Peak 6025 from nnoeabs.peaks (8.14, 8.14, 122.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 6 + H VAL 6 OK 100 100 - 100 H PHE 79 + H PHE 79 OK 54 54 - 100 Peak 6027 from nnoeabs.peaks (4.33, 8.14, 122.35 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.99: * HA THR 5 + H VAL 6 OK 99 100 100 99 2.1-2.4 35=97, 34/4.1=31...(7) HA ALA 3 - H VAL 6 far 0 100 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 6028 from nnoeabs.peaks (4.19, 8.14, 122.35 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 5 + H VAL 6 OK 100 100 100 100 2.5-3.9 40=100, 33/6027=86...(5) HA ALA 62 - H VAL 6 far 0 100 0 - 6.9-13.5 HB THR 74 - H PHE 79 far 0 31 0 - 7.2-8.0 HA GLN 72 - H PHE 79 far 0 59 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6029 from nnoeabs.peaks (1.13, 8.14, 122.35 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 5 + H VAL 6 OK 100 100 100 100 2.1-3.2 4.1=100 HD3 LYS 98 - H PHE 79 far 0 52 0 - 7.0-8.6 HB2 LYS 98 - H PHE 79 far 0 58 0 - 8.7-9.5 HB VAL 14 - H PHE 79 far 0 59 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6030 from nnoeabs.peaks (4.10, 8.14, 122.35 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 6 + H VAL 6 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 8 - H VAL 6 far 0 95 0 - 6.0-8.5 Violated in 0 structures by 0.00 A. Peak 6031 from nnoeabs.peaks (1.99, 8.14, 122.35 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.99: * HB VAL 6 + H VAL 6 OK 99 100 100 99 2.5-3.2 52=75, 2.1/6033=69...(9) HB2 GLN 72 - H PHE 79 far 0 62 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6032 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.98: * QG1 VAL 6 + H VAL 6 OK 98 100 100 98 1.9-2.2 2.1/6031=56, 4.0=42...(13) QG2 VAL 6 - H VAL 6 far 0 100 0 - 3.8-4.0 HD2 LYS 98 - H PHE 79 far 0 48 0 - 5.9-9.3 QG2 ILE 23 - H PHE 79 far 0 29 0 - 7.2-7.7 QG2 VAL 102 - H PHE 79 far 0 62 0 - 7.4-7.9 HB2 LYS 84 - H PHE 79 far 0 62 0 - 9.4-11.4 QD1 LEU 12 - H PHE 79 far 0 62 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6033 from nnoeabs.peaks (0.84, 8.14, 122.35 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.97: QG1 VAL 6 + H VAL 6 OK 97 100 100 97 1.9-2.2 2.1/6031=56, 4.0=42...(13) ! QG2 VAL 6 - H VAL 6 far 0 100 0 - 3.8-4.0 HD2 LYS 98 - H PHE 79 far 0 42 0 - 5.9-9.3 QG2 ILE 23 - H PHE 79 far 0 35 0 - 7.2-7.7 QG2 VAL 102 - H PHE 79 far 0 62 0 - 7.4-7.9 HB2 LYS 84 - H PHE 79 far 0 62 0 - 9.4-11.4 QD1 LEU 12 - H PHE 79 far 0 61 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6035 from nnoeabs.peaks (8.47, 8.47, 124.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 7 + H HIS 7 OK 100 100 - 100 Peak 6037 from nnoeabs.peaks (4.10, 8.47, 124.69 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 6 + H HIS 7 OK 100 100 100 100 2.2-3.4 3.6=100 HB THR 8 - H HIS 7 far 0 95 0 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 6042 from nnoeabs.peaks (3.10, 8.47, 124.69 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + H HIS 7 OK 100 100 100 100 2.5-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 6043 from nnoeabs.peaks (3.04, 8.47, 124.69 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + H HIS 7 OK 100 100 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 6047 from nnoeabs.peaks (8.07, 8.07, 118.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + H THR 8 OK 100 100 - 100 Peak 6049 from nnoeabs.peaks (4.68, 8.07, 118.01 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 7 + H THR 8 OK 100 100 100 100 2.2-2.9 8675=100, 3.0/6051=26...(5) Violated in 0 structures by 0.00 A. Peak 6050 from nnoeabs.peaks (3.10, 8.07, 118.01 ppm; 4.75 A increased from 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + H THR 8 OK 100 100 100 100 3.8-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6051 from nnoeabs.peaks (3.04, 8.07, 118.01 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + H THR 8 OK 100 100 100 100 4.1-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6054 from nnoeabs.peaks (4.59, 8.07, 118.01 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 8 + H THR 8 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6055 from nnoeabs.peaks (4.08, 8.07, 118.01 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 8 + H THR 8 OK 100 100 100 100 2.7-3.1 96=100, ~94=39, ~102=39...(5) HA VAL 6 - H THR 8 far 9 95 10 - 3.9-5.6 Violated in 0 structures by 0.00 A. Peak 6056 from nnoeabs.peaks (1.08, 8.07, 118.01 ppm; 4.10 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 8 + H THR 8 OK 100 100 100 100 3.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 6057 from nnoeabs.peaks (8.51, 8.07, 118.01 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: * H SER 9 + H THR 8 OK 100 100 100 100 3.5-4.3 4.6=100 H HIS 7 + H THR 8 OK 73 73 100 100 2.6-4.2 4.7=100 H ILE 28 - H THR 8 far 0 98 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 6058 from nnoeabs.peaks (8.51, 8.51, 118.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 9 + H SER 9 OK 100 100 - 100 H GLU 56 + H GLU 56 OK 28 28 - 100 Peak 6059 from nnoeabs.peaks (8.07, 8.51, 118.95 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: * H THR 8 + H SER 9 OK 100 100 100 100 3.5-4.3 4.6=100 H LYS 52 - H GLU 56 far 0 46 0 - 5.9-6.0 H GLN 50 - H GLU 56 far 0 46 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 6060 from nnoeabs.peaks (4.59, 8.51, 118.95 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.97: * HA THR 8 + H SER 9 OK 97 100 100 97 2.2-2.3 95=94, 94/6062=35...(4) HA ILE 11 - H SER 9 far 0 87 0 - 8.6-8.8 HB THR 37 - H GLU 56 far 0 56 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 6061 from nnoeabs.peaks (4.08, 8.51, 118.95 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.44: HA ASP 53 + H GLU 56 OK 44 47 100 95 3.2-3.8 1599=45, 1710/4.0=36...(9) ! HB THR 8 - H SER 9 far 0 100 0 - 4.3-4.4 HA LYS 58 - H GLU 56 far 0 42 0 - 7.1-7.3 HA VAL 6 - H SER 9 far 0 95 0 - 7.4-8.3 Violated in 2 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (1.08, 8.51, 118.95 ppm; 3.61 A increased from 3.40 A): 1 out of 4 assignments used, quality = 0.97: * QG2 THR 8 + H SER 9 OK 97 100 100 97 3.3-3.5 94/6060=73, 4.1=69...(6) HG LEU 51 - H GLU 56 far 0 40 0 - 6.3-6.7 HG12 ILE 11 - H SER 9 far 0 65 0 - 6.8-7.0 HB2 LEU 51 - H GLU 56 far 0 47 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 6063 from nnoeabs.peaks (4.47, 8.51, 118.95 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 9 + H SER 9 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 32 - H SER 9 far 0 94 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 6064 from nnoeabs.peaks (3.65, 8.51, 118.95 ppm; 3.60 A increased from 3.20 A): 2 out of 5 assignments used, quality = 0.99: HB3 SER 9 + H SER 9 OK 93 100 100 93 2.2-3.5 4.0=73, 8684/6060=42...(7) * HB2 SER 9 + H SER 9 OK 92 100 100 92 2.6-3.5 4.0=73, 1.8/111=30...(6) HA2 GLY 30 - H SER 9 far 0 70 0 - 7.4-7.6 HB3 SER 34 - H SER 9 far 0 100 0 - 8.4-8.8 HA GLU 63 - H GLU 56 far 0 40 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (3.65, 8.51, 118.95 ppm; 3.60 A increased from 3.20 A): 2 out of 5 assignments used, quality = 0.99: * HB3 SER 9 + H SER 9 OK 93 100 100 93 2.2-3.5 4.0=73, 8684/6060=42...(7) HB2 SER 9 + H SER 9 OK 92 100 100 92 2.6-3.5 4.0=73, 1.8/111=30...(6) HA2 GLY 30 - H SER 9 far 0 65 0 - 7.4-7.6 HB3 SER 34 - H SER 9 far 0 100 0 - 8.4-8.8 HA GLU 63 - H GLU 56 far 0 42 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 6066 from nnoeabs.peaks (8.17, 8.51, 118.95 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: ! H PHE 10 - H SER 9 far 0 100 0 - 4.5-4.6 H VAL 29 - H SER 9 far 0 91 0 - 5.5-5.8 H VAL 6 - H SER 9 far 0 73 0 - 7.3-9.9 H LEU 70 - H GLU 56 far 0 56 0 - 9.1-9.8 Violated in 20 structures by 0.96 A. Peak 6067 from nnoeabs.peaks (8.17, 8.17, 119.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 10 + H PHE 10 OK 100 100 - 100 Peak 6068 from nnoeabs.peaks (8.51, 8.17, 119.03 ppm; 3.31 A): 0 out of 4 assignments used, quality = 0.00: H ILE 28 - H PHE 10 far 0 98 0 - 4.1-4.3 ! H SER 9 - H PHE 10 far 0 100 0 - 4.5-4.6 H HIS 7 - H PHE 10 far 0 73 0 - 8.9-10.7 H ILE 67 - H PHE 10 far 0 71 0 - 9.8-10.4 Violated in 20 structures by 0.56 A. Peak 6069 from nnoeabs.peaks (4.47, 8.17, 119.03 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.96: * HA SER 9 + H PHE 10 OK 96 100 100 96 2.6-2.6 110=82, 8697/6075=25...(10) Violated in 0 structures by 0.00 A. Peak 6070 from nnoeabs.peaks (3.65, 8.17, 119.03 ppm; 3.03 A): 2 out of 2 assignments used, quality = 0.98: * HB2 SER 9 + H PHE 10 OK 95 100 100 95 2.1-3.1 120=53, 3.0/6069=51...(11) HB3 SER 9 + H PHE 10 OK 55 100 60 92 2.4-3.6 3.0/6069=51, 1.8/120=40...(10) Violated in 0 structures by 0.00 A. Peak 6071 from nnoeabs.peaks (3.65, 8.17, 119.03 ppm; 3.03 A): 2 out of 2 assignments used, quality = 0.98: HB2 SER 9 + H PHE 10 OK 95 100 100 95 2.1-3.1 120=53, 3.0/6069=51...(11) * HB3 SER 9 + H PHE 10 OK 55 100 60 92 2.4-3.6 3.0/6069=51, 1.8/120=40...(10) Violated in 0 structures by 0.00 A. Peak 6072 from nnoeabs.peaks (5.32, 8.17, 119.03 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + H PHE 10 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 26 - H PHE 10 far 0 100 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 6073 from nnoeabs.peaks (2.82, 8.17, 119.03 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.98: * HB2 PHE 10 + H PHE 10 OK 98 100 100 98 2.7-2.8 2.5/6075=63, 4.0=62...(7) Violated in 0 structures by 0.00 A. Peak 6074 from nnoeabs.peaks (2.66, 8.17, 119.03 ppm; 3.98 A increased from 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + H PHE 10 OK 100 100 100 100 3.8-3.9 137=99, 1.8/6073=88...(6) HB3 ASP 65 - H PHE 10 far 0 100 0 - 7.0-7.6 HG3 GLN 72 - H PHE 10 far 0 84 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 6075 from nnoeabs.peaks (7.04, 8.17, 119.03 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.97: * QD PHE 10 + H PHE 10 OK 97 100 100 97 2.8-3.1 2.5/6073=56, 2.5/6074=45...(10) HD21 ASN 68 - H PHE 10 far 0 99 0 - 5.7-6.4 HE22 GLN 72 - H PHE 10 far 0 96 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 6078 from nnoeabs.peaks (8.97, 8.17, 119.03 ppm; 4.60 A increased from 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 11 + H PHE 10 OK 100 100 100 100 4.4-4.4 4.7=97, 6081/3.0=94...(13) H ASP 26 - H PHE 10 far 0 73 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 6079 from nnoeabs.peaks (8.97, 8.97, 120.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 11 + H ILE 11 OK 100 100 - 100 Peak 6080 from nnoeabs.peaks (8.17, 8.97, 120.10 ppm; 4.67 A increased from 4.39 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 10 + H ILE 11 OK 100 100 100 100 4.4-4.4 4.7=100 H VAL 29 - H ILE 11 far 0 91 0 - 8.2-8.4 H LEU 70 - H ILE 11 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 6081 from nnoeabs.peaks (5.32, 8.97, 120.10 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.99: * HA PHE 10 + H ILE 11 OK 99 100 100 99 2.3-2.4 128=74, 3.0/6083=30...(18) HA ASP 26 - H ILE 11 far 0 100 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 6082 from nnoeabs.peaks (2.82, 8.97, 120.10 ppm; 3.87 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 10 + H ILE 11 OK 100 100 100 100 3.7-3.8 1.8/6083=78, 136=78...(8) Violated in 0 structures by 0.00 A. Peak 6083 from nnoeabs.peaks (2.66, 8.97, 120.10 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + H ILE 11 OK 100 100 100 100 2.5-2.6 144=75, 3.0/6081=73...(9) HG3 GLN 72 - H ILE 11 far 0 84 0 - 8.4-8.7 HB3 ASP 65 - H ILE 11 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 6084 from nnoeabs.peaks (7.04, 8.97, 120.10 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 10 + H ILE 11 OK 100 100 100 100 3.6-3.9 2.5/6083=69, 4.5=68...(11) HD21 ASN 68 - H ILE 11 far 0 99 0 - 6.8-7.6 HE22 GLN 72 - H ILE 11 far 0 96 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6087 from nnoeabs.peaks (4.57, 8.97, 120.10 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 11 + H ILE 11 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 65 - H ILE 11 far 0 88 0 - 8.1-8.5 HA THR 8 - H ILE 11 far 0 87 0 - 8.8-8.9 HB THR 37 - H ILE 11 far 0 90 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 6088 from nnoeabs.peaks (1.63, 8.97, 120.10 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: * HB ILE 11 + H ILE 11 OK 99 100 100 99 3.1-3.1 153=65, 2.9/6090=50...(13) HB ILE 28 - H ILE 11 far 0 99 0 - 6.2-6.3 HB3 LYS 13 - H ILE 11 far 0 75 0 - 9.0-9.2 HD2 LYS 58 - H ILE 11 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6089 from nnoeabs.peaks (0.85, 8.97, 120.10 ppm; 4.13 A increased from 3.30 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 11 + H ILE 11 OK 100 100 100 100 4.0-4.0 4.0=100 QG2 VAL 25 - H ILE 11 far 0 100 0 - 4.9-5.0 QD1 LEU 12 - H ILE 11 far 0 100 0 - 5.7-6.1 QD1 LEU 51 - H ILE 11 far 0 100 0 - 6.6-6.9 QG1 VAL 103 - H ILE 11 far 0 92 0 - 7.8-8.4 QG2 VAL 102 - H ILE 11 far 0 98 0 - 8.1-8.6 QG1 VAL 6 - H ILE 11 far 0 99 0 - 8.7-12.3 QG2 VAL 6 - H ILE 11 far 0 98 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 6090 from nnoeabs.peaks (1.05, 8.97, 120.10 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + H ILE 11 OK 100 100 100 100 3.4-3.5 169=95, 1.8/177=72...(18) QG2 THR 33 - H ILE 11 far 0 75 0 - 5.3-5.5 QG2 THR 8 - H ILE 11 far 0 65 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 6091 from nnoeabs.peaks (1.42, 8.97, 120.10 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 11 + H ILE 11 OK 100 100 100 100 2.5-2.6 177=100, 1.8/6090=86...(18) HB2 LEU 36 - H ILE 11 far 0 65 0 - 5.5-5.8 HG LEU 70 - H ILE 11 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6092 from nnoeabs.peaks (0.77, 8.97, 120.10 ppm; 4.26 A increased from 3.79 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 11 + H ILE 11 OK 100 100 100 100 4.1-4.1 185=99, 2.1/6090=86...(19) QD2 LEU 36 - H ILE 11 far 0 87 0 - 4.4-4.6 QG2 VAL 69 - H ILE 11 far 0 98 0 - 5.6-5.8 QG2 ILE 28 - H ILE 11 far 0 96 0 - 6.3-6.5 HB3 LEU 55 - H ILE 11 far 0 100 0 - 9.3-9.9 QD1 ILE 23 - H ILE 11 far 0 98 0 - 9.4-9.8 QG1 VAL 29 - H ILE 11 far 0 97 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 6093 from nnoeabs.peaks (9.16, 8.97, 120.10 ppm; 4.47 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + H ILE 11 OK 100 100 100 100 4.4-4.4 6096/3.0=93, 4.7=89...(7) H GLN 27 - H ILE 11 far 0 95 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 6094 from nnoeabs.peaks (9.16, 9.16, 127.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + H LEU 12 OK 100 100 - 100 Peak 6095 from nnoeabs.peaks (8.97, 9.16, 127.98 ppm; 4.66 A increased from 4.14 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 11 + H LEU 12 OK 100 100 100 100 4.4-4.4 4.7=100 H ASP 26 - H LEU 12 poor 18 73 25 - 4.7-4.8 H ASN 71 - H LEU 12 far 0 81 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6096 from nnoeabs.peaks (4.57, 9.16, 127.98 ppm; 2.71 A): 1 out of 1 assignment used, quality = 0.98: * HA ILE 11 + H LEU 12 OK 98 100 100 98 2.4-2.4 152=87, 162/6098=38...(9) Violated in 0 structures by 0.00 A. Peak 6097 from nnoeabs.peaks (1.63, 9.16, 127.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + H LEU 12 OK 100 100 100 100 3.2-3.3 160=100, 2.1/6098=81...(7) HB3 LYS 13 - H LEU 12 far 0 75 0 - 6.7-6.9 HB ILE 28 - H LEU 12 far 0 99 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 6098 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.99: * QG2 ILE 11 + H LEU 12 OK 99 100 100 99 1.9-1.9 168=79, 2.1/160=51...(9) QD1 LEU 12 - H LEU 12 far 0 100 0 - 4.4-4.6 QG2 VAL 102 - H LEU 12 far 0 98 0 - 4.6-5.1 QG2 VAL 25 - H LEU 12 far 0 100 0 - 4.9-5.2 QG1 VAL 103 - H LEU 12 far 0 92 0 - 5.6-6.0 QD1 LEU 51 - H LEU 12 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 6099 from nnoeabs.peaks (1.05, 9.16, 127.98 ppm; 4.72 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 11 + H LEU 12 OK 100 100 100 100 4.6-4.7 176=100, 165/6098=96...(7) QG2 THR 33 - H LEU 12 far 0 75 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 6100 from nnoeabs.peaks (1.42, 9.16, 127.98 ppm; 5.18 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + H LEU 12 OK 100 100 100 100 5.0-5.0 3.2/6098=96, 2.9/160=95...(6) HB2 LEU 36 - H LEU 12 far 0 65 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 6101 from nnoeabs.peaks (0.77, 9.16, 127.98 ppm; 4.76 A increased from 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 11 + H LEU 12 OK 100 100 100 100 4.6-4.7 188/6098=98, 192=91...(7) QG2 VAL 69 - H LEU 12 far 0 98 0 - 6.7-6.9 QD2 LEU 36 - H LEU 12 far 0 87 0 - 7.5-7.8 QG2 ILE 23 - H LEU 12 far 0 63 0 - 8.0-8.3 QD1 ILE 23 - H LEU 12 far 0 98 0 - 8.3-8.7 QG2 ILE 28 - H LEU 12 far 0 96 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 6102 from nnoeabs.peaks (4.68, 9.16, 127.98 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + H LEU 12 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6103 from nnoeabs.peaks (1.18, 9.16, 127.98 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LEU 12 + H LEU 12 OK 99 100 100 99 3.0-3.2 1.8/6104=71, 201=65...(10) HG2 LYS 13 - H LEU 12 far 0 73 0 - 4.4-4.7 HG3 LYS 13 - H LEU 12 far 0 73 0 - 5.2-6.1 QD1 LEU 36 - H LEU 12 far 0 75 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 6104 from nnoeabs.peaks (1.86, 9.16, 127.98 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 12 + H LEU 12 OK 99 100 100 99 2.6-2.7 1.8/6103=70, 3.9=60...(11) HB VAL 103 - H LEU 12 far 0 100 0 - 4.6-5.0 HB VAL 76 - H LEU 12 far 0 95 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 6105 from nnoeabs.peaks (1.53, 9.16, 127.98 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 12 + H LEU 12 OK 100 100 100 100 4.4-4.5 3.0/6104=88, 3.0/6103=88...(8) QB ALA 73 - H LEU 12 far 0 100 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 6106 from nnoeabs.peaks (0.85, 9.16, 127.98 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.99: QG2 ILE 11 + H LEU 12 OK 99 100 100 99 1.9-1.9 168=80, 2.1/160=52...(9) ! QD1 LEU 12 - H LEU 12 far 0 100 0 - 4.4-4.6 QG2 VAL 102 - H LEU 12 far 0 100 0 - 4.6-5.1 QG2 VAL 25 - H LEU 12 far 0 100 0 - 4.9-5.2 QG1 VAL 103 - H LEU 12 far 0 85 0 - 5.6-6.0 QD1 LEU 51 - H LEU 12 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 6107 from nnoeabs.peaks (0.63, 9.16, 127.98 ppm; 4.50 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + H LEU 12 OK 100 100 100 100 4.1-4.4 233=100, 3.1/6104=82...(9) Violated in 0 structures by 0.00 A. Peak 6108 from nnoeabs.peaks (8.85, 9.16, 127.98 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 13 + H LEU 12 OK 100 100 100 100 4.2-4.4 4.6=90, 6111/3.0=86...(8) H GLU 101 - H LEU 12 far 0 100 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 6109 from nnoeabs.peaks (8.85, 8.85, 126.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 13 + H LYS 13 OK 100 100 - 100 Peak 6110 from nnoeabs.peaks (9.16, 8.85, 126.44 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + H LYS 13 OK 100 100 100 100 4.2-4.4 4.6=100 H GLN 27 - H LYS 13 far 0 95 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 6111 from nnoeabs.peaks (4.68, 8.85, 126.44 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + H LYS 13 OK 100 100 100 100 2.1-2.2 200=96, 3.7/6114=34...(13) HA SER 105 - H LYS 13 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6112 from nnoeabs.peaks (1.18, 8.85, 126.44 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.92: HG3 LYS 13 + H LYS 13 OK 72 73 100 98 3.0-3.8 3.0/6118=59, 4.9=54...(14) HG2 LYS 13 + H LYS 13 OK 71 73 100 97 3.2-3.5 3.0/6118=59, 4.9=54...(13) ! HB2 LEU 12 - H LYS 13 far 0 100 0 - 4.2-4.3 QD1 LEU 36 - H LYS 13 far 0 75 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6113 from nnoeabs.peaks (1.86, 8.85, 126.44 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 12 + H LYS 13 OK 100 100 100 100 4.1-4.3 4.5=100 HB VAL 103 + H LYS 13 OK 99 100 100 100 4.4-4.8 10228/2.9=74...(11) HB VAL 76 - H LYS 13 far 0 95 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 6114 from nnoeabs.peaks (1.53, 8.85, 126.44 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: * HG LEU 12 + H LYS 13 OK 99 100 100 99 2.6-2.9 224=80, 3.7/6111=55...(9) QB ALA 73 - H LYS 13 far 0 100 0 - 5.7-6.2 HG LEU 36 - H LYS 13 far 0 61 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6115 from nnoeabs.peaks (0.85, 8.85, 126.44 ppm; 3.61 A increased from 3.21 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 12 + H LYS 13 OK 99 100 100 99 3.2-3.7 2.1/6114=65, 232=51...(10) QG2 VAL 25 + H LYS 13 OK 94 100 100 94 3.4-3.7 672/10800=49, 232=48...(8) QG2 ILE 11 - H LYS 13 far 0 100 0 - 4.8-5.0 QG1 VAL 103 - H LYS 13 far 0 85 0 - 5.4-5.8 QG2 VAL 102 - H LYS 13 far 0 100 0 - 5.8-6.1 QD1 LEU 51 - H LYS 13 far 0 99 0 - 5.9-6.2 HG LEU 15 - H LYS 13 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6116 from nnoeabs.peaks (0.63, 8.85, 126.44 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + H LYS 13 OK 100 100 100 100 4.2-4.4 240=96, 2.1/6114=86...(9) Violated in 0 structures by 0.00 A. Peak 6117 from nnoeabs.peaks (5.15, 8.85, 126.44 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + H LYS 13 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6118 from nnoeabs.peaks (1.31, 8.85, 126.44 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 13 + H LYS 13 OK 100 100 100 100 2.4-2.6 4.0=97, 3.0/6120=40...(9) HG12 ILE 28 - H LYS 13 far 0 61 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6119 from nnoeabs.peaks (1.60, 8.85, 126.44 ppm; 4.12 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 13 + H LYS 13 OK 100 100 100 100 3.6-3.7 4.0=100 HB ILE 11 - H LYS 13 far 0 75 0 - 5.0-5.3 HG13 ILE 77 - H LYS 13 far 0 82 0 - 8.9-9.3 HG LEU 36 - H LYS 13 far 0 70 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6120 from nnoeabs.peaks (1.15, 8.85, 126.44 ppm; 3.62 A): 2 out of 6 assignments used, quality = 0.99: * HG2 LYS 13 + H LYS 13 OK 96 100 100 96 3.2-3.5 285=51, 3.0/6118=49...(13) HG3 LYS 13 + H LYS 13 OK 63 100 65 97 3.0-3.8 3.0/6118=49, 285=44...(14) HB2 LEU 12 - H LYS 13 far 0 73 0 - 4.2-4.3 HB VAL 14 - H LYS 13 far 0 84 0 - 6.2-6.4 HG LEU 51 - H LYS 13 far 0 61 0 - 8.6-9.0 QD1 LEU 36 - H LYS 13 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6121 from nnoeabs.peaks (1.15, 8.85, 126.44 ppm; 3.62 A): 2 out of 6 assignments used, quality = 0.99: HG2 LYS 13 + H LYS 13 OK 96 100 100 96 3.2-3.5 285=51, 3.0/6118=49...(13) * HG3 LYS 13 + H LYS 13 OK 63 100 65 97 3.0-3.8 3.0/6118=49, 285=44...(14) HB2 LEU 12 - H LYS 13 far 0 73 0 - 4.2-4.3 HB VAL 14 - H LYS 13 far 0 84 0 - 6.2-6.4 HG LEU 51 - H LYS 13 far 0 61 0 - 8.6-9.0 QD1 LEU 36 - H LYS 13 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6122 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: ! HD2 LYS 13 - H LYS 13 far 0 100 0 - 4.9-5.3 HD3 LYS 13 - H LYS 13 far 0 100 0 - 5.3-5.5 HB2 LEU 36 - H LYS 13 far 0 92 0 - 8.7-9.3 HB3 LEU 51 - H LYS 13 far 0 100 0 - 9.2-9.7 Violated in 20 structures by 0.87 A. Peak 6123 from nnoeabs.peaks (1.48, 8.85, 126.44 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: HD2 LYS 13 - H LYS 13 far 0 100 0 - 4.9-5.3 ! HD3 LYS 13 - H LYS 13 far 0 100 0 - 5.3-5.5 HB2 LEU 36 - H LYS 13 far 0 92 0 - 8.7-9.3 HB3 LEU 51 - H LYS 13 far 0 100 0 - 9.2-9.7 Violated in 20 structures by 0.87 A. Peak 6126 from nnoeabs.peaks (8.54, 8.85, 126.44 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + H LYS 13 OK 100 100 100 100 4.5-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6127 from nnoeabs.peaks (8.54, 8.54, 119.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + H VAL 14 OK 100 100 - 100 Peak 6128 from nnoeabs.peaks (8.85, 8.54, 119.92 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 13 + H VAL 14 OK 100 100 100 100 4.5-4.6 4.6=100 H SER 105 + H VAL 14 OK 87 99 95 93 3.7-4.8 10248=73, 3.6/10803=66 Violated in 0 structures by 0.00 A. Peak 6129 from nnoeabs.peaks (5.15, 8.54, 119.92 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.99: * HA LYS 13 + H VAL 14 OK 99 100 100 99 2.3-2.3 3.6=96, 3.0/273=37...(8) Violated in 0 structures by 0.00 A. Peak 6138 from nnoeabs.peaks (5.36, 8.54, 119.92 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + H VAL 14 OK 100 100 100 100 2.9-2.9 3.0=100 HG1 THR 37 - H VAL 14 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6139 from nnoeabs.peaks (1.12, 8.54, 119.92 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 14 + H VAL 14 OK 100 100 100 100 2.8-2.9 4.0=100 HG2 LYS 13 - H VAL 14 far 0 84 0 - 4.2-4.5 HG3 LYS 13 - H VAL 14 far 0 84 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 6140 from nnoeabs.peaks (0.50, 8.54, 119.92 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 14 + H VAL 14 OK 100 100 100 100 2.9-3.0 4.0=100 QD2 LEU 51 - H VAL 14 far 0 85 0 - 8.4-8.7 HG12 ILE 77 - H VAL 14 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 6141 from nnoeabs.peaks (0.95, 8.54, 119.92 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + H VAL 14 OK 100 100 100 100 3.9-3.9 4.0=100 HB2 LEU 15 - H VAL 14 far 0 99 0 - 5.1-5.3 QG1 VAL 76 - H VAL 14 far 0 100 0 - 5.4-5.8 QG1 VAL 25 - H VAL 14 far 0 82 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 6142 from nnoeabs.peaks (8.89, 8.54, 119.92 ppm; 4.84 A): 3 out of 3 assignments used, quality = 1.00: * H LEU 15 + H VAL 14 OK 100 100 100 100 4.0-4.3 4.6=100 H SER 105 + H VAL 14 OK 73 79 100 92 3.7-4.8 3.6/10803=70, 10248=66 H ALA 24 + H VAL 14 OK 43 82 55 95 4.8-5.1 10317/3.0=61...(8) Violated in 0 structures by 0.00 A. Peak 6143 from nnoeabs.peaks (8.89, 8.89, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 15 + H LEU 15 OK 100 100 - 100 Peak 6145 from nnoeabs.peaks (5.36, 8.89, 126.92 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + H LEU 15 OK 100 100 100 100 2.1-2.2 3.6=100 HG1 THR 37 - H LEU 15 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 6146 from nnoeabs.peaks (1.12, 8.89, 126.92 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 14 + H LEU 15 OK 100 100 100 100 4.0-4.3 4.6=100 HG2 LYS 13 - H LEU 15 far 0 84 0 - 7.6-8.2 HG3 LYS 13 - H LEU 15 far 0 84 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 6147 from nnoeabs.peaks (0.50, 8.89, 126.92 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 14 + H LEU 15 OK 100 100 100 100 3.9-4.1 4.2=100 HG12 ILE 77 - H LEU 15 far 0 100 0 - 7.4-7.9 QD2 LEU 51 - H LEU 15 far 0 85 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 6148 from nnoeabs.peaks (0.95, 8.89, 126.92 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 14 + H LEU 15 OK 100 100 100 100 2.3-2.9 363=100, 8121/8881=51...(10) HB2 LEU 15 + H LEU 15 OK 99 99 100 100 2.4-2.7 4.0=96, 8127/8887=57...(9) QG1 VAL 76 - H LEU 15 far 0 100 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 6149 from nnoeabs.peaks (4.96, 8.89, 126.92 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + H LEU 15 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6150 from nnoeabs.peaks (0.96, 8.89, 126.92 ppm; 3.97 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + H LEU 15 OK 100 100 100 100 2.4-2.7 4.0=96, 8127/8887=55...(9) QG1 VAL 14 + H LEU 15 OK 99 99 100 100 2.3-2.9 363=99, 8121/8881=51...(10) QG1 VAL 76 - H LEU 15 far 0 96 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 6151 from nnoeabs.peaks (1.23, 8.89, 126.92 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + H LEU 15 OK 100 100 100 100 2.7-2.9 4.0=100 HG13 ILE 23 - H LEU 15 far 0 100 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 6152 from nnoeabs.peaks (0.84, 8.89, 126.92 ppm; 4.31 A increased from 3.63 A): 1 out of 11 assignments used, quality = 0.59: QG2 ILE 23 + H LEU 15 OK 59 61 100 95 4.0-4.4 8812/4.2=69, 3.2/8829=50...(6) ! HG LEU 15 - H LEU 15 far 0 100 0 - 4.4-4.6 QD1 LEU 17 - H LEU 15 far 0 100 0 - 5.2-6.1 QD2 LEU 17 - H LEU 15 far 0 100 0 - 6.5-6.9 QD1 LEU 109 - H LEU 15 far 0 100 0 - 6.8-15.9 QG1 VAL 103 - H LEU 15 far 0 77 0 - 7.0-7.5 QD1 LEU 12 - H LEU 15 far 0 100 0 - 7.1-7.5 QG2 VAL 102 - H LEU 15 far 0 100 0 - 8.0-8.3 QG2 VAL 25 - H LEU 15 far 0 100 0 - 8.2-8.7 QD1 LEU 51 - H LEU 15 far 0 96 0 - 9.5-10.1 QG2 ILE 11 - H LEU 15 far 0 99 0 - 9.6-10.1 Violated in 1 structures by 0.00 A. Peak 6155 from nnoeabs.peaks (9.17, 8.89, 126.92 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + H LEU 15 OK 100 100 100 100 4.1-4.5 4.6=100 HE1 TRP 80 - H LEU 15 far 0 81 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 6156 from nnoeabs.peaks (9.17, 9.17, 129.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 16 + H TRP 16 OK 100 100 - 100 Peak 6157 from nnoeabs.peaks (8.89, 9.17, 129.32 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 15 + H TRP 16 OK 100 100 100 100 4.1-4.5 4.6=100 H SER 105 + H TRP 16 OK 78 79 100 99 3.5-4.0 10733=78, 10249/3.6=53...(8) H ALA 24 - H TRP 16 far 0 82 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 6158 from nnoeabs.peaks (4.96, 9.17, 129.32 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + H TRP 16 OK 100 100 100 100 2.1-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 6159 from nnoeabs.peaks (0.96, 9.17, 129.32 ppm; 4.47 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + H TRP 16 OK 99 100 100 99 4.4-4.6 4.6=92, 3.1/411=63...(5) QG1 VAL 14 + H TRP 16 OK 99 99 100 100 3.5-4.2 8974=94, 8833/2.9=70...(9) QG1 VAL 76 - H TRP 16 far 0 96 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 6161 from nnoeabs.peaks (0.84, 9.17, 129.32 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.91: * HG LEU 15 + H TRP 16 OK 91 100 100 91 3.3-3.9 2.1/411=83, 3.0/6159=36...(4) QD2 LEU 17 - H TRP 16 far 0 100 0 - 5.0-5.8 QD1 LEU 17 - H TRP 16 far 0 100 0 - 5.5-6.4 QD1 LEU 109 - H TRP 16 far 0 100 0 - 6.1-13.4 QG2 ILE 23 - H TRP 16 far 0 61 0 - 7.1-7.7 QG1 VAL 103 - H TRP 16 far 0 77 0 - 7.4-7.9 QG2 VAL 102 - H TRP 16 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6163 from nnoeabs.peaks (0.44, 9.17, 129.32 ppm; 5.12 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 15 + H TRP 16 OK 100 100 100 100 2.2-3.2 4.9=100 Violated in 0 structures by 0.00 A. Peak 6165 from nnoeabs.peaks (3.13, 9.17, 129.32 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + H TRP 16 OK 100 100 100 100 2.8-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 6166 from nnoeabs.peaks (3.78, 9.17, 129.32 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 16 + H TRP 16 OK 100 100 100 100 2.3-2.4 4.0=100 HB3 SER 105 - H TRP 16 poor 17 70 25 - 3.7-5.5 HB2 SER 105 - H TRP 16 far 4 71 5 - 3.9-6.7 HA TRP 80 - H TRP 16 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 6173 from nnoeabs.peaks (6.92, 6.92, 124.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 17 + H LEU 17 OK 100 100 - 100 Peak 6175 from nnoeabs.peaks (4.71, 6.92, 124.25 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 16 + H LEU 17 OK 100 100 100 100 2.1-2.2 3.6=100 HA ASN 108 - H LEU 17 far 0 91 0 - 7.7-19.5 Violated in 0 structures by 0.00 A. Peak 6183 from nnoeabs.peaks (5.05, 6.92, 124.25 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 17 + H LEU 17 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6186 from nnoeabs.peaks (1.38, 6.92, 124.25 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 17 + H LEU 17 OK 100 100 100 100 3.0-3.4 466=100, 2.1/482=82...(11) HD3 LYS 84 - H LEU 17 far 0 98 0 - 8.2-11.5 HG LEU 83 - H LEU 17 far 0 73 0 - 8.7-10.6 HG3 LYS 84 - H LEU 17 far 0 99 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 6187 from nnoeabs.peaks (0.84, 6.92, 124.25 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + H LEU 17 OK 100 100 100 100 3.4-4.1 2.1/482=73, 2.1/466=72...(14) QD2 LEU 17 + H LEU 17 OK 100 100 100 100 4.0-4.3 482=100, 447/3.0=82...(10) QD1 LEU 109 - H LEU 17 far 0 100 0 - 5.9-16.2 HG LEU 15 - H LEU 17 far 0 100 0 - 6.0-6.7 QG2 ILE 23 - H LEU 17 far 0 71 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 6188 from nnoeabs.peaks (0.84, 6.92, 124.25 ppm; 4.23 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 17 + H LEU 17 OK 100 100 100 100 4.0-4.3 482=100, 448/3.0=82...(10) QD1 LEU 17 + H LEU 17 OK 100 100 100 100 3.4-4.1 2.1/482=73, 2.1/466=72...(14) QD1 LEU 109 - H LEU 17 far 0 100 0 - 5.9-16.2 HG LEU 15 - H LEU 17 far 0 100 0 - 6.0-6.7 QG2 ILE 23 - H LEU 17 far 0 57 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 6190 from nnoeabs.peaks (8.40, 8.40, 118.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 18 + H ASP 18 OK 100 100 - 100 H ASP 53 + H ASP 53 OK 85 85 - 100 Peak 6192 from nnoeabs.peaks (5.05, 8.40, 118.06 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 17 + H ASP 18 OK 100 100 100 100 2.6-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6193 from nnoeabs.peaks (1.86, 8.40, 118.06 ppm; 5.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 17 + H ASP 18 OK 100 100 100 100 1.9-2.1 4.6=100 HG3 GLU 56 + H ASP 53 OK 50 53 95 98 4.2-5.9 3.0/9451=60, ~9528=53...(7) HB3 GLU 56 - H ASP 53 far 0 72 0 - 6.0-6.6 HB2 GLN 89 - H ASP 18 far 0 100 0 - 8.0-13.7 HB2 GLU 110 - H ASP 18 far 0 73 0 - 8.6-23.4 HB3 GLU 110 - H ASP 18 far 0 77 0 - 9.0-22.1 Violated in 0 structures by 0.00 A. Peak 6194 from nnoeabs.peaks (2.36, 8.40, 118.06 ppm; 4.69 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 17 + H ASP 18 OK 100 100 100 100 3.3-3.6 4.6=100 HG2 GLU 56 - H ASP 53 far 4 78 5 - 4.7-6.4 HG3 GLN 19 - H ASP 18 far 0 75 0 - 5.6-7.4 HG2 GLU 54 - H ASP 53 far 0 85 0 - 6.2-6.6 HG2 GLN 50 - H ASP 53 far 0 69 0 - 6.2-6.6 HB2 PHE 41 - H ASP 18 far 0 91 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 6195 from nnoeabs.peaks (1.38, 8.40, 118.06 ppm; 4.22 A increased from 3.75 A): 1 out of 4 assignments used, quality = 0.88: HB3 LYS 52 + H ASP 53 OK 88 88 100 100 2.3-4.0 1527=84, 1.8/6662=68...(9) ! HG LEU 17 - H ASP 18 far 0 100 0 - 4.3-4.6 HD3 LYS 58 - H ASP 53 far 0 78 0 - 8.8-9.2 HD3 LYS 84 - H ASP 18 far 0 98 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 6196 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 17 + H ASP 18 OK 99 100 100 99 2.2-2.9 2894=82, 447/3.6=74...(7) * QD1 LEU 17 + H ASP 18 OK 99 100 100 99 3.9-4.3 4.9=72, 2.1/2894=71...(6) QD1 LEU 109 - H ASP 18 far 0 100 0 - 4.7-16.5 QD1 LEU 51 - H ASP 53 far 0 79 0 - 5.1-5.7 QG2 VAL 25 - H ASP 53 far 0 89 0 - 7.6-8.2 HG LEU 15 - H ASP 18 far 0 100 0 - 8.3-8.8 QD1 ILE 67 - H ASP 53 far 0 57 0 - 8.4-9.0 QD1 LEU 12 - H ASP 53 far 0 89 0 - 8.9-9.8 QG2 ILE 23 - H ASP 53 far 0 60 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6197 from nnoeabs.peaks (0.84, 8.40, 118.06 ppm; 4.36 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 17 + H ASP 18 OK 99 100 100 99 2.2-2.9 2894=82, 448/3.6=74...(7) QD1 LEU 17 + H ASP 18 OK 99 100 100 99 3.9-4.3 4.9=72, 2.1/2894=71...(6) QD1 LEU 109 - H ASP 18 far 0 100 0 - 4.7-16.5 QD1 LEU 51 - H ASP 53 far 0 86 0 - 5.1-5.7 QG2 VAL 25 - H ASP 53 far 0 92 0 - 7.6-8.2 HG LEU 15 - H ASP 18 far 0 100 0 - 8.3-8.8 QD1 LEU 12 - H ASP 53 far 0 92 0 - 8.9-9.8 QG2 ILE 23 - H ASP 53 far 0 48 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6199 from nnoeabs.peaks (2.75, 8.40, 118.06 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ASP 18 + H ASP 18 OK 100 100 100 100 2.2-3.0 3.9=100 HB3 ASP 18 + H ASP 18 OK 100 100 100 100 2.5-3.6 3.9=100 HB2 ASN 108 - H ASP 18 far 0 73 0 - 6.6-21.0 HB2 TRP 48 - H ASP 53 far 0 51 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 6200 from nnoeabs.peaks (2.74, 8.40, 118.06 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 18 + H ASP 18 OK 100 100 100 100 2.5-3.6 3.9=100 HB2 ASP 18 + H ASP 18 OK 100 100 100 100 2.2-3.0 3.9=100 HB2 ASN 108 - H ASP 18 far 0 68 0 - 6.6-21.0 Violated in 0 structures by 0.00 A. Peak 6215 from nnoeabs.peaks (7.63, 7.63, 113.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 19 + HE21 GLN 19 OK 100 100 - 100 HD21 ASN 20 + HD21 ASN 20 OK 99 99 - 100 Peak 6217 from nnoeabs.peaks (4.50, 7.63, 113.29 ppm; 5.15 A increased from 4.84 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.9-5.0 5.1=100 HA GLN 19 + HD21 ASN 20 OK 20 99 25 82 4.3-6.6 ~8858=48, ~8857=48...(4) HA GLN 89 - HE21 GLN 19 far 0 100 0 - 7.7-12.5 HA ALA 45 - HD21 ASN 20 far 0 94 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 6218 from nnoeabs.peaks (2.26, 7.63, 113.29 ppm; 4.36 A): 2 out of 4 assignments used, quality = 0.99: * HB2 GLN 19 + HE21 GLN 19 OK 99 100 100 99 2.0-4.4 4.5=90, 518/3.5=81...(7) HB2 GLN 19 + HD21 ASN 20 OK 22 99 25 88 2.8-6.0 8857/1.7=51, ~8858=42...(6) HG2 GLN 89 - HE21 GLN 19 far 0 96 0 - 7.1-13.4 HG3 GLN 89 - HE21 GLN 19 far 0 84 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 6219 from nnoeabs.peaks (1.98, 7.63, 113.29 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 3.4-4.5 4.5=100 HB3 GLN 19 + HD21 ASN 20 OK 28 99 30 94 3.8-6.0 8858/1.7=68, ~8857=53...(5) HB3 GLN 89 - HE21 GLN 19 far 0 84 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 6220 from nnoeabs.peaks (2.42, 7.63, 113.29 ppm; 3.54 A): 3 out of 6 assignments used, quality = 1.00: * HG2 GLN 19 + HE21 GLN 19 OK 100 100 100 100 2.1-2.6 3.5=100 HB3 ASN 20 + HD21 ASN 20 OK 88 88 100 100 2.3-3.6 3.5=100 HG3 GLN 19 + HE21 GLN 19 OK 75 75 100 100 3.0-3.6 3.5=100 HG2 GLN 19 - HD21 ASN 20 far 0 99 0 - 4.8-8.0 HG3 GLN 19 - HD21 ASN 20 far 0 73 0 - 5.5-8.0 HB3 ASN 20 - HE21 GLN 19 far 0 90 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 6221 from nnoeabs.peaks (2.39, 7.63, 113.29 ppm; 3.54 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 19 + HE21 GLN 19 OK 100 100 100 100 3.0-3.6 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 75 75 100 100 2.1-2.6 3.5=100 HB3 LEU 17 - HD21 ASN 20 far 4 73 5 - 3.1-8.4 HB2 PHE 41 - HD21 ASN 20 far 0 98 0 - 4.4-8.6 HG2 GLN 19 - HD21 ASN 20 far 0 73 0 - 4.8-8.0 HG3 GLN 19 - HD21 ASN 20 far 0 99 0 - 5.5-8.0 HB3 LEU 17 - HE21 GLN 19 far 0 75 0 - 7.2-8.8 HB2 GLN 81 - HD21 ASN 20 far 0 62 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 6222 from nnoeabs.peaks (6.94, 7.63, 113.29 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HE22 GLN 19 + HE21 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 41 - HD21 ASN 20 far 0 66 0 - 3.6-5.7 QE PHE 41 - HD21 ASN 20 far 0 73 0 - 4.3-7.3 H LEU 17 - HD21 ASN 20 far 0 95 0 - 5.3-10.4 HE22 GLN 19 - HD21 ASN 20 far 0 99 0 - 5.9-10.2 HD22 ASN 108 - HD21 ASN 20 far 0 91 0 - 6.2-24.4 H LEU 17 - HE21 GLN 19 far 0 97 0 - 8.1-10.0 QE PHE 41 - HE21 GLN 19 far 0 75 0 - 8.6-11.9 QD PHE 41 - HE21 GLN 19 far 0 68 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 6223 from nnoeabs.peaks (6.94, 6.94, 113.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 19 + HE22 GLN 19 OK 100 100 - 100 Peak 6226 from nnoeabs.peaks (2.26, 6.94, 113.29 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 19 + HE22 GLN 19 OK 100 100 100 100 3.3-5.3 4.5=100 HG2 GLN 89 - HE22 GLN 19 far 5 96 5 - 6.0-13.9 HG3 GLN 89 - HE22 GLN 19 far 4 84 5 - 5.7-14.3 Violated in 0 structures by 0.00 A. Peak 6227 from nnoeabs.peaks (1.98, 6.94, 113.29 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 19 + HE22 GLN 19 OK 100 100 100 100 4.1-4.9 4.5=100 HB3 GLN 89 - HE22 GLN 19 far 0 84 0 - 7.3-15.1 HG13 ILE 90 - HE22 GLN 19 far 0 84 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 6228 from nnoeabs.peaks (2.42, 6.94, 113.29 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HE22 GLN 19 OK 100 100 100 100 3.4-3.6 3.5=100 HG3 GLN 19 + HE22 GLN 19 OK 72 75 95 100 3.8-4.1 3.5=100 HB3 ASN 20 - HE22 GLN 19 far 0 90 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 6229 from nnoeabs.peaks (2.39, 6.94, 113.29 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.84: HG2 GLN 19 + HE22 GLN 19 OK 75 75 100 100 3.4-3.6 3.5=100 * HG3 GLN 19 + HE22 GLN 19 OK 35 100 35 100 3.8-4.1 3.5=100 HB3 LEU 17 - HE22 GLN 19 far 0 75 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 6230 from nnoeabs.peaks (7.63, 6.94, 113.29 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 19 + HE22 GLN 19 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 20 - HE22 GLN 19 far 0 100 0 - 5.9-10.2 H LYS 84 - HE22 GLN 19 far 0 82 0 - 7.8-13.5 Violated in 0 structures by 0.00 A. Peak 6231 from nnoeabs.peaks (7.31, 7.31, 113.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 20 + H ASN 20 OK 100 100 - 100 HE22 GLN 81 + HE22 GLN 81 OK 38 38 - 100 Peak 6233 from nnoeabs.peaks (4.50, 7.31, 113.99 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 19 + H ASN 20 OK 100 100 100 100 2.8-3.6 3.6=100 HA GLN 89 - H ASN 20 far 0 100 0 - 8.8-11.1 HA GLN 19 - HE22 GLN 81 far 0 48 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 6234 from nnoeabs.peaks (2.26, 7.31, 113.99 ppm; 4.44 A increased from 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 19 + H ASN 20 OK 100 100 100 100 2.2-4.3 4.6=91, 1.8/531=77...(9) HG2 GLN 86 - HE22 GLN 81 far 0 37 0 - 7.8-13.2 HB2 GLN 86 - HE22 GLN 81 far 0 48 0 - 9.1-13.8 HG2 GLN 89 - H ASN 20 far 0 96 0 - 9.4-12.8 HB2 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 6235 from nnoeabs.peaks (1.98, 7.31, 113.99 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 19 + H ASN 20 OK 100 100 100 100 3.1-4.5 4.6=100 HB3 GLN 19 - HE22 GLN 81 far 0 48 0 - 8.4-14.1 Violated in 0 structures by 0.00 A. Peak 6236 from nnoeabs.peaks (2.42, 7.31, 113.99 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.80: HB3 ASN 20 + H ASN 20 OK 80 90 100 89 2.7-3.1 4.1=62, 1.8/6241=56...(4) ! HG2 GLN 19 - H ASN 20 far 0 100 0 - 4.2-5.1 HG3 GLN 19 - H ASN 20 far 0 75 0 - 4.7-5.9 HG3 GLN 19 - HE22 GLN 81 far 0 30 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 6237 from nnoeabs.peaks (2.39, 7.31, 113.99 ppm; 3.37 A): 1 out of 7 assignments used, quality = 0.65: HB3 LEU 17 + H ASN 20 OK 65 75 100 86 2.7-3.4 1.8/8115=54, 3.1/8116=37...(5) HB2 GLN 81 - HE22 GLN 81 far 2 24 10 - 2.4-5.3 HG2 GLN 19 - H ASN 20 far 0 75 0 - 4.2-5.1 ! HG3 GLN 19 - H ASN 20 far 0 100 0 - 4.7-5.9 HB2 PHE 41 - H ASN 20 far 0 99 0 - 8.0-10.2 HG3 GLN 19 - HE22 GLN 81 far 0 48 0 - 9.8-15.8 HB2 GLN 81 - H ASN 20 far 0 63 0 - 9.9-11.3 Violated in 1 structures by 0.00 A. Peak 6239 from nnoeabs.peaks (6.94, 7.31, 113.99 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.97: H LEU 17 + H ASN 20 OK 97 97 100 100 3.6-5.6 4.0/6237=94, 4.0/8115=88...(6) QE PHE 41 - H ASN 20 poor 15 75 20 - 4.6-7.4 ! HE22 GLN 19 - H ASN 20 far 5 100 5 - 6.0-8.0 QD PHE 41 - H ASN 20 far 3 68 5 - 4.6-6.9 HD22 ASN 108 - H ASN 20 far 0 93 0 - 8.0-20.8 Violated in 0 structures by 0.00 A. Peak 6240 from nnoeabs.peaks (5.11, 7.31, 113.99 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 20 + H ASN 20 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 20 - HE22 GLN 81 far 0 48 0 - 7.7-12.8 HA ASP 46 - HE22 GLN 81 far 0 38 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 6241 from nnoeabs.peaks (2.21, 7.31, 113.99 ppm; 4.02 A increased from 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 20 + H ASN 20 OK 100 100 100 100 3.8-4.0 4.1=97, 1.8/6236=89...(4) HG2 GLN 89 - H ASN 20 far 0 65 0 - 9.4-12.8 HB2 ASN 20 - HE22 GLN 81 far 0 48 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 6242 from nnoeabs.peaks (2.45, 7.31, 113.99 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.93: * HB3 ASN 20 + H ASN 20 OK 93 100 100 93 2.7-3.1 4.1=70, 1.8/6241=62...(4) HG2 GLN 19 - H ASN 20 far 0 90 0 - 4.2-5.1 Violated in 0 structures by 0.00 A. Peak 6245 from nnoeabs.peaks (8.68, 7.31, 113.99 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + H ASN 20 OK 100 100 100 100 4.4-4.4 4.6=100 H VAL 21 - HE22 GLN 81 far 0 48 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 6246 from nnoeabs.peaks (7.63, 7.63, 113.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 20 + HD21 ASN 20 OK 100 100 - 100 HE21 GLN 19 + HE21 GLN 19 OK 99 99 - 100 Peak 6247 from nnoeabs.peaks (7.31, 7.63, 113.39 ppm; 6.00 A): 2 out of 6 assignments used, quality = 1.00: * H ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.6-5.5 5.7=100 H ASN 20 + HE21 GLN 19 OK 38 99 40 97 5.4-6.7 6234/4.5=77, 531/4.5=77...(4) HE3 TRP 80 - HD21 ASN 20 far 5 99 5 - 5.9-10.0 HE22 GLN 81 - HD21 ASN 20 far 0 90 0 - 7.6-16.7 HH2 TRP 42 - HD21 ASN 20 far 0 68 0 - 8.2-12.8 HZ3 TRP 42 - HD21 ASN 20 far 0 85 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 6249 from nnoeabs.peaks (2.21, 7.63, 113.39 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.1-3.7 3.5=100 HG2 GLN 89 - HE21 GLN 19 far 0 64 0 - 7.1-13.4 HG3 GLN 89 - HE21 GLN 19 far 0 82 0 - 7.4-13.6 HB2 ASN 20 - HE21 GLN 19 far 0 99 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 6250 from nnoeabs.peaks (2.45, 7.63, 113.39 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.3-3.6 3.5=100 HG2 GLN 19 + HE21 GLN 19 OK 88 88 100 100 2.1-2.6 3.5=100 HG2 GLN 19 - HD21 ASN 20 far 0 90 0 - 4.8-8.0 HB3 ASN 20 - HE21 GLN 19 far 0 99 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 6251 from nnoeabs.peaks (6.53, 7.63, 113.39 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 20 + HD21 ASN 20 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 20 - HE21 GLN 19 far 0 99 0 - 5.0-9.0 Violated in 0 structures by 0.00 A. Peak 6252 from nnoeabs.peaks (6.53, 6.53, 113.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 20 + HD22 ASN 20 OK 100 100 - 100 Peak 6255 from nnoeabs.peaks (2.21, 6.53, 113.39 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 20 + HD22 ASN 20 OK 100 100 100 100 2.8-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 6256 from nnoeabs.peaks (2.45, 6.53, 113.39 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 20 + HD22 ASN 20 OK 100 100 100 100 2.3-4.1 3.5=100 HG2 GLN 19 - HD22 ASN 20 far 13 90 15 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 6257 from nnoeabs.peaks (7.63, 6.53, 113.39 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 20 + HD22 ASN 20 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 19 - HD22 ASN 20 far 0 100 0 - 5.0-9.0 HD21 ASN 108 - HD22 ASN 20 far 0 100 0 - 7.8-26.7 Violated in 0 structures by 0.00 A. Peak 6258 from nnoeabs.peaks (8.68, 8.68, 116.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + H VAL 21 OK 100 100 - 100 Peak 6260 from nnoeabs.peaks (5.11, 8.68, 116.09 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 20 + H VAL 21 OK 100 100 100 100 2.3-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6261 from nnoeabs.peaks (2.21, 8.68, 116.09 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 20 + H VAL 21 OK 100 100 100 100 2.1-2.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 6262 from nnoeabs.peaks (2.45, 8.68, 116.09 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASN 20 + H VAL 21 OK 97 100 100 97 2.9-4.1 570=94, 6242/6245=50 HG2 GLN 19 - H VAL 21 far 0 90 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 6265 from nnoeabs.peaks (4.45, 8.68, 116.09 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + H VAL 21 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6267 from nnoeabs.peaks (0.31, 8.68, 116.09 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.93: * QG1 VAL 21 + H VAL 21 OK 93 100 100 93 1.9-2.5 583=84, 8872/3.6=26...(4) QG2 VAL 76 - H VAL 21 far 0 96 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 6268 from nnoeabs.peaks (0.70, 8.68, 116.09 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 21 + H VAL 21 OK 100 100 100 100 3.8-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 6269 from nnoeabs.peaks (8.46, 8.68, 116.09 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 22 + H VAL 21 OK 100 100 100 100 4.0-4.5 4.6=100 H ASN 78 - H VAL 21 far 0 100 0 - 9.9-11.0 H ASP 82 - H VAL 21 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 6270 from nnoeabs.peaks (8.46, 8.46, 129.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + H ALA 22 OK 100 100 - 100 Peak 6272 from nnoeabs.peaks (4.45, 8.46, 129.29 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + H ALA 22 OK 100 100 100 100 2.1-2.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 6275 from nnoeabs.peaks (0.70, 8.46, 129.29 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 21 + H ALA 22 OK 100 100 100 100 2.2-2.8 594=100, 3.2/576=69...(7) Violated in 0 structures by 0.00 A. Peak 6276 from nnoeabs.peaks (5.61, 8.46, 129.29 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + H ALA 22 OK 100 100 100 100 2.9-2.9 3.0=100 HA TRP 42 - H ALA 22 far 0 98 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 6277 from nnoeabs.peaks (0.13, 8.46, 129.29 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 22 + H ALA 22 OK 100 100 100 100 2.3-2.5 2.9=100 QD1 LEU 15 - H ALA 22 far 10 99 10 - 3.9-4.9 Violated in 0 structures by 0.00 A. Peak 6278 from nnoeabs.peaks (8.80, 8.46, 129.29 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ALA 22 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 6279 from nnoeabs.peaks (8.80, 8.80, 113.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ILE 23 OK 100 100 - 100 Peak 6281 from nnoeabs.peaks (5.61, 8.80, 113.81 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + H ILE 23 OK 100 100 100 100 2.2-2.3 598=94, 2.1/602=69...(8) HA TRP 42 - H ILE 23 far 0 98 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 6282 from nnoeabs.peaks (0.13, 8.80, 113.81 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 22 + H ILE 23 OK 100 100 100 100 2.5-2.9 3.7=100 QD1 LEU 15 - H ILE 23 far 0 99 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 6283 from nnoeabs.peaks (5.50, 8.80, 113.81 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + H ILE 23 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6284 from nnoeabs.peaks (1.77, 8.80, 113.81 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + H ILE 23 OK 100 100 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 6285 from nnoeabs.peaks (0.80, 8.80, 113.81 ppm; 3.92 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 23 + H ILE 23 OK 100 100 100 100 2.6-2.9 4.0=93, 620/3.0=76...(10) QD1 LEU 17 - H ILE 23 far 0 71 0 - 6.2-7.1 HG LEU 15 - H ILE 23 far 0 61 0 - 8.2-9.0 QD1 LEU 109 - H ILE 23 far 0 61 0 - 8.3-19.8 QD2 LEU 17 - H ILE 23 far 0 57 0 - 8.4-9.3 QG2 VAL 102 - H ILE 23 far 0 65 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 6286 from nnoeabs.peaks (1.72, 8.80, 113.81 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + H ILE 23 OK 100 100 100 100 2.6-3.1 627=100, 1.8/635=85...(13) HB VAL 25 - H ILE 23 far 0 98 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 6287 from nnoeabs.peaks (1.23, 8.80, 113.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + H ILE 23 OK 100 100 100 100 2.2-2.4 635=100, 1.8/627=71...(10) HB3 LEU 15 - H ILE 23 far 0 100 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 6288 from nnoeabs.peaks (0.75, 8.80, 113.81 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 23 + H ILE 23 OK 100 100 100 100 3.8-3.9 643=100, 2.1/635=81...(11) QD2 LEU 109 - H ILE 23 far 0 100 0 - 8.1-21.4 Violated in 0 structures by 0.00 A. Peak 6290 from nnoeabs.peaks (8.92, 8.92, 123.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 24 + H ALA 24 OK 100 100 - 100 Peak 6291 from nnoeabs.peaks (8.80, 8.92, 123.89 ppm; 4.56 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + H ALA 24 OK 100 100 100 100 4.5-4.5 4.7=94, 3.0/6292=89...(11) Violated in 0 structures by 0.00 A. Peak 6292 from nnoeabs.peaks (5.50, 8.92, 123.89 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.99: * HA ILE 23 + H ALA 24 OK 99 100 100 99 2.2-2.4 610=78, 3.0/6293=38...(13) Violated in 0 structures by 0.00 A. Peak 6293 from nnoeabs.peaks (1.77, 8.92, 123.89 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 23 + H ALA 24 OK 100 100 100 100 2.4-2.8 618=99, 3.0/6292=67...(18) HB3 LEU 36 - H ALA 24 far 0 81 0 - 8.6-8.9 HG LEU 55 - H ALA 24 far 0 75 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6294 from nnoeabs.peaks (0.80, 8.92, 123.89 ppm; 3.97 A increased from 3.34 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 23 + H ALA 24 OK 100 100 100 100 3.7-3.8 626=100, 2.1/6293=76...(15) QG2 VAL 102 - H ALA 24 far 0 65 0 - 6.8-7.1 QG2 VAL 69 - H ALA 24 far 0 87 0 - 8.0-8.2 QD2 LEU 36 - H ALA 24 far 0 98 0 - 8.4-8.6 HG LEU 15 - H ALA 24 far 0 61 0 - 8.5-9.0 QD1 LEU 17 - H ALA 24 far 0 71 0 - 8.9-9.7 QD1 ILE 11 - H ALA 24 far 0 63 0 - 8.9-9.1 QD1 LEU 109 - H ALA 24 far 0 61 0 - 9.4-19.6 Violated in 0 structures by 0.00 A. Peak 6295 from nnoeabs.peaks (1.72, 8.92, 123.89 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 23 + H ALA 24 OK 100 100 100 100 3.6-4.0 629/618=81, 2.1/6297=79...(10) HB VAL 25 - H ALA 24 far 0 98 0 - 6.0-6.2 HB3 LEU 36 - H ALA 24 far 0 84 0 - 8.6-8.9 HG LEU 55 - H ALA 24 far 0 88 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6297 from nnoeabs.peaks (0.75, 8.92, 123.89 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 23 + H ALA 24 OK 100 100 100 100 4.1-4.4 650=95, 646/626=80...(11) QG2 VAL 69 - H ALA 24 far 0 85 0 - 8.0-8.2 QD2 LEU 36 - H ALA 24 far 0 65 0 - 8.4-8.6 QD1 ILE 11 - H ALA 24 far 0 98 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 6298 from nnoeabs.peaks (4.25, 8.92, 123.89 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 24 + H ALA 24 OK 100 100 100 100 2.9-2.9 3.0=100 HA SER 38 - H ALA 24 far 0 98 0 - 7.4-7.8 HA VAL 102 - H ALA 24 far 0 99 0 - 7.8-8.0 HA ALA 47 - H ALA 24 far 0 85 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 6299 from nnoeabs.peaks (0.20, 8.92, 123.89 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 24 + H ALA 24 OK 100 100 100 100 2.6-2.7 2.9=100 QG1 VAL 102 - H ALA 24 far 0 79 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 6301 from nnoeabs.peaks (7.45, 7.45, 115.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + H VAL 25 OK 100 100 - 100 Peak 6302 from nnoeabs.peaks (8.92, 7.45, 115.93 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + H VAL 25 OK 100 100 100 100 4.4-4.4 4.6=100 H LEU 15 - H VAL 25 far 0 82 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 6303 from nnoeabs.peaks (4.25, 7.45, 115.93 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.99: * HA ALA 24 + H VAL 25 OK 99 100 100 99 2.4-2.5 654=86, 2.1/6304=61...(9) HA SER 38 - H VAL 25 far 0 98 0 - 4.9-5.2 HA ALA 47 - H VAL 25 far 0 85 0 - 9.3-9.6 HA VAL 102 - H VAL 25 far 0 99 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 6304 from nnoeabs.peaks (0.20, 7.45, 115.93 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: * QB ALA 24 + H VAL 25 OK 99 100 100 99 2.2-2.5 3.5=92, 2.1/6303=70...(9) QG1 VAL 102 - H VAL 25 far 0 79 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 6305 from nnoeabs.peaks (5.11, 7.45, 115.93 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + H VAL 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6306 from nnoeabs.peaks (1.71, 7.45, 115.93 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.99: * HB VAL 25 + H VAL 25 OK 99 100 100 99 2.8-2.9 665=82, 2.1/6307=70...(8) HB3 LEU 36 - H VAL 25 far 0 59 0 - 4.5-4.7 HG12 ILE 23 - H VAL 25 far 0 98 0 - 5.6-6.2 HG LEU 55 - H VAL 25 far 0 65 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 6307 from nnoeabs.peaks (0.85, 7.45, 115.93 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 25 + H VAL 25 OK 100 100 100 100 3.1-3.1 671=95, 2.1/6306=61...(10) QD1 LEU 51 - H VAL 25 far 0 99 0 - 4.0-4.4 QD1 LEU 12 - H VAL 25 far 0 100 0 - 4.8-5.1 QG2 ILE 11 - H VAL 25 far 0 100 0 - 7.3-7.4 QG1 VAL 103 - H VAL 25 far 0 87 0 - 8.1-8.7 QG2 VAL 102 - H VAL 25 far 0 99 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 6308 from nnoeabs.peaks (0.97, 7.45, 115.93 ppm; 3.99 A increased from 3.55 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 25 + H VAL 25 OK 100 100 100 100 3.9-3.9 4.0=98, 2.1/6307=85...(7) QG2 THR 37 + H VAL 25 OK 89 90 100 99 3.6-3.9 8266=81, 3.0/8959=55...(7) QG1 VAL 14 - H VAL 25 far 0 82 0 - 8.7-9.0 HB2 LEU 15 - H VAL 25 far 0 94 0 - 9.1-9.7 QG1 VAL 76 - H VAL 25 far 0 70 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6309 from nnoeabs.peaks (9.00, 7.45, 115.93 ppm; 5.56 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 26 + H VAL 25 OK 100 100 100 100 4.2-4.3 4.6=100 H ILE 11 - H VAL 25 far 0 73 0 - 6.8-7.0 H SER 34 - H VAL 25 far 0 98 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 6310 from nnoeabs.peaks (9.00, 9.00, 126.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 26 + H ASP 26 OK 100 100 - 100 Peak 6312 from nnoeabs.peaks (5.11, 9.00, 126.86 ppm; 2.96 A): 1 out of 1 assignment used, quality = 0.94: * HA VAL 25 + H ASP 26 OK 94 100 100 94 2.2-2.2 664=66, 678/6315=44...(8) Violated in 0 structures by 0.00 A. Peak 6313 from nnoeabs.peaks (1.71, 9.00, 126.86 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HB VAL 25 + H ASP 26 OK 100 100 100 100 4.1-4.2 4.4=100 HB3 LEU 36 + H ASP 26 OK 58 59 100 98 4.2-4.5 8161/3.0=59, ~8991=44...(10) HG LEU 55 - H ASP 26 far 0 65 0 - 8.5-8.8 HG12 ILE 23 - H ASP 26 far 0 98 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6314 from nnoeabs.peaks (0.85, 9.00, 126.86 ppm; 4.18 A increased from 3.34 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 25 + H ASP 26 OK 100 100 100 100 3.9-4.0 4.1=100 QG2 ILE 11 - H ASP 26 far 0 100 0 - 4.4-4.6 QD1 LEU 12 - H ASP 26 far 0 100 0 - 5.1-5.4 QD1 LEU 51 - H ASP 26 far 0 99 0 - 5.8-6.0 QG1 VAL 103 - H ASP 26 far 0 87 0 - 6.8-7.4 QG2 VAL 102 - H ASP 26 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 6315 from nnoeabs.peaks (0.97, 9.00, 126.86 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.97: * QG1 VAL 25 + H ASP 26 OK 97 100 100 97 2.2-2.6 682=62, 678/6312=50...(12) QG2 THR 37 - H ASP 26 far 0 90 0 - 5.3-5.7 HG13 ILE 28 - H ASP 26 far 0 91 0 - 6.2-6.4 QG1 VAL 14 - H ASP 26 far 0 82 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6316 from nnoeabs.peaks (5.31, 9.00, 126.86 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 26 + H ASP 26 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 10 - H ASP 26 far 0 99 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 6317 from nnoeabs.peaks (2.32, 9.00, 126.86 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.96: * HB2 ASP 26 + H ASP 26 OK 94 100 100 94 2.4-2.6 4.0=65, 8049/8984=34...(9) HB3 ASP 26 + H ASP 26 OK 31 100 35 88 3.6-3.7 4.0=65, 6323/6319=34...(7) HG2 GLN 72 - H ASP 26 far 0 82 0 - 8.6-8.9 HG2 GLU 54 - H ASP 26 far 0 84 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6318 from nnoeabs.peaks (2.33, 9.00, 126.86 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.98: HB2 ASP 26 + H ASP 26 OK 95 100 100 95 2.4-2.6 4.0=68, 8049/8984=36...(9) * HB3 ASP 26 + H ASP 26 OK 53 100 60 89 3.6-3.7 4.0=68, 6324/6319=35...(7) HG2 GLN 72 - H ASP 26 far 0 73 0 - 8.6-8.9 HG2 GLU 54 - H ASP 26 far 0 91 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6319 from nnoeabs.peaks (9.18, 9.00, 126.86 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 27 + H ASP 26 OK 100 100 100 100 4.4-4.5 4.7=98, 6322/3.0=92...(7) H LEU 12 - H ASP 26 far 5 95 5 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 6320 from nnoeabs.peaks (9.18, 9.18, 119.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 27 + H GLN 27 OK 100 100 - 100 Peak 6321 from nnoeabs.peaks (9.00, 9.18, 119.24 ppm; 3.75 A increased from 3.34 A): 1 out of 3 assignments used, quality = 0.98: H SER 34 + H GLN 27 OK 98 98 100 100 3.6-3.6 8228=93, 8216/6324=48...(13) ! H ASP 26 - H GLN 27 far 0 100 0 - 4.4-4.5 H ILE 11 - H GLN 27 far 0 73 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 6322 from nnoeabs.peaks (5.31, 9.18, 119.24 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.97: * HA ASP 26 + H GLN 27 OK 97 100 100 97 2.2-2.3 687=69, 3.0/6323=40...(15) HA PHE 10 - H GLN 27 far 0 99 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 6323 from nnoeabs.peaks (2.32, 9.18, 119.24 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 26 + H GLN 27 OK 94 100 100 95 2.9-3.1 692=58, 3.0/6322=56...(7) ! HB2 ASP 26 - H GLN 27 far 0 100 0 - 4.1-4.2 Violated in 0 structures by 0.00 A. Peak 6324 from nnoeabs.peaks (2.33, 9.18, 119.24 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.95: * HB3 ASP 26 + H GLN 27 OK 95 100 100 95 2.9-3.1 697=59, 3.0/6322=57...(7) HB2 ASP 26 - H GLN 27 far 0 100 0 - 4.1-4.2 Violated in 0 structures by 0.00 A. Peak 6325 from nnoeabs.peaks (5.03, 9.18, 119.24 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 27 + H GLN 27 OK 100 100 100 100 2.9-2.9 2.9=100 HA PRO 35 - H GLN 27 far 0 93 0 - 3.8-3.8 Violated in 0 structures by 0.00 A. Peak 6326 from nnoeabs.peaks (1.97, 9.18, 119.24 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLN 27 + H GLN 27 OK 97 100 100 97 2.7-2.7 4.0=50, 3.0/6329=42...(16) ! HB2 GLN 27 - H GLN 27 far 0 100 0 - 3.7-3.7 HB VAL 69 - H GLN 27 far 0 100 0 - 9.4-9.6 HB2 GLU 54 - H GLN 27 far 0 94 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6327 from nnoeabs.peaks (1.98, 9.18, 119.24 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.97: * HB3 GLN 27 + H GLN 27 OK 97 100 100 97 2.7-2.7 4.0=50, 3.0/6329=42...(16) HB2 GLN 27 - H GLN 27 far 0 100 0 - 3.7-3.7 HB VAL 69 - H GLN 27 far 0 100 0 - 9.4-9.6 HB2 GLU 54 - H GLN 27 far 0 91 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6328 from nnoeabs.peaks (2.07, 9.18, 119.24 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 27 + H GLN 27 OK 100 100 100 100 3.4-3.5 1.8/6329=76, 3.0/6327=68...(15) HG2 PRO 35 - H GLN 27 far 0 99 0 - 7.1-7.1 Violated in 0 structures by 0.00 A. Peak 6329 from nnoeabs.peaks (2.18, 9.18, 119.24 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + H GLN 27 OK 100 100 100 100 2.2-2.2 1.8/6328=71, 3.0/6327=66...(13) HB2 PRO 35 - H GLN 27 far 0 100 0 - 6.0-6.0 Violated in 0 structures by 0.00 A. Peak 6332 from nnoeabs.peaks (8.52, 9.18, 119.24 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + H GLN 27 OK 100 100 100 100 4.5-4.5 4.5=100 H SER 9 - H GLN 27 far 0 98 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 6333 from nnoeabs.peaks (7.17, 7.17, 109.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 27 + HE21 GLN 27 OK 100 100 - 100 Peak 6336 from nnoeabs.peaks (1.97, 7.17, 109.31 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 27 + HE21 GLN 27 OK 99 100 100 99 2.6-2.8 711/6338=67, 6344/1.7=66...(9) HB3 GLN 27 + HE21 GLN 27 OK 99 100 100 99 3.6-3.8 3.0/6338=65, 4.5=56...(9) HB VAL 6 - HE21 GLN 27 far 0 93 0 - 8.8-9.9 HB2 LYS 31 - HE21 GLN 27 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 6337 from nnoeabs.peaks (1.98, 7.17, 109.31 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLN 27 + HE21 GLN 27 OK 99 100 100 99 2.6-2.8 720/6338=67, 6345/1.7=66...(9) * HB3 GLN 27 + HE21 GLN 27 OK 99 100 100 99 3.6-3.8 3.0/6338=65, 4.5=56...(9) HB VAL 6 - HE21 GLN 27 far 0 96 0 - 8.8-9.9 HB2 LYS 31 - HE21 GLN 27 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 6338 from nnoeabs.peaks (2.07, 7.17, 109.31 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLN 27 + HE21 GLN 27 OK 99 100 100 99 2.2-2.3 3.5=79, 8194/8169=39...(12) HG2 PRO 35 - HE21 GLN 27 far 0 99 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6339 from nnoeabs.peaks (2.18, 7.17, 109.31 ppm; 3.63 A increased from 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HE21 GLN 27 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 PRO 35 - HE21 GLN 27 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 6340 from nnoeabs.peaks (6.69, 7.17, 109.31 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HE21 GLN 27 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6341 from nnoeabs.peaks (6.69, 6.69, 109.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HE22 GLN 27 OK 100 100 - 100 Peak 6344 from nnoeabs.peaks (1.97, 6.69, 109.31 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.8-3.9 711/3.5=70, 4.5=70...(15) HB3 GLN 27 - HE22 GLN 27 far 0 100 0 - 4.2-4.3 HB VAL 6 - HE22 GLN 27 far 0 93 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 6345 from nnoeabs.peaks (1.98, 6.69, 109.31 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.8-3.9 720/3.5=70, 4.5=70...(15) ! HB3 GLN 27 - HE22 GLN 27 far 0 100 0 - 4.2-4.3 HB VAL 6 - HE22 GLN 27 far 0 96 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 6346 from nnoeabs.peaks (2.07, 6.69, 109.31 ppm; 3.67 A increased from 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 27 + HE22 GLN 27 OK 100 100 100 100 3.5-3.5 3.5=100 HG2 PRO 35 - HE22 GLN 27 far 0 99 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 6347 from nnoeabs.peaks (2.18, 6.69, 109.31 ppm; 4.26 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HE22 GLN 27 OK 100 100 100 100 4.1-4.1 3.5=100 HB2 PRO 35 - HE22 GLN 27 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 6348 from nnoeabs.peaks (7.17, 6.69, 109.31 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 27 + HE22 GLN 27 OK 100 100 100 100 1.7-1.7 1.7=100 HD1 TRP 60 - HE22 GLN 27 far 0 91 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 6349 from nnoeabs.peaks (8.52, 8.52, 126.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 28 + H ILE 28 OK 100 100 - 100 Peak 6350 from nnoeabs.peaks (9.18, 8.52, 126.46 ppm; 4.63 A increased from 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 27 + H ILE 28 OK 100 100 100 100 4.5-4.5 4.5=100 H LEU 12 - H ILE 28 far 0 95 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 6351 from nnoeabs.peaks (5.03, 8.52, 126.46 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.97: * HA GLN 27 + H ILE 28 OK 97 100 100 97 2.2-2.2 706=66, 3.0/6352=35...(11) HA PRO 35 - H ILE 28 far 0 93 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 6352 from nnoeabs.peaks (1.97, 8.52, 126.46 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.98: * HB2 GLN 27 + H ILE 28 OK 98 100 100 98 3.2-3.3 3.0/6351=63, 715=59...(10) HB3 GLN 27 - H ILE 28 far 0 100 0 - 4.3-4.3 HB VAL 69 - H ILE 28 far 0 100 0 - 9.5-9.7 HB VAL 6 - H ILE 28 far 0 93 0 - 9.9-11.7 HB2 LYS 31 - H ILE 28 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6353 from nnoeabs.peaks (1.98, 8.52, 126.46 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.98: HB2 GLN 27 + H ILE 28 OK 98 100 100 98 3.2-3.3 3.0/6351=63, 724=59...(10) ! HB3 GLN 27 - H ILE 28 far 0 100 0 - 4.3-4.3 HB VAL 69 - H ILE 28 far 0 100 0 - 9.5-9.7 HB VAL 6 - H ILE 28 far 0 96 0 - 9.9-11.7 HB2 LYS 31 - H ILE 28 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 6354 from nnoeabs.peaks (2.07, 8.52, 126.46 ppm; 4.32 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 27 + H ILE 28 OK 100 100 100 100 4.1-4.1 733=100, 711/6352=81...(10) Violated in 0 structures by 0.00 A. Peak 6355 from nnoeabs.peaks (2.18, 8.52, 126.46 ppm; 3.67 A): 0 out of 1 assignment used, quality = 0.00: ! HG3 GLN 27 - H ILE 28 far 0 100 0 - 4.9-4.9 Violated in 20 structures by 1.20 A. Peak 6358 from nnoeabs.peaks (4.25, 8.52, 126.46 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 28 + H ILE 28 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 29 - H ILE 28 far 0 95 0 - 5.2-5.3 Violated in 0 structures by 0.00 A. Peak 6359 from nnoeabs.peaks (1.62, 8.52, 126.46 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 28 + H ILE 28 OK 100 100 100 100 2.6-2.6 751=49, 3.0/6361=42...(21) HB ILE 11 - H ILE 28 far 0 99 0 - 6.0-6.1 HD2 LYS 58 - H ILE 28 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 6360 from nnoeabs.peaks (0.78, 8.52, 126.46 ppm; 3.88 A increased from 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 28 + H ILE 28 OK 100 100 100 100 3.8-3.8 4.0=89, 2.1/6359=89...(15) QD1 ILE 11 - H ILE 28 far 0 96 0 - 4.3-4.4 QD2 LEU 36 - H ILE 28 far 0 99 0 - 5.1-5.2 QG1 VAL 29 - H ILE 28 far 0 77 0 - 6.4-6.4 QG2 VAL 69 - H ILE 28 far 0 100 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 6361 from nnoeabs.peaks (1.27, 8.52, 126.46 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + H ILE 28 OK 100 100 100 100 2.2-2.3 767=91, 1.8/6362=67...(23) Violated in 0 structures by 0.00 A. Peak 6362 from nnoeabs.peaks (0.95, 8.52, 126.46 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + H ILE 28 OK 100 100 100 100 3.0-3.1 775=84, 1.8/6361=75...(19) QG1 VAL 25 - H ILE 28 far 0 91 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 6363 from nnoeabs.peaks (0.68, 8.52, 126.46 ppm; 3.97 A increased from 3.53 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + H ILE 28 OK 100 100 100 100 3.8-3.9 783=100, 2.1/6361=85...(21) Violated in 0 structures by 0.00 A. Peak 6364 from nnoeabs.peaks (8.20, 8.52, 126.46 ppm; 4.33 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.91: H PHE 10 + H ILE 28 OK 91 91 100 100 4.1-4.3 3.0/8176=78, 774/6361=61...(11) ! H VAL 29 - H ILE 28 far 10 100 10 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 6365 from nnoeabs.peaks (8.20, 8.20, 128.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 29 + H VAL 29 OK 100 100 - 100 Peak 6366 from nnoeabs.peaks (8.52, 8.20, 128.13 ppm; 4.44 A increased from 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + H VAL 29 OK 100 100 100 100 4.4-4.4 3.0/6367=95, 4.7=87...(10) H SER 9 - H VAL 29 far 0 98 0 - 5.5-5.8 Violated in 2 structures by 0.00 A. Peak 6367 from nnoeabs.peaks (4.25, 8.20, 128.13 ppm; 2.46 A): 1 out of 2 assignments used, quality = 0.95: * HA ILE 28 + H VAL 29 OK 95 100 100 95 2.1-2.1 750=68, 746/6369=34...(10) HA VAL 29 - H VAL 29 far 0 95 0 - 2.9-2.9 Violated in 0 structures by 0.00 A. Peak 6368 from nnoeabs.peaks (1.62, 8.20, 128.13 ppm; 4.44 A increased from 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 28 + H VAL 29 OK 100 100 100 100 4.2-4.2 2.1/6369=98, 4.5=98...(8) HD3 LYS 31 - H VAL 29 far 0 100 0 - 6.9-9.7 HD2 LYS 31 - H VAL 29 far 0 100 0 - 7.2-9.7 HB ILE 11 - H VAL 29 far 0 99 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 6369 from nnoeabs.peaks (0.78, 8.20, 128.13 ppm; 2.90 A increased from 2.73 A): 1 out of 4 assignments used, quality = 0.99: * QG2 ILE 28 + H VAL 29 OK 99 100 100 99 2.7-2.7 766=84, 746/6367=56...(10) QG1 VAL 29 - H VAL 29 far 0 77 0 - 3.8-3.8 QD1 ILE 11 - H VAL 29 far 0 96 0 - 5.3-5.5 QD2 LEU 36 - H VAL 29 far 0 99 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 6370 from nnoeabs.peaks (1.27, 8.20, 128.13 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: ! HG12 ILE 28 - H VAL 29 far 0 100 0 - 5.3-5.4 Violated in 20 structures by 1.35 A. Peak 6371 from nnoeabs.peaks (0.95, 8.20, 128.13 ppm; 4.61 A increased from 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + H VAL 29 OK 100 100 100 100 4.6-4.6 782=91, 748/6367=89...(8) QG1 VAL 25 - H VAL 29 far 0 91 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 6372 from nnoeabs.peaks (0.68, 8.20, 128.13 ppm; 3.38 A): 0 out of 1 assignment used, quality = 0.00: ! QD1 ILE 28 - H VAL 29 far 0 100 0 - 5.1-5.1 Violated in 20 structures by 1.72 A. Peak 6373 from nnoeabs.peaks (4.24, 8.20, 128.13 ppm; 2.63 A): 1 out of 2 assignments used, quality = 0.92: HA ILE 28 + H VAL 29 OK 92 95 100 97 2.1-2.1 750=78, 746/6369=37...(10) ! HA VAL 29 - H VAL 29 far 0 100 0 - 2.9-2.9 Violated in 0 structures by 0.00 A. Peak 6374 from nnoeabs.peaks (1.81, 8.20, 128.13 ppm; 3.05 A): 1 out of 1 assignment used, quality = 0.99: * HB VAL 29 + H VAL 29 OK 99 100 100 99 2.7-2.7 797=90, 2.1/6375=69...(9) Violated in 0 structures by 0.00 A. Peak 6375 from nnoeabs.peaks (0.72, 8.20, 128.13 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.99: * QG2 VAL 29 + H VAL 29 OK 99 100 100 99 2.3-2.4 803=73, 2.1/6374=51...(14) QG1 VAL 29 - H VAL 29 far 0 82 0 - 3.8-3.8 Violated in 0 structures by 0.00 A. Peak 6376 from nnoeabs.peaks (0.75, 8.20, 128.13 ppm; 2.69 A): 2 out of 5 assignments used, quality = 0.94: QG2 VAL 29 + H VAL 29 OK 80 82 100 97 2.3-2.4 803=54, 2.1/6374=48...(14) QG2 ILE 28 + H VAL 29 OK 70 77 100 91 2.7-2.7 766=51, 3.2/6367=41...(9) ! QG1 VAL 29 - H VAL 29 far 0 100 0 - 3.8-3.8 QD1 ILE 11 - H VAL 29 far 0 97 0 - 5.3-5.5 QD2 LEU 36 - H VAL 29 far 0 61 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 6378 from nnoeabs.peaks (8.94, 8.94, 117.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + H GLY 30 OK 100 100 - 100 Peak 6380 from nnoeabs.peaks (4.24, 8.94, 117.10 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 29 + H GLY 30 OK 100 100 100 100 2.4-2.4 3.5=100 HA ILE 28 - H GLY 30 far 0 95 0 - 6.3-6.3 Violated in 0 structures by 0.00 A. Peak 6382 from nnoeabs.peaks (0.72, 8.94, 117.10 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 29 + H GLY 30 OK 100 100 100 100 4.0-4.0 4.2=100 QG1 VAL 29 + H GLY 30 OK 82 82 100 100 2.0-2.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 6383 from nnoeabs.peaks (0.75, 8.94, 117.10 ppm; 5.35 A): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 29 + H GLY 30 OK 100 100 100 100 2.0-2.0 4.2=100 QG2 VAL 29 + H GLY 30 OK 82 82 100 100 4.0-4.0 4.2=100 QG2 ILE 28 + H GLY 30 OK 52 77 100 67 4.9-5.0 766/4.6=62, 9092/2.9=14 QD1 ILE 11 - H GLY 30 far 0 97 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 6384 from nnoeabs.peaks (3.61, 8.94, 117.10 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 30 + H GLY 30 OK 100 100 100 100 2.3-2.3 2.9=100 HB3 SER 9 - H GLY 30 far 0 65 0 - 7.6-9.4 HB2 SER 9 - H GLY 30 far 0 70 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 6385 from nnoeabs.peaks (3.92, 8.94, 117.10 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 30 + H GLY 30 OK 100 100 100 100 2.7-2.8 2.9=100 HB THR 33 - H GLY 30 far 0 77 0 - 9.1-9.1 Violated in 0 structures by 0.00 A. Peak 6401 from nnoeabs.peaks (8.00, 8.00, 109.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H GLY 32 OK 100 100 - 100 Peak 6403 from nnoeabs.peaks (4.31, 8.00, 109.20 ppm; 3.60 A increased from 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + H GLY 32 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6404 from nnoeabs.peaks (1.98, 8.00, 109.20 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 31 + H GLY 32 OK 100 100 100 100 2.8-3.7 1.8/6405=84, 4.6=73...(7) HB2 GLN 27 - H GLY 32 far 0 100 0 - 8.9-9.0 HB VAL 6 - H GLY 32 far 0 96 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 6405 from nnoeabs.peaks (1.67, 8.00, 109.20 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.98: * HB3 LYS 31 + H GLY 32 OK 98 100 100 98 2.9-3.9 1.8/6404=67, 3.0/833=64...(6) Violated in 1 structures by 0.00 A. Peak 6406 from nnoeabs.peaks (1.42, 8.00, 109.20 ppm; 5.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 31 + H GLY 32 OK 100 100 100 100 4.8-5.4 3.0/6405=96, 1.8/877=94...(6) QB ALA 3 - H GLY 32 far 0 61 0 - 9.4-20.2 HG13 ILE 11 - H GLY 32 far 0 100 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 6407 from nnoeabs.peaks (1.37, 8.00, 109.20 ppm; 5.09 A increased from 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 31 + H GLY 32 OK 100 100 100 100 4.3-5.0 877=100, 828/833=94...(6) QB ALA 3 - H GLY 32 far 0 96 0 - 9.4-20.2 Violated in 0 structures by 0.00 A. Peak 6412 from nnoeabs.peaks (4.45, 8.00, 109.20 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 32 + H GLY 32 OK 100 100 100 100 2.8-2.8 3.0=97, 1.8/6413=70...(7) Violated in 0 structures by 0.00 A. Peak 6413 from nnoeabs.peaks (3.83, 8.00, 109.20 ppm; 2.83 A): 1 out of 1 assignment used, quality = 0.98: * HA3 GLY 32 + H GLY 32 OK 98 100 100 98 2.8-2.8 3.0=88, 1.8/6412=63...(10) Violated in 0 structures by 0.00 A. Peak 6414 from nnoeabs.peaks (8.24, 8.00, 109.20 ppm; 3.70 A increased from 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H GLY 32 OK 100 100 100 100 3.5-3.5 6416=86, 6417/6412=74...(6) Violated in 0 structures by 0.00 A. Peak 6415 from nnoeabs.peaks (8.24, 8.24, 113.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + H THR 33 OK 100 100 - 100 Peak 6416 from nnoeabs.peaks (8.00, 8.24, 113.07 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + H THR 33 OK 100 100 100 100 3.5-3.5 6414=100, 6412/6417=80...(6) Violated in 0 structures by 0.00 A. Peak 6417 from nnoeabs.peaks (4.45, 8.24, 113.07 ppm; 2.76 A): 1 out of 1 assignment used, quality = 0.92: * HA2 GLY 32 + H THR 33 OK 92 100 100 92 2.2-2.2 925=65, 1.8/6418=45...(6) Violated in 0 structures by 0.00 A. Peak 6418 from nnoeabs.peaks (3.83, 8.24, 113.07 ppm; 3.48 A increased from 2.78 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + H THR 33 OK 100 100 100 100 3.4-3.4 929=94, 1.8/6417=90...(6) Violated in 0 structures by 0.00 A. Peak 6419 from nnoeabs.peaks (5.25, 8.24, 113.07 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + H THR 33 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6420 from nnoeabs.peaks (3.95, 8.24, 113.07 ppm; 3.87 A increased from 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + H THR 33 OK 100 100 100 100 3.8-3.8 3.9=94, 2.1/6421=77...(7) HA3 GLY 30 - H THR 33 far 0 77 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 6421 from nnoeabs.peaks (1.02, 8.24, 113.07 ppm; 3.56 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + H THR 33 OK 100 100 100 100 3.5-3.5 940=90, 941/3.0=69...(9) HG12 ILE 11 - H THR 33 far 0 75 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 6422 from nnoeabs.peaks (9.01, 8.24, 113.07 ppm; 4.56 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H SER 34 + H THR 33 OK 100 100 100 100 4.4-4.4 4.6=95, 6425/3.0=94...(6) Violated in 0 structures by 0.00 A. Peak 6423 from nnoeabs.peaks (9.01, 9.01, 117.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 34 + H SER 34 OK 100 100 - 100 Peak 6425 from nnoeabs.peaks (5.25, 9.01, 117.64 ppm; 2.73 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 33 + H SER 34 OK 99 100 100 99 2.3-2.4 934=78, 936/939=39...(12) Violated in 0 structures by 0.00 A. Peak 6426 from nnoeabs.peaks (3.95, 9.01, 117.64 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + H SER 34 OK 100 100 100 100 2.5-2.7 939=100, 2.1/944=56...(8) HA3 GLY 30 - H SER 34 far 0 77 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 6427 from nnoeabs.peaks (1.02, 9.01, 117.64 ppm; 3.41 A increased from 3.21 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 33 + H SER 34 OK 100 100 100 100 3.2-3.2 944=100, 2.1/939=75...(9) HG12 ILE 11 - H SER 34 far 0 75 0 - 7.0-7.2 QG2 THR 37 - H SER 34 far 0 92 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 6428 from nnoeabs.peaks (4.97, 9.01, 117.64 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + H SER 34 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6429 from nnoeabs.peaks (3.74, 9.01, 117.64 ppm; 3.87 A increased from 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + H SER 34 OK 100 100 100 100 3.7-3.7 949=100, 1.8/6430=88...(10) HD3 PRO 35 - H SER 34 far 0 98 0 - 4.8-4.9 Violated in 0 structures by 0.00 A. Peak 6430 from nnoeabs.peaks (3.65, 9.01, 117.64 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 34 + H SER 34 OK 100 100 100 100 2.7-2.8 953=100, 1.8/949=59...(13) HB2 SER 9 - H SER 34 far 0 100 0 - 7.6-8.5 HB3 SER 9 - H SER 34 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 6431 from nnoeabs.peaks (9.28, 9.28, 125.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 36 + H LEU 36 OK 100 100 - 100 H TRP 42 + H TRP 42 OK 69 69 - 100 Peak 6432 from nnoeabs.peaks (5.05, 9.28, 125.30 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 35 + H LEU 36 OK 100 100 100 100 2.2-2.2 3.6=100 HA GLN 27 - H LEU 36 far 0 93 0 - 5.9-6.0 HA PHE 40 - H TRP 42 far 0 77 0 - 6.2-6.2 HA LEU 17 - H TRP 42 far 0 85 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6433 from nnoeabs.peaks (2.18, 9.28, 125.30 ppm; 5.87 A): 3 out of 3 assignments used, quality = 1.00: * HB2 PRO 35 + H LEU 36 OK 100 100 100 100 3.9-4.0 3.9=100 HG3 GLN 27 + H LEU 36 OK 94 100 100 94 4.4-4.6 9006/8547=76, 9164/1057=76 HB2 ASN 20 + H TRP 42 OK 59 65 100 91 2.7-4.0 4.4/8877=65, 8112/4.6=64...(4) Violated in 0 structures by 0.00 A. Peak 6434 from nnoeabs.peaks (1.76, 9.28, 125.30 ppm; 4.86 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 35 + H LEU 36 OK 100 100 100 100 3.4-3.5 3.9=100 HB3 LEU 36 + H LEU 36 OK 99 99 100 100 2.6-2.7 4.0=100 HG12 ILE 23 - H TRP 42 far 0 50 0 - 7.7-8.3 HG LEU 55 - H LEU 36 far 0 98 0 - 8.9-9.4 HB ILE 23 - H TRP 42 far 0 77 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 6439 from nnoeabs.peaks (4.71, 9.28, 125.30 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 36 + H LEU 36 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 12 - H LEU 36 far 0 77 0 - 7.7-8.1 HA TRP 16 - H TRP 42 far 0 86 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 6440 from nnoeabs.peaks (1.46, 9.28, 125.30 ppm; 4.64 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 36 + H LEU 36 OK 100 100 100 100 2.8-2.9 4.0=100 QB ALA 47 + H TRP 42 OK 36 58 65 94 4.6-4.8 8867/8880=41, ~9290=31...(9) QB ALA 45 - H TRP 42 far 0 83 0 - 4.9-5.0 HG2 PRO 43 - H TRP 42 far 0 72 0 - 6.5-6.5 HG13 ILE 11 - H LEU 36 far 0 65 0 - 7.4-7.6 HD3 LYS 13 - H LEU 36 far 0 92 0 - 8.0-9.4 HD2 LYS 13 - H LEU 36 far 0 92 0 - 9.1-10.3 HG3 LYS 58 - H LEU 36 far 0 99 0 - 9.2-9.5 HB ILE 77 - H TRP 42 far 0 86 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6441 from nnoeabs.peaks (1.75, 9.28, 125.30 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 36 + H LEU 36 OK 100 100 100 100 2.6-2.7 4.0=100 HB3 PRO 35 + H LEU 36 OK 99 99 100 100 3.4-3.5 3.9=100 HB VAL 25 - H LEU 36 far 0 59 0 - 4.9-5.4 HG12 ILE 23 - H TRP 42 far 0 66 0 - 7.7-8.3 HG LEU 55 - H LEU 36 far 0 100 0 - 8.9-9.4 HB ILE 23 - H TRP 42 far 0 63 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 6445 from nnoeabs.peaks (7.82, 9.28, 125.30 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + H LEU 36 OK 100 100 100 100 2.0-2.1 6447=100, 6450/4.0=60...(10) H ALA 47 - H TRP 42 far 0 45 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 6446 from nnoeabs.peaks (7.82, 7.82, 106.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + H THR 37 OK 100 100 - 100 Peak 6447 from nnoeabs.peaks (9.28, 7.82, 106.16 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 36 + H THR 37 OK 98 100 100 98 2.0-2.1 6445=51, 4.0/6450=38...(10) Violated in 0 structures by 0.00 A. Peak 6448 from nnoeabs.peaks (4.71, 7.82, 106.16 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + H THR 37 OK 100 100 100 100 3.5-3.5 3.6=100 HA LEU 12 - H THR 37 far 0 77 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 6449 from nnoeabs.peaks (1.46, 7.82, 106.16 ppm; 4.03 A increased from 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 36 + H THR 37 OK 100 100 100 100 3.7-3.9 1.8/6450=92, 1032=91...(9) HG13 ILE 11 - H THR 37 far 0 65 0 - 8.5-8.7 HD3 LYS 13 - H THR 37 far 0 92 0 - 8.5-9.9 HG3 LYS 58 - H THR 37 far 0 99 0 - 9.0-9.4 QB ALA 57 - H THR 37 far 0 95 0 - 9.1-9.6 HD2 LYS 13 - H THR 37 far 0 92 0 - 9.4-10.4 HB3 LEU 51 - H THR 37 far 0 84 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6450 from nnoeabs.peaks (1.75, 7.82, 106.16 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.99: * HB3 LEU 36 + H THR 37 OK 99 100 100 99 2.5-2.7 1040=58, 1.8/6449=49...(11) HB VAL 25 - H THR 37 far 0 59 0 - 3.6-4.2 HB3 PRO 35 - H THR 37 far 0 99 0 - 4.2-4.6 HG LEU 55 - H THR 37 far 0 100 0 - 7.5-8.1 HG12 ILE 23 - H THR 37 far 0 84 0 - 8.7-9.3 HB ILE 23 - H THR 37 far 0 81 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6451 from nnoeabs.peaks (1.57, 7.82, 106.16 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 36 + H THR 37 OK 100 100 100 100 3.9-4.2 3.0/6450=77...(9) HB3 LYS 13 - H THR 37 far 0 70 0 - 8.6-9.4 HG LEU 12 - H THR 37 far 0 61 0 - 9.3-9.8 HB2 LEU 55 - H THR 37 far 0 61 0 - 9.7-10.2 HB3 LYS 58 - H THR 37 far 0 98 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 6452 from nnoeabs.peaks (0.79, 7.82, 106.16 ppm; 4.58 A increased from 4.31 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 36 + H THR 37 OK 100 100 100 100 4.2-4.5 1056=100, 1052/6450=86...(10) QG2 VAL 69 - H THR 37 far 0 99 0 - 8.1-8.5 QD1 ILE 11 - H THR 37 far 0 87 0 - 8.1-8.5 QD1 ILE 23 - H THR 37 far 0 65 0 - 8.3-8.8 HB3 LEU 55 - H THR 37 far 0 91 0 - 9.4-9.8 QG2 ILE 23 - H THR 37 far 0 98 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 6453 from nnoeabs.peaks (1.15, 7.82, 106.16 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 36 + H THR 37 OK 100 100 100 100 4.5-4.7 1064=91, 1058/3.6=87...(10) HG3 LYS 13 - H THR 37 far 0 100 0 - 6.9-7.5 HG2 LYS 13 - H THR 37 far 0 100 0 - 8.0-9.0 HG LEU 51 - H THR 37 far 0 59 0 - 8.8-9.2 HB2 LEU 12 - H THR 37 far 0 75 0 - 9.2-9.7 Violated in 1 structures by 0.00 A. Peak 6454 from nnoeabs.peaks (4.88, 7.82, 106.16 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + H THR 37 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6455 from nnoeabs.peaks (4.59, 7.82, 106.16 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 37 + H THR 37 OK 100 100 100 100 3.8-3.9 3.9=100 HA ILE 11 - H THR 37 far 0 90 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6456 from nnoeabs.peaks (1.00, 7.82, 106.16 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: * QG2 THR 37 + H THR 37 OK 99 100 100 99 2.9-3.1 1075=81, 1076/3.0=53...(11) QG1 VAL 25 - H THR 37 far 0 90 0 - 4.1-4.6 QG2 THR 33 - H THR 37 far 0 92 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 6458 from nnoeabs.peaks (8.28, 8.28, 114.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + H SER 38 OK 100 100 - 100 Peak 6459 from nnoeabs.peaks (7.82, 8.28, 114.78 ppm; 5.44 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + H SER 38 OK 100 100 100 100 4.4-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 6460 from nnoeabs.peaks (4.88, 8.28, 114.78 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.96: * HA THR 37 + H SER 38 OK 96 100 100 96 2.5-2.6 3.6=82, 3.0/1074=46...(5) Violated in 0 structures by 0.00 A. Peak 6461 from nnoeabs.peaks (4.59, 8.28, 114.78 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + H SER 38 OK 100 100 100 100 2.0-2.2 1074=100, 2.1/6462=63...(7) Violated in 0 structures by 0.00 A. Peak 6462 from nnoeabs.peaks (1.00, 8.28, 114.78 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 37 + H SER 38 OK 100 100 100 100 3.6-3.7 1079=100, 2.1/1074=75...(7) QG1 VAL 25 - H SER 38 far 0 90 0 - 6.7-7.0 HB3 GLN 50 - H SER 38 far 0 71 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 6463 from nnoeabs.peaks (4.24, 8.28, 114.78 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 38 + H SER 38 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 24 - H SER 38 far 0 98 0 - 4.8-5.2 HA ALA 47 - H SER 38 far 0 98 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 6464 from nnoeabs.peaks (3.49, 8.28, 114.78 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + H SER 38 OK 100 100 100 100 2.6-3.0 1085=100, 1.8/1090=83...(7) HA LEU 51 - H SER 38 far 0 93 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 6465 from nnoeabs.peaks (3.70, 8.28, 114.78 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 38 + H SER 38 OK 100 100 100 100 2.6-2.9 3.9=100 HA GLN 50 - H SER 38 far 0 100 0 - 8.1-8.9 HA LEU 55 - H SER 38 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6467 from nnoeabs.peaks (7.71, 7.71, 115.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 39 + H TYR 39 OK 100 100 - 100 Peak 6469 from nnoeabs.peaks (4.24, 7.71, 115.30 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 38 + H TYR 39 OK 100 100 100 100 2.5-2.7 3.6=100 HA ALA 24 - H TYR 39 far 0 98 0 - 5.3-5.7 HA ALA 47 - H TYR 39 far 0 98 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 6470 from nnoeabs.peaks (3.49, 7.71, 115.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + H TYR 39 OK 100 100 100 100 2.6-3.3 1089=100, 1.8/1094=82...(4) HA LEU 51 - H TYR 39 far 0 93 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 6471 from nnoeabs.peaks (3.70, 7.71, 115.30 ppm; 3.94 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 38 + H TYR 39 OK 100 100 100 100 3.6-3.7 1094=100, 1.8/1089=86...(4) Violated in 0 structures by 0.00 A. Peak 6472 from nnoeabs.peaks (4.52, 7.71, 115.30 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 39 + H TYR 39 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6473 from nnoeabs.peaks (2.03, 7.71, 115.30 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 39 + H TYR 39 OK 100 100 100 100 3.5-3.6 4.0=100 HG3 GLN 50 - H TYR 39 far 0 99 0 - 9.6-10.3 HG2 PRO 35 - H TYR 39 far 0 79 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 6474 from nnoeabs.peaks (2.51, 7.71, 115.30 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + H TYR 39 OK 100 100 100 100 2.2-2.4 4.0=100 HE3 LYS 13 - H TYR 39 far 0 85 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 6475 from nnoeabs.peaks (6.60, 7.71, 115.30 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + H TYR 39 OK 100 100 100 100 2.1-3.0 4.5=100 Violated in 0 structures by 0.00 A. Peak 6478 from nnoeabs.peaks (9.07, 9.07, 121.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 40 OK 100 100 - 100 Peak 6479 from nnoeabs.peaks (7.71, 9.07, 121.99 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 39 + H PHE 40 OK 100 100 100 100 4.5-4.6 4.6=100 H LEU 51 - H PHE 40 far 0 96 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 6480 from nnoeabs.peaks (4.52, 9.07, 121.99 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.94: * HA TYR 39 + H PHE 40 OK 94 100 100 94 2.2-2.2 1101=69, 3.0/6481=26...(8) HA ALA 45 - H PHE 40 far 0 98 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 6481 from nnoeabs.peaks (2.03, 9.07, 121.99 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 39 + H PHE 40 OK 100 100 100 100 2.9-3.2 3.0/6480=87, 4.6=86...(4) HG3 GLN 50 - H PHE 40 far 0 99 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 6482 from nnoeabs.peaks (2.51, 9.07, 121.99 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + H PHE 40 OK 100 100 100 100 4.1-4.3 4.6=100 HE3 LYS 13 - H PHE 40 far 0 85 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 6483 from nnoeabs.peaks (6.60, 9.07, 121.99 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + H PHE 40 OK 100 100 100 100 3.4-4.2 4.6=86, 3.7/6480=73...(8) Violated in 0 structures by 0.00 A. Peak 6485 from nnoeabs.peaks (5.03, 9.07, 121.99 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + H PHE 40 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6486 from nnoeabs.peaks (2.66, 9.07, 121.99 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: * HB2 PHE 40 + H PHE 40 OK 99 100 100 99 2.6-2.8 4.1=88, 2.5/6488=68...(7) Violated in 0 structures by 0.00 A. Peak 6487 from nnoeabs.peaks (3.40, 9.07, 121.99 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 40 + H PHE 40 OK 100 100 100 100 3.7-3.8 4.1=100 HB3 TRP 48 - H PHE 40 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 6488 from nnoeabs.peaks (7.13, 9.07, 121.99 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 40 + H PHE 40 OK 99 100 100 99 3.6-3.6 10749=63, 2.5/6486=62...(10) HZ PHE 40 - H PHE 40 far 0 61 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 6491 from nnoeabs.peaks (9.31, 9.07, 121.99 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 41 + H PHE 40 OK 100 100 100 100 4.1-4.3 4.7=100 H TRP 42 - H PHE 40 far 0 100 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 6492 from nnoeabs.peaks (9.31, 9.31, 123.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 41 + H PHE 41 OK 100 100 - 100 Peak 6493 from nnoeabs.peaks (9.07, 9.31, 123.27 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + H PHE 41 OK 100 100 100 100 4.1-4.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 6494 from nnoeabs.peaks (5.03, 9.31, 123.27 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.93: * HA PHE 40 + H PHE 41 OK 93 100 100 93 2.1-2.1 1123=77, 3.0/6496=33...(6) Violated in 0 structures by 0.00 A. Peak 6495 from nnoeabs.peaks (2.66, 9.31, 123.27 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + H PHE 41 OK 100 100 100 100 4.2-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 6496 from nnoeabs.peaks (3.40, 9.31, 123.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 40 + H PHE 41 OK 99 100 100 99 3.4-3.7 4.5=87, 3.0/6494=80...(4) Violated in 0 structures by 0.00 A. Peak 6497 from nnoeabs.peaks (7.13, 9.31, 123.27 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.99: * QD PHE 40 + H PHE 41 OK 99 100 100 99 3.8-4.2 4.6=78, 3.7/6494=67...(6) HZ PHE 40 - H PHE 41 far 0 61 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6500 from nnoeabs.peaks (4.61, 9.31, 123.27 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 41 + H PHE 41 OK 100 100 100 100 2.9-2.9 3.0=100 HB THR 37 - H PHE 41 far 0 90 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 6501 from nnoeabs.peaks (2.38, 9.31, 123.27 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 41 + H PHE 41 OK 100 100 100 100 2.2-3.6 4.0=96, 1.8/6502=82...(8) HG2 GLN 50 - H PHE 41 far 0 100 0 - 7.1-7.7 HB3 LEU 17 - H PHE 41 far 0 91 0 - 9.2-10.0 HG2 GLU 54 - H PHE 41 far 0 63 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6502 from nnoeabs.peaks (3.03, 9.31, 123.27 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: * HB3 PHE 41 + H PHE 41 OK 99 100 100 99 2.4-3.6 4.0=78, 2.5/6503=67...(8) Violated in 0 structures by 0.00 A. Peak 6503 from nnoeabs.peaks (6.90, 9.31, 123.27 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.95: * QD PHE 41 + H PHE 41 OK 95 100 100 95 2.1-2.8 2.5/6502=54, 2.5/6501=49...(6) Violated in 0 structures by 0.00 A. Peak 6506 from nnoeabs.peaks (9.30, 9.31, 123.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H PHE 41 + H PHE 41 OK 100 100 - 100 Reference assignment not found: H TRP 42 - H PHE 41 Peak 6507 from nnoeabs.peaks (9.30, 9.30, 125.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 42 + H TRP 42 OK 100 100 - 100 H LEU 36 + H LEU 36 OK 69 69 - 100 Peak 6508 from nnoeabs.peaks (9.31, 9.30, 125.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + H TRP 42 OK 100 100 - 100 H LEU 36 + H LEU 36 OK 58 58 - 100 Reference assignment not found: H PHE 41 - H TRP 42 Peak 6509 from nnoeabs.peaks (4.61, 9.30, 125.35 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: * HA PHE 41 + H TRP 42 OK 96 100 100 96 2.2-2.3 3.6=88, 8132/9236=30...(6) HB THR 37 - H LEU 36 far 0 72 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 6511 from nnoeabs.peaks (3.03, 9.30, 125.35 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + H TRP 42 OK 100 100 100 100 2.8-4.0 4.6=100 HE3 LYS 58 - H LEU 36 far 0 69 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 6515 from nnoeabs.peaks (5.62, 9.30, 125.35 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HA TRP 42 + H TRP 42 OK 100 100 100 100 2.9-2.9 3.0=100 HA ALA 22 + H TRP 42 OK 71 98 75 97 3.9-4.2 8886=66, 2.1/9236=57...(7) Violated in 0 structures by 0.00 A. Peak 6516 from nnoeabs.peaks (3.17, 9.30, 125.35 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + H TRP 42 OK 100 100 100 100 2.9-2.9 3.8=100 * HB2 TRP 42 + H TRP 42 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 ASP 46 - H TRP 42 far 0 100 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 6517 from nnoeabs.peaks (3.17, 9.30, 125.35 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 42 + H TRP 42 OK 100 100 100 100 2.9-2.9 3.8=100 HB2 TRP 42 + H TRP 42 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 ASP 46 - H TRP 42 far 0 100 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 6523 from nnoeabs.peaks (7.59, 7.59, 125.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 Peak 6524 from nnoeabs.peaks (3.52, 7.59, 125.96 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + H ARG 44 OK 100 100 100 100 3.4-3.4 3.6=100 HD2 PRO 43 + H ARG 44 OK 94 97 100 97 2.8-2.9 1.8/6530=73, 2.3/6527=70...(4) Violated in 0 structures by 0.00 A. Peak 6526 from nnoeabs.peaks (1.64, 7.59, 125.96 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.92: HB2 ARG 44 + H ARG 44 OK 92 92 100 100 2.2-2.8 3.9=84, 1.8/1269=73...(14) ! HB3 PRO 43 - H ARG 44 far 0 100 0 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 6527 from nnoeabs.peaks (1.48, 7.59, 125.96 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.98: * HG2 PRO 43 + H ARG 44 OK 98 100 100 98 3.0-3.1 4.8=73, 2.3/6530=68...(5) QB ALA 45 - H ARG 44 far 0 98 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 6528 from nnoeabs.peaks (1.92, 7.59, 125.96 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.61: HB3 ARG 44 + H ARG 44 OK 61 61 100 100 3.5-3.6 3.9=91, 1.8/6532=85...(12) ! HG3 PRO 43 - H ARG 44 far 0 100 0 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 6529 from nnoeabs.peaks (3.53, 7.59, 125.96 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 43 + H ARG 44 OK 99 100 100 99 2.8-2.9 1.8/6530=80, 2.3/6527=76...(4) HA PRO 43 + H ARG 44 OK 97 97 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 6530 from nnoeabs.peaks (3.86, 7.59, 125.96 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.98: * HD3 PRO 43 + H ARG 44 OK 98 100 100 98 3.9-4.0 2.3/6527=74, 1210=47...(6) HA GLN 81 - H ARG 44 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 6531 from nnoeabs.peaks (3.77, 7.59, 125.96 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + H ARG 44 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 6532 from nnoeabs.peaks (1.62, 7.59, 125.96 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ARG 44 + H ARG 44 OK 98 100 100 98 2.2-2.8 3.9=64, 1.8/1269=62...(14) HB3 PRO 43 - H ARG 44 far 0 92 0 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 6533 from nnoeabs.peaks (1.89, 7.59, 125.96 ppm; 3.77 A increased from 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 44 + H ARG 44 OK 100 100 100 100 3.5-3.6 1269=100, 1.8/6532=84...(12) HG3 PRO 43 - H ARG 44 far 0 61 0 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 6534 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.93: * HG2 ARG 44 + H ARG 44 OK 87 100 90 96 1.9-3.9 2.9/1269=52, 5.1=32...(15) HG3 ARG 44 + H ARG 44 OK 48 100 50 97 2.1-4.0 2.9/1269=52, 5.1=32...(15) Violated in 1 structures by 0.00 A. Peak 6535 from nnoeabs.peaks (1.57, 7.59, 125.96 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.93: HG2 ARG 44 + H ARG 44 OK 87 100 90 96 1.9-3.9 2.9/1269=52, 5.1=32...(15) * HG3 ARG 44 + H ARG 44 OK 48 100 50 97 2.1-4.0 2.9/1269=52, 5.1=32...(15) Violated in 1 structures by 0.00 A. Peak 6536 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.99: * HD2 ARG 44 + H ARG 44 OK 90 100 90 100 2.1-5.1 3.5/6532=79, 3.5/1269=74...(16) HD3 ARG 44 + H ARG 44 OK 90 100 90 100 2.2-5.3 3.5/6532=79, 3.5/1269=74...(16) Violated in 0 structures by 0.00 A. Peak 6537 from nnoeabs.peaks (2.97, 7.59, 125.96 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.99: HD2 ARG 44 + H ARG 44 OK 90 100 90 100 2.1-5.1 3.5/6532=79, 3.5/1269=74...(16) * HD3 ARG 44 + H ARG 44 OK 90 100 90 100 2.2-5.3 3.5/6532=79, 3.5/1269=74...(16) Violated in 0 structures by 0.00 A. Peak 6538 from nnoeabs.peaks (8.73, 7.59, 125.96 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + H ARG 44 OK 100 100 100 100 3.1-3.1 6540=100, 6542/6532=59...(9) Violated in 0 structures by 0.00 A. Peak 6539 from nnoeabs.peaks (8.73, 8.73, 120.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 45 + H ALA 45 OK 100 100 - 100 H ASN 85 + H ASN 85 OK 21 21 - 100 Peak 6540 from nnoeabs.peaks (7.59, 8.73, 120.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * H ARG 44 + H ALA 45 OK 99 100 100 99 3.1-3.1 6538=85, 6532/6542=53...(9) H GLN 49 - H ALA 45 far 0 87 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 6541 from nnoeabs.peaks (3.77, 8.73, 120.28 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 44 + H ALA 45 OK 100 100 100 100 3.6-3.6 3.6=100 HA TRP 80 - H ASN 85 far 0 36 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 6542 from nnoeabs.peaks (1.62, 8.73, 120.28 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.98: * HB2 ARG 44 + H ALA 45 OK 98 100 100 98 2.4-2.8 4.1=71, 8293/2.9=52...(12) HB3 PRO 43 - H ALA 45 far 0 92 0 - 5.9-6.0 HB2 GLN 50 - H ALA 45 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 6543 from nnoeabs.peaks (1.89, 8.73, 120.28 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + H ALA 45 OK 100 100 100 100 2.8-3.6 4.1=100 HG3 PRO 43 - H ALA 45 far 0 61 0 - 6.9-6.9 HB2 GLN 89 - H ASN 85 far 0 26 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 6544 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 0 out of 3 assignments used, quality = 0.00: ! HG2 ARG 44 - H ALA 45 far 0 100 0 - 4.0-4.9 HG3 ARG 44 - H ALA 45 far 0 100 0 - 4.3-5.0 HB3 LEU 83 - H ASN 85 far 0 32 0 - 5.3-5.4 Violated in 20 structures by 0.33 A. Peak 6545 from nnoeabs.peaks (1.57, 8.73, 120.28 ppm; 3.64 A): 0 out of 3 assignments used, quality = 0.00: HG2 ARG 44 - H ALA 45 far 0 100 0 - 4.0-4.9 ! HG3 ARG 44 - H ALA 45 far 0 100 0 - 4.3-5.0 HB3 LEU 83 - H ASN 85 far 0 33 0 - 5.3-5.4 Violated in 20 structures by 0.33 A. Peak 6547 from nnoeabs.peaks (2.97, 8.73, 120.28 ppm; 5.80 A increased from 5.16 A): 2 out of 3 assignments used, quality = 0.98: HD2 ARG 44 + H ALA 45 OK 95 100 95 100 4.6-6.0 3.5/6542=94, 6.0/6540=61...(7) * HD3 ARG 44 + H ALA 45 OK 70 100 70 100 4.2-6.0 3.5/6542=94, 6.0/6540=61...(7) HB3 ASP 82 - H ASN 85 poor 5 24 20 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 6548 from nnoeabs.peaks (4.51, 8.73, 120.28 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 45 + H ALA 45 OK 100 100 100 100 2.9-2.9 3.0=100 HA LYS 88 - H ASN 85 far 0 33 0 - 8.1-8.5 HA GLN 89 - H ASN 85 far 0 35 0 - 8.8-10.2 HA GLN 19 - H ASN 85 far 0 32 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 6549 from nnoeabs.peaks (1.47, 8.73, 120.28 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 45 + H ALA 45 OK 100 100 100 100 2.4-2.6 2.9=100 HG2 PRO 43 - H ALA 45 far 0 98 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 6550 from nnoeabs.peaks (8.51, 8.73, 120.28 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + H ALA 45 OK 100 100 100 100 4.4-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 6551 from nnoeabs.peaks (8.51, 8.51, 117.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 46 + H ASP 46 OK 100 100 - 100 H ILE 67 + H ILE 67 OK 60 60 - 100 Peak 6553 from nnoeabs.peaks (4.51, 8.51, 117.72 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: * HA ALA 45 + H ASP 46 OK 99 100 100 99 2.2-2.2 1317=95, 2.1/6554=70, ~8298=19 HA ASP 65 - H ILE 67 far 0 46 0 - 4.4-4.4 HA ASN 68 - H ILE 67 far 0 79 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 6554 from nnoeabs.peaks (1.47, 8.51, 117.72 ppm; 3.04 A): 1 out of 4 assignments used, quality = 0.97: * QB ALA 45 + H ASP 46 OK 97 100 100 97 2.9-3.0 1321=86, 2.1/6553=56...(5) HG2 PRO 43 - H ASP 46 far 0 98 0 - 8.4-8.6 HB3 LEU 51 - H ASP 46 far 0 96 0 - 9.5-10.2 HB3 LEU 51 - H ILE 67 far 0 72 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6555 from nnoeabs.peaks (5.13, 8.51, 117.72 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 46 + H ASP 46 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6556 from nnoeabs.peaks (2.58, 8.51, 117.72 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASP 46 + H ASP 46 OK 97 100 100 97 2.6-2.8 3.9=85, 1.8/6557=72 HB3 ASP 53 - H ASP 46 far 0 91 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 6557 from nnoeabs.peaks (3.17, 8.51, 117.72 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: * HB3 ASP 46 + H ASP 46 OK 98 100 100 98 3.6-3.6 3.9=90, 1.8/6556=76...(4) HB2 TRP 42 - H ASP 46 far 0 100 0 - 5.4-5.5 HB3 TRP 42 - H ASP 46 far 0 100 0 - 6.3-6.3 HA LYS 52 - H ILE 67 far 0 74 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 6558 from nnoeabs.peaks (7.86, 8.51, 117.72 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.60: H ARG 66 + H ILE 67 OK 60 60 100 100 2.5-2.5 6865=70, 6854/6849=39...(19) ! H ALA 47 - H ASP 46 far 0 100 0 - 4.2-4.3 HE22 GLN 49 - H ASP 46 far 0 85 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6559 from nnoeabs.peaks (7.86, 7.86, 125.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 47 + H ALA 47 OK 100 100 - 100 Peak 6560 from nnoeabs.peaks (8.51, 7.86, 125.61 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + H ALA 47 OK 100 100 100 100 4.2-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 6561 from nnoeabs.peaks (5.13, 7.86, 125.61 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.97: * HA ASP 46 + H ALA 47 OK 97 100 100 97 2.2-2.2 1326=91, 9274/2.9=33...(6) Violated in 0 structures by 0.00 A. Peak 6563 from nnoeabs.peaks (3.17, 7.86, 125.61 ppm; 4.13 A): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 46 + H ALA 47 OK 99 100 100 99 3.9-4.0 3.0/6561=78, 4.6=73...(8) HB3 TRP 42 + H ALA 47 OK 91 100 100 91 3.4-3.5 4.2/9263=46, 3.0/9290=40...(7) HB2 TRP 42 + H ALA 47 OK 90 100 100 90 3.1-3.1 4.2/9263=46, 3.0/9290=40...(7) Violated in 0 structures by 0.00 A. Peak 6564 from nnoeabs.peaks (4.23, 7.86, 125.61 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 47 + H ALA 47 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 24 - H ALA 47 far 0 85 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 6565 from nnoeabs.peaks (1.43, 7.86, 125.61 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 47 + H ALA 47 OK 100 100 100 100 2.0-2.1 2.9=100 HB ILE 77 - H ALA 47 far 0 70 0 - 7.1-7.6 HB3 LYS 52 - H ALA 47 far 0 73 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 6566 from nnoeabs.peaks (6.75, 6.75, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HE21 GLN 49 OK 100 100 - 100 Peak 6567 from nnoeabs.peaks (3.46, 6.75, 115.43 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HE21 GLN 49 OK 100 100 100 100 2.9-3.3 6574/1.7=76, 3.0/6569=68...(15) HA LEU 51 - HE21 GLN 49 far 0 97 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6568 from nnoeabs.peaks (2.06, 6.75, 115.43 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HE21 GLN 49 OK 100 100 100 100 4.9-5.0 4.5=100 HG3 GLN 50 - HE21 GLN 49 far 0 95 0 - 8.5-8.8 Violated in 3 structures by 0.00 A. Peak 6569 from nnoeabs.peaks (2.25, 6.75, 115.43 ppm; 4.01 A increased from 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + HE21 GLN 49 OK 100 100 100 100 3.7-3.9 6576/1.7=92, 1375/3.5=75...(11) HG3 GLU 54 - HE21 GLN 49 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6570 from nnoeabs.peaks (2.30, 6.75, 115.43 ppm; 3.80 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HE21 GLN 49 OK 100 100 100 100 3.6-3.7 3.5=100 HG3 GLU 54 - HE21 GLN 49 far 0 63 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6571 from nnoeabs.peaks (2.45, 6.75, 115.43 ppm; 4.25 A increased from 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HE21 GLN 49 OK 100 100 100 100 4.1-4.1 3.5=100 HB2 ASP 53 - HE21 GLN 49 far 0 79 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 6572 from nnoeabs.peaks (7.83, 6.75, 115.43 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HE21 GLN 49 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 47 - HE21 GLN 49 far 0 85 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6573 from nnoeabs.peaks (7.83, 7.83, 115.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 49 + HE22 GLN 49 OK 100 100 - 100 Peak 6574 from nnoeabs.peaks (3.46, 7.83, 115.43 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HE22 GLN 49 OK 100 100 100 100 2.5-3.0 3.0/6576=82, 6567/1.7=80...(14) HA LEU 51 - HE22 GLN 49 far 0 97 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 6575 from nnoeabs.peaks (2.06, 7.83, 115.43 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HE22 GLN 49 OK 100 100 100 100 3.7-3.9 1.8/6576=96, 4.5=87...(10) HG3 GLN 50 - HE22 GLN 49 far 0 95 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 6576 from nnoeabs.peaks (2.25, 7.83, 115.43 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.97: * HB3 GLN 49 + HE22 GLN 49 OK 97 100 100 97 2.2-2.5 1375/1379=55...(9) Violated in 0 structures by 0.00 A. Peak 6577 from nnoeabs.peaks (2.30, 7.83, 115.43 ppm; 3.14 A): 1 out of 1 assignment used, quality = 0.96: * HG2 GLN 49 + HE22 GLN 49 OK 96 100 100 96 2.5-2.7 1379=77, 1375/1371=33...(8) Violated in 0 structures by 0.00 A. Peak 6578 from nnoeabs.peaks (2.45, 7.83, 115.43 ppm; 3.66 A increased from 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HE22 GLN 49 OK 100 100 100 100 3.5-3.6 3.5=100 HB2 ASP 53 - HE22 GLN 49 far 0 79 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 6579 from nnoeabs.peaks (6.75, 7.83, 115.43 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HE22 GLN 49 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6580 from nnoeabs.peaks (8.05, 8.05, 116.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + H GLN 50 OK 100 100 - 100 Peak 6581 from nnoeabs.peaks (4.23, 8.05, 116.44 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.98: * HA ALA 47 + H GLN 50 OK 98 100 100 98 3.5-3.8 1340=56, 10414/6592=45...(9) HA ALA 24 - H GLN 50 far 0 85 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6582 from nnoeabs.peaks (3.46, 8.05, 116.44 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 49 + H GLN 50 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 51 - H GLN 50 far 0 97 0 - 5.2-5.4 HB2 SER 38 - H GLN 50 far 0 71 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 6583 from nnoeabs.peaks (2.06, 8.05, 116.44 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.94: * HB2 GLN 49 + H GLN 50 OK 94 100 100 94 2.3-2.7 1364=48, 1.8/6584=47...(7) HG3 GLN 50 - H GLN 50 far 0 95 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 6584 from nnoeabs.peaks (2.25, 8.05, 116.44 ppm; 4.11 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + H GLN 50 OK 100 100 100 100 3.7-3.9 1.8/6593=94, 4.3=89...(6) HG3 GLU 54 - H GLN 50 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 6585 from nnoeabs.peaks (2.30, 8.05, 116.44 ppm; 4.85 A increased from 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + H GLN 50 OK 100 100 100 100 4.6-4.8 1380=100, 1.8/6586=98...(6) HG3 GLU 54 - H GLN 50 far 0 63 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 6586 from nnoeabs.peaks (2.45, 8.05, 116.44 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLN 49 + H GLN 50 OK 99 100 100 99 3.6-3.7 2.9/6593=65, 1388=56...(7) HB2 ASP 53 - H GLN 50 far 0 79 0 - 4.8-6.9 Violated in 3 structures by 0.00 A. Peak 6589 from nnoeabs.peaks (3.70, 8.05, 116.44 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 50 + H GLN 50 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6590 from nnoeabs.peaks (1.63, 8.05, 116.44 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + H GLN 50 OK 100 100 100 100 3.5-3.6 4.0=82, 1.8/6591=73...(12) HB2 LEU 70 - H GLN 50 far 0 93 0 - 9.2-9.8 HB2 LEU 55 - H GLN 50 far 0 91 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 6591 from nnoeabs.peaks (1.03, 8.05, 116.44 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + H GLN 50 OK 100 100 100 100 2.2-2.3 4.0=84, 1.8/6590=75...(14) QG2 THR 37 - H GLN 50 far 0 71 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 6592 from nnoeabs.peaks (2.39, 8.05, 116.44 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLN 50 + H GLN 50 OK 99 100 100 99 2.5-2.8 1421=68, 1.8/1430=51...(11) HG2 GLU 56 - H GLN 50 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 6593 from nnoeabs.peaks (2.04, 8.05, 116.44 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.89: HB2 GLN 49 + H GLN 50 OK 89 95 100 94 2.3-2.7 1.8/6584=46, 1364=46...(7) ! HG3 GLN 50 - H GLN 50 far 0 100 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 6595 from nnoeabs.peaks (7.35, 8.05, 116.44 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 50 + H GLN 50 OK 100 100 100 100 3.5-4.3 3.5/6592=81, 3.5/1430=71...(7) HZ2 TRP 48 - H GLN 50 far 0 75 0 - 9.5-9.8 HZ3 TRP 42 - H GLN 50 far 0 96 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 6596 from nnoeabs.peaks (7.70, 8.05, 116.44 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + H GLN 50 OK 100 100 100 100 2.6-2.8 6617=100, 6619/6590=39...(10) Violated in 0 structures by 0.00 A. Peak 6597 from nnoeabs.peaks (8.09, 8.05, 116.44 ppm; 2.78 A): 0 out of 1 assignment used, quality = 0.00: ! H LYS 52 - H GLN 50 far 0 100 0 - 4.1-4.6 Violated in 20 structures by 1.63 A. Peak 6598 from nnoeabs.peaks (6.37, 6.37, 109.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 50 + HE21 GLN 50 OK 100 100 - 100 Peak 6600 from nnoeabs.peaks (3.70, 6.37, 109.01 ppm; 5.96 A increased from 5.02 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HE21 GLN 50 OK 100 100 100 100 5.8-5.9 5.7=100 HB3 SER 38 - HE21 GLN 50 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 6603 from nnoeabs.peaks (2.39, 6.37, 109.01 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HE21 GLN 50 OK 100 100 100 100 3.5-3.6 3.5=100 HB2 PHE 41 - HE21 GLN 50 far 0 100 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 6604 from nnoeabs.peaks (2.04, 6.37, 109.01 ppm; 4.12 A increased from 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 50 + HE21 GLN 50 OK 100 100 100 100 4.0-4.1 3.5=100 HB2 GLN 49 - HE21 GLN 50 far 0 95 0 - 6.4-6.9 HB2 TYR 39 - HE21 GLN 50 far 0 99 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 6605 from nnoeabs.peaks (7.35, 6.37, 109.01 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HE21 GLN 50 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6606 from nnoeabs.peaks (7.35, 7.35, 109.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HE22 GLN 50 OK 100 100 - 100 Peak 6608 from nnoeabs.peaks (3.70, 7.35, 109.01 ppm; 4.81 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.95: * HA GLN 50 + HE22 GLN 50 OK 95 100 95 100 4.6-5.0 1396=99, 1394/3.5=80...(5) HB3 SER 38 - HE22 GLN 50 far 0 100 0 - 9.5-10.4 Violated in 3 structures by 0.01 A. Peak 6609 from nnoeabs.peaks (1.63, 7.35, 109.01 ppm; 5.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + HE22 GLN 50 OK 100 100 100 100 3.1-4.0 4.5=100 HB2 ARG 44 - HE22 GLN 50 far 0 100 0 - 7.0-7.9 HB3 PRO 43 - HE22 GLN 50 far 0 96 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 6610 from nnoeabs.peaks (1.03, 7.35, 109.01 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HE22 GLN 50 OK 100 100 100 100 2.1-3.2 4.5=100 QG2 THR 37 - HE22 GLN 50 far 0 71 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 6611 from nnoeabs.peaks (2.39, 7.35, 109.01 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HE22 GLN 50 OK 100 100 100 100 2.2-2.6 3.5=100 HB2 PHE 41 - HE22 GLN 50 far 0 100 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 6612 from nnoeabs.peaks (2.04, 7.35, 109.01 ppm; 3.69 A increased from 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 50 + HE22 GLN 50 OK 100 100 100 100 3.4-3.6 3.5=100 HB2 GLN 49 - HE22 GLN 50 far 0 95 0 - 4.7-5.3 HB2 TYR 39 - HE22 GLN 50 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 6613 from nnoeabs.peaks (6.37, 7.35, 109.01 ppm; 2.51 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 50 + HE22 GLN 50 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6614 from nnoeabs.peaks (7.70, 7.70, 120.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 51 + H LEU 51 OK 100 100 - 100 H LYS 84 + H LYS 84 OK 25 25 - 100 Peak 6615 from nnoeabs.peaks (4.23, 7.70, 120.84 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 47 + H LEU 51 OK 100 100 100 100 4.1-4.5 6581/6617=82...(9) HA ALA 24 - H LEU 51 far 0 85 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 6616 from nnoeabs.peaks (3.46, 7.70, 120.84 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.97: HA LEU 51 + H LEU 51 OK 97 97 100 100 2.8-2.9 2.9=100 ! HA GLN 49 - H LEU 51 far 0 100 0 - 4.0-4.2 HB3 TRP 80 - H LYS 84 far 0 42 0 - 6.1-6.8 HB2 SER 38 - H LEU 51 far 0 71 0 - 9.0-9.8 HA ARG 66 - H LEU 51 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6617 from nnoeabs.peaks (8.05, 7.70, 120.84 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: * H GLN 50 + H LEU 51 OK 99 100 100 99 2.6-2.8 6596=94, 6590/6619=37...(10) H LYS 88 - H LYS 84 far 0 48 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 6618 from nnoeabs.peaks (3.70, 7.70, 120.84 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 50 + H LEU 51 OK 100 100 100 100 3.5-3.5 3.6=100 HA LEU 83 + H LYS 84 OK 45 45 100 100 3.4-3.5 3.6=100 HB3 PHE 79 - H LYS 84 far 0 29 0 - 7.9-8.3 HA LEU 55 - H LEU 51 far 0 99 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 6619 from nnoeabs.peaks (1.63, 7.70, 120.84 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLN 50 + H LEU 51 OK 99 100 100 99 3.5-3.7 1.8/6620=70, 4.6=66...(8) HB2 LEU 55 - H LEU 51 far 0 91 0 - 7.3-7.9 HB2 LEU 70 - H LEU 51 far 0 93 0 - 7.5-8.1 HB2 ARG 66 - H LEU 51 far 0 65 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 6620 from nnoeabs.peaks (1.03, 7.70, 120.84 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + H LEU 51 OK 100 100 100 100 2.9-3.1 1.8/6619=82, 4.6=77...(8) QG2 THR 37 - H LEU 51 far 0 71 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 6625 from nnoeabs.peaks (3.47, 7.70, 120.84 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 51 + H LEU 51 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLN 49 - H LEU 51 far 0 97 0 - 4.0-4.2 HB3 TRP 80 - H LYS 84 far 0 48 0 - 6.1-6.8 HB2 SER 38 - H LEU 51 far 0 93 0 - 9.0-9.8 HA ARG 66 - H LEU 51 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6626 from nnoeabs.peaks (1.10, 7.70, 120.84 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 51 + H LEU 51 OK 99 100 100 99 2.5-2.7 4.0=57, 1.8/6627=53...(17) HG LEU 51 - H LEU 51 far 0 100 0 - 4.4-4.5 Violated in 0 structures by 0.00 A. Peak 6627 from nnoeabs.peaks (1.48, 7.70, 120.84 ppm; 3.46 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 51 + H LEU 51 OK 100 100 100 100 2.3-2.5 1.8/6626=76, 4.0=66...(18) HB3 LYS 84 + H LYS 84 OK 25 27 95 96 2.2-3.6 1.8/6630=66, 4.0=64...(14) HD2 LYS 88 - H LYS 84 far 0 25 0 - 5.9-6.9 QB ALA 45 - H LEU 51 far 0 96 0 - 7.0-7.5 HD3 LYS 88 - H LYS 84 far 0 25 0 - 7.3-8.6 HB ILE 77 - H LEU 51 far 0 88 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 6628 from nnoeabs.peaks (1.11, 7.70, 120.84 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 51 + H LEU 51 OK 99 100 100 99 2.5-2.7 4.0=57, 1.8/6627=53...(17) ! HG LEU 51 - H LEU 51 far 0 100 0 - 4.4-4.5 Violated in 0 structures by 0.00 A. Peak 6629 from nnoeabs.peaks (0.48, 7.70, 120.84 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + H LEU 51 OK 100 100 100 100 4.2-4.3 1474=100, 3.1/6626=78...(17) HB2 LYS 52 - H LEU 51 far 0 100 0 - 5.7-6.2 HG12 ILE 77 - H LEU 51 far 0 88 0 - 8.8-9.3 QG2 VAL 14 - H LEU 51 far 0 85 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6630 from nnoeabs.peaks (0.86, 7.70, 120.84 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.40: HB2 LYS 84 + H LYS 84 OK 40 41 100 98 2.2-3.6 4.0=78, 1.8/3227=42...(15) ! QD1 LEU 51 - H LEU 51 far 0 100 0 - 4.1-4.2 QG2 VAL 25 - H LEU 51 far 0 99 0 - 6.0-6.1 QD1 LEU 12 - H LEU 51 far 0 99 0 - 6.8-7.1 QG1 VAL 69 - H LEU 51 far 0 68 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6631 from nnoeabs.peaks (8.09, 7.70, 120.84 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 52 + H LEU 51 OK 100 100 100 100 2.5-2.6 6637=97, 6640/4.0=38...(13) H ASN 87 - H LYS 84 far 0 49 0 - 4.3-4.7 Violated in 0 structures by 0.00 A. Peak 6632 from nnoeabs.peaks (8.38, 7.70, 120.84 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 53 + H LEU 51 OK 100 100 100 100 3.8-4.5 6658=94, 6660/6631=81...(9) H TRP 48 + H LEU 51 OK 59 79 80 94 4.7-4.8 3.0/9404=66...(4) H ALA 73 - H LEU 51 far 0 100 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6633 from nnoeabs.peaks (8.09, 8.09, 121.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + H LYS 52 OK 100 100 - 100 Peak 6634 from nnoeabs.peaks (3.46, 8.09, 121.12 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 51 + H LYS 52 OK 97 97 100 100 3.5-3.6 3.6=100 * HA GLN 49 + H LYS 52 OK 95 100 100 95 3.3-3.7 1354=47, 1356/6646=38...(9) HA ARG 66 - H LYS 52 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 6635 from nnoeabs.peaks (8.05, 8.09, 121.12 ppm; 2.97 A): 0 out of 1 assignment used, quality = 0.00: ! H GLN 50 - H LYS 52 far 0 100 0 - 4.1-4.6 Violated in 20 structures by 1.45 A. Peak 6637 from nnoeabs.peaks (7.70, 8.09, 121.12 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + H LYS 52 OK 100 100 100 100 2.5-2.6 6631=100, 4.0/6640=39...(13) H VAL 69 - H LYS 52 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 6638 from nnoeabs.peaks (3.47, 8.09, 121.12 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 51 + H LYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLN 49 + H LYS 52 OK 92 97 100 95 3.3-3.7 1354=46, 1356/6646=37...(9) HA ARG 66 - H LYS 52 far 0 98 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 6639 from nnoeabs.peaks (1.10, 8.09, 121.12 ppm; 3.95 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 51 + H LYS 52 OK 100 100 100 100 3.8-4.1 1.8/6640=86, 4.2=81...(10) HG LEU 51 + H LYS 52 OK 99 100 100 100 3.2-3.9 3.0/6640=67...(7) HG3 ARG 66 - H LYS 52 far 0 81 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6640 from nnoeabs.peaks (1.48, 8.09, 121.12 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LEU 51 + H LYS 52 OK 98 100 100 98 2.3-2.8 1465=60, 4.0/6631=42...(10) QB ALA 45 - H LYS 52 far 0 96 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6641 from nnoeabs.peaks (1.11, 8.09, 121.12 ppm; 3.95 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 51 + H LYS 52 OK 100 100 100 100 3.8-4.1 1.8/6640=86, 4.2=81...(10) * HG LEU 51 + H LYS 52 OK 100 100 100 100 3.2-3.9 3.0/6640=67...(7) HG3 ARG 66 - H LYS 52 far 0 91 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6642 from nnoeabs.peaks (0.48, 8.09, 121.12 ppm; 3.68 A increased from 3.10 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 52 + H LYS 52 OK 100 100 100 100 3.4-3.6 1.8/6646=83, 4.0=77...(16) ! QD2 LEU 51 - H LYS 52 far 0 100 0 - 4.1-4.6 Violated in 0 structures by 0.00 A. Peak 6643 from nnoeabs.peaks (0.86, 8.09, 121.12 ppm; 4.54 A increased from 3.83 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 51 + H LYS 52 OK 100 100 100 100 4.0-4.4 1483/3.6=80, 3.1/6640=79...(9) QG2 VAL 25 - H LYS 52 far 0 99 0 - 6.2-6.6 QD1 LEU 12 - H LYS 52 far 0 99 0 - 7.0-7.7 QG1 VAL 69 - H LYS 52 far 0 68 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 6644 from nnoeabs.peaks (3.15, 8.09, 121.12 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + H LYS 52 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 ASP 46 - H LYS 52 far 0 97 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 6645 from nnoeabs.peaks (0.47, 8.09, 121.12 ppm; 3.68 A increased from 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + H LYS 52 OK 100 100 100 100 3.4-3.6 1.8/6646=83, 4.0=77...(16) QD2 LEU 51 - H LYS 52 far 0 100 0 - 4.1-4.6 Violated in 0 structures by 0.00 A. Peak 6646 from nnoeabs.peaks (1.40, 8.09, 121.12 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 52 + H LYS 52 OK 100 100 100 100 2.1-2.6 1.8/6645=59, 4.0=55...(15) HG LEU 70 - H LYS 52 far 0 73 0 - 4.8-5.4 QB ALA 47 - H LYS 52 far 0 73 0 - 6.3-6.7 HD3 LYS 58 - H LYS 52 far 0 70 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6647 from nnoeabs.peaks (0.79, 8.09, 121.12 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + H LYS 52 OK 100 100 100 100 1.9-3.3 1.8/6648=69, 2.9/6646=67...(14) QD1 ILE 23 - H LYS 52 far 0 59 0 - 5.1-5.7 QG2 VAL 69 - H LYS 52 far 0 97 0 - 6.1-6.6 HB3 LEU 55 - H LYS 52 far 0 87 0 - 7.0-7.7 QD1 ILE 67 - H LYS 52 far 0 99 0 - 7.7-8.2 QG2 ILE 23 - H LYS 52 far 0 99 0 - 8.0-8.6 QD2 LEU 36 - H LYS 52 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6648 from nnoeabs.peaks (0.94, 8.09, 121.12 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.80: * HG3 LYS 52 + H LYS 52 OK 80 100 80 100 3.3-4.3 1.8/6647=80, 2.9/6646=72...(14) QG1 VAL 25 - H LYS 52 far 0 68 0 - 7.6-8.1 QG2 THR 74 - H LYS 52 far 0 90 0 - 8.8-9.4 QG2 ILE 67 - H LYS 52 far 0 57 0 - 9.2-9.7 Violated in 4 structures by 0.06 A. Peak 6649 from nnoeabs.peaks (1.24, 8.09, 121.12 ppm; 4.50 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.90: * HD2 LYS 52 + H LYS 52 OK 90 100 90 100 4.0-4.6 1550=93, 1.8/6650=83...(15) HG13 ILE 23 - H LYS 52 far 0 96 0 - 8.1-8.6 Violated in 3 structures by 0.01 A. Peak 6650 from nnoeabs.peaks (1.16, 8.09, 121.12 ppm; 4.29 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.95: * HD3 LYS 52 + H LYS 52 OK 95 100 95 100 3.5-4.5 3.4/6646=72, 1.8/6649=72...(14) HG3 ARG 66 - H LYS 52 far 0 84 0 - 9.0-9.7 Violated in 3 structures by 0.02 A. Peak 6653 from nnoeabs.peaks (8.38, 8.09, 121.12 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + H LYS 52 OK 100 100 100 100 2.6-3.0 6660=100, 6680/6654=40...(12) H TRP 48 - H LYS 52 far 0 79 0 - 6.0-6.4 H ALA 73 - H LYS 52 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 6654 from nnoeabs.peaks (7.64, 8.09, 121.12 ppm; 4.13 A increased from 3.89 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 54 + H LYS 52 OK 99 100 100 99 3.8-4.2 6678=91, 6680/6660=73...(5) Violated in 3 structures by 0.01 A. Peak 6655 from nnoeabs.peaks (8.38, 8.38, 117.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 53 + H ASP 53 OK 100 100 - 100 H ASP 18 + H ASP 18 OK 85 85 - 100 Peak 6656 from nnoeabs.peaks (3.46, 8.38, 117.91 ppm; 4.47 A increased from 3.97 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 49 + H ASP 53 OK 99 100 100 99 3.8-4.5 8317=70, 1356/6663=49...(11) HA LEU 51 + H ASP 53 OK 58 97 60 99 4.3-4.8 3.6/6660=73...(7) HA ARG 66 - H ASP 53 far 0 100 0 - 8.9-9.6 HB3 TRP 80 - H ASP 18 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 6657 from nnoeabs.peaks (3.70, 8.38, 117.91 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.98: * HA GLN 50 + H ASP 53 OK 98 100 100 98 3.7-3.9 1398=79, 1400/6672=56...(5) HA LEU 55 - H ASP 53 far 0 99 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 6658 from nnoeabs.peaks (7.70, 8.38, 117.91 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 51 + H ASP 53 OK 99 100 100 99 3.8-4.5 6631/6660=82...(9) HE3 TRP 16 - H ASP 18 far 0 86 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 6659 from nnoeabs.peaks (3.47, 8.38, 117.91 ppm; 4.47 A increased from 3.97 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 49 + H ASP 53 OK 96 97 100 99 3.8-4.5 8317=68, 1356/6663=48...(11) * HA LEU 51 + H ASP 53 OK 59 100 60 99 4.3-4.8 3.6/6660=73...(7) HA ARG 66 - H ASP 53 far 0 98 0 - 8.9-9.6 HB3 TRP 80 - H ASP 18 far 0 92 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 6660 from nnoeabs.peaks (8.09, 8.38, 117.91 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 52 + H ASP 53 OK 100 100 100 100 2.6-3.0 6653=96, 6654/6680=39...(12) H LEU 109 - H ASP 18 far 0 53 0 - 7.3-19.4 Violated in 0 structures by 0.00 A. Peak 6661 from nnoeabs.peaks (3.15, 8.38, 117.91 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 52 + H ASP 53 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 TRP 16 - H ASP 18 far 0 84 0 - 6.7-6.9 HB3 ASP 46 - H ASP 53 far 0 97 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 6662 from nnoeabs.peaks (0.47, 8.38, 117.91 ppm; 3.99 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 52 + H ASP 53 OK 99 100 100 99 2.6-4.0 1.8/6663=70, 4.7=63...(9) QD2 LEU 15 - H ASP 18 far 0 62 0 - 5.0-5.5 QD2 LEU 51 - H ASP 53 far 0 100 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 6663 from nnoeabs.peaks (1.40, 8.38, 117.91 ppm; 4.22 A increased from 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 52 + H ASP 53 OK 100 100 100 100 2.3-4.0 1527=90, 1.8/6662=82...(9) HG LEU 17 - H ASP 18 far 0 88 0 - 4.3-4.6 HG LEU 70 - H ASP 53 far 0 73 0 - 6.9-7.3 QB ALA 47 - H ASP 53 far 0 73 0 - 7.7-8.5 HD3 LYS 58 - H ASP 53 far 0 70 0 - 8.8-9.2 HD3 LYS 84 - H ASP 18 far 0 75 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 6664 from nnoeabs.peaks (0.79, 8.38, 117.91 ppm; 4.92 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 52 + H ASP 53 OK 100 100 100 100 2.2-4.8 4.8=100 QD2 LEU 109 - H ASP 18 far 0 49 0 - 5.5-17.8 QD1 ILE 23 - H ASP 53 far 0 59 0 - 6.8-7.8 HB3 LEU 55 - H ASP 53 far 0 87 0 - 7.1-7.7 QG2 VAL 69 - H ASP 53 far 0 97 0 - 7.6-8.1 QD1 ILE 67 - H ASP 53 far 0 99 0 - 8.4-9.0 QD2 LEU 36 - H ASP 53 far 0 100 0 - 8.7-9.4 QG2 ILE 23 - H ASP 53 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 6665 from nnoeabs.peaks (0.94, 8.38, 117.91 ppm; 5.04 A increased from 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + H ASP 53 OK 100 100 100 100 2.4-4.9 4.8=100 QG1 VAL 14 - H ASP 18 far 0 90 0 - 8.7-9.2 QG1 VAL 25 - H ASP 53 far 0 68 0 - 8.8-9.3 HB2 LEU 15 - H ASP 18 far 0 84 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6667 from nnoeabs.peaks (1.16, 8.38, 117.91 ppm; 5.69 A increased from 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + H ASP 53 OK 100 100 100 100 4.7-5.7 1571=100, 1.8/1560=96...(10) HG3 ARG 66 - H ASP 53 far 0 84 0 - 9.7-10.2 QD1 LEU 36 - H ASP 53 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 6670 from nnoeabs.peaks (4.10, 8.38, 117.91 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H ASP 53 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLU 110 - H ASP 18 far 0 74 0 - 6.9-23.2 Violated in 0 structures by 0.00 A. Peak 6671 from nnoeabs.peaks (2.48, 8.38, 117.91 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.81: * HB2 ASP 53 + H ASP 53 OK 81 100 85 95 2.3-3.4 1.8/6672=70, 1603=65...(4) HB3 ASN 20 - H ASP 18 far 0 62 0 - 4.6-6.6 HG3 GLN 49 - H ASP 53 far 0 79 0 - 4.7-5.0 Violated in 4 structures by 0.03 A. Peak 6672 from nnoeabs.peaks (2.56, 8.38, 117.91 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.94: * HB3 ASP 53 + H ASP 53 OK 94 100 100 94 2.1-2.9 1.8/6671=69, 1609=60...(4) HB2 ASP 46 - H ASP 53 far 0 91 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 6673 from nnoeabs.peaks (7.64, 8.38, 117.91 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 54 + H ASP 53 OK 100 100 100 100 2.5-2.7 6680=100, 6682/6671=37...(8) HD21 ASN 20 - H ASP 18 far 0 92 0 - 3.6-9.3 HE21 GLN 19 - H ASP 18 far 0 91 0 - 4.5-6.9 HD21 ASN 108 - H ASP 18 far 0 92 0 - 4.9-19.5 Violated in 0 structures by 0.00 A. Peak 6674 from nnoeabs.peaks (8.44, 8.38, 117.91 ppm; 2.91 A): 0 out of 3 assignments used, quality = 0.00: ! H LEU 55 - H ASP 53 far 0 100 0 - 4.2-4.6 H TRP 48 - H ASP 53 far 0 79 0 - 7.7-8.7 H ALA 22 - H ASP 18 far 0 86 0 - 7.8-8.3 Violated in 20 structures by 1.47 A. Peak 6675 from nnoeabs.peaks (7.64, 7.64, 120.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H LYS 84 + H LYS 84 OK 76 76 - 100 Peak 6676 from nnoeabs.peaks (3.70, 7.64, 120.64 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.84: HA LEU 83 + H LYS 84 OK 84 84 100 100 3.4-3.5 3.6=100 ! HA GLN 50 - H GLU 54 far 0 100 0 - 4.2-4.4 HA LEU 55 - H GLU 54 far 0 99 0 - 5.2-5.4 HB3 PHE 79 - H LYS 84 far 0 59 0 - 7.9-8.3 HB3 SER 38 - H GLU 54 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 6677 from nnoeabs.peaks (3.47, 7.64, 120.64 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 51 + H GLU 54 OK 100 100 100 100 3.4-3.6 1447=99, 1631/6686=57...(9) HB3 TRP 80 - H LYS 84 far 0 88 0 - 6.1-6.8 HA GLN 49 - H GLU 54 far 0 97 0 - 6.2-6.6 HA ARG 66 - H GLU 54 far 0 98 0 - 8.5-9.0 HB2 SER 38 - H GLU 54 far 0 93 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6678 from nnoeabs.peaks (8.09, 7.64, 120.64 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 52 + H GLU 54 OK 100 100 100 100 3.8-4.2 6654=100, 6660/6680=76...(5) H ASN 87 - H LYS 84 far 4 89 5 - 4.3-4.7 Violated in 0 structures by 0.00 A. Peak 6680 from nnoeabs.peaks (8.38, 7.64, 120.64 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.97: * H ASP 53 + H GLU 54 OK 97 100 100 97 2.5-2.7 6673=89, 6671/6682=34...(8) H TRP 48 - H GLU 54 far 0 79 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 6681 from nnoeabs.peaks (4.10, 7.64, 120.64 ppm; 3.62 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H GLU 54 OK 100 100 100 100 3.5-3.5 3.6=100 HA LYS 58 - H GLU 54 far 0 100 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 6682 from nnoeabs.peaks (2.48, 7.64, 120.64 ppm; 3.96 A increased from 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 53 + H GLU 54 OK 100 100 100 100 2.8-4.0 1607=100, 1.8/6683=72 HG3 GLN 81 - H LYS 84 far 0 80 0 - 4.5-6.6 HG3 GLN 86 - H LYS 84 far 0 70 0 - 5.4-5.9 HG3 GLN 49 - H GLU 54 far 0 79 0 - 6.6-7.1 Violated in 2 structures by 0.00 A. Peak 6683 from nnoeabs.peaks (2.56, 7.64, 120.64 ppm; 4.10 A increased from 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 53 + H GLU 54 OK 100 100 100 100 2.7-4.1 1613=97, 1.8/6682=80 HB2 ASP 46 - H GLU 54 far 0 91 0 - 8.8-9.1 Violated in 1 structures by 0.00 A. Peak 6684 from nnoeabs.peaks (4.04, 7.64, 120.64 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + H GLU 54 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6685 from nnoeabs.peaks (1.96, 7.64, 120.64 ppm; 3.57 A increased from 3.01 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 54 + H GLU 54 OK 100 100 100 100 3.4-3.5 1.8/6686=88, 4.0=69...(11) HG13 ILE 90 - H LYS 84 far 0 88 0 - 7.2-9.9 HB3 GLN 89 - H LYS 84 far 0 88 0 - 8.3-11.2 HB3 GLN 19 - H LYS 84 far 0 73 0 - 8.6-11.8 HG3 PRO 43 - H LYS 84 far 0 61 0 - 9.3-10.8 HB3 LEU 70 - H GLU 54 far 0 99 0 - 9.5-10.0 HB VAL 69 - H GLU 54 far 0 96 0 - 9.8-10.1 HB ILE 90 - H LYS 84 far 0 62 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 6686 from nnoeabs.peaks (2.14, 7.64, 120.64 ppm; 2.95 A): 1 out of 2 assignments used, quality = 0.98: * HB3 GLU 54 + H GLU 54 OK 98 100 100 98 2.1-2.2 1632=52, 1.8/6685=49...(11) HG12 ILE 90 - H LYS 84 far 0 87 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 6687 from nnoeabs.peaks (2.35, 7.64, 120.64 ppm; 4.35 A increased from 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 54 + H GLU 54 OK 100 100 100 100 4.0-4.2 1639=98, 1.8/6688=92...(10) HB2 GLN 81 - H LYS 84 far 0 86 0 - 5.0-5.9 HG2 GLU 56 - H GLU 54 far 0 61 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 6688 from nnoeabs.peaks (2.26, 7.64, 120.64 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 54 + H GLU 54 OK 100 100 100 100 2.9-3.3 1646=91, 1637/6686=75...(9) HG2 GLN 89 - H LYS 84 far 0 82 0 - 6.0-11.7 HB2 GLN 86 - H LYS 84 far 0 88 0 - 6.4-6.7 HG3 GLN 89 - H LYS 84 far 0 70 0 - 6.7-11.2 HG2 GLN 86 - H LYS 84 far 0 72 0 - 6.9-7.4 HB3 GLN 49 - H GLU 54 far 0 99 0 - 8.2-8.6 HG2 GLN 49 - H GLU 54 far 0 63 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 6689 from nnoeabs.peaks (8.44, 7.64, 120.64 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.98: * H LEU 55 + H GLU 54 OK 98 100 100 98 2.5-2.8 6696=81, 1638/6686=36...(13) H ASP 82 - H LYS 84 far 0 79 0 - 3.9-4.1 H TRP 48 - H GLU 54 far 0 79 0 - 9.2-9.4 H ASN 78 - H LYS 84 far 0 86 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 6690 from nnoeabs.peaks (8.54, 7.64, 120.64 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H GLU 54 OK 100 100 100 100 3.8-4.0 6713=80, 6715/6689=77...(10) Violated in 0 structures by 0.00 A. Peak 6691 from nnoeabs.peaks (8.44, 8.44, 116.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 55 + H LEU 55 OK 100 100 - 100 H ASN 78 + H ASN 78 OK 97 97 - 100 Peak 6692 from nnoeabs.peaks (3.47, 8.44, 116.32 ppm; 5.35 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 51 + H LEU 55 OK 100 100 100 100 4.1-4.4 6677/6689=92...(9) HB3 TRP 80 + H ASN 78 OK 91 99 100 92 5.0-5.4 2428/3.6=84...(3) HA ARG 66 - H LEU 55 far 0 98 0 - 6.2-6.7 HA GLN 49 - H LEU 55 far 0 97 0 - 7.9-8.2 HA ALA 95 - H ASN 78 far 0 98 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 6693 from nnoeabs.peaks (3.15, 8.44, 116.32 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 52 + H LEU 55 OK 100 100 100 100 3.4-3.9 1501=100, 6711/6715=61...(7) HB3 PHE 99 - H ASN 78 far 0 67 0 - 9.0-9.5 HB3 TRP 42 - H ASN 78 far 0 93 0 - 9.4-9.8 HB2 TRP 42 - H ASN 78 far 0 93 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 6694 from nnoeabs.peaks (8.38, 8.44, 116.32 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.41: H ILE 77 + H ASN 78 OK 41 59 100 69 2.4-2.8 7100=35, 3.9/7109=27...(6) ! H ASP 53 - H LEU 55 far 0 100 0 - 4.2-4.6 H ALA 73 - H ASN 78 far 0 99 0 - 7.7-7.9 H TRP 48 - H ASN 78 far 0 76 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 6695 from nnoeabs.peaks (4.10, 8.44, 116.32 ppm; 4.93 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 53 + H LEU 55 OK 99 100 100 99 4.2-4.9 3.6/6689=89...(4) HA LYS 58 - H LEU 55 far 0 100 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 6696 from nnoeabs.peaks (7.64, 8.44, 116.32 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 54 + H LEU 55 OK 100 100 100 100 2.5-2.8 6689=100, 6686/1638=42...(13) H LYS 84 - H ASN 78 far 0 88 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 6697 from nnoeabs.peaks (4.04, 8.44, 116.32 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 54 + H LEU 55 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 75 + H ASN 78 OK 94 95 100 99 3.3-3.7 2357=88, 2359/4.1=44...(9) Violated in 0 structures by 0.00 A. Peak 6698 from nnoeabs.peaks (1.96, 8.44, 116.32 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 54 + H LEU 55 OK 100 100 100 100 2.8-3.2 1630=99, 1.8/1638=67...(10) HB VAL 69 - H LEU 55 far 0 96 0 - 8.1-8.6 HB3 LEU 70 - H LEU 55 far 0 99 0 - 8.2-9.0 HB2 GLN 72 - H ASN 78 far 0 65 0 - 8.9-9.2 HB3 GLN 27 - H LEU 55 far 0 91 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6699 from nnoeabs.peaks (2.14, 8.44, 116.32 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + H LEU 55 OK 100 100 100 100 2.6-3.0 1638=100, 1.8/6698=84...(9) Violated in 0 structures by 0.00 A. Peak 6702 from nnoeabs.peaks (3.71, 8.44, 116.32 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + H LEU 55 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 50 - H LEU 55 far 0 99 0 - 6.7-7.0 HA GLU 63 - H LEU 55 far 0 70 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 6703 from nnoeabs.peaks (1.60, 8.44, 116.32 ppm; 3.42 A): 1 out of 9 assignments used, quality = 0.99: * HB2 LEU 55 + H LEU 55 OK 99 100 100 99 2.5-2.6 1.8/6704=64, 4.0=63...(12) HG13 ILE 77 - H ASN 78 far 0 72 0 - 4.2-4.3 HB2 ARG 66 - H LEU 55 far 0 96 0 - 4.9-5.5 HD2 LYS 58 - H LEU 55 far 0 95 0 - 6.0-6.4 HG LEU 36 - H LEU 55 far 0 61 0 - 6.1-6.7 HB2 GLN 50 - H LEU 55 far 0 91 0 - 7.4-7.6 HB2 LEU 70 - H LEU 55 far 0 100 0 - 8.6-9.2 HG13 ILE 67 - H LEU 55 far 0 100 0 - 9.7-10.3 QB ALA 62 - H LEU 55 far 0 81 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 6704 from nnoeabs.peaks (0.77, 8.44, 116.32 ppm; 3.69 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 55 + H LEU 55 OK 100 100 100 100 3.6-3.6 1.8/6703=80, 4.0=79...(11) QD2 LEU 36 - H LEU 55 far 0 91 0 - 5.4-5.7 QG2 VAL 69 - H LEU 55 far 0 99 0 - 5.6-6.0 HG2 LYS 52 - H LEU 55 far 0 87 0 - 5.9-6.5 QG2 ILE 23 - H ASN 78 far 0 67 0 - 6.2-6.4 QD1 ILE 23 - H ASN 78 far 0 94 0 - 7.0-7.4 QD1 ILE 23 - H LEU 55 far 0 96 0 - 7.7-8.1 QD1 ILE 67 - H LEU 55 far 0 73 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 6705 from nnoeabs.peaks (1.74, 8.44, 116.32 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 55 + H LEU 55 OK 100 100 100 100 2.2-2.4 2.1/6707=57, 1679=53...(12) HB3 ARG 66 - H LEU 55 far 0 79 0 - 6.0-6.5 HB VAL 25 - H LEU 55 far 0 65 0 - 6.5-7.1 HB3 LEU 36 - H LEU 55 far 0 100 0 - 7.7-8.3 HB ILE 23 - H ASN 78 far 0 72 0 - 9.2-9.5 HG12 ILE 23 - H LEU 55 far 0 88 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 6706 from nnoeabs.peaks (0.43, 8.44, 116.32 ppm; 3.88 A increased from 3.45 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + H LEU 55 OK 100 100 100 100 3.7-3.8 1687=100, 2.1/6705=85...(14) QD1 LEU 70 - H LEU 55 far 0 99 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 6707 from nnoeabs.peaks (0.33, 8.44, 116.32 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + H LEU 55 OK 100 100 100 100 3.0-3.3 1695=81, 2.1/6705=72...(14) QG2 VAL 76 - H ASN 78 far 0 61 0 - 5.1-5.3 QG2 ILE 61 - H LEU 55 far 0 100 0 - 5.3-5.7 QG1 VAL 21 - H ASN 78 far 0 87 0 - 6.0-6.5 HB2 LYS 58 - H LEU 55 far 0 92 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 6708 from nnoeabs.peaks (8.54, 8.44, 116.32 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + H LEU 55 OK 100 100 100 100 2.3-2.7 6715=100, 6690/6689=35...(13) H ILE 67 - H LEU 55 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 6709 from nnoeabs.peaks (6.98, 8.44, 116.32 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + H LEU 55 OK 100 100 100 100 3.9-4.2 6731=100, 6733/6715=85...(10) H LYS 58 - H LEU 55 far 0 73 0 - 5.1-5.3 H ILE 61 - H LEU 55 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 6710 from nnoeabs.peaks (8.54, 8.54, 118.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 56 + H GLU 56 OK 100 100 - 100 H SER 9 + H SER 9 OK 28 28 - 100 Peak 6711 from nnoeabs.peaks (3.15, 8.54, 118.78 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.93: * HA LYS 52 + H GLU 56 OK 93 100 100 93 3.7-4.2 1501/6715=78...(5) HB2 HIS 59 - H GLU 56 far 0 82 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 6712 from nnoeabs.peaks (4.10, 8.54, 118.78 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 53 + H GLU 56 OK 100 100 100 100 3.2-3.8 1599=84, 1710/6723=53...(9) HB THR 8 - H SER 9 far 0 47 0 - 4.3-4.4 HA LYS 58 - H GLU 56 far 0 100 0 - 7.1-7.3 HA VAL 6 - H SER 9 far 0 56 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 6713 from nnoeabs.peaks (7.64, 8.54, 118.78 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + H GLU 56 OK 100 100 100 100 3.8-4.0 6690=100, 6689/6715=85...(10) Violated in 0 structures by 0.00 A. Peak 6715 from nnoeabs.peaks (8.44, 8.54, 118.78 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + H GLU 56 OK 100 100 100 100 2.3-2.7 6708=97, 6689/6690=35...(13) H HIS 7 - H SER 9 far 0 36 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 6716 from nnoeabs.peaks (3.71, 8.54, 118.78 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + H GLU 56 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLN 50 - H GLU 56 far 0 99 0 - 7.7-8.1 HA GLU 63 - H GLU 56 far 0 70 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 6717 from nnoeabs.peaks (1.60, 8.54, 118.78 ppm; 3.71 A): 2 out of 11 assignments used, quality = 0.99: * HB2 LEU 55 + H GLU 56 OK 99 100 100 99 2.6-2.8 6703/6715=59, 4.6=51...(11) HB ILE 28 + H SER 9 OK 48 50 100 95 2.4-2.6 9031/2.9=47, 8691/4.1=39...(8) HB2 ARG 66 - H GLU 56 far 0 96 0 - 4.6-5.2 HD2 LYS 58 - H GLU 56 far 0 95 0 - 6.8-7.1 QB ALA 62 - H SER 9 far 0 39 0 - 7.7-8.2 HG LEU 36 - H GLU 56 far 0 61 0 - 8.0-8.3 HG13 ILE 67 - H GLU 56 far 0 100 0 - 8.8-9.4 HB2 LEU 70 - H GLU 56 far 0 100 0 - 9.0-9.6 HB2 GLN 50 - H GLU 56 far 0 91 0 - 9.0-9.4 HB ILE 11 - H SER 9 far 0 40 0 - 9.2-9.4 QB ALA 62 - H GLU 56 far 0 81 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6718 from nnoeabs.peaks (0.77, 8.54, 118.78 ppm; 3.86 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 55 + H GLU 56 OK 99 100 100 99 3.7-3.9 6704/6715=59, 4.6=58...(12) QG2 ILE 28 + H SER 9 OK 47 52 100 91 3.5-3.7 759=39, 2.1/751=33...(7) HG2 LYS 52 - H GLU 56 far 0 87 0 - 6.0-6.8 QG1 VAL 29 - H SER 9 far 0 49 0 - 6.1-6.4 QD1 ILE 11 - H SER 9 far 0 56 0 - 6.5-6.7 QG2 VAL 69 - H GLU 56 far 0 99 0 - 6.6-7.1 QD2 LEU 36 - H GLU 56 far 0 91 0 - 6.8-7.0 QD1 ILE 67 - H GLU 56 far 0 73 0 - 7.4-7.9 QD2 LEU 36 - H SER 9 far 0 46 0 - 7.5-7.8 QD1 ILE 23 - H GLU 56 far 0 96 0 - 9.4-9.8 QG2 VAL 69 - H SER 9 far 0 54 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 6719 from nnoeabs.peaks (1.74, 8.54, 118.78 ppm; 4.33 A increased from 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 55 + H GLU 56 OK 100 100 100 100 4.1-4.3 6705/6715=80...(8) HB3 ARG 66 - H GLU 56 far 0 79 0 - 5.4-6.1 HB VAL 25 - H GLU 56 far 0 65 0 - 9.0-9.3 HB3 LEU 36 - H GLU 56 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6720 from nnoeabs.peaks (0.43, 8.54, 118.78 ppm; 4.91 A increased from 4.14 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + H GLU 56 OK 100 100 100 100 4.6-4.7 4.7=100 QD1 LEU 70 - H GLU 56 far 15 99 15 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 6721 from nnoeabs.peaks (0.33, 8.54, 118.78 ppm; 4.68 A increased from 4.40 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 55 + H GLU 56 OK 100 100 100 100 4.5-4.6 4.7=98, 1696/3.6=84...(10) QG2 ILE 61 - H GLU 56 far 15 100 15 - 4.7-5.1 HB2 LYS 58 - H GLU 56 far 0 92 0 - 7.2-7.4 QG2 ILE 61 - H SER 9 far 0 55 0 - 9.5-9.8 QD2 LEU 55 - H SER 9 far 0 56 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6722 from nnoeabs.peaks (3.54, 8.54, 118.78 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + H GLU 56 OK 100 100 100 100 2.8-2.8 3.0=100 HA ILE 67 - H GLU 56 far 0 94 0 - 8.8-9.4 HA TRP 48 - H GLU 56 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6723 from nnoeabs.peaks (1.91, 8.54, 118.78 ppm; 2.87 A): 1 out of 3 assignments used, quality = 0.97: * HB2 GLU 56 + H GLU 56 OK 97 100 100 97 2.2-2.4 1711=49, 1.8/6724=45...(10) HG3 GLU 56 - H GLU 56 far 10 96 10 - 2.8-3.3 HB3 LEU 70 - H GLU 56 far 0 68 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 6724 from nnoeabs.peaks (1.83, 8.54, 118.78 ppm; 3.62 A increased from 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + H GLU 56 OK 100 100 100 100 3.5-3.6 1.8/6723=91, 1719=91...(9) HB VAL 29 - H SER 9 far 0 48 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 6725 from nnoeabs.peaks (2.38, 8.54, 118.78 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + H GLU 56 OK 100 100 100 100 2.6-3.2 1726=82, 1.8/1733=62...(11) HG2 GLU 54 - H GLU 56 far 0 61 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 6726 from nnoeabs.peaks (1.90, 8.54, 118.78 ppm; 2.87 A): 1 out of 2 assignments used, quality = 0.93: HB2 GLU 56 + H GLU 56 OK 93 96 100 96 2.2-2.4 1711=47, 1.8/6724=45...(10) ! HG3 GLU 56 - H GLU 56 far 10 100 10 - 2.8-3.3 Violated in 0 structures by 0.00 A. Peak 6727 from nnoeabs.peaks (6.98, 8.54, 118.78 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + H GLU 56 OK 100 100 100 100 2.6-2.7 6733=100, 6738/6726=45...(14) HD2 HIS 7 - H SER 9 far 0 45 0 - 3.4-9.0 H LYS 58 - H GLU 56 far 0 73 0 - 4.2-4.5 H ILE 61 - H GLU 56 far 0 100 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 6728 from nnoeabs.peaks (6.98, 6.98, 118.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 57 + H ALA 57 OK 100 100 - 100 Peak 6729 from nnoeabs.peaks (4.10, 6.98, 118.03 ppm; 4.71 A increased from 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + H ALA 57 OK 100 100 100 100 3.8-4.7 6712/6733=79, 9447=76...(9) HA LYS 58 - H ALA 57 far 0 100 0 - 5.2-5.3 Violated in 0 structures by 0.00 A. Peak 6730 from nnoeabs.peaks (4.04, 6.98, 118.03 ppm; 4.20 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + H ALA 57 OK 100 100 100 100 3.6-4.0 1621=100, 1744/6740=87...(7) Violated in 0 structures by 0.00 A. Peak 6731 from nnoeabs.peaks (8.44, 6.98, 118.03 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + H ALA 57 OK 100 100 100 100 3.9-4.2 6709=80, 6715/6733=78...(10) Violated in 0 structures by 0.00 A. Peak 6732 from nnoeabs.peaks (3.71, 6.98, 118.03 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 55 + H ALA 57 OK 100 100 100 100 3.8-4.1 3.6/6733=76, 3.0/6731=68...(12) HA GLN 50 - H ALA 57 far 0 99 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6733 from nnoeabs.peaks (8.54, 6.98, 118.03 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + H ALA 57 OK 100 100 100 100 2.6-2.7 6727=98, 6726/6738=45...(14) Violated in 0 structures by 0.00 A. Peak 6734 from nnoeabs.peaks (3.54, 6.98, 118.03 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + H ALA 57 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6735 from nnoeabs.peaks (1.91, 6.98, 118.03 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.98: * HB2 GLU 56 + H ALA 57 OK 98 100 100 98 2.8-3.1 6723/6733=61...(8) HG3 GLU 56 - H ALA 57 far 0 96 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 6736 from nnoeabs.peaks (1.83, 6.98, 118.03 ppm; 3.95 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + H ALA 57 OK 100 100 100 100 3.5-3.7 1.8/6735=87, 1725=85...(8) Violated in 0 structures by 0.00 A. Peak 6737 from nnoeabs.peaks (2.38, 6.98, 118.03 ppm; 5.14 A increased from 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + H ALA 57 OK 100 100 100 100 4.7-5.0 1732=100, 6725/6733=94...(9) HG2 GLU 54 - H ALA 57 far 0 61 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 6738 from nnoeabs.peaks (1.90, 6.98, 118.03 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HB2 GLU 56 + H ALA 57 OK 95 96 100 98 2.8-3.1 6726/6733=61...(8) ! HG3 GLU 56 - H ALA 57 far 0 100 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 6739 from nnoeabs.peaks (4.17, 6.98, 118.03 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + H ALA 57 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6740 from nnoeabs.peaks (1.44, 6.98, 118.03 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 57 + H ALA 57 OK 100 100 100 100 2.0-2.1 1745=99, 1744/1621=19...(13) HG3 LYS 58 - H ALA 57 far 0 85 0 - 6.2-6.4 HG LEU 70 - H ALA 57 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6741 from nnoeabs.peaks (7.01, 6.98, 118.03 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H ALA 57 + H ALA 57 OK 73 73 - 100 Reference assignment not found: H LYS 58 - H ALA 57 Peak 6742 from nnoeabs.peaks (7.01, 7.01, 118.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 58 + H LYS 58 OK 100 100 - 100 Peak 6743 from nnoeabs.peaks (6.98, 7.01, 118.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: H LYS 58 + H LYS 58 OK 73 73 - 100 Reference assignment not found: H ALA 57 - H LYS 58 Peak 6744 from nnoeabs.peaks (4.17, 7.01, 118.78 ppm; 3.61 A increased from 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 57 + H LYS 58 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 62 - H LYS 58 far 0 93 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 6745 from nnoeabs.peaks (1.44, 7.01, 118.78 ppm; 2.86 A): 1 out of 3 assignments used, quality = 0.85: * QB ALA 57 + H LYS 58 OK 85 100 100 85 2.6-2.9 1748=55, 9543/6749=35...(6) HG3 LYS 58 - H LYS 58 far 0 85 0 - 3.9-4.0 HB2 LEU 36 - H LYS 58 far 0 95 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6746 from nnoeabs.peaks (4.11, 7.01, 118.78 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 58 + H LYS 58 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASP 53 - H LYS 58 far 0 100 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 6747 from nnoeabs.peaks (0.35, 7.01, 118.78 ppm; 3.75 A increased from 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + H LYS 58 OK 100 100 100 100 3.6-3.6 3.7=100 QD2 LEU 55 - H LYS 58 far 0 92 0 - 4.7-5.1 QG2 ILE 61 - H LYS 58 far 0 98 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 6748 from nnoeabs.peaks (1.55, 7.01, 118.78 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.98: * HB3 LYS 58 + H LYS 58 OK 98 100 100 98 2.4-2.5 3.7=61, 3.0/6749=47...(13) HG LEU 36 - H LYS 58 far 0 98 0 - 6.8-7.2 HB2 ARG 66 - H LYS 58 far 0 65 0 - 7.2-7.7 QB ALA 62 - H LYS 58 far 0 88 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 6749 from nnoeabs.peaks (1.28, 7.01, 118.78 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + H LYS 58 OK 100 100 100 100 2.5-2.7 1782=66, 3.0/6748=53...(19) HB ILE 61 - H LYS 58 far 0 99 0 - 4.2-4.4 HG2 ARG 66 - H LYS 58 far 0 99 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6750 from nnoeabs.peaks (1.47, 7.01, 118.78 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.70: QB ALA 57 + H LYS 58 OK 70 85 100 82 2.6-2.9 3.7=50, 9543/6749=32...(6) ! HG3 LYS 58 - H LYS 58 far 0 100 0 - 3.9-4.0 HB2 LEU 36 - H LYS 58 far 0 99 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6751 from nnoeabs.peaks (1.62, 7.01, 118.78 ppm; 4.54 A increased from 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + H LYS 58 OK 100 100 100 100 4.1-4.4 1804=97, 1.8/6752=93...(16) HB2 LEU 55 - H LYS 58 far 0 95 0 - 5.3-5.6 HB2 ARG 66 - H LYS 58 far 0 73 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 6752 from nnoeabs.peaks (1.36, 7.01, 118.78 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 58 + H LYS 58 OK 100 100 100 100 2.7-3.1 1815=72, 3.0/6749=68...(17) HB3 LYS 52 - H LYS 58 far 0 70 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 6753 from nnoeabs.peaks (2.86, 7.01, 118.78 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + H LYS 58 OK 100 100 100 100 3.7-5.0 1830/6749=88...(14) Violated in 0 structures by 0.00 A. Peak 6773 from nnoeabs.peaks (6.88, 6.88, 115.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H TRP 60 + H TRP 60 OK 100 100 - 100 H ASP 65 + H ASP 65 OK 75 75 - 100 Peak 6775 from nnoeabs.peaks (4.21, 6.88, 115.11 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 59 + H TRP 60 OK 100 100 100 100 3.4-3.4 3.6=100 HA ALA 62 - H ASP 65 far 0 60 0 - 4.5-4.6 HA ALA 62 - H TRP 60 far 0 88 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 6776 from nnoeabs.peaks (3.18, 6.88, 115.11 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.99: * HB2 HIS 59 + H TRP 60 OK 93 100 100 93 3.1-4.2 4.6=82, 1.8/1868=39...(4) HB3 HIS 59 + H TRP 60 OK 92 100 100 92 3.0-4.1 4.6=82, 1.8/1861=39...(4) Violated in 0 structures by 0.00 A. Peak 6777 from nnoeabs.peaks (3.18, 6.88, 115.11 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.99: HB2 HIS 59 + H TRP 60 OK 93 100 100 93 3.1-4.2 4.6=82, 1.8/1868=39...(4) * HB3 HIS 59 + H TRP 60 OK 92 100 100 92 3.0-4.1 4.6=82, 1.8/1861=39...(4) Violated in 0 structures by 0.00 A. Peak 6780 from nnoeabs.peaks (4.51, 6.88, 115.11 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 60 + H TRP 60 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASP 65 + H ASP 65 OK 40 40 100 100 2.8-2.9 3.0=100 HA ASN 68 - H ASP 65 far 0 75 0 - 7.0-7.1 HA TRP 60 - H ASP 65 far 0 75 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6781 from nnoeabs.peaks (2.97, 6.88, 115.11 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TRP 60 + H TRP 60 OK 100 100 100 100 2.6-2.7 1871/3.0=75, 4.0=73...(7) HB3 ASN 68 - H ASP 65 far 0 42 0 - 5.0-5.0 HB2 ASN 68 - H ASP 65 far 0 42 0 - 5.7-5.8 HE3 LYS 58 - H TRP 60 far 0 65 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 6782 from nnoeabs.peaks (3.58, 6.88, 115.11 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 60 + H TRP 60 OK 100 100 100 100 3.6-3.6 4.0=87, 1.8/6781=80...(9) HA ILE 67 - H ASP 65 far 0 69 0 - 6.5-6.6 HA GLU 56 - H TRP 60 far 0 73 0 - 7.7-8.0 HA GLU 56 - H ASP 65 far 0 48 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 6783 from nnoeabs.peaks (7.19, 6.88, 115.11 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.97: * HD1 TRP 60 + H TRP 60 OK 97 100 100 97 2.1-2.1 9579=71, 6794/6790=37...(8) HZ3 TRP 60 - H TRP 60 far 0 84 0 - 7.1-7.2 HE21 GLN 27 - H TRP 60 far 0 92 0 - 9.3-9.6 HZ3 TRP 60 - H ASP 65 far 0 56 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6784 from nnoeabs.peaks (7.30, 6.88, 115.11 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: ! HE3 TRP 60 - H TRP 60 far 0 100 0 - 5.2-5.3 HZ PHE 10 - H ASP 65 far 0 63 0 - 6.7-7.6 HZ PHE 10 - H TRP 60 far 0 92 0 - 6.7-7.2 HE3 TRP 60 - H ASP 65 far 0 75 0 - 9.5-9.9 Violated in 20 structures by 1.50 A. Peak 6788 from nnoeabs.peaks (6.97, 6.88, 115.11 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 61 + H TRP 60 OK 100 100 100 100 2.5-2.5 6790=100, 6794/6783=34...(11) H LYS 58 - H TRP 60 far 0 61 0 - 5.6-5.7 H ALA 57 - H TRP 60 far 0 100 0 - 8.0-8.2 H ILE 61 - H ASP 65 far 0 75 0 - 8.4-8.7 HD2 HIS 7 - H ASP 65 far 0 67 0 - 8.6-14.7 HE21 GLN 72 - H ASP 65 far 0 68 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 6789 from nnoeabs.peaks (6.97, 6.97, 123.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 61 + H ILE 61 OK 100 100 - 100 Peak 6790 from nnoeabs.peaks (6.88, 6.97, 123.95 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 60 + H ILE 61 OK 100 100 100 100 2.5-2.5 6788=93, 8413/6801=36...(12) H ASP 65 - H ILE 61 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 6792 from nnoeabs.peaks (2.97, 6.97, 123.95 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + H ILE 61 OK 100 100 100 100 4.3-4.4 4.3=100 HE3 LYS 58 - H ILE 61 far 0 65 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 6793 from nnoeabs.peaks (3.58, 6.97, 123.95 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + H ILE 61 OK 100 100 100 100 4.3-4.4 4.3=100 HA GLU 56 - H ILE 61 far 0 73 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 6794 from nnoeabs.peaks (7.19, 6.97, 123.95 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + H ILE 61 OK 100 100 100 100 4.0-4.1 6783/6790=73, 9578=58...(10) HZ3 TRP 60 - H ILE 61 far 0 84 0 - 6.7-6.7 HE21 GLN 27 - H ILE 61 far 0 92 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6795 from nnoeabs.peaks (7.30, 6.97, 123.95 ppm; 5.32 A increased from 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + H ILE 61 OK 100 100 100 100 5.1-5.1 1874/3.6=74, 1894/4.3=72...(9) HZ PHE 10 - H ILE 61 far 9 92 10 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 6799 from nnoeabs.peaks (3.90, 6.97, 123.95 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 61 + H ILE 61 OK 100 100 100 100 2.9-2.9 2.9=100 HB3 SER 4 - H ILE 61 far 0 71 0 - 9.2-21.0 Violated in 0 structures by 0.00 A. Peak 6800 from nnoeabs.peaks (1.27, 6.97, 123.95 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.97: * HB ILE 61 + H ILE 61 OK 97 100 100 97 2.2-2.2 1907=63, 2.1/1915=42...(12) HG2 LYS 58 - H ILE 61 far 0 99 0 - 5.9-5.9 HG2 ARG 66 - H ILE 61 far 0 94 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 6801 from nnoeabs.peaks (0.34, 6.97, 123.95 ppm; 3.37 A increased from 3.17 A): 1 out of 3 assignments used, quality = 0.92: HB2 LYS 58 + H ILE 61 OK 92 98 100 95 3.2-3.2 1942/6804=64...(8) ! QG2 ILE 61 - H ILE 61 far 0 100 0 - 3.5-3.5 QD2 LEU 55 - H ILE 61 far 0 100 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 6802 from nnoeabs.peaks (0.04, 6.97, 123.95 ppm; 3.05 A): 0 out of 2 assignments used, quality = 0.00: ! HG12 ILE 61 - H ILE 61 far 0 100 0 - 4.1-4.1 HG13 ILE 61 - H ILE 61 far 0 100 0 - 4.3-4.3 Violated in 20 structures by 0.67 A. Peak 6803 from nnoeabs.peaks (0.03, 6.97, 123.95 ppm; 3.05 A): 0 out of 2 assignments used, quality = 0.00: HG12 ILE 61 - H ILE 61 far 0 100 0 - 4.1-4.1 ! HG13 ILE 61 - H ILE 61 far 0 100 0 - 4.3-4.3 Violated in 20 structures by 0.67 A. Peak 6804 from nnoeabs.peaks (0.10, 6.97, 123.95 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.99: * QD1 ILE 61 + H ILE 61 OK 99 100 100 99 2.4-2.4 1939=62, 1941/6800=48...(15) Violated in 0 structures by 0.00 A. Peak 6805 from nnoeabs.peaks (9.34, 6.97, 123.95 ppm; 4.61 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H ILE 61 OK 100 100 100 100 4.5-4.6 4.6=99, 6808/2.9=95...(10) Violated in 0 structures by 0.00 A. Peak 6806 from nnoeabs.peaks (9.34, 9.34, 132.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H ALA 62 OK 100 100 - 100 Peak 6807 from nnoeabs.peaks (6.97, 9.34, 132.16 ppm; 4.79 A increased from 4.26 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 61 + H ALA 62 OK 100 100 100 100 4.5-4.6 4.6=100 HD2 HIS 7 - H ALA 62 far 0 96 0 - 7.4-13.0 H LYS 58 - H ALA 62 far 0 61 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 6808 from nnoeabs.peaks (3.90, 9.34, 132.16 ppm; 2.69 A): 1 out of 2 assignments used, quality = 0.98: * HA ILE 61 + H ALA 62 OK 98 100 100 98 2.2-2.2 1906=80, 1902/6810=35...(12) HB3 SER 4 - H ALA 62 far 0 71 0 - 7.5-19.7 Violated in 0 structures by 0.00 A. Peak 6809 from nnoeabs.peaks (1.27, 9.34, 132.16 ppm; 4.42 A increased from 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 61 + H ALA 62 OK 100 100 100 100 4.3-4.4 4.4=100 HG2 ARG 66 - H ALA 62 far 0 94 0 - 7.4-8.0 HG2 LYS 58 - H ALA 62 far 0 99 0 - 9.1-9.2 HG12 ILE 67 - H ALA 62 far 0 85 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 6810 from nnoeabs.peaks (0.34, 9.34, 132.16 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + H ALA 62 OK 100 100 100 100 2.4-2.6 1922=83, 1902/6808=53...(17) QD2 LEU 55 - H ALA 62 far 0 100 0 - 5.9-6.5 HB2 LYS 58 - H ALA 62 far 0 98 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 6811 from nnoeabs.peaks (0.04, 9.34, 132.16 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 61 + H ALA 62 OK 99 100 100 99 3.5-3.7 1903/6808=69...(10) ! HG12 ILE 61 - H ALA 62 far 0 100 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 6812 from nnoeabs.peaks (0.03, 9.34, 132.16 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * HG13 ILE 61 + H ALA 62 OK 99 100 100 99 3.5-3.7 1904/6808=69...(10) HG12 ILE 61 - H ALA 62 far 0 100 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 6813 from nnoeabs.peaks (0.10, 9.34, 132.16 ppm; 4.14 A increased from 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + H ALA 62 OK 100 100 100 100 3.9-3.9 2.1/6811=80...(12) Violated in 0 structures by 0.00 A. Peak 6814 from nnoeabs.peaks (4.19, 9.34, 132.16 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 62 + H ALA 62 OK 100 100 100 100 2.9-2.9 3.0=100 HA HIS 59 - H ALA 62 far 0 88 0 - 7.5-7.6 HB THR 5 - H ALA 62 far 0 100 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 6815 from nnoeabs.peaks (1.58, 9.34, 132.16 ppm; 2.60 A): 1 out of 6 assignments used, quality = 0.98: * QB ALA 62 + H ALA 62 OK 98 100 100 98 2.1-2.2 1951=93, 8368/6808=25...(10) HB2 ARG 66 - H ALA 62 far 0 98 0 - 6.4-6.9 HB3 LYS 58 - H ALA 62 far 0 88 0 - 6.4-6.6 HB2 LEU 55 - H ALA 62 far 0 81 0 - 7.6-8.2 HG13 ILE 67 - H ALA 62 far 0 90 0 - 8.0-8.2 HG LEU 36 - H ALA 62 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 6816 from nnoeabs.peaks (8.80, 9.34, 132.16 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + H ALA 62 OK 100 100 100 100 4.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 6817 from nnoeabs.peaks (8.80, 8.80, 123.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + H GLU 63 OK 100 100 - 100 Peak 6818 from nnoeabs.peaks (9.34, 8.80, 123.94 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + H GLU 63 OK 100 100 100 100 4.6-4.6 4.6=100 Violated in 2 structures by 0.00 A. Peak 6819 from nnoeabs.peaks (4.19, 8.80, 123.94 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.97: * HA ALA 62 + H GLU 63 OK 97 100 100 97 2.3-2.4 1950=81, 2.1/6820=55...(7) HA HIS 59 - H GLU 63 far 0 88 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 6820 from nnoeabs.peaks (1.58, 8.80, 123.94 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 62 + H GLU 63 OK 100 100 100 100 2.5-2.8 1954=91, 2.1/6819=66...(11) HG13 ILE 67 - H GLU 63 far 0 90 0 - 5.9-6.0 HB2 ARG 66 - H GLU 63 far 0 98 0 - 7.4-7.6 HB2 LEU 55 - H GLU 63 far 0 81 0 - 9.3-9.9 HB3 LYS 58 - H GLU 63 far 0 88 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 6821 from nnoeabs.peaks (3.67, 8.80, 123.94 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 63 + H GLU 63 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 6822 from nnoeabs.peaks (2.10, 8.80, 123.94 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.98: * HB2 GLU 63 + H GLU 63 OK 98 100 100 98 2.5-2.7 1.8/6823=69, 4.0=52...(11) Violated in 0 structures by 0.00 A. Peak 6823 from nnoeabs.peaks (1.94, 8.80, 123.94 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLU 63 + H GLU 63 OK 99 100 100 99 2.4-2.5 1.8/6822=72...(12) Violated in 0 structures by 0.00 A. Peak 6826 from nnoeabs.peaks (8.85, 8.80, 123.94 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H GLU 63 OK 100 100 100 100 2.9-3.0 6829=100, 6832/6823=47...(10) Violated in 0 structures by 0.00 A. Peak 6828 from nnoeabs.peaks (8.85, 8.85, 117.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ALA 64 OK 100 100 - 100 Peak 6829 from nnoeabs.peaks (8.80, 8.85, 117.44 ppm; 3.01 A increased from 2.83 A): 1 out of 1 assignment used, quality = 0.99: * H GLU 63 + H ALA 64 OK 99 100 100 99 2.9-3.0 6826=86, 6823/6832=42...(10) Violated in 0 structures by 0.00 A. Peak 6830 from nnoeabs.peaks (3.67, 8.85, 117.44 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 63 + H ALA 64 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6831 from nnoeabs.peaks (2.10, 8.85, 117.44 ppm; 3.68 A increased from 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 63 + H ALA 64 OK 100 100 100 100 3.6-3.7 1971=93, 1.8/6832=89...(15) Violated in 1 structures by 0.00 A. Peak 6832 from nnoeabs.peaks (1.94, 8.85, 117.44 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 63 + H ALA 64 OK 99 100 100 99 2.1-2.2 1978=51, 1.8/6831=50...(14) HB3 LEU 70 - H ALA 64 far 0 100 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 6833 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + H ALA 64 OK 100 100 100 100 2.9-3.2 1985=84, 1982/6832=58...(13) HG3 GLU 63 - H ALA 64 far 0 100 0 - 4.1-4.4 Violated in 2 structures by 0.00 A. Peak 6834 from nnoeabs.peaks (2.17, 8.85, 117.44 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + H ALA 64 OK 100 100 100 100 2.9-3.2 1992=84, 1989/6832=58...(13) ! HG3 GLU 63 - H ALA 64 far 0 100 0 - 4.1-4.4 Violated in 2 structures by 0.00 A. Peak 6835 from nnoeabs.peaks (3.99, 8.85, 117.44 ppm; 2.80 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 64 + H ALA 64 OK 99 100 100 99 2.8-2.8 3.0=86, 2.1/6836=69...(11) Violated in 0 structures by 0.00 A. Peak 6836 from nnoeabs.peaks (1.38, 8.85, 117.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: * QB ALA 64 + H ALA 64 OK 98 100 100 98 2.0-2.2 1999=81, 2.1/6835=43...(13) QB ALA 3 - H ALA 64 far 0 99 0 - 6.2-20.5 Violated in 0 structures by 0.00 A. Peak 6837 from nnoeabs.peaks (6.88, 8.85, 117.44 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + H ALA 64 OK 100 100 100 100 2.7-2.7 6842=96, 6844/6836=56...(11) Violated in 0 structures by 0.00 A. Peak 6838 from nnoeabs.peaks (7.83, 8.85, 117.44 ppm; 4.92 A increased from 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ALA 64 OK 100 100 100 100 4.6-4.7 6852=100, 6848/6837=97...(10) Violated in 0 structures by 0.00 A. Peak 6839 from nnoeabs.peaks (6.88, 6.88, 115.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASP 65 + H ASP 65 OK 100 100 - 100 H TRP 60 + H TRP 60 OK 75 75 - 100 Peak 6840 from nnoeabs.peaks (8.80, 6.88, 115.50 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 63 + H ASP 65 OK 100 100 100 100 3.7-3.8 6820/8412=85...(7) H GLU 63 - H TRP 60 far 0 75 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6841 from nnoeabs.peaks (3.67, 6.88, 115.50 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 63 + H ASP 65 OK 100 100 100 100 4.0-4.0 3.6/6837=87, 9668=84...(10) HA LEU 55 - H TRP 60 far 0 45 0 - 7.4-7.7 HB3 SER 9 - H ASP 65 far 0 85 0 - 9.6-11.3 HA LEU 55 - H ASP 65 far 0 70 0 - 9.6-10.0 HA GLU 63 - H TRP 60 far 0 75 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 6842 from nnoeabs.peaks (8.85, 6.88, 115.50 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ASP 65 OK 100 100 100 100 2.7-2.7 6837=100, 6836/6844=57...(10) Violated in 0 structures by 0.00 A. Peak 6843 from nnoeabs.peaks (3.99, 6.88, 115.50 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ASP 65 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6844 from nnoeabs.peaks (1.38, 6.88, 115.50 ppm; 2.99 A increased from 2.82 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 64 + H ASP 65 OK 99 100 100 99 2.9-3.0 2002=87, 6836/6837=57...(9) HD3 LYS 58 - H TRP 60 far 0 69 0 - 6.2-6.3 QB ALA 3 - H ASP 65 far 0 99 0 - 7.7-20.2 Violated in 0 structures by 0.00 A. Peak 6845 from nnoeabs.peaks (4.55, 6.88, 115.50 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 65 + H ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 HA TRP 60 + H TRP 60 OK 40 40 100 100 2.9-2.9 3.0=100 HA ASN 68 - H ASP 65 far 0 61 0 - 7.0-7.1 HA TRP 60 - H ASP 65 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6846 from nnoeabs.peaks (2.46, 6.88, 115.50 ppm; 3.60 A increased from 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 65 + H ASP 65 OK 100 100 100 100 2.9-3.6 2011=99, 1.8/6847=87...(6) HB2 ASP 65 - H TRP 60 far 0 75 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6847 from nnoeabs.peaks (2.65, 6.88, 115.50 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.97: * HB3 ASP 65 + H ASP 65 OK 97 100 100 97 2.2-2.4 1.8/6846=52, 2016=51...(10) HB3 PHE 10 - H ASP 65 far 0 100 0 - 8.2-8.4 HB3 ASP 65 - H TRP 60 far 0 75 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 6848 from nnoeabs.peaks (7.83, 6.88, 115.50 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 66 + H ASP 65 OK 99 100 100 99 2.6-2.7 6854=87, 6857/6847=32...(10) Violated in 0 structures by 0.00 A. Peak 6849 from nnoeabs.peaks (8.54, 6.88, 115.50 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + H ASP 65 OK 100 100 100 100 3.7-3.8 6870=81, 6865/6848=77...(7) H GLU 56 - H TRP 60 far 0 74 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 6850 from nnoeabs.peaks (7.83, 7.83, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 6851 from nnoeabs.peaks (3.67, 7.83, 120.22 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 63 + H ARG 66 OK 100 100 100 100 3.6-3.7 1962=95, 2042/6860=51...(17) HA LEU 55 - H ARG 66 far 0 70 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 6852 from nnoeabs.peaks (8.85, 7.83, 120.22 ppm; 4.81 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + H ARG 66 OK 100 100 100 100 4.6-4.7 6837/6848=96, 6838=93...(10) Violated in 0 structures by 0.00 A. Peak 6853 from nnoeabs.peaks (3.99, 7.83, 120.22 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ARG 66 OK 100 100 100 100 4.6-4.7 3.6/6848=92...(10) Violated in 0 structures by 0.00 A. Peak 6854 from nnoeabs.peaks (6.88, 7.83, 120.22 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + H ARG 66 OK 100 100 100 100 2.6-2.7 6848=100, 6847/6857=36...(10) Violated in 0 structures by 0.00 A. Peak 6855 from nnoeabs.peaks (4.55, 7.83, 120.22 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 65 + H ARG 66 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASN 68 - H ARG 66 far 0 61 0 - 6.8-6.9 HA TRP 60 - H ARG 66 far 0 63 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 6856 from nnoeabs.peaks (2.46, 7.83, 120.22 ppm; 4.01 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 65 + H ARG 66 OK 100 100 100 100 3.0-3.9 2015=95, 1.8/6857=87...(5) Violated in 0 structures by 0.00 A. Peak 6857 from nnoeabs.peaks (2.65, 7.83, 120.22 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASP 65 + H ARG 66 OK 99 100 100 99 2.4-2.7 6847/6848=67...(9) HB3 PHE 10 - H ARG 66 far 0 100 0 - 7.2-7.5 HG3 GLN 72 - H ARG 66 far 0 93 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 6858 from nnoeabs.peaks (3.46, 7.83, 120.22 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + H ARG 66 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6859 from nnoeabs.peaks (1.59, 7.83, 120.22 ppm; 3.65 A increased from 3.08 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 66 + H ARG 66 OK 100 100 100 100 3.6-3.6 2033=89, 1.8/6860=83...(9) QB ALA 62 - H ARG 66 far 0 98 0 - 3.9-4.2 HG13 ILE 67 - H ARG 66 far 0 99 0 - 4.1-4.1 HB2 LEU 55 - H ARG 66 far 0 96 0 - 5.6-6.3 HB3 LYS 58 - H ARG 66 far 0 65 0 - 8.1-8.3 HB2 LEU 70 - H ARG 66 far 0 95 0 - 8.1-8.5 HD2 LYS 58 - H ARG 66 far 0 73 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 6860 from nnoeabs.peaks (1.71, 7.83, 120.22 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ARG 66 + H ARG 66 OK 99 100 100 99 2.3-2.4 2043=65, 1.8/6859=59...(11) HG LEU 55 - H ARG 66 far 0 79 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 6861 from nnoeabs.peaks (1.29, 7.83, 120.22 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 66 + H ARG 66 OK 100 100 100 100 3.5-4.0 2.9/6860=72, 2052=69...(9) HB ILE 61 - H ARG 66 far 0 94 0 - 6.0-6.2 Violated in 3 structures by 0.01 A. Peak 6862 from nnoeabs.peaks (1.13, 7.83, 120.22 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 66 + H ARG 66 OK 100 100 100 100 2.5-2.7 1.8/6861=85, 2.9/6860=81...(9) HG LEU 51 - H ARG 66 far 0 91 0 - 8.3-8.6 QD1 LEU 36 - H ARG 66 far 0 94 0 - 8.7-8.9 QG2 THR 5 - H ARG 66 far 0 100 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 6865 from nnoeabs.peaks (8.54, 7.83, 120.22 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + H ARG 66 OK 100 100 100 100 2.5-2.5 6872=87, 6849/6848=41...(19) H GLU 56 - H ARG 66 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 6867 from nnoeabs.peaks (8.54, 8.54, 117.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + H ILE 67 OK 100 100 - 100 H ASP 46 + H ASP 46 OK 60 60 - 100 Peak 6868 from nnoeabs.peaks (3.67, 8.54, 117.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 63 + H ILE 67 OK 100 100 100 100 4.0-4.2 10457=98, 1963/6874=85...(15) HA GLN 50 - H ASP 46 far 0 61 0 - 6.7-6.9 HA LEU 55 - H ILE 67 far 0 70 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 6869 from nnoeabs.peaks (3.99, 8.54, 117.57 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ILE 67 OK 100 100 100 100 3.4-3.5 1997=100, 1998/6881=73...(12) Violated in 0 structures by 0.00 A. Peak 6870 from nnoeabs.peaks (6.88, 8.54, 117.57 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + H ILE 67 OK 100 100 100 100 3.7-3.8 6849=100, 6848/6865=84...(7) QD PHE 41 - H ASP 46 far 0 68 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6871 from nnoeabs.peaks (4.55, 8.54, 117.57 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.46: HA ALA 45 + H ASP 46 OK 46 46 100 100 2.2-2.2 3.6=100 ! HA ASP 65 - H ILE 67 far 0 100 0 - 4.4-4.4 HA ASN 68 - H ILE 67 far 0 61 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 6872 from nnoeabs.peaks (7.83, 8.54, 117.57 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 66 + H ILE 67 OK 100 100 100 100 2.5-2.5 6865=100, 6848/6849=45...(19) H ALA 47 - H ASP 46 far 0 60 0 - 4.2-4.3 HE22 GLN 49 - H ASP 46 far 0 79 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 6873 from nnoeabs.peaks (3.46, 8.54, 117.57 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 66 + H ILE 67 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLN 49 - H ASP 46 far 0 79 0 - 7.6-7.9 HA LEU 51 - H ASP 46 far 0 75 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 6874 from nnoeabs.peaks (1.59, 8.54, 117.57 ppm; 3.04 A): 1 out of 9 assignments used, quality = 0.99: HG13 ILE 67 + H ILE 67 OK 99 99 100 100 2.3-2.3 2124=84, 3.0/6881=48...(22) ! HB2 ARG 66 - H ILE 67 far 0 100 0 - 4.0-4.1 QB ALA 62 - H ILE 67 far 0 98 0 - 5.4-5.7 HB2 LEU 70 - H ILE 67 far 0 95 0 - 6.4-6.8 HB2 ARG 44 - H ASP 46 far 0 51 0 - 6.5-7.1 HB2 LEU 55 - H ILE 67 far 0 96 0 - 6.6-7.1 HB2 GLN 50 - H ASP 46 far 0 45 0 - 6.6-6.9 HG2 ARG 44 - H ASP 46 far 0 72 0 - 8.1-8.8 HG3 ARG 44 - H ASP 46 far 0 70 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6875 from nnoeabs.peaks (1.71, 8.54, 117.57 ppm; 3.97 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 66 + H ILE 67 OK 100 100 100 100 3.8-3.8 2051=92, 6860/6865=67...(10) HG LEU 55 - H ILE 67 far 0 79 0 - 7.8-8.3 HG12 ILE 23 - H ASP 46 far 0 78 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 6876 from nnoeabs.peaks (1.29, 8.54, 117.57 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 ARG 66 + H ILE 67 OK 100 100 100 100 2.6-3.3 2060=83, 11166/2132=67...(11) HB ILE 61 - H ILE 67 far 0 94 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 6877 from nnoeabs.peaks (1.13, 8.54, 117.57 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 66 + H ILE 67 OK 100 100 100 100 2.1-2.6 1.8/6876=96, 2069=94...(11) HG LEU 51 - H ILE 67 far 0 91 0 - 8.1-8.5 HB2 LEU 51 - H ASP 46 far 0 57 0 - 9.5-9.8 HD3 LYS 52 - H ILE 67 far 0 84 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6880 from nnoeabs.peaks (3.56, 8.54, 117.57 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + H ILE 67 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 56 - H ILE 67 far 0 94 0 - 8.2-8.8 HA TRP 48 - H ASP 46 far 0 70 0 - 8.6-8.8 HD2 PRO 43 - H ASP 46 far 0 48 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 6881 from nnoeabs.peaks (1.81, 8.54, 117.57 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + H ILE 67 OK 100 100 100 100 2.4-2.5 2100=84, 3.0/6874=48...(22) Violated in 0 structures by 0.00 A. Peak 6882 from nnoeabs.peaks (0.90, 8.54, 117.57 ppm; 3.97 A increased from 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + H ILE 67 OK 100 100 100 100 3.8-3.8 2108=100, 2.1/6881=90...(19) QG1 VAL 69 - H ILE 67 far 0 99 0 - 5.4-5.7 HG3 LYS 52 - H ILE 67 far 0 57 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 6883 from nnoeabs.peaks (1.25, 8.54, 117.57 ppm; 3.80 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 67 + H ILE 67 OK 100 100 100 100 3.7-3.7 2116=100, 1.8/6884=92...(20) HB ILE 61 - H ILE 67 far 0 85 0 - 8.1-8.4 HG13 ILE 23 - H ASP 46 far 0 69 0 - 8.8-8.9 HD2 LYS 52 - H ASP 46 far 0 79 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 6884 from nnoeabs.peaks (1.60, 8.54, 117.57 ppm; 3.04 A): 1 out of 9 assignments used, quality = 1.00: * HG13 ILE 67 + H ILE 67 OK 100 100 100 100 2.3-2.3 2124=84, 3.0/6881=48...(22) HB2 ARG 66 - H ILE 67 far 0 99 0 - 4.0-4.1 QB ALA 62 - H ILE 67 far 0 90 0 - 5.4-5.7 HB2 LEU 70 - H ILE 67 far 0 99 0 - 6.4-6.8 HB2 ARG 44 - H ASP 46 far 0 64 0 - 6.5-7.1 HB2 LEU 55 - H ILE 67 far 0 100 0 - 6.6-7.1 HB2 GLN 50 - H ASP 46 far 0 59 0 - 6.6-6.9 HG2 ARG 44 - H ASP 46 far 0 61 0 - 8.1-8.8 HG3 ARG 44 - H ASP 46 far 0 59 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6885 from nnoeabs.peaks (0.80, 8.54, 117.57 ppm; 3.74 A increased from 3.52 A): 1 out of 8 assignments used, quality = 1.00: * QD1 ILE 67 + H ILE 67 OK 100 100 100 100 3.4-3.5 2132=100, 2.1/6874=84...(23) QG2 VAL 69 - H ILE 67 far 0 90 0 - 3.9-4.1 HB3 LEU 55 - H ILE 67 far 0 73 0 - 6.5-6.8 HG2 LYS 52 - H ILE 67 far 0 99 0 - 8.0-10.7 QD2 LEU 36 - H ILE 67 far 0 99 0 - 8.4-8.6 QG2 ILE 23 - H ASP 46 far 0 79 0 - 9.0-9.3 HG2 LYS 52 - H ASP 46 far 0 78 0 - 9.3-11.7 QG2 VAL 6 - H ILE 67 far 0 63 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 6886 from nnoeabs.peaks (7.59, 8.54, 117.57 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 68 + H ILE 67 OK 100 100 100 100 2.5-2.5 6893=100, 6895/6881=59...(12) H GLN 49 - H ASP 46 far 0 63 0 - 5.9-6.2 H ARG 44 - H ASP 46 far 0 79 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 6887 from nnoeabs.peaks (7.68, 8.54, 117.57 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + H ILE 67 OK 100 100 100 100 4.3-4.5 6922=100, 6905/6893=92...(5) H LEU 51 - H ASP 46 far 0 75 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 6888 from nnoeabs.peaks (7.59, 7.59, 117.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + H ASN 68 OK 100 100 - 100 Peak 6889 from nnoeabs.peaks (3.99, 7.59, 117.20 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + H ASN 68 OK 100 100 100 100 3.6-3.7 9696=100, 1998/6895=78...(8) Violated in 0 structures by 0.00 A. Peak 6890 from nnoeabs.peaks (4.55, 7.59, 117.20 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.61: HA ASN 68 + H ASN 68 OK 61 61 100 100 2.8-2.8 3.0=100 ! HA ASP 65 - H ASN 68 far 0 100 0 - 3.7-3.7 HA ILE 11 - H ASN 68 far 0 88 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 6891 from nnoeabs.peaks (7.83, 7.59, 117.20 ppm; 4.28 A increased from 4.02 A): 1 out of 1 assignment used, quality = 0.99: * H ARG 66 + H ASN 68 OK 99 100 100 99 4.0-4.1 6865/6893=75...(9) Violated in 0 structures by 0.00 A. Peak 6893 from nnoeabs.peaks (8.54, 7.59, 117.20 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + H ASN 68 OK 100 100 100 100 2.5-2.5 6886=76, 6881/6895=49...(12) Violated in 0 structures by 0.00 A. Peak 6894 from nnoeabs.peaks (3.56, 7.59, 117.20 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 67 + H ASN 68 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6895 from nnoeabs.peaks (1.81, 7.59, 117.20 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + H ASN 68 OK 100 100 100 100 2.7-2.8 2107=71, 2.1/2115=56...(13) Violated in 0 structures by 0.00 A. Peak 6896 from nnoeabs.peaks (0.90, 7.59, 117.20 ppm; 3.57 A increased from 3.18 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + H ASN 68 OK 100 100 100 100 3.4-3.6 2115=100, 2.1/6895=75...(12) QG1 VAL 69 - H ASN 68 far 0 99 0 - 4.4-4.5 HG3 LYS 52 - H ASN 68 far 0 57 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 6897 from nnoeabs.peaks (1.25, 7.59, 117.20 ppm; 5.20 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 67 + H ASN 68 OK 100 100 100 100 5.0-5.1 2123=100, 3.0/6895=96...(11) HB ILE 61 - H ASN 68 far 0 85 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6898 from nnoeabs.peaks (1.60, 7.59, 117.20 ppm; 4.54 A increased from 3.83 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + H ASN 68 OK 100 100 100 100 4.3-4.4 2131=100, 3.0/6895=87...(11) HB2 ARG 66 - H ASN 68 far 0 99 0 - 5.8-5.9 QB ALA 62 - H ASN 68 far 0 90 0 - 6.2-6.4 HB2 LEU 70 - H ASN 68 far 0 99 0 - 6.3-6.6 HB2 LEU 55 - H ASN 68 far 0 100 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 6899 from nnoeabs.peaks (0.80, 7.59, 117.20 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.88: QG2 VAL 69 + H ASN 68 OK 88 90 100 98 3.5-3.7 2182/6905=62...(7) ! QD1 ILE 67 - H ASN 68 far 0 100 0 - 4.7-4.7 HB3 LEU 55 - H ASN 68 far 0 73 0 - 7.9-8.3 QD2 LEU 36 - H ASN 68 far 0 99 0 - 8.6-8.9 HG2 LYS 52 - H ASN 68 far 0 99 0 - 8.9-11.8 QG2 VAL 102 - H ASN 68 far 0 61 0 - 9.7-10.0 QG2 VAL 6 - H ASN 68 far 0 63 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 6900 from nnoeabs.peaks (4.51, 7.59, 117.20 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H ASN 68 OK 100 100 100 100 2.8-2.8 3.0=100 HA ASP 65 - H ASN 68 far 0 61 0 - 3.7-3.7 Violated in 0 structures by 0.00 A. Peak 6901 from nnoeabs.peaks (3.00, 7.59, 117.20 ppm; 2.56 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASN 68 + H ASN 68 OK 98 100 100 98 2.3-2.3 2151=84, 6926/6905=33...(15) ! HB2 ASN 68 - H ASN 68 far 0 100 0 - 2.8-2.9 Violated in 0 structures by 0.00 A. Peak 6902 from nnoeabs.peaks (3.00, 7.59, 117.20 ppm; 2.56 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 68 + H ASN 68 OK 98 100 100 98 2.3-2.3 2151=84, 6926/6905=33...(15) HB2 ASN 68 - H ASN 68 far 0 100 0 - 2.8-2.9 Violated in 0 structures by 0.00 A. Peak 6904 from nnoeabs.peaks (7.99, 7.59, 117.20 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 68 + H ASN 68 OK 100 100 100 100 4.1-4.2 6914=97, 6916/6901=94...(8) Violated in 0 structures by 0.00 A. Peak 6905 from nnoeabs.peaks (7.68, 7.59, 117.20 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.92: * H VAL 69 + H ASN 68 OK 92 100 100 92 2.7-2.8 6927/6902=56...(8) Violated in 0 structures by 0.00 A. Peak 6906 from nnoeabs.peaks (8.17, 7.59, 117.20 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + H ASN 68 OK 100 100 100 100 3.8-3.9 6939=100, 6941/6905=88...(8) H PHE 10 - H ASN 68 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 6907 from nnoeabs.peaks (7.05, 7.05, 114.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 68 + HD21 ASN 68 OK 100 100 - 100 HE21 GLN 81 + HE21 GLN 81 OK 32 32 - 100 Peak 6908 from nnoeabs.peaks (7.59, 7.05, 114.06 ppm; 5.61 A increased from 4.49 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 68 + HD21 ASN 68 OK 100 100 100 100 5.5-5.5 6901/3.5=100...(6) H GLN 86 - HE21 GLN 81 far 0 27 0 - 6.4-10.2 HD21 ASN 78 - HE21 GLN 81 far 0 31 0 - 6.7-11.5 H ARG 44 - HE21 GLN 81 far 0 48 0 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 6909 from nnoeabs.peaks (4.51, 7.05, 114.06 ppm; 4.95 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 68 + HD21 ASN 68 OK 100 100 100 100 4.7-4.7 4.4=100 HA ASP 65 - HD21 ASN 68 far 0 61 0 - 5.4-5.5 HA GLN 19 - HE21 GLN 81 far 0 45 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 6910 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.62 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASN 68 + HD21 ASN 68 OK 100 100 100 100 3.4-3.5 3.5=100 ! HB2 ASN 68 - HD21 ASN 68 far 0 100 0 - 4.0-4.0 HD2 ARG 44 - HE21 GLN 81 far 0 26 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 6911 from nnoeabs.peaks (3.00, 7.05, 114.06 ppm; 3.62 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 68 + HD21 ASN 68 OK 100 100 100 100 3.4-3.5 3.5=100 HB2 ASN 68 - HD21 ASN 68 far 0 100 0 - 4.0-4.0 HD2 ARG 44 - HE21 GLN 81 far 0 26 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 6912 from nnoeabs.peaks (7.99, 7.05, 114.06 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 68 + HD21 ASN 68 OK 100 100 100 100 1.7-1.7 1.7=100 HD22 ASN 85 - HE21 GLN 81 far 0 41 0 - 3.2-9.5 Violated in 0 structures by 0.00 A. Peak 6913 from nnoeabs.peaks (7.99, 7.99, 114.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 68 + HD22 ASN 68 OK 100 100 - 100 Peak 6914 from nnoeabs.peaks (7.59, 7.99, 114.06 ppm; 4.39 A increased from 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HD22 ASN 68 OK 100 100 100 100 4.1-4.2 6904=100, 6901/6916=95...(8) Violated in 0 structures by 0.00 A. Peak 6915 from nnoeabs.peaks (4.51, 7.99, 114.06 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.61: HA ASP 65 + HD22 ASN 68 OK 61 61 100 100 3.8-4.0 2145=99, 9764/9773=35...(7) ! HA ASN 68 - HD22 ASN 68 far 0 100 0 - 4.2-4.3 Violated in 1 structures by 0.00 A. Peak 6916 from nnoeabs.peaks (3.00, 7.99, 114.06 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.88: HB3 ASN 68 + HD22 ASN 68 OK 88 100 100 88 2.2-2.2 2164=68, 6901/6904=26...(7) ! HB2 ASN 68 - HD22 ASN 68 far 0 100 0 - 3.4-3.4 Violated in 0 structures by 0.00 A. Peak 6917 from nnoeabs.peaks (3.00, 7.99, 114.06 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.88: * HB3 ASN 68 + HD22 ASN 68 OK 88 100 100 88 2.2-2.2 2164=68, 6901/6904=26...(7) HB2 ASN 68 - HD22 ASN 68 far 0 100 0 - 3.4-3.4 Violated in 0 structures by 0.00 A. Peak 6918 from nnoeabs.peaks (7.05, 7.99, 114.06 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 68 + HD22 ASN 68 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 72 - HD22 ASN 68 far 0 100 0 - 3.9-4.2 QD PHE 10 - HD22 ASN 68 far 0 98 0 - 5.0-6.0 Violated in 0 structures by 0.00 A. Peak 6919 from nnoeabs.peaks (7.68, 7.68, 117.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H VAL 69 OK 100 100 - 100 Peak 6920 from nnoeabs.peaks (4.55, 7.68, 117.25 ppm; 4.00 A): 2 out of 3 assignments used, quality = 0.80: HA ASN 68 + H VAL 69 OK 61 61 100 100 3.6-3.6 3.6=100 * HA ASP 65 + H VAL 69 OK 48 100 50 96 4.0-4.2 9800/2182=48, 10464=48...(7) HA ILE 11 - H VAL 69 far 0 88 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 6921 from nnoeabs.peaks (3.46, 7.68, 117.25 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + H VAL 69 OK 100 100 100 100 3.7-3.9 2030=81, 8419/2188=73...(6) Violated in 0 structures by 0.00 A. Peak 6922 from nnoeabs.peaks (8.54, 7.68, 117.25 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + H VAL 69 OK 100 100 100 100 4.3-4.5 6887=90, 6893/6905=89...(5) Violated in 0 structures by 0.00 A. Peak 6924 from nnoeabs.peaks (7.59, 7.68, 117.25 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.93: * H ASN 68 + H VAL 69 OK 93 100 100 93 2.7-2.8 6902/6926=59...(8) Violated in 0 structures by 0.00 A. Peak 6925 from nnoeabs.peaks (4.51, 7.68, 117.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H VAL 69 OK 100 100 100 100 3.6-3.6 3.6=100 HA ASP 65 - H VAL 69 far 0 61 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 6926 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + H VAL 69 OK 100 100 100 100 2.4-2.5 2165=93, 6902/6905=52...(10) ! HB2 ASN 68 - H VAL 69 far 0 100 0 - 3.8-3.9 Violated in 0 structures by 0.00 A. Peak 6927 from nnoeabs.peaks (3.00, 7.68, 117.25 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + H VAL 69 OK 100 100 100 100 2.4-2.5 2165=93, 6902/6905=52...(10) HB2 ASN 68 - H VAL 69 far 0 100 0 - 3.8-3.9 Violated in 0 structures by 0.00 A. Peak 6928 from nnoeabs.peaks (7.05, 7.68, 117.25 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 68 + H VAL 69 OK 100 100 100 100 3.8-4.1 8459/2188=87...(8) HE22 GLN 72 - H VAL 69 far 0 100 0 - 4.8-5.1 QD PHE 10 - H VAL 69 far 0 98 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 6930 from nnoeabs.peaks (3.86, 7.68, 117.25 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 69 + H VAL 69 OK 100 100 100 100 2.8-2.8 3.0=100 HA ILE 61 - H VAL 69 far 0 65 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6931 from nnoeabs.peaks (1.97, 7.68, 117.25 ppm; 3.69 A increased from 3.10 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 69 + H VAL 69 OK 100 100 100 100 3.6-3.6 2176=100, 2.1/2188=88...(9) HB3 LEU 70 - H VAL 69 far 0 88 0 - 4.6-4.8 HB2 GLN 72 - H VAL 69 far 0 92 0 - 7.1-7.4 HB3 GLU 101 - H VAL 69 far 0 85 0 - 8.8-9.4 HB3 GLU 63 - H VAL 69 far 0 79 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 6932 from nnoeabs.peaks (0.78, 7.68, 117.25 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * QG2 VAL 69 + H VAL 69 OK 100 100 100 100 1.9-2.2 2182=100, 2.1/2188=80...(16) QD1 ILE 67 - H VAL 69 far 0 90 0 - 6.2-6.3 QD2 LEU 36 - H VAL 69 far 0 99 0 - 7.2-7.5 HB3 LEU 55 - H VAL 69 far 0 99 0 - 7.4-7.9 QD1 ILE 23 - H VAL 69 far 0 85 0 - 8.7-9.0 HG2 LYS 52 - H VAL 69 far 0 97 0 - 8.8-11.5 QD1 ILE 11 - H VAL 69 far 0 98 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 6933 from nnoeabs.peaks (0.89, 7.68, 117.25 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 69 + H VAL 69 OK 100 100 100 100 2.2-2.4 2188=100, 2.1/2182=51...(12) QG2 ILE 67 - H VAL 69 far 0 99 0 - 5.3-5.4 QD1 LEU 51 - H VAL 69 far 0 68 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 6934 from nnoeabs.peaks (8.17, 7.68, 117.25 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + H VAL 69 OK 100 100 100 100 2.7-2.8 6941=100, 6944/2182=44...(9) H PHE 10 - H VAL 69 far 0 100 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 6935 from nnoeabs.peaks (8.94, 7.68, 117.25 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 71 + H VAL 69 OK 100 100 100 100 4.1-4.3 6957=100, 6959/6941=80...(5) H ILE 11 - H VAL 69 far 0 81 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 6936 from nnoeabs.peaks (8.17, 8.17, 121.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H LEU 70 OK 100 100 - 100 Peak 6938 from nnoeabs.peaks (3.56, 8.17, 121.05 ppm; 3.88 A increased from 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 67 + H LEU 70 OK 100 100 100 100 3.6-3.8 2096=100, 2098/6948=63...(9) HA TRP 48 - H LEU 70 far 0 94 0 - 7.7-8.1 HA THR 74 - H LEU 70 far 0 94 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 6939 from nnoeabs.peaks (7.59, 8.17, 121.05 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + H LEU 70 OK 100 100 100 100 3.8-3.9 6905/6941=81, 6906=80...(8) Violated in 0 structures by 0.00 A. Peak 6940 from nnoeabs.peaks (4.51, 8.17, 121.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H LEU 70 OK 100 100 100 100 4.1-4.3 10471=99, 3.6/6941=99...(8) HA ASP 65 - H LEU 70 far 0 61 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 6941 from nnoeabs.peaks (7.68, 8.17, 121.05 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 69 + H LEU 70 OK 99 100 100 99 2.7-2.8 6934=91, 2182/6944=41...(9) H LEU 51 - H LEU 70 far 0 98 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 6942 from nnoeabs.peaks (3.86, 8.17, 121.05 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + H LEU 70 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6943 from nnoeabs.peaks (1.97, 8.17, 121.05 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.87: HB3 LEU 70 + H LEU 70 OK 87 88 100 99 2.2-2.3 1.8/6947=56, 2.9/6949=49...(15) ! HB VAL 69 - H LEU 70 far 0 100 0 - 3.6-3.9 HB2 GLN 72 - H LEU 70 far 0 92 0 - 7.1-7.2 HB3 GLU 101 - H LEU 70 far 0 85 0 - 9.7-10.1 HB2 GLU 54 - H LEU 70 far 0 96 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 6944 from nnoeabs.peaks (0.78, 8.17, 121.05 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: * QG2 VAL 69 + H LEU 70 OK 100 100 100 100 1.9-2.3 2187=93, 11285/6949=59...(14) QD1 ILE 67 - H LEU 70 far 0 90 0 - 5.1-5.2 HG2 LYS 52 - H LEU 70 far 0 97 0 - 6.4-9.2 HB3 LEU 55 - H LEU 70 far 0 99 0 - 7.2-7.8 QD1 ILE 23 - H LEU 70 far 0 85 0 - 7.2-7.5 QD2 LEU 36 - H LEU 70 far 0 99 0 - 7.9-8.2 QG2 ILE 23 - H LEU 70 far 0 87 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 6945 from nnoeabs.peaks (0.89, 8.17, 121.05 ppm; 4.08 A increased from 3.27 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 69 + H LEU 70 OK 100 100 100 100 4.0-4.1 2193=98, 2.1/6944=86...(9) QG2 ILE 67 - H LEU 70 far 0 99 0 - 4.7-4.9 QD1 LEU 51 - H LEU 70 far 0 68 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 6946 from nnoeabs.peaks (3.95, 8.17, 121.05 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + H LEU 70 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 6947 from nnoeabs.peaks (1.61, 8.17, 121.05 ppm; 3.57 A increased from 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 70 + H LEU 70 OK 100 100 100 100 3.5-3.6 1.8/6948=88, 4.0=71...(13) HB2 ARG 66 - H LEU 70 far 0 95 0 - 5.3-5.5 HG13 ILE 67 - H LEU 70 far 0 99 0 - 6.2-6.3 HB2 LEU 55 - H LEU 70 far 0 100 0 - 6.8-7.4 QB ALA 62 - H LEU 70 far 0 77 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 6948 from nnoeabs.peaks (1.95, 8.17, 121.05 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.98: * HB3 LEU 70 + H LEU 70 OK 98 100 100 98 2.2-2.3 1.8/6947=49, 2.9/6949=44...(15) HB VAL 69 - H LEU 70 far 0 88 0 - 3.6-3.9 HB3 GLU 101 - H LEU 70 far 0 100 0 - 9.7-10.1 HB2 GLU 54 - H LEU 70 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 6949 from nnoeabs.peaks (1.43, 8.17, 121.05 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 70 + H LEU 70 OK 100 100 100 100 2.6-3.0 2.9/6948=53, 2222=52...(14) HB3 LYS 52 - H LEU 70 far 0 73 0 - 6.6-9.1 QB ALA 47 - H LEU 70 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 6950 from nnoeabs.peaks (-0.14, 8.17, 121.05 ppm; 4.16 A increased from 3.50 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + H LEU 70 OK 100 100 100 100 3.8-4.0 2230=100, 2.1/6949=92...(16) Violated in 0 structures by 0.00 A. Peak 6951 from nnoeabs.peaks (0.42, 8.17, 121.05 ppm; 3.78 A increased from 3.18 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + H LEU 70 OK 100 100 100 100 3.5-3.8 2238=88, 2.1/6949=83...(14) QD1 LEU 55 - H LEU 70 far 0 99 0 - 3.9-4.5 Violated in 1 structures by 0.00 A. Peak 6952 from nnoeabs.peaks (8.94, 8.17, 121.05 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 71 + H LEU 70 OK 100 100 100 100 2.4-2.6 6959=100, 6962/6948=46...(17) H ILE 11 - H LEU 70 far 0 81 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 6953 from nnoeabs.peaks (7.77, 8.17, 121.05 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 72 + H LEU 70 OK 100 100 100 100 4.3-4.4 6988=100, 6971/6959=83...(9) HD22 ASN 71 - H LEU 70 far 0 90 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 6954 from nnoeabs.peaks (8.94, 8.94, 120.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + H ASN 71 OK 100 100 - 100 Peak 6955 from nnoeabs.peaks (3.56, 8.94, 120.78 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 67 + H ASN 71 OK 100 100 100 100 4.2-4.3 9741=99, 2096/6959=70...(7) HA THR 74 - H ASN 71 far 0 94 0 - 7.2-7.3 HA TRP 48 - H ASN 71 far 0 94 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 6956 from nnoeabs.peaks (4.51, 8.94, 120.78 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + H ASN 71 OK 100 100 100 100 3.3-3.4 2147=95, 2149/6968=67...(9) HA ASP 65 - H ASN 71 far 0 61 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 6957 from nnoeabs.peaks (7.68, 8.94, 120.78 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + H ASN 71 OK 100 100 100 100 4.1-4.3 6935=88, 6941/6959=76...(5) Violated in 3 structures by 0.00 A. Peak 6959 from nnoeabs.peaks (8.17, 8.94, 120.78 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H ASN 71 OK 100 100 100 100 2.4-2.6 6952=100, 6948/6962=46...(17) Violated in 0 structures by 0.00 A. Peak 6960 from nnoeabs.peaks (3.95, 8.94, 120.78 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + H ASN 71 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 6961 from nnoeabs.peaks (1.61, 8.94, 120.78 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 70 + H ASN 71 OK 100 100 100 100 3.4-3.6 1.8/6962=85, 4.6=67...(8) HG13 ILE 67 - H ASN 71 far 0 99 0 - 6.9-7.1 HB2 ARG 66 - H ASN 71 far 0 95 0 - 7.5-7.6 HB2 LEU 55 - H ASN 71 far 0 100 0 - 9.1-9.6 HG13 ILE 77 - H ASN 71 far 0 71 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 6962 from nnoeabs.peaks (1.95, 8.94, 120.78 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 70 + H ASN 71 OK 99 100 100 99 2.7-2.9 6948/6959=63...(10) HB VAL 69 - H ASN 71 far 0 88 0 - 5.5-5.7 HB3 GLU 101 - H ASN 71 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 6963 from nnoeabs.peaks (1.43, 8.94, 120.78 ppm; 5.01 A increased from 4.72 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 70 + H ASN 71 OK 100 100 100 100 4.6-4.8 2229=100, 6949/6959=91...(10) HB3 LYS 52 - H ASN 71 far 0 73 0 - 7.7-10.2 HB ILE 77 - H ASN 71 far 0 70 0 - 9.8-10.1 QB ALA 47 - H ASN 71 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6964 from nnoeabs.peaks (-0.14, 8.94, 120.78 ppm; 5.02 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + H ASN 71 OK 100 100 100 100 4.7-4.8 4.9=100 Violated in 0 structures by 0.00 A. Peak 6965 from nnoeabs.peaks (0.42, 8.94, 120.78 ppm; 4.81 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + H ASN 71 OK 100 100 100 100 4.5-4.8 4.9=96, 3.1/6962=84...(10) QD1 LEU 55 - H ASN 71 far 0 99 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 6966 from nnoeabs.peaks (4.59, 8.94, 120.78 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + H ASN 71 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6967 from nnoeabs.peaks (2.94, 8.94, 120.78 ppm; 3.65 A increased from 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + H ASN 71 OK 100 100 100 100 3.5-3.6 2256=99, 1.8/6968=86...(7) HE2 LYS 52 - H ASN 71 far 0 100 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 6968 from nnoeabs.peaks (3.11, 8.94, 120.78 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ASN 71 + H ASN 71 OK 98 100 100 98 2.2-2.3 2264=72, 1.8/6967=54...(8) Violated in 0 structures by 0.00 A. Peak 6971 from nnoeabs.peaks (7.77, 8.94, 120.78 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 72 + H ASN 71 OK 100 100 100 100 2.7-2.8 6990=92, 6993/6968=42...(11) HD22 ASN 71 - H ASN 71 far 0 90 0 - 3.5-3.9 Violated in 0 structures by 0.00 A. Peak 6972 from nnoeabs.peaks (8.38, 8.94, 120.78 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 73 + H ASN 71 OK 100 100 100 100 3.8-4.0 7024=99, 7003/6971=79...(11) H ILE 77 - H ASN 71 far 0 70 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 6973 from nnoeabs.peaks (6.80, 6.80, 111.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HD21 ASN 71 OK 100 100 - 100 Peak 6974 from nnoeabs.peaks (8.94, 6.80, 111.21 ppm; 5.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HD21 ASN 71 OK 100 100 100 100 4.3-4.6 6968/3.5=95, 6967/3.5=89...(6) Violated in 0 structures by 0.00 A. Peak 6975 from nnoeabs.peaks (4.59, 6.80, 111.21 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HD21 ASN 71 OK 100 100 100 100 4.5-4.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 6976 from nnoeabs.peaks (2.94, 6.80, 111.21 ppm; 3.85 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HD21 ASN 71 OK 100 100 100 100 3.7-3.8 3.5=100 HE2 LYS 52 - HD21 ASN 71 far 0 100 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 6977 from nnoeabs.peaks (3.11, 6.80, 111.21 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HD21 ASN 71 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 6978 from nnoeabs.peaks (7.79, 6.80, 111.21 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 71 + HD21 ASN 71 OK 100 100 100 100 1.7-1.7 1.7=100 H GLN 72 - HD21 ASN 71 far 0 90 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 6979 from nnoeabs.peaks (7.79, 7.79, 111.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 71 + HD22 ASN 71 OK 100 100 - 100 Peak 6980 from nnoeabs.peaks (8.94, 7.79, 111.21 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HD22 ASN 71 OK 100 100 100 100 3.5-3.9 6968/3.5=91, 6967/3.5=84...(6) Violated in 0 structures by 0.00 A. Peak 6981 from nnoeabs.peaks (4.59, 7.79, 111.21 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HD22 ASN 71 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 6982 from nnoeabs.peaks (2.94, 7.79, 111.21 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HD22 ASN 71 OK 100 100 100 100 2.8-3.1 3.5=100 HE2 LYS 52 - HD22 ASN 71 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 6983 from nnoeabs.peaks (3.11, 7.79, 111.21 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HD22 ASN 71 OK 100 100 100 100 2.2-2.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 6984 from nnoeabs.peaks (6.80, 7.79, 111.21 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HD22 ASN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 6985 from nnoeabs.peaks (7.77, 7.77, 120.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 72 + H GLN 72 OK 100 100 - 100 Peak 6986 from nnoeabs.peaks (4.51, 7.77, 120.55 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 68 + H GLN 72 OK 99 100 100 99 4.1-4.3 2149/6993=82...(4) HA ASP 65 - H GLN 72 far 0 61 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 6987 from nnoeabs.peaks (3.86, 7.77, 120.55 ppm; 3.95 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + H GLN 72 OK 100 100 100 100 3.7-3.8 2172=100, 2174/2303=56...(11) Violated in 0 structures by 0.00 A. Peak 6988 from nnoeabs.peaks (8.17, 7.77, 120.55 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + H GLN 72 OK 100 100 100 100 4.3-4.4 6953=100, 6959/6971=83...(9) Violated in 0 structures by 0.00 A. Peak 6989 from nnoeabs.peaks (3.95, 7.77, 120.55 ppm; 5.07 A increased from 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + H GLN 72 OK 100 100 100 100 4.7-4.8 7023/7003=89...(5) Violated in 0 structures by 0.00 A. Peak 6990 from nnoeabs.peaks (8.94, 7.77, 120.55 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + H GLN 72 OK 100 100 100 100 2.7-2.8 6971=100, 6968/6993=45...(11) Violated in 0 structures by 0.00 A. Peak 6991 from nnoeabs.peaks (4.59, 7.77, 120.55 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + H GLN 72 OK 100 100 100 100 3.6-3.6 3.6=100 HA ILE 11 - H GLN 72 far 0 85 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 6992 from nnoeabs.peaks (2.94, 7.77, 120.55 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.95: * HB2 ASN 71 + H GLN 72 OK 95 100 100 95 3.1-3.2 1.8/6993=73, 2262=53...(4) Violated in 0 structures by 0.00 A. Peak 6993 from nnoeabs.peaks (3.11, 7.77, 120.55 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASN 71 + H GLN 72 OK 98 100 100 98 2.5-2.6 1.8/6992=71...(6) HB3 PHE 99 - H GLN 72 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 6996 from nnoeabs.peaks (4.18, 7.77, 120.55 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H GLN 72 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 6997 from nnoeabs.peaks (1.99, 7.77, 120.55 ppm; 3.68 A increased from 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 72 + H GLN 72 OK 100 100 100 100 3.6-3.6 2284=100, 1.8/6998=93...(16) HB VAL 69 - H GLN 72 far 0 92 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 6998 from nnoeabs.peaks (2.28, 7.77, 120.55 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.99: * HB3 GLN 72 + H GLN 72 OK 99 100 100 99 2.6-2.6 2294=52, 2274/2.9=47...(14) HG2 GLN 72 - H GLN 72 far 0 96 0 - 3.2-3.4 HB2 GLU 75 - H GLN 72 far 0 99 0 - 5.8-6.1 HB3 GLU 75 - H GLN 72 far 0 100 0 - 7.2-7.4 HG3 GLU 101 - H GLN 72 far 0 100 0 - 7.9-8.4 HG2 GLU 101 - H GLN 72 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 6999 from nnoeabs.peaks (2.29, 7.77, 120.55 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.94: HB3 GLN 72 + H GLN 72 OK 94 96 100 99 2.6-2.6 2294=50, 2275/2.9=47...(14) ! HG2 GLN 72 - H GLN 72 far 0 100 0 - 3.2-3.4 HB2 GLU 75 - H GLN 72 far 0 87 0 - 5.8-6.1 HB3 GLU 75 - H GLN 72 far 0 88 0 - 7.2-7.4 HG3 GLU 101 - H GLN 72 far 0 99 0 - 7.9-8.4 HG2 GLU 101 - H GLN 72 far 0 98 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 7000 from nnoeabs.peaks (2.63, 7.77, 120.55 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 72 + H GLN 72 OK 100 100 100 100 1.9-2.0 2312=77, 1.8/2303=59...(15) HB3 PHE 10 - H GLN 72 far 0 84 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7002 from nnoeabs.peaks (7.06, 7.77, 120.55 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: * HE22 GLN 72 + H GLN 72 OK 100 100 100 100 3.2-3.5 7017/6998=83...(7) HD21 ASN 68 - H GLN 72 far 0 100 0 - 5.4-5.7 QE PHE 99 - H GLN 72 far 0 98 0 - 7.5-8.2 QD PHE 10 - H GLN 72 far 0 94 0 - 9.8-10.3 HH2 TRP 48 - H GLN 72 far 0 96 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 7003 from nnoeabs.peaks (8.38, 7.77, 120.55 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + H GLN 72 OK 100 100 100 100 2.6-2.7 7026=90, 7030/2303=38...(15) H ILE 77 - H GLN 72 far 0 70 0 - 8.2-8.3 H VAL 103 - H GLN 72 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 7004 from nnoeabs.peaks (8.47, 7.77, 120.55 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: * H THR 74 + H GLN 72 OK 99 100 100 99 4.1-4.2 7036/7003=83...(6) H ASN 78 - H GLN 72 far 0 91 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 7005 from nnoeabs.peaks (6.96, 6.96, 110.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 72 + HE21 GLN 72 OK 100 100 - 100 Peak 7008 from nnoeabs.peaks (1.99, 6.96, 110.41 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 72 + HE21 GLN 72 OK 100 100 100 100 4.1-4.2 1.8/7009=95, 4.5=94...(13) HB VAL 69 - HE21 GLN 72 far 0 92 0 - 5.5-5.8 HG2 PRO 100 - HE21 GLN 72 far 0 77 0 - 8.3-8.8 HB3 PRO 100 - HE21 GLN 72 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 7009 from nnoeabs.peaks (2.28, 6.96, 110.41 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 72 + HE21 GLN 72 OK 100 100 100 100 3.4-3.4 7017/1.7=82, 1.8/7008=49...(14) HG2 GLN 72 - HE21 GLN 72 far 0 96 0 - 4.1-4.1 HG3 GLU 101 - HE21 GLN 72 far 0 100 0 - 5.9-6.0 HG2 GLU 101 - HE21 GLN 72 far 0 100 0 - 5.9-6.0 HB2 GLU 75 - HE21 GLN 72 far 0 99 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 7010 from nnoeabs.peaks (2.29, 6.96, 110.41 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLN 72 + HE21 GLN 72 OK 96 96 100 100 3.4-3.4 7018/1.7=82, 1.8/7008=49...(14) ! HG2 GLN 72 - HE21 GLN 72 far 0 100 0 - 4.1-4.1 HG3 GLU 101 - HE21 GLN 72 far 0 99 0 - 5.9-6.0 HG2 GLU 101 - HE21 GLN 72 far 0 98 0 - 5.9-6.0 HB2 GLU 75 - HE21 GLN 72 far 0 87 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 7011 from nnoeabs.peaks (2.63, 6.96, 110.41 ppm; 3.83 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 72 + HE21 GLN 72 OK 100 100 100 100 3.7-3.7 3.5=100 HB3 PHE 10 - HE21 GLN 72 far 0 84 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 7012 from nnoeabs.peaks (7.06, 6.96, 110.41 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * HE22 GLN 72 + HE21 GLN 72 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 68 + HE21 GLN 72 OK 61 100 100 61 2.0-2.4 9784=25, 1.7/11263=22...(6) QD PHE 10 - HE21 GLN 72 far 0 94 0 - 7.5-8.0 QE PHE 99 - HE21 GLN 72 far 0 98 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 7013 from nnoeabs.peaks (7.06, 7.06, 110.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 72 + HE22 GLN 72 OK 100 100 - 100 Peak 7014 from nnoeabs.peaks (7.77, 7.06, 110.41 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HE22 GLN 72 OK 100 100 100 100 3.2-3.5 7002=100, 6999/7018=91...(7) HD22 ASN 71 - HE22 GLN 72 far 0 90 0 - 6.1-6.5 H VAL 102 - HE22 GLN 72 far 0 100 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 7015 from nnoeabs.peaks (4.18, 7.06, 110.41 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HE22 GLN 72 OK 100 100 100 100 4.3-4.4 2278=100, 2274/7017=95...(12) Violated in 0 structures by 0.00 A. Peak 7016 from nnoeabs.peaks (1.99, 7.06, 110.41 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 72 + HE22 GLN 72 OK 100 100 100 100 3.2-3.3 1.8/7018=93, 2291=81...(11) HB VAL 69 - HE22 GLN 72 far 0 92 0 - 5.7-6.0 HG2 PRO 100 - HE22 GLN 72 far 0 77 0 - 8.3-8.8 HB3 PRO 100 - HE22 GLN 72 far 0 100 0 - 9.6-10.0 HG3 PRO 100 - HE22 GLN 72 far 0 77 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 7017 from nnoeabs.peaks (2.28, 7.06, 110.41 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.99: * HB3 GLN 72 + HE22 GLN 72 OK 99 100 100 99 1.9-2.0 7009/1.7=61, 1.8/8335=58...(10) HG2 GLN 72 - HE22 GLN 72 far 0 96 0 - 3.5-3.5 HG3 GLU 101 - HE22 GLN 72 far 0 100 0 - 5.8-6.0 HG2 GLU 101 - HE22 GLN 72 far 0 100 0 - 6.3-6.5 HB2 GLU 75 - HE22 GLN 72 far 0 99 0 - 7.3-7.6 HB3 GLU 75 - HE22 GLN 72 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 7018 from nnoeabs.peaks (2.29, 7.06, 110.41 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.95: HB3 GLN 72 + HE22 GLN 72 OK 95 96 100 99 1.9-2.0 7010/1.7=61, 1.8/8335=58...(10) ! HG2 GLN 72 - HE22 GLN 72 far 0 100 0 - 3.5-3.5 HG3 GLU 101 - HE22 GLN 72 far 0 99 0 - 5.8-6.0 HG2 GLU 101 - HE22 GLN 72 far 0 98 0 - 6.3-6.5 HB2 GLU 75 - HE22 GLN 72 far 0 87 0 - 7.3-7.6 HB3 GLU 75 - HE22 GLN 72 far 0 88 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 7019 from nnoeabs.peaks (2.63, 7.06, 110.41 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 72 + HE22 GLN 72 OK 100 100 100 100 2.6-2.7 2319=86, 3.0/7018=50...(11) HB3 PHE 10 - HE22 GLN 72 far 0 84 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 7020 from nnoeabs.peaks (6.96, 7.06, 110.41 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 72 + HE22 GLN 72 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7021 from nnoeabs.peaks (8.38, 8.38, 120.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 73 + H ALA 73 OK 100 100 - 100 H GLU 110 + H GLU 110 OK 51 51 - 100 Peak 7022 from nnoeabs.peaks (3.86, 8.38, 120.97 ppm; 4.45 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 69 + H ALA 73 OK 100 100 100 100 4.1-4.4 9789=99, 2174/7029=74...(9) HB2 SER 107 - H GLU 110 far 2 47 5 - 4.5-11.2 HB3 SER 107 - H GLU 110 far 0 62 0 - 5.8-11.3 Violated in 0 structures by 0.00 A. Peak 7023 from nnoeabs.peaks (3.95, 8.38, 120.97 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 70 + H ALA 73 OK 99 100 100 99 3.5-3.6 2327/2328=66, 2202=65...(12) Violated in 0 structures by 0.00 A. Peak 7024 from nnoeabs.peaks (8.94, 8.38, 120.97 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 71 + H ALA 73 OK 100 100 100 100 3.8-4.0 6972=100, 6971/7003=79...(11) H ALA 24 - H ALA 73 far 0 92 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 7025 from nnoeabs.peaks (4.59, 8.38, 120.97 ppm; 5.25 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 71 + H ALA 73 OK 100 100 100 100 4.2-4.4 3.6/7003=93, 10490=90...(9) HA ILE 11 - H ALA 73 far 0 85 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 7026 from nnoeabs.peaks (7.77, 8.38, 120.97 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + H ALA 73 OK 100 100 100 100 2.6-2.7 7003=100, 2303/7030=41...(15) HD22 ASN 71 - H ALA 73 far 0 90 0 - 6.9-7.1 H VAL 102 - H ALA 73 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 7027 from nnoeabs.peaks (4.18, 8.38, 120.97 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H ALA 73 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7028 from nnoeabs.peaks (1.99, 8.38, 120.97 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 72 + H ALA 73 OK 100 100 100 100 3.7-3.8 2292=100, 3.0/7029=74...(12) HB VAL 69 - H ALA 73 far 0 92 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 7029 from nnoeabs.peaks (2.28, 8.38, 120.97 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.95: HG2 GLN 72 + H ALA 73 OK 95 96 100 99 2.4-2.6 2311=48, 1.8/7031=45...(14) ! HB3 GLN 72 - H ALA 73 far 0 100 0 - 4.0-4.1 HB2 GLU 75 - H ALA 73 far 0 99 0 - 5.4-5.6 HB3 GLU 75 - H ALA 73 far 0 100 0 - 7.0-7.2 HG3 GLU 101 - H ALA 73 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 7030 from nnoeabs.peaks (2.29, 8.38, 120.97 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.99: * HG2 GLN 72 + H ALA 73 OK 99 100 100 99 2.4-2.6 2311=51, 2303/7003=47...(14) HB3 GLN 72 - H ALA 73 far 0 96 0 - 4.0-4.1 HB2 GLU 75 - H ALA 73 far 0 87 0 - 5.4-5.6 HB3 GLU 75 - H ALA 73 far 0 88 0 - 7.0-7.2 HG3 GLU 101 - H ALA 73 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 7031 from nnoeabs.peaks (2.63, 8.38, 120.97 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 72 + H ALA 73 OK 100 100 100 100 2.4-2.7 2320=98, 1.8/7029=95...(14) HB3 PHE 10 - H ALA 73 far 0 84 0 - 9.5-9.9 HE2 LYS 13 - H GLU 110 far 0 34 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 7034 from nnoeabs.peaks (3.81, 8.38, 120.97 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 73 + H ALA 73 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 SER 107 - H GLU 110 far 0 36 0 - 5.8-11.3 HB3 SER 105 - H GLU 110 far 0 68 0 - 9.6-15.7 HB2 PHE 79 - H ALA 73 far 0 90 0 - 9.8-10.4 HB2 SER 105 - H GLU 110 far 0 68 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 7035 from nnoeabs.peaks (1.52, 8.38, 120.97 ppm; 2.68 A): 2 out of 4 assignments used, quality = 0.99: * QB ALA 73 + H ALA 73 OK 99 100 100 99 2.0-2.2 2328=82, 7045/7036=31...(17) HB3 LEU 109 + H GLU 110 OK 33 45 100 74 2.0-2.6 3.0/3002=28...(7) HG LEU 109 - H GLU 110 far 0 65 0 - 3.3-5.0 HG LEU 12 - H ALA 73 far 0 100 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 7036 from nnoeabs.peaks (8.47, 8.38, 120.97 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.99: * H THR 74 + H ALA 73 OK 99 100 100 99 2.5-2.6 7043=87, 7045/2328=48...(13) H ASN 78 - H ALA 73 far 0 91 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 7037 from nnoeabs.peaks (7.53, 8.38, 120.97 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + H ALA 73 OK 100 100 100 100 4.0-4.2 7049/7036=86...(6) HD21 ASN 78 - H ALA 73 far 0 75 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 7038 from nnoeabs.peaks (8.47, 8.47, 115.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 74 + H THR 74 OK 100 100 - 100 Peak 7040 from nnoeabs.peaks (4.59, 8.47, 115.55 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + H THR 74 OK 100 100 100 100 3.4-3.5 10488=99, 2254/7047=85...(9) Violated in 0 structures by 0.00 A. Peak 7042 from nnoeabs.peaks (4.18, 8.47, 115.55 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H THR 74 OK 100 100 100 100 4.2-4.3 9887=93, 3.6/7036=79...(10) Violated in 0 structures by 0.00 A. Peak 7043 from nnoeabs.peaks (8.38, 8.47, 115.55 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + H THR 74 OK 100 100 100 100 2.5-2.6 7036=100, 2328/7045=53...(13) H ILE 77 - H THR 74 far 0 70 0 - 4.9-5.1 H TRP 48 - H THR 74 far 0 71 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 7044 from nnoeabs.peaks (3.81, 8.47, 115.55 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 73 + H THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 HB2 PHE 79 - H THR 74 far 0 90 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 7045 from nnoeabs.peaks (1.52, 8.47, 115.55 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 73 + H THR 74 OK 100 100 100 100 2.6-2.8 2331=99, 2328/7036=58...(12) HG LEU 12 - H THR 74 far 0 100 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 7046 from nnoeabs.peaks (3.54, 8.47, 115.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 74 + H THR 74 OK 100 100 100 100 2.8-2.8 3.0=100 HA TRP 48 - H THR 74 far 0 65 0 - 6.2-6.6 HA VAL 76 - H THR 74 far 0 85 0 - 7.0-7.1 HA ILE 67 - H THR 74 far 0 94 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 7047 from nnoeabs.peaks (4.23, 8.47, 115.55 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 74 + H THR 74 OK 99 100 100 99 2.5-2.6 2340=89, 2344/7049=39...(14) HA VAL 102 - H THR 74 far 0 96 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 7048 from nnoeabs.peaks (0.96, 8.47, 115.55 ppm; 3.99 A increased from 3.75 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 74 + H THR 74 OK 100 100 100 100 3.8-3.8 4.0=100 QG1 VAL 76 - H THR 74 far 0 91 0 - 6.5-6.7 QG1 VAL 14 - H THR 74 far 0 97 0 - 8.3-8.7 HG3 LYS 52 - H THR 74 far 0 90 0 - 8.4-11.5 QG1 VAL 25 - H THR 74 far 0 98 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 7049 from nnoeabs.peaks (7.53, 8.47, 115.55 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 75 + H THR 74 OK 99 100 100 99 2.6-2.7 2344/7047=54, 7056=52...(11) HD21 ASN 78 - H THR 74 far 0 75 0 - 6.4-6.9 H GLN 49 - H THR 74 far 0 63 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 7051 from nnoeabs.peaks (7.53, 7.53, 118.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 75 + H GLU 75 OK 100 100 - 100 H LEU 83 + H LEU 83 OK 97 97 - 100 Peak 7053 from nnoeabs.peaks (4.18, 7.53, 118.75 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H GLU 75 OK 100 100 100 100 3.5-3.6 2280=100, 10923/2383=68...(9) Violated in 0 structures by 0.00 A. Peak 7054 from nnoeabs.peaks (8.38, 7.53, 118.75 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 73 + H GLU 75 OK 100 100 100 100 4.0-4.2 7037=84, 7036/7049=80...(6) H ILE 77 + H GLU 75 OK 57 70 100 82 4.0-4.4 4.6/7072=53...(3) H TRP 48 - H GLU 75 far 0 71 0 - 9.3-9.7 H ILE 77 - H LEU 83 far 0 66 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 7055 from nnoeabs.peaks (3.81, 7.53, 118.75 ppm; 4.97 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 73 + H GLU 75 OK 100 100 100 100 4.1-4.4 3.6/7049=80, 3.0/7037=67...(6) HA LYS 84 - H LEU 83 far 15 98 15 - 5.0-5.2 HB2 PHE 79 - H GLU 75 far 0 90 0 - 6.4-7.0 HB2 PHE 79 - H LEU 83 far 0 86 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 7056 from nnoeabs.peaks (8.47, 7.53, 118.75 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * H THR 74 + H GLU 75 OK 100 100 100 100 2.6-2.7 7049=96, 7047/2344=53...(11) H ASP 82 + H LEU 83 OK 92 95 100 97 2.5-2.7 10361=78, 10363/10374=51...(6) H ASN 78 - H GLU 75 far 0 91 0 - 4.5-4.7 H ASN 78 - H LEU 83 far 0 87 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 7057 from nnoeabs.peaks (3.54, 7.53, 118.75 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 74 + H GLU 75 OK 100 100 100 100 3.5-3.5 3.6=100 HA VAL 76 - H GLU 75 far 0 85 0 - 5.2-5.3 HA TRP 48 - H GLU 75 far 0 65 0 - 8.4-8.8 HA VAL 76 - H LEU 83 far 0 82 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 7058 from nnoeabs.peaks (4.23, 7.53, 118.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 74 + H GLU 75 OK 100 100 100 100 2.6-2.9 2344=100, 2.1/7059=61...(10) HA VAL 102 - H GLU 75 far 0 96 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 7059 from nnoeabs.peaks (0.96, 7.53, 118.75 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * QG2 THR 74 + H GLU 75 OK 100 100 100 100 3.5-3.6 4.2=82, 2.1/2344=78...(12) QG1 VAL 76 - H GLU 75 far 0 91 0 - 5.8-5.9 QG1 VAL 76 - H LEU 83 far 0 87 0 - 7.8-8.3 QG1 VAL 14 - H GLU 75 far 0 97 0 - 7.9-8.5 QG1 VAL 14 - H LEU 83 far 0 94 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 7060 from nnoeabs.peaks (4.05, 7.53, 118.75 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + H GLU 75 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7061 from nnoeabs.peaks (2.27, 7.53, 118.75 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 75 + H GLU 75 OK 100 100 100 100 2.5-2.7 3334=82, 3.0/2383=52...(19) HB3 GLU 75 - H GLU 75 far 0 100 0 - 3.6-3.6 HG2 GLN 72 - H GLU 75 far 0 87 0 - 5.7-6.0 HB3 GLN 72 - H GLU 75 far 0 99 0 - 5.7-5.9 HB2 GLN 86 - H LEU 83 far 0 98 0 - 6.1-6.5 HG2 GLN 89 - H LEU 83 far 0 83 0 - 6.6-11.6 HG2 GLN 86 - H LEU 83 far 0 93 0 - 6.7-7.2 HG3 GLN 89 - H LEU 83 far 0 66 0 - 7.3-11.4 HG3 GLU 101 - H GLU 75 far 0 98 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 7062 from nnoeabs.peaks (2.27, 7.53, 118.75 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: HB2 GLU 75 + H GLU 75 OK 100 100 100 100 2.5-2.7 3334=82, 3.0/2383=52...(19) ! HB3 GLU 75 - H GLU 75 far 0 100 0 - 3.6-3.6 HG2 GLN 72 - H GLU 75 far 0 88 0 - 5.7-6.0 HB3 GLN 72 - H GLU 75 far 0 100 0 - 5.7-5.9 HB2 GLN 86 - H LEU 83 far 0 98 0 - 6.1-6.5 HG2 GLN 89 - H LEU 83 far 0 82 0 - 6.6-11.6 HG2 GLN 86 - H LEU 83 far 0 94 0 - 6.7-7.2 HG3 GLN 89 - H LEU 83 far 0 64 0 - 7.3-11.4 HG3 GLU 101 - H GLU 75 far 0 98 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 7063 from nnoeabs.peaks (2.37, 7.53, 118.75 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 75 + H GLU 75 OK 100 100 100 100 2.6-3.2 2376=100, 1.8/2383=79...(14) HB2 GLN 81 - H LEU 83 far 0 92 0 - 5.6-5.9 HB2 GLU 101 - H GLU 75 far 0 93 0 - 9.6-10.3 HB2 GLN 81 - H GLU 75 far 0 95 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7064 from nnoeabs.peaks (2.59, 7.53, 118.75 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + H GLU 75 OK 100 100 100 100 2.0-2.4 2383=100, 1.8/2376=76...(15) Violated in 0 structures by 0.00 A. Peak 7065 from nnoeabs.peaks (7.94, 7.53, 118.75 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 76 + H GLU 75 OK 100 100 100 100 2.6-2.7 7072=100, 4.6/7061=51...(9) HD22 ASN 85 - H LEU 83 far 0 70 0 - 4.8-6.7 Violated in 0 structures by 0.00 A. Peak 7067 from nnoeabs.peaks (7.94, 7.94, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + H VAL 76 OK 100 100 - 100 Peak 7068 from nnoeabs.peaks (4.18, 7.94, 119.98 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + H VAL 76 OK 100 100 100 100 4.4-4.7 10923/2389=74...(7) Violated in 0 structures by 0.00 A. Peak 7069 from nnoeabs.peaks (3.81, 7.94, 119.98 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 73 + H VAL 76 OK 100 100 100 100 3.4-3.7 2325=86, 9960/2406=76...(8) HB2 PHE 79 - H VAL 76 far 0 90 0 - 4.9-5.4 HA LYS 98 - H VAL 76 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 7072 from nnoeabs.peaks (7.53, 7.94, 119.98 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + H VAL 76 OK 100 100 100 100 2.6-2.7 7065=96, 7061/4.6=50...(9) HD21 ASN 78 - H VAL 76 far 0 75 0 - 6.2-6.7 HZ2 TRP 42 - H VAL 76 far 0 87 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 7074 from nnoeabs.peaks (2.27, 7.94, 119.98 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 75 + H VAL 76 OK 99 100 100 99 2.3-2.6 4.6=62, 10501/2406=60...(11) HB3 GLU 75 + H VAL 76 OK 99 100 100 99 3.5-3.8 4.6=62, 3.0/2389=46...(10) HG2 GLN 72 - H VAL 76 far 0 87 0 - 5.8-6.0 HB3 GLN 72 - H VAL 76 far 0 99 0 - 6.3-6.6 HG3 GLU 101 - H VAL 76 far 0 98 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 7075 from nnoeabs.peaks (2.27, 7.94, 119.98 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + H VAL 76 OK 99 100 100 99 2.3-2.6 4.6=62, 10501/2406=60...(11) * HB3 GLU 75 + H VAL 76 OK 99 100 100 99 3.5-3.8 4.6=62, 3.0/2389=46...(10) HG2 GLN 72 - H VAL 76 far 0 88 0 - 5.8-6.0 HB3 GLN 72 - H VAL 76 far 0 100 0 - 6.3-6.6 HG3 GLU 101 - H VAL 76 far 0 98 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 7078 from nnoeabs.peaks (3.52, 7.94, 119.98 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + H VAL 76 OK 100 100 100 100 2.8-2.8 3.0=100 HA THR 74 - H VAL 76 far 0 85 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 7079 from nnoeabs.peaks (1.85, 7.94, 119.98 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 76 + H VAL 76 OK 100 100 100 100 2.5-2.6 2400=100, 2.1/2406=76...(12) HB3 LEU 12 - H VAL 76 far 0 95 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 7080 from nnoeabs.peaks (0.29, 7.94, 119.98 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + H VAL 76 OK 100 100 100 100 1.9-2.3 2406=100, 2.1/2400=66...(15) QG1 VAL 21 - H VAL 76 far 0 96 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 7081 from nnoeabs.peaks (0.94, 7.94, 119.98 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 76 + H VAL 76 OK 100 100 100 100 3.8-3.8 3.9=100 QG2 THR 74 - H VAL 76 far 0 91 0 - 5.1-5.3 QG1 VAL 14 - H VAL 76 far 0 100 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 7082 from nnoeabs.peaks (8.35, 7.94, 119.98 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 77 + H VAL 76 OK 100 100 100 100 2.7-2.9 7089=100, 7091/2400=58...(5) H ALA 73 - H VAL 76 far 0 70 0 - 4.9-5.1 H VAL 103 - H VAL 76 far 0 82 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 7084 from nnoeabs.peaks (8.35, 8.35, 120.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 77 + H ILE 77 OK 100 100 - 100 Peak 7086 from nnoeabs.peaks (3.54, 8.35, 120.11 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HA THR 74 + H ILE 77 OK 99 100 100 99 3.6-4.0 2338/7095=66...(8) HA VAL 76 + H ILE 77 OK 85 85 100 100 3.5-3.6 3.6=100 HA TRP 48 - H ILE 77 far 0 65 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 7089 from nnoeabs.peaks (7.94, 8.35, 120.11 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 76 + H ILE 77 OK 99 100 100 99 2.7-2.9 7082=93, 2400/7091=56...(5) Violated in 0 structures by 0.00 A. Peak 7090 from nnoeabs.peaks (3.52, 8.35, 120.11 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 76 + H ILE 77 OK 100 100 100 100 3.5-3.6 3.6=100 HA THR 74 + H ILE 77 OK 83 85 100 97 3.6-4.0 2338/7095=55...(8) Violated in 0 structures by 0.00 A. Peak 7091 from nnoeabs.peaks (1.85, 8.35, 120.11 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 76 + H ILE 77 OK 100 100 100 100 2.2-2.6 2405=99, 2.1/2417=70...(6) HB3 LEU 12 - H ILE 77 far 0 95 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 7092 from nnoeabs.peaks (0.29, 8.35, 120.11 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + H ILE 77 OK 100 100 100 100 3.7-3.8 2411=97, 2.1/2417=79...(8) QG1 VAL 21 - H ILE 77 far 0 96 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 7093 from nnoeabs.peaks (0.94, 8.35, 120.11 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 76 + H ILE 77 OK 100 100 100 100 3.2-3.5 2417=100, 2.1/7091=81...(8) QG2 THR 74 - H ILE 77 far 0 91 0 - 4.7-5.2 QG1 VAL 14 - H ILE 77 far 0 100 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 7094 from nnoeabs.peaks (3.40, 8.35, 120.11 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 77 + H ILE 77 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 TRP 48 - H ILE 77 far 0 100 0 - 6.2-8.7 Violated in 0 structures by 0.00 A. Peak 7095 from nnoeabs.peaks (1.46, 8.35, 120.11 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 77 + H ILE 77 OK 100 100 100 100 2.5-2.6 2430=81, 2.1/2438=58...(10) QB ALA 47 - H ILE 77 far 0 70 0 - 6.0-6.3 HB3 LEU 51 - H ILE 77 far 0 88 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 7096 from nnoeabs.peaks (-0.33, 8.35, 120.11 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + H ILE 77 OK 100 100 100 100 3.8-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 7097 from nnoeabs.peaks (0.50, 8.35, 120.11 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + H ILE 77 OK 100 100 100 100 3.3-3.5 2446=88, 1.8/7098=81...(9) QG2 VAL 14 - H ILE 77 far 0 100 0 - 4.9-5.4 QD2 LEU 51 - H ILE 77 far 0 88 0 - 6.8-7.3 HG3 LYS 98 - H ILE 77 far 0 85 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 7098 from nnoeabs.peaks (1.57, 8.35, 120.11 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 77 + H ILE 77 OK 100 100 100 100 2.0-2.3 2454=79, 2.1/7099=70...(9) HB2 LEU 70 - H ILE 77 far 0 71 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7099 from nnoeabs.peaks (0.58, 8.35, 120.11 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + H ILE 77 OK 100 100 100 100 3.5-3.7 2462=99, 2.1/7098=68...(10) QD1 LEU 83 - H ILE 77 far 0 96 0 - 7.9-8.8 QD2 LEU 83 - H ILE 77 far 0 88 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 7100 from nnoeabs.peaks (8.45, 8.35, 120.11 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 78 + H ILE 77 OK 100 100 100 100 2.4-2.8 7107=100, 3.9/2438=45...(6) H THR 74 - H ILE 77 far 0 91 0 - 4.9-5.1 H TRP 48 - H ILE 77 far 0 59 0 - 7.3-7.8 H ASP 82 - H ILE 77 far 0 99 0 - 8.0-8.4 H ALA 22 - H ILE 77 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 7102 from nnoeabs.peaks (8.45, 8.45, 116.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 78 + H ASN 78 OK 100 100 - 100 H LEU 55 + H LEU 55 OK 97 97 - 100 Peak 7104 from nnoeabs.peaks (4.05, 8.45, 116.32 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 75 + H ASN 78 OK 100 100 100 100 3.3-3.7 2357=96, 2359/2486=47...(9) HA GLU 54 + H LEU 55 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7106 from nnoeabs.peaks (3.52, 8.45, 116.32 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 76 + H ASN 78 OK 99 100 100 99 4.1-4.4 3.6/6694=82...(4) HA THR 74 + H ASN 78 OK 80 85 100 94 3.8-4.3 2338/7109=59...(5) HA GLU 56 - H LEU 55 far 0 82 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 7107 from nnoeabs.peaks (8.35, 8.45, 116.32 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.94: * H ILE 77 + H ASN 78 OK 94 100 100 94 2.4-2.8 7100=75, 2438/3.9=37...(6) H ASP 53 - H LEU 55 far 0 59 0 - 4.2-4.6 H ALA 73 - H ASN 78 far 0 70 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 7109 from nnoeabs.peaks (1.46, 8.45, 116.32 ppm; 4.23 A): 1 out of 8 assignments used, quality = 0.98: * HB ILE 77 + H ASN 78 OK 98 100 100 98 2.7-2.9 2437=85, 7095/7107=67...(5) QB ALA 57 - H LEU 55 far 0 89 0 - 4.7-4.9 HB3 LEU 51 - H LEU 55 far 0 85 0 - 5.7-6.1 HG LEU 70 - H LEU 55 far 0 67 0 - 5.9-6.6 QB ALA 47 - H ASN 78 far 0 70 0 - 7.3-7.6 HG3 LYS 58 - H LEU 55 far 0 98 0 - 7.4-7.7 HB2 LEU 36 - H LEU 55 far 0 99 0 - 8.9-9.4 QB ALA 47 - H LEU 55 far 0 67 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 7110 from nnoeabs.peaks (-0.33, 8.45, 116.32 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + H ASN 78 OK 100 100 100 100 3.5-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 7112 from nnoeabs.peaks (1.57, 8.45, 116.32 ppm; 3.56 A): 1 out of 9 assignments used, quality = 0.72: HB2 LEU 55 + H LEU 55 OK 72 72 100 100 2.5-2.6 4.0=71, 1.8/6704=67...(12) ! HG13 ILE 77 - H ASN 78 far 0 100 0 - 4.2-4.3 HB2 ARG 66 - H LEU 55 far 0 93 0 - 4.9-5.5 HB3 LYS 58 - H LEU 55 far 0 89 0 - 5.9-6.1 HG LEU 36 - H LEU 55 far 0 98 0 - 6.1-6.7 HB2 LEU 70 - H LEU 55 far 0 69 0 - 8.6-9.2 HG13 ILE 67 - H LEU 55 far 0 82 0 - 9.7-10.3 HB3 LEU 83 - H ASN 78 far 0 96 0 - 9.9-10.3 QB ALA 62 - H LEU 55 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 7114 from nnoeabs.peaks (4.38, 8.45, 116.32 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 78 + H ASN 78 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 82 - H ASN 78 far 0 65 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 7115 from nnoeabs.peaks (2.84, 8.45, 116.32 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 78 + H ASN 78 OK 100 100 100 100 2.2-3.6 4.1=100 HE2 LYS 58 - H LEU 55 far 0 89 0 - 5.2-6.8 Violated in 0 structures by 0.00 A. Peak 7116 from nnoeabs.peaks (2.90, 8.45, 116.32 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 78 + H ASN 78 OK 100 100 100 100 2.2-3.5 4.1=100 HE2 LYS 58 - H LEU 55 far 0 57 0 - 5.2-6.8 HD3 ARG 66 - H LEU 55 far 0 99 0 - 5.4-7.0 HB3 ASP 82 - H ASN 78 far 0 63 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 7119 from nnoeabs.peaks (8.16, 8.45, 116.32 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 79 + H ASN 78 OK 100 100 100 100 2.4-2.6 7138=100, 7141/2486=56...(11) H LEU 70 - H LEU 55 far 0 95 0 - 8.4-9.0 HE3 TRP 42 - H ASN 78 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 7121 from nnoeabs.peaks (7.57, 7.57, 111.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 78 + HD21 ASN 78 OK 100 100 - 100 Peak 7122 from nnoeabs.peaks (8.45, 7.57, 111.17 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 78 + HD21 ASN 78 OK 100 100 100 100 4.1-4.5 7128/1.7=75, 2.9/2474=74...(8) H THR 74 - HD21 ASN 78 far 0 91 0 - 6.4-6.9 H ASP 82 - HD21 ASN 78 far 0 99 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 7124 from nnoeabs.peaks (2.84, 7.57, 111.17 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HD21 ASN 78 OK 100 100 100 100 2.5-2.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 7125 from nnoeabs.peaks (2.90, 7.57, 111.17 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HD21 ASN 78 OK 100 100 100 100 2.3-2.6 3.5=100 HB3 ASP 82 - HD21 ASN 78 far 0 63 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 7126 from nnoeabs.peaks (6.75, 7.57, 111.17 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 78 + HD21 ASN 78 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7127 from nnoeabs.peaks (6.75, 6.75, 111.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 78 + HD22 ASN 78 OK 100 100 - 100 Peak 7128 from nnoeabs.peaks (8.45, 6.75, 111.17 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 78 + HD22 ASN 78 OK 100 100 100 100 4.7-5.0 7122/1.7=86, 2478/3.5=78...(7) H THR 74 - HD22 ASN 78 far 0 91 0 - 6.5-6.9 H ASP 82 - HD22 ASN 78 far 0 99 0 - 8.4-8.9 H TRP 48 - HD22 ASN 78 far 0 59 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 7130 from nnoeabs.peaks (2.84, 6.75, 111.17 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HD22 ASN 78 OK 100 100 100 100 3.6-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 7131 from nnoeabs.peaks (2.90, 6.75, 111.17 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HD22 ASN 78 OK 100 100 100 100 3.5-3.6 3.5=100 HB3 ASP 82 - HD22 ASN 78 far 0 63 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 7132 from nnoeabs.peaks (7.57, 6.75, 111.17 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 78 + HD22 ASN 78 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 75 - HD22 ASN 78 far 0 75 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 7133 from nnoeabs.peaks (8.16, 8.16, 121.94 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H PHE 79 + H PHE 79 OK 100 100 - 100 H VAL 6 + H VAL 6 OK 54 54 - 100 H LEU 109 + H LEU 109 OK 40 40 - 100 Peak 7134 from nnoeabs.peaks (4.05, 8.16, 121.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 75 + H PHE 79 OK 100 100 100 100 3.7-4.4 10497=100, 2359/7141=92...(6) HB THR 8 - H VAL 6 far 2 41 5 - 6.0-8.5 Violated in 0 structures by 0.00 A. Peak 7135 from nnoeabs.peaks (3.52, 8.16, 121.94 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + H PHE 79 OK 100 100 100 100 3.3-3.7 2396=87, 2398/7146=57...(10) HA THR 74 - H PHE 79 far 0 85 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 7136 from nnoeabs.peaks (8.35, 8.16, 121.94 ppm; 4.41 A increased from 4.15 A): 2 out of 3 assignments used, quality = 0.99: * H ILE 77 + H PHE 79 OK 96 100 100 96 4.0-4.3 7107/7138=69...(5) H GLU 110 + H LEU 109 OK 60 64 95 100 2.0-4.6 4.7=86, 7357/3.0=83...(7) H ALA 73 - H PHE 79 far 0 70 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 7137 from nnoeabs.peaks (3.40, 8.16, 121.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 77 + H PHE 79 OK 100 100 100 100 4.2-4.7 3.6/7138=96...(4) HB3 TRP 48 - H PHE 79 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 7138 from nnoeabs.peaks (8.45, 8.16, 121.94 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.97: * H ASN 78 + H PHE 79 OK 97 100 100 97 2.4-2.6 7119=60, 2486/7141=40...(11) H HIS 7 - H VAL 6 far 3 51 5 - 2.6-4.6 H ASP 82 - H PHE 79 far 0 99 0 - 4.7-5.0 H THR 74 - H PHE 79 far 0 91 0 - 7.6-8.1 H ALA 22 - H LEU 109 far 0 66 0 - 9.1-19.4 Violated in 0 structures by 0.00 A. Peak 7139 from nnoeabs.peaks (4.38, 8.16, 121.94 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 78 + H PHE 79 OK 100 100 100 100 3.5-3.6 3.6=100 HA ASP 82 - H PHE 79 far 0 65 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 7140 from nnoeabs.peaks (2.84, 8.16, 121.94 ppm; 3.80 A): 2 out of 2 assignments used, quality = 0.99: * HB2 ASN 78 + H PHE 79 OK 98 100 100 98 2.9-3.6 1.8/7141=75, 2484=56...(6) HB3 ASN 108 + H LEU 109 OK 36 59 75 82 1.9-4.5 4.2=72, 10735/4.7=29, 3.5/9993=6 Violated in 0 structures by 0.00 A. Peak 7141 from nnoeabs.peaks (2.90, 8.16, 121.94 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.96: * HB3 ASN 78 + H PHE 79 OK 96 100 100 96 2.6-3.6 2492=62, 1.8/7140=54...(6) HB3 ASP 82 - H PHE 79 far 0 63 0 - 4.8-6.3 HE3 LYS 88 - H PHE 79 far 0 93 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 7144 from nnoeabs.peaks (4.74, 8.16, 121.94 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 79 + H PHE 79 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7145 from nnoeabs.peaks (3.79, 8.16, 121.94 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.98: * HB2 PHE 79 + H PHE 79 OK 98 100 100 98 2.2-2.5 1.8/7146=66, 2502=55...(10) HA TRP 80 - H PHE 79 far 0 94 0 - 5.1-5.4 HB2 SER 105 - H LEU 109 far 0 53 0 - 6.6-12.6 HB3 SER 105 - H LEU 109 far 0 52 0 - 7.2-12.5 HA ALA 73 - H PHE 79 far 0 90 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 7146 from nnoeabs.peaks (3.67, 8.16, 121.94 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 79 + H PHE 79 OK 99 100 100 99 2.6-2.9 1.8/7145=75, 2511=58...(7) HB3 SER 9 - H VAL 6 far 0 54 0 - 8.2-12.4 HA LEU 83 - H PHE 79 far 0 92 0 - 8.9-9.3 HB2 SER 9 - H VAL 6 far 0 52 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 7147 from nnoeabs.peaks (7.68, 8.16, 121.94 ppm; 4.19 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 79 + H PHE 79 OK 100 100 100 100 3.9-4.2 2.4/7145=87, 2.4/7146=84...(8) H LYS 84 - H PHE 79 far 0 85 0 - 8.4-8.6 HE3 TRP 16 - H PHE 79 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 7150 from nnoeabs.peaks (8.88, 8.16, 121.94 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: * H TRP 80 + H PHE 79 OK 99 100 100 99 2.5-2.8 7156=93, 7159/7146=42...(9) H ALA 64 - H VAL 6 far 0 36 0 - 9.3-16.3 H SER 105 - H LEU 109 far 0 57 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 7151 from nnoeabs.peaks (8.88, 8.88, 119.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + H TRP 80 OK 100 100 - 100 Peak 7152 from nnoeabs.peaks (3.52, 8.88, 119.68 ppm; 4.30 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + H TRP 80 OK 100 100 100 100 3.8-4.3 9924=70, 7135/7150=64...(10) HA THR 74 - H TRP 80 far 0 85 0 - 7.7-8.4 Violated in 1 structures by 0.00 A. Peak 7153 from nnoeabs.peaks (3.40, 8.88, 119.68 ppm; 4.01 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.98: * HA ILE 77 + H TRP 80 OK 98 100 100 98 3.5-3.8 2426=61, 2428/7165=55...(7) Violated in 0 structures by 0.00 A. Peak 7154 from nnoeabs.peaks (8.45, 8.88, 119.68 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: H ASP 82 + H TRP 80 OK 97 99 100 97 3.8-4.3 10392/2.9=62, 10616=57...(5) * H ASN 78 + H TRP 80 OK 97 100 100 97 4.0-4.3 7138/7150=77...(5) H ALA 22 - H TRP 80 far 0 100 0 - 9.2-10.4 H THR 74 - H TRP 80 far 0 91 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7156 from nnoeabs.peaks (8.16, 8.88, 119.68 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 79 + H TRP 80 OK 100 100 100 100 2.5-2.8 7150=100, 7146/7159=44...(9) HE3 TRP 42 - H TRP 80 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 7157 from nnoeabs.peaks (4.74, 8.88, 119.68 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + H TRP 80 OK 100 100 100 100 3.5-3.6 3.6=100 HA TRP 16 - H TRP 80 far 0 77 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 7158 from nnoeabs.peaks (3.79, 8.88, 119.68 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.94: HA TRP 80 + H TRP 80 OK 94 94 100 100 2.8-2.8 2.9=100 ! HB2 PHE 79 - H TRP 80 far 0 100 0 - 3.5-3.8 HA ALA 73 - H TRP 80 far 0 90 0 - 8.4-8.8 HA LYS 84 - H TRP 80 far 0 96 0 - 9.0-9.4 HB3 TRP 16 - H TRP 80 far 0 99 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 7159 from nnoeabs.peaks (3.67, 8.88, 119.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: * HB3 PHE 79 + H TRP 80 OK 99 100 100 99 2.3-2.7 7146/7150=60, 2518=59...(8) HA LEU 83 - H TRP 80 far 0 92 0 - 7.5-7.8 HA GLN 96 - H TRP 80 far 0 79 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 7160 from nnoeabs.peaks (7.68, 8.88, 119.68 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 79 + H TRP 80 OK 100 100 100 100 3.7-4.2 4.5=79, 2.4/7159=75...(13) HE3 TRP 16 - H TRP 80 far 0 100 0 - 6.6-7.4 H LYS 84 - H TRP 80 far 0 85 0 - 6.6-7.0 Violated in 1 structures by 0.00 A. Peak 7163 from nnoeabs.peaks (3.77, 8.88, 119.68 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HA TRP 80 + H TRP 80 OK 100 100 100 100 2.8-2.8 2.9=100 HB2 PHE 79 - H TRP 80 poor 19 94 20 - 3.5-3.8 HA LYS 84 - H TRP 80 far 0 70 0 - 9.0-9.4 HB3 TRP 16 - H TRP 80 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 7164 from nnoeabs.peaks (3.24, 8.88, 119.68 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + H TRP 80 OK 100 100 100 100 2.5-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7165 from nnoeabs.peaks (3.47, 8.88, 119.68 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: * HB3 TRP 80 + H TRP 80 OK 98 100 100 98 2.4-2.6 3.6=88, 2428/7153=36...(7) HA ALA 95 - H TRP 80 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 7167 from nnoeabs.peaks (7.30, 8.88, 119.68 ppm; 4.80 A increased from 4.52 A): 1 out of 8 assignments used, quality = 0.95: * HE3 TRP 80 + H TRP 80 OK 95 100 100 95 4.4-4.8 4.2/7165=69, 5.9=53...(4) QE PHE 79 - H TRP 80 far 0 100 0 - 5.7-6.2 QE PHE 104 - H TRP 80 far 0 99 0 - 6.1-7.5 QD PHE 99 - H TRP 80 far 0 100 0 - 6.1-6.8 HH2 TRP 42 - H TRP 80 far 0 87 0 - 6.6-7.8 HE22 GLN 81 - H TRP 80 far 0 71 0 - 7.6-9.6 HE22 GLN 86 - H TRP 80 far 0 81 0 - 7.7-8.5 HZ3 TRP 42 - H TRP 80 far 0 65 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 7171 from nnoeabs.peaks (8.27, 8.27, 119.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + H ALA 93 OK 100 100 - 100 Peak 7172 from nnoeabs.peaks (4.01, 8.27, 119.85 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + H ALA 93 OK 100 100 100 100 2.8-2.8 3.0=100 HA2 GLY 106 - H ALA 93 far 0 100 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 7173 from nnoeabs.peaks (1.31, 8.27, 119.85 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 93 + H ALA 93 OK 100 100 100 100 2.0-2.2 2.9=100 HB3 LYS 98 - H ALA 93 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 7174 from nnoeabs.peaks (7.65, 8.27, 119.85 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + H ALA 93 OK 100 100 100 100 2.7-2.9 7177=100, 7179/2.9=85...(6) HE3 TRP 16 - H ALA 93 far 0 70 0 - 7.4-9.3 HE22 GLN 96 - H ALA 93 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 7176 from nnoeabs.peaks (7.65, 7.65, 119.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 94 + H GLU 94 OK 100 100 - 100 Peak 7177 from nnoeabs.peaks (8.27, 7.65, 119.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.98: * H ALA 93 + H GLU 94 OK 98 100 100 98 2.7-2.9 7174=78, 2.9/7179=76...(6) Violated in 0 structures by 0.00 A. Peak 7178 from nnoeabs.peaks (4.01, 7.65, 119.59 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 93 + H GLU 94 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7179 from nnoeabs.peaks (1.31, 7.65, 119.59 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.98: * QB ALA 93 + H GLU 94 OK 98 100 100 98 2.2-2.6 2587=81, 10095/3.0=36...(8) HB3 LYS 98 - H GLU 94 far 0 100 0 - 6.7-8.3 HG LEU 83 - H GLU 94 far 0 59 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 7180 from nnoeabs.peaks (3.87, 7.65, 119.59 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + H GLU 94 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7181 from nnoeabs.peaks (1.98, 7.65, 119.59 ppm; 3.69 A increased from 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 94 + H GLU 94 OK 100 100 100 100 3.6-3.6 3.9=87, 3.0/7184=62...(9) HB ILE 90 - H GLU 94 far 5 100 5 - 3.8-4.6 HG13 ILE 90 - H GLU 94 far 0 84 0 - 4.8-6.5 HB3 GLN 89 - H GLU 94 far 0 84 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 7182 from nnoeabs.peaks (2.15, 7.65, 119.59 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 94 + H GLU 94 OK 98 100 100 99 2.0-2.6 2609=57, 1.8/7184=54...(11) * HB3 GLU 94 + H GLU 94 OK 96 100 100 96 2.4-2.7 1632=46, 1.8/7181=45...(11) HG12 ILE 90 - H GLU 94 far 0 96 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 7183 from nnoeabs.peaks (2.15, 7.65, 119.59 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + H GLU 94 OK 99 100 100 99 2.0-2.6 2609=57, 1.8/7184=54...(11) HB3 GLU 94 + H GLU 94 OK 96 100 100 96 2.4-2.7 1632=46, 1.8/7181=45...(11) HG12 ILE 90 - H GLU 94 far 0 99 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 7184 from nnoeabs.peaks (2.25, 7.65, 119.59 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 94 + H GLU 94 OK 100 100 100 100 2.9-3.4 2616=80, 1.8/2609=67...(9) HG2 GLN 96 - H GLU 94 far 0 98 0 - 6.4-7.7 HG3 GLN 89 - H GLU 94 far 0 95 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 7185 from nnoeabs.peaks (7.54, 7.65, 119.59 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 95 + H GLU 94 OK 99 100 100 99 2.5-2.9 7190=88, 2601/7181=33...(9) Violated in 0 structures by 0.00 A. Peak 7186 from nnoeabs.peaks (7.97, 7.65, 119.59 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H GLU 94 OK 100 100 100 100 4.0-4.3 7201=100, 7203/7185=78...(5) Violated in 0 structures by 0.00 A. Peak 7187 from nnoeabs.peaks (7.54, 7.54, 124.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 7190 from nnoeabs.peaks (7.65, 7.54, 124.41 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + H ALA 95 OK 100 100 100 100 2.5-2.9 7185=100, 7181/2601=36...(9) HE3 TRP 16 - H ALA 95 far 0 70 0 - 6.2-7.3 HE22 GLN 96 - H ALA 95 far 0 100 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 7191 from nnoeabs.peaks (3.87, 7.54, 124.41 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + H ALA 95 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 7192 from nnoeabs.peaks (1.98, 7.54, 124.41 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 94 + H ALA 95 OK 100 100 100 100 3.2-3.9 4.2=100 HB ILE 90 - H ALA 95 poor 20 100 20 - 3.9-5.3 HG13 ILE 90 - H ALA 95 far 8 84 10 - 4.4-6.2 Violated in 0 structures by 0.00 A. Peak 7193 from nnoeabs.peaks (2.15, 7.54, 124.41 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 94 + H ALA 95 OK 100 100 100 100 2.4-2.9 2608=94, 1.8/2601=73...(8) HG2 GLU 94 - H ALA 95 far 15 100 15 - 3.9-4.6 HG12 ILE 90 - H ALA 95 far 0 96 0 - 5.0-6.5 HB VAL 102 - H ALA 95 far 0 59 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 7194 from nnoeabs.peaks (2.15, 7.54, 124.41 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 94 + H ALA 95 OK 100 100 100 100 2.4-2.9 2608=94, 1.8/2601=73...(8) ! HG2 GLU 94 - H ALA 95 far 15 100 15 - 3.9-4.6 HG12 ILE 90 - H ALA 95 far 0 99 0 - 5.0-6.5 Violated in 0 structures by 0.00 A. Peak 7196 from nnoeabs.peaks (3.47, 7.54, 124.41 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + H ALA 95 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7197 from nnoeabs.peaks (-0.02, 7.54, 124.41 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 7198 from nnoeabs.peaks (7.97, 7.54, 124.41 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H ALA 95 OK 100 100 100 100 2.5-2.8 7203=100, 7205/2.9=62...(4) Violated in 0 structures by 0.00 A. Peak 7199 from nnoeabs.peaks (7.97, 7.97, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H GLN 96 OK 100 100 - 100 Peak 7200 from nnoeabs.peaks (4.01, 7.97, 115.44 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 93 + H GLN 96 OK 99 100 100 99 3.3-3.7 2581=72, 2583/7208=62...(6) HA2 GLY 106 - H GLN 96 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 7201 from nnoeabs.peaks (7.65, 7.97, 115.44 ppm; 4.37 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 94 + H GLN 96 OK 99 100 100 99 4.0-4.3 7186=77, 7185/7203=69...(5) HE22 GLN 96 - H GLN 96 far 0 100 0 - 4.5-5.9 HE3 TRP 16 - H GLN 96 far 0 70 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 7203 from nnoeabs.peaks (7.54, 7.97, 115.44 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 95 + H GLN 96 OK 99 100 100 99 2.5-2.8 7198=92, 2.9/7205=59...(4) Violated in 0 structures by 0.00 A. Peak 7204 from nnoeabs.peaks (3.47, 7.97, 115.44 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + H GLN 96 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7205 from nnoeabs.peaks (-0.02, 7.97, 115.44 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: * QB ALA 95 + H GLN 96 OK 99 100 100 99 2.7-2.9 3.7=96, 2.9/7203=55 Violated in 0 structures by 0.00 A. Peak 7206 from nnoeabs.peaks (3.70, 7.97, 115.44 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 96 + H GLN 96 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 97 - H GLN 96 far 0 77 0 - 5.0-5.4 HB3 PHE 79 - H GLN 96 far 0 79 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 7207 from nnoeabs.peaks (1.72, 7.97, 115.44 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 96 + H GLN 96 OK 100 100 100 100 3.0-3.5 4.0=78, 1.8/7208=78...(7) Violated in 0 structures by 0.00 A. Peak 7208 from nnoeabs.peaks (1.87, 7.97, 115.44 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.99: * HB3 GLN 96 + H GLN 96 OK 99 100 100 99 2.1-2.2 4.0=70, 1.8/7207=69...(7) Violated in 0 structures by 0.00 A. Peak 7209 from nnoeabs.peaks (2.27, 7.97, 115.44 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.90: * HG2 GLN 96 + H GLN 96 OK 90 100 90 100 3.0-4.4 2660=77, 1.8/7210=73...(7) HG3 GLU 94 - H GLN 96 far 0 98 0 - 6.0-6.3 Violated in 2 structures by 0.03 A. Peak 7210 from nnoeabs.peaks (2.20, 7.97, 115.44 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + H GLN 96 OK 100 100 100 100 3.6-4.2 2669=86, 1.8/7209=79...(8) HB VAL 102 - H GLN 96 far 0 99 0 - 6.9-7.7 Violated in 2 structures by 0.00 A. Peak 7213 from nnoeabs.peaks (7.43, 7.97, 115.44 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 97 + H GLN 96 OK 99 100 100 99 2.3-2.8 7231=90, 4.1/7208=45...(7) HZ3 TRP 16 - H GLN 96 far 0 96 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 7214 from nnoeabs.peaks (7.92, 7.92, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 96 + HE21 GLN 96 OK 100 100 - 100 Peak 7219 from nnoeabs.peaks (2.27, 7.92, 117.56 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 96 + HE21 GLN 96 OK 100 100 100 100 3.4-3.5 3.5=100 HG2 GLU 101 - HE21 GLN 96 far 0 95 0 - 7.9-10.0 HG3 GLU 101 - HE21 GLN 96 far 0 94 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 7220 from nnoeabs.peaks (2.20, 7.92, 117.56 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HE21 GLN 96 OK 100 100 100 100 3.7-4.1 3.5=100 HB VAL 102 + HE21 GLN 96 OK 21 99 40 53 4.3-6.4 9012/11260=52 Violated in 0 structures by 0.00 A. Peak 7221 from nnoeabs.peaks (7.64, 7.92, 117.56 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 96 + HE21 GLN 96 OK 100 100 100 100 1.7-1.7 1.7=100 H GLU 94 - HE21 GLN 96 far 0 100 0 - 9.7-10.5 HD21 ASN 108 - HE21 GLN 96 far 0 100 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 7222 from nnoeabs.peaks (7.64, 7.64, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 96 + HE22 GLN 96 OK 100 100 - 100 Peak 7227 from nnoeabs.peaks (2.27, 7.64, 117.56 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 96 + HE22 GLN 96 OK 100 100 100 100 2.1-2.4 3.5=100 HG3 GLU 101 - HE22 GLN 96 far 0 94 0 - 8.2-10.0 HG2 GLU 101 - HE22 GLN 96 far 0 95 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 7228 from nnoeabs.peaks (2.20, 7.64, 117.56 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HE22 GLN 96 OK 100 100 100 100 2.7-3.5 3.5=100 HB VAL 102 - HE22 GLN 96 far 10 99 10 - 3.6-5.7 Violated in 0 structures by 0.00 A. Peak 7229 from nnoeabs.peaks (7.92, 7.64, 117.56 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 96 + HE22 GLN 96 OK 100 100 100 100 1.7-1.7 1.7=100 H VAL 76 - HE22 GLN 96 far 0 85 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 7230 from nnoeabs.peaks (7.43, 7.43, 103.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + H GLY 97 OK 100 100 - 100 Peak 7231 from nnoeabs.peaks (7.97, 7.43, 103.99 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + H GLY 97 OK 100 100 100 100 2.3-2.8 7213=100, 7208/4.1=48...(7) Violated in 0 structures by 0.00 A. Peak 7232 from nnoeabs.peaks (3.70, 7.43, 103.99 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.99: * HA GLN 96 + H GLY 97 OK 98 100 100 98 3.5-3.6 3.6=94, 3.0/7213=49...(6) HA2 GLY 97 + H GLY 97 OK 77 77 100 100 2.8-2.9 3.0=100 HB3 PHE 79 - H GLY 97 far 0 79 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 7233 from nnoeabs.peaks (1.72, 7.43, 103.99 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 96 + H GLY 97 OK 100 100 100 100 2.6-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 7234 from nnoeabs.peaks (1.87, 7.43, 103.99 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 96 + H GLY 97 OK 100 100 100 100 2.6-3.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 7235 from nnoeabs.peaks (2.27, 7.43, 103.99 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 96 + H GLY 97 OK 100 100 100 100 3.8-4.9 4.9=100 HG3 GLU 94 - H GLY 97 far 5 98 5 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 7236 from nnoeabs.peaks (2.20, 7.43, 103.99 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + H GLY 97 OK 100 100 100 100 3.4-5.3 4.9=100 HB VAL 102 - H GLY 97 far 0 99 0 - 7.8-8.8 Violated in 1 structures by 0.00 A. Peak 7239 from nnoeabs.peaks (3.67, 7.43, 103.99 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 97 + H GLY 97 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 96 - H GLY 97 far 0 77 0 - 3.5-3.6 HB3 PHE 79 - H GLY 97 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 7240 from nnoeabs.peaks (3.77, 7.43, 103.99 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 97 + H GLY 97 OK 100 100 100 100 2.3-2.3 3.0=100 HB3 TRP 16 - H GLY 97 far 0 99 0 - 9.3-11.0 HB2 PHE 79 - H GLY 97 far 0 91 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 7241 from nnoeabs.peaks (7.11, 7.43, 103.99 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H GLY 97 OK 100 100 100 100 2.3-2.9 7243=100, 10142/10141=36 Violated in 0 structures by 0.00 A. Peak 7242 from nnoeabs.peaks (7.11, 7.11, 120.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H LYS 98 OK 100 100 - 100 Peak 7243 from nnoeabs.peaks (7.43, 7.11, 120.34 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.89: * H GLY 97 + H LYS 98 OK 89 100 100 89 2.3-2.9 7241=84, 10141/10142=31 HZ3 TRP 16 - H LYS 98 far 0 96 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 7244 from nnoeabs.peaks (3.67, 7.11, 120.34 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 97 + H LYS 98 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLN 96 - H LYS 98 far 0 77 0 - 3.8-4.6 HB3 PHE 79 - H LYS 98 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 7245 from nnoeabs.peaks (3.77, 7.11, 120.34 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 97 + H LYS 98 OK 100 100 100 100 2.7-3.1 3.6=100 HB2 PHE 79 - H LYS 98 far 0 91 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 7246 from nnoeabs.peaks (3.81, 7.11, 120.34 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 98 + H LYS 98 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 PHE 79 - H LYS 98 far 0 90 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 7247 from nnoeabs.peaks (1.15, 7.11, 120.34 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LYS 98 + H LYS 98 OK 99 100 100 99 2.2-2.9 2696=88, 1.8/7248=72...(10) HD3 LYS 98 - H LYS 98 far 0 71 0 - 4.6-5.3 HB VAL 14 - H LYS 98 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 7248 from nnoeabs.peaks (1.31, 7.11, 120.34 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 98 + H LYS 98 OK 100 100 100 100 2.3-2.9 2706=97, 1.8/7247=68...(9) QB ALA 93 - H LYS 98 far 0 100 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 7249 from nnoeabs.peaks (0.25, 7.11, 120.34 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + H LYS 98 OK 100 100 100 100 4.4-4.7 4.9=100 QG1 VAL 102 - H LYS 98 far 0 87 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 7250 from nnoeabs.peaks (0.47, 7.11, 120.34 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + H LYS 98 OK 100 100 100 100 4.2-4.4 4.9=100 QG2 VAL 14 - H LYS 98 far 0 82 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 7255 from nnoeabs.peaks (8.85, 8.85, 115.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + H GLU 101 OK 100 100 - 100 Peak 7256 from nnoeabs.peaks (4.50, 8.85, 115.51 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + H GLU 101 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 7257 from nnoeabs.peaks (2.37, 8.85, 115.51 ppm; 3.73 A increased from 2.98 A): 1 out of 3 assignments used, quality = 0.96: HB2 GLU 101 + H GLU 101 OK 96 96 100 100 3.6-3.7 2843=87, 3.0/7267=74...(11) ! HB2 PRO 100 - H GLU 101 far 0 100 0 - 4.2-4.3 HG2 GLU 75 - H GLU 101 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7258 from nnoeabs.peaks (1.99, 8.85, 115.51 ppm; 2.79 A): 1 out of 4 assignments used, quality = 0.57: HG2 PRO 100 + H GLU 101 OK 57 71 100 79 2.5-2.8 2.3/7262=39, 2835=38...(6) ! HB3 PRO 100 - H GLU 101 far 0 100 0 - 3.5-3.6 HG3 PRO 100 - H GLU 101 far 0 71 0 - 4.0-4.2 HB2 GLN 72 - H GLU 101 far 0 100 0 - 5.5-5.8 Violated in 3 structures by 0.00 A. Peak 7259 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.81 A increased from 2.65 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 101 + H GLU 101 OK 91 96 100 94 2.5-2.7 2860/7266=46...(11) * HG2 PRO 100 + H GLU 101 OK 87 100 100 87 2.5-2.8 2835=54, 2.3/7262=40...(6) HB3 PRO 100 - H GLU 101 far 0 71 0 - 3.5-3.6 HG3 PRO 100 - H GLU 101 far 0 100 0 - 4.0-4.2 HB2 GLN 72 - H GLU 101 far 0 77 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 7260 from nnoeabs.peaks (1.96, 8.85, 115.51 ppm; 2.81 A increased from 2.65 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 101 + H GLU 101 OK 91 96 100 94 2.5-2.7 2860/7266=46...(11) HG2 PRO 100 + H GLU 101 OK 87 100 100 87 2.5-2.8 2835=54, 2.3/7262=40...(6) HB3 PRO 100 - H GLU 101 far 0 71 0 - 3.5-3.6 ! HG3 PRO 100 - H GLU 101 far 0 100 0 - 4.0-4.2 HB2 GLN 72 - H GLU 101 far 0 77 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 7261 from nnoeabs.peaks (3.27, 8.85, 115.51 ppm; 4.05 A increased from 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + H GLU 101 OK 100 100 100 100 3.8-3.9 2.3/7258=93, 1.8/7262=87...(6) Violated in 0 structures by 0.00 A. Peak 7262 from nnoeabs.peaks (3.63, 8.85, 115.51 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + H GLU 101 OK 100 100 100 100 2.7-2.7 2.3/7258=82, 2795=76...(6) Violated in 0 structures by 0.00 A. Peak 7263 from nnoeabs.peaks (4.42, 8.85, 115.51 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 101 + H GLU 101 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 103 - H GLU 101 far 0 70 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 7264 from nnoeabs.peaks (2.35, 8.85, 115.51 ppm; 3.73 A increased from 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 101 + H GLU 101 OK 100 100 100 100 3.6-3.7 2843=91, 3.0/7267=74...(11) HB2 PRO 100 - H GLU 101 far 0 96 0 - 4.2-4.3 HG2 GLU 75 - H GLU 101 far 0 93 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7265 from nnoeabs.peaks (1.95, 8.85, 115.51 ppm; 2.81 A increased from 2.65 A): 2 out of 3 assignments used, quality = 0.99: * HB3 GLU 101 + H GLU 101 OK 95 100 100 95 2.5-2.7 2860/7266=48, 2850=42...(11) HG2 PRO 100 + H GLU 101 OK 83 96 100 86 2.5-2.8 2835=52, 2.3/7262=40...(6) HG3 PRO 100 - H GLU 101 far 0 96 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 7266 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 1 out of 7 assignments used, quality = 0.94: HG3 GLU 101 + H GLU 101 OK 94 100 100 94 2.3-2.5 2857=61, 3.0/7257=29...(11) ! HG2 GLU 101 - H GLU 101 far 0 100 0 - 2.9-3.2 HB3 GLN 72 - H GLU 101 far 0 100 0 - 6.1-6.4 HG2 GLN 96 - H GLU 101 far 0 95 0 - 6.4-8.7 HG2 GLN 72 - H GLU 101 far 0 98 0 - 7.3-7.8 HB2 GLU 75 - H GLU 101 far 0 98 0 - 7.6-8.0 HB3 GLU 75 - H GLU 101 far 0 99 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 7267 from nnoeabs.peaks (2.28, 8.85, 115.51 ppm; 2.73 A): 1 out of 7 assignments used, quality = 0.94: * HG3 GLU 101 + H GLU 101 OK 94 100 100 94 2.3-2.5 2864=61, 3.0/7257=29...(11) HG2 GLU 101 - H GLU 101 far 0 100 0 - 2.9-3.2 HB3 GLN 72 - H GLU 101 far 0 100 0 - 6.1-6.4 HG2 GLN 96 - H GLU 101 far 0 94 0 - 6.4-8.7 HG2 GLN 72 - H GLU 101 far 0 99 0 - 7.3-7.8 HB2 GLU 75 - H GLU 101 far 0 98 0 - 7.6-8.0 HB3 GLU 75 - H GLU 101 far 0 98 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 7268 from nnoeabs.peaks (7.76, 8.85, 115.51 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.93: * H VAL 102 + H GLU 101 OK 93 100 100 93 2.4-2.6 7270=52, 2842/3.0=34...(10) H GLN 72 - H GLU 101 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 7269 from nnoeabs.peaks (7.76, 7.76, 123.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 102 + H VAL 102 OK 100 100 - 100 Peak 7270 from nnoeabs.peaks (8.85, 7.76, 123.66 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 101 + H VAL 102 OK 100 100 100 100 2.4-2.6 7268=100, 3.0/2842=54...(10) H LYS 13 - H VAL 102 far 0 100 0 - 8.6-8.8 H SER 105 - H VAL 102 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 7271 from nnoeabs.peaks (4.42, 7.76, 123.66 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 101 + H VAL 102 OK 100 100 100 100 3.1-3.3 3.6=100 HA VAL 103 - H VAL 102 far 0 70 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 7272 from nnoeabs.peaks (2.35, 7.76, 123.66 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 101 + H VAL 102 OK 100 100 100 100 4.2-4.5 4.1=100 HB2 PRO 100 - H VAL 102 far 0 96 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 7273 from nnoeabs.peaks (1.95, 7.76, 123.66 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 101 + H VAL 102 OK 100 100 100 100 3.4-3.9 4.1=100 HG2 PRO 100 - H VAL 102 far 0 96 0 - 4.9-5.1 HG3 PRO 100 - H VAL 102 far 0 96 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 7274 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.80 A increased from 4.27 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLU 101 + H VAL 102 OK 100 100 100 100 4.6-4.8 7266/7268=98...(4) * HG2 GLU 101 + H VAL 102 OK 60 100 60 100 4.8-5.0 2840/2842=91...(5) HG2 GLN 96 - H VAL 102 far 0 95 0 - 5.5-7.2 HB3 GLN 72 - H VAL 102 far 0 100 0 - 6.5-7.0 HG2 GLN 72 - H VAL 102 far 0 98 0 - 6.8-7.3 HB2 GLU 75 - H VAL 102 far 0 98 0 - 7.8-8.6 HB3 GLU 75 - H VAL 102 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 7275 from nnoeabs.peaks (2.28, 7.76, 123.66 ppm; 4.80 A increased from 4.27 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 101 + H VAL 102 OK 100 100 100 100 4.6-4.8 7267/7268=98...(4) HG2 GLU 101 + H VAL 102 OK 60 100 60 100 4.8-5.0 2841/2842=91...(5) HG2 GLN 96 - H VAL 102 far 0 94 0 - 5.5-7.2 HB3 GLN 72 - H VAL 102 far 0 100 0 - 6.5-7.0 HG2 GLN 72 - H VAL 102 far 0 99 0 - 6.8-7.3 HB2 GLU 75 - H VAL 102 far 0 98 0 - 7.8-8.6 HB3 GLU 75 - H VAL 102 far 0 98 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 7276 from nnoeabs.peaks (4.24, 7.76, 123.66 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 102 + H VAL 102 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7277 from nnoeabs.peaks (2.19, 7.76, 123.66 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.98: * HB VAL 102 + H VAL 102 OK 98 100 100 98 2.7-2.8 4.0=80, 2.1/2889=77...(6) HG3 GLN 96 - H VAL 102 far 0 99 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 7278 from nnoeabs.peaks (0.23, 7.76, 123.66 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 102 + H VAL 102 OK 100 100 100 100 3.9-3.9 4.0=100 HG2 LYS 98 - H VAL 102 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 7279 from nnoeabs.peaks (0.84, 7.76, 123.66 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * QG2 VAL 102 + H VAL 102 OK 100 100 100 100 2.4-2.8 2889=100, 2.1/7277=60...(11) QG2 ILE 11 - H VAL 102 far 0 98 0 - 5.6-6.1 QG1 VAL 103 - H VAL 102 far 0 73 0 - 6.4-6.6 QD1 LEU 12 - H VAL 102 far 0 100 0 - 7.5-7.9 HD2 LYS 98 - H VAL 102 far 0 81 0 - 8.5-10.0 QG2 ILE 23 - H VAL 102 far 0 65 0 - 8.9-9.6 QG2 VAL 25 - H VAL 102 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 7281 from nnoeabs.peaks (8.37, 8.37, 126.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 103 + H VAL 103 OK 100 100 - 100 Peak 7283 from nnoeabs.peaks (4.24, 8.37, 126.73 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 102 + H VAL 103 OK 100 100 100 100 2.2-2.2 3.5=100 HA ALA 24 - H VAL 103 far 0 99 0 - 9.1-9.4 HA3 GLY 106 - H VAL 103 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 7285 from nnoeabs.peaks (0.23, 8.37, 126.73 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 102 + H VAL 103 OK 100 100 100 100 2.1-2.5 2888=100, 3.2/2876=68...(7) QB ALA 24 - H VAL 103 far 0 79 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 7286 from nnoeabs.peaks (0.84, 8.37, 126.73 ppm; 3.90 A): 3 out of 8 assignments used, quality = 0.99: QG2 ILE 11 + H VAL 103 OK 90 98 100 92 3.6-4.0 8736=72, 8055/4.0=46 * QG2 VAL 102 + H VAL 103 OK 74 100 75 99 3.9-4.0 4.3=74, 2.1/2888=70...(5) QG1 VAL 103 + H VAL 103 OK 73 73 100 100 3.8-3.8 3.9=100 QD1 LEU 12 - H VAL 103 far 0 100 0 - 5.6-5.9 QG2 VAL 25 - H VAL 103 far 0 99 0 - 6.8-7.2 QG2 ILE 23 - H VAL 103 far 0 65 0 - 7.1-7.6 QD1 LEU 109 - H VAL 103 far 0 100 0 - 9.3-19.4 QD1 LEU 51 - H VAL 103 far 0 94 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7287 from nnoeabs.peaks (4.39, 8.37, 126.73 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 103 + H VAL 103 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLU 101 - H VAL 103 far 0 70 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 7288 from nnoeabs.peaks (1.87, 8.37, 126.73 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * HB VAL 103 + H VAL 103 OK 100 100 100 100 2.5-2.6 2900=100, 2.1/2910=82...(10) HB3 LEU 12 + H VAL 103 OK 67 100 80 84 3.8-4.2 11265/2876=52, 10856=35...(5) HB VAL 76 - H VAL 103 far 0 87 0 - 7.9-8.6 HB3 GLN 96 - H VAL 103 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 7289 from nnoeabs.peaks (0.87, 8.37, 126.73 ppm; 3.56 A): 1 out of 9 assignments used, quality = 0.86: QG2 VAL 103 + H VAL 103 OK 86 87 100 100 2.1-2.5 2905=91, 2.1/2900=60...(10) QG2 ILE 11 - H VAL 103 far 14 92 15 - 3.6-4.0 ! QG1 VAL 103 - H VAL 103 far 0 100 0 - 3.8-3.8 QG2 VAL 102 - H VAL 103 far 0 73 0 - 3.9-4.0 QD1 LEU 12 - H VAL 103 far 0 85 0 - 5.6-5.9 QG2 VAL 25 - H VAL 103 far 0 87 0 - 6.8-7.2 QG1 VAL 69 - H VAL 103 far 0 91 0 - 7.5-7.8 QD1 LEU 109 - H VAL 103 far 0 77 0 - 9.3-19.4 QD1 LEU 51 - H VAL 103 far 0 97 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7290 from nnoeabs.peaks (0.90, 8.37, 126.73 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 103 + H VAL 103 OK 100 100 100 100 2.1-2.5 2910=100, 2.1/2900=61...(10) QG1 VAL 103 - H VAL 103 far 0 87 0 - 3.8-3.8 QG1 VAL 69 - H VAL 103 far 0 100 0 - 7.5-7.8 QD1 LEU 51 - H VAL 103 far 0 61 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 7291 from nnoeabs.peaks (8.86, 8.86, 116.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 105 + H SER 105 OK 100 100 - 100 Peak 7292 from nnoeabs.peaks (5.25, 8.86, 116.56 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 104 + H SER 105 OK 100 100 100 100 2.2-2.4 2921=100, 10731/3.0=37...(8) Violated in 0 structures by 0.00 A. Peak 7293 from nnoeabs.peaks (2.93, 8.86, 116.56 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 104 + H SER 105 OK 100 100 100 100 2.4-3.3 4.4=100 * HB2 PHE 104 + H SER 105 OK 100 100 100 100 3.7-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 7294 from nnoeabs.peaks (2.94, 8.86, 116.56 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + H SER 105 OK 100 100 100 100 2.4-3.3 4.4=100 HB2 PHE 104 + H SER 105 OK 100 100 100 100 3.7-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 7298 from nnoeabs.peaks (4.67, 8.86, 116.56 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * HA SER 105 + H SER 105 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 108 - H SER 105 far 0 93 0 - 9.0-12.2 HA LEU 12 - H SER 105 far 0 96 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 7299 from nnoeabs.peaks (3.81, 8.86, 116.56 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 105 + H SER 105 OK 100 100 100 100 2.3-2.8 3.9=100 * HB2 SER 105 + H SER 105 OK 100 100 100 100 2.4-3.9 3.9=100 HB3 TRP 16 - H SER 105 far 0 71 0 - 4.5-5.3 HB3 SER 107 - H SER 105 far 0 63 0 - 6.8-11.0 Violated in 0 structures by 0.00 A. Peak 7300 from nnoeabs.peaks (3.81, 8.86, 116.56 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 105 + H SER 105 OK 100 100 100 100 2.3-2.8 3.9=100 HB2 SER 105 + H SER 105 OK 100 100 100 100 2.4-3.9 3.9=100 HB3 TRP 16 - H SER 105 far 0 70 0 - 4.5-5.3 HB3 SER 107 - H SER 105 far 0 65 0 - 6.8-11.0 Violated in 0 structures by 0.00 A. Peak 7302 from nnoeabs.peaks (8.66, 8.66, 111.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 7304 from nnoeabs.peaks (4.67, 8.66, 111.12 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * HA SER 105 + H GLY 106 OK 100 100 100 100 2.1-2.5 3.6=100 HA ASN 108 - H GLY 106 far 5 93 5 - 5.0-8.7 Violated in 0 structures by 0.00 A. Peak 7329 from nnoeabs.peaks (7.64, 7.64, 112.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HD21 ASN 108 OK 100 100 - 100 Peak 7332 from nnoeabs.peaks (2.78, 7.64, 112.30 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HD21 ASN 108 OK 100 100 100 100 2.1-3.7 3.5=100 HB2 ASP 18 - HD21 ASN 108 far 0 73 0 - 6.1-21.1 HB3 ASP 18 - HD21 ASN 108 far 0 68 0 - 7.8-22.3 Violated in 0 structures by 0.00 A. Peak 7333 from nnoeabs.peaks (2.83, 7.64, 112.30 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.85: * HB3 ASN 108 + HD21 ASN 108 OK 85 100 85 100 2.2-4.1 3.5=100 Violated in 3 structures by 0.02 A. Peak 7334 from nnoeabs.peaks (6.96, 7.64, 112.30 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + HD21 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 41 - HD21 ASN 108 far 0 98 0 - 6.1-19.8 H LEU 17 - HD21 ASN 108 far 0 71 0 - 6.9-18.5 Violated in 0 structures by 0.00 A. Peak 7335 from nnoeabs.peaks (6.96, 6.96, 112.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 108 + HD22 ASN 108 OK 100 100 - 100 Peak 7338 from nnoeabs.peaks (2.78, 6.96, 112.30 ppm; 4.25 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 108 + HD22 ASN 108 OK 100 100 100 100 2.5-4.1 3.5=100 HB2 ASP 18 - HD22 ASN 108 far 0 73 0 - 5.8-20.7 HB3 ASP 18 - HD22 ASN 108 far 0 68 0 - 7.5-22.0 Violated in 0 structures by 0.00 A. Peak 7339 from nnoeabs.peaks (2.83, 6.96, 112.30 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HD22 ASN 108 OK 100 100 100 100 2.3-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 7340 from nnoeabs.peaks (7.64, 6.96, 112.30 ppm; 2.81 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 108 + HD22 ASN 108 OK 100 100 100 100 1.7-1.7 1.7=100 HD21 ASN 20 - HD22 ASN 108 far 0 100 0 - 6.2-24.4 HE22 GLN 96 - HD22 ASN 108 far 0 100 0 - 9.2-20.9 Violated in 0 structures by 0.00 A. Peak 7341 from nnoeabs.peaks (8.13, 8.13, 121.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 109 + H LEU 109 OK 100 100 - 100 H PHE 79 + H PHE 79 OK 40 40 - 100 Peak 7343 from nnoeabs.peaks (4.69, 8.13, 121.76 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + H LEU 109 OK 100 100 100 100 2.4-3.6 3.6=100 HA SER 105 - H LEU 109 far 0 93 0 - 7.1-12.3 Violated in 0 structures by 0.00 A. Peak 7348 from nnoeabs.peaks (4.26, 8.13, 121.76 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 109 + H LEU 109 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 106 - H LEU 109 far 0 84 0 - 4.6-10.3 HB THR 74 - H PHE 79 far 0 40 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 7349 from nnoeabs.peaks (1.48, 8.13, 121.76 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: * HB2 LEU 109 + H LEU 109 OK 94 100 95 98 2.3-3.8 4.0=75, 3.0/3019=41...(9) HB ILE 77 - H PHE 79 far 0 59 0 - 5.1-5.3 Violated in 1 structures by 0.01 A. Peak 7350 from nnoeabs.peaks (1.55, 8.13, 121.76 ppm; 3.91 A increased from 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 109 + H LEU 109 OK 100 100 100 100 2.7-3.9 4.0=93, 2998/3.0=61...(10) HG LEU 109 - H LEU 109 far 9 92 10 - 2.6-4.3 HG13 ILE 77 - H PHE 79 far 0 57 0 - 6.0-6.3 QB ALA 73 - H PHE 79 far 0 44 0 - 7.7-7.9 HB3 LEU 83 - H PHE 79 far 0 66 0 - 8.2-8.6 HD2 LYS 88 - H PHE 79 far 0 39 0 - 9.0-10.2 HB3 LYS 84 - H PHE 79 far 0 35 0 - 9.4-11.2 HD3 LYS 88 - H PHE 79 far 0 39 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 7351 from nnoeabs.peaks (1.53, 8.13, 121.76 ppm; 3.91 A increased from 3.48 A): 1 out of 8 assignments used, quality = 0.92: HB3 LEU 109 + H LEU 109 OK 92 92 100 100 2.7-3.9 4.0=93, 2999/3.0=59...(10) ! HG LEU 109 - H LEU 109 far 10 100 10 - 2.6-4.3 HG13 ILE 77 - H PHE 79 far 0 33 0 - 6.0-6.3 QB ALA 73 - H PHE 79 far 0 63 0 - 7.7-7.9 HB3 LEU 83 - H PHE 79 far 0 53 0 - 8.2-8.6 HD2 LYS 88 - H PHE 79 far 0 61 0 - 9.0-10.2 HB3 LYS 84 - H PHE 79 far 0 58 0 - 9.4-11.2 HD3 LYS 88 - H PHE 79 far 0 61 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 7353 from nnoeabs.peaks (0.84, 8.13, 121.76 ppm; 4.84 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 109 + H LEU 109 OK 100 100 100 100 1.9-3.0 4.7=100 QD2 LEU 17 - H LEU 109 far 10 100 10 - 3.5-14.3 QD1 LEU 17 - H LEU 109 far 5 100 5 - 4.6-16.2 HD2 LYS 98 - H PHE 79 far 0 49 0 - 5.9-9.3 QG2 ILE 23 - H PHE 79 far 0 33 0 - 7.2-7.7 HG LEU 15 - H LEU 109 far 0 100 0 - 7.2-14.3 QG2 VAL 102 - H PHE 79 far 0 66 0 - 7.4-7.9 QG1 VAL 103 - H LEU 109 far 0 77 0 - 7.8-14.1 HB2 LYS 84 - H PHE 79 far 0 66 0 - 9.4-11.4 QD1 LEU 12 - H PHE 79 far 0 65 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7355 from nnoeabs.peaks (8.36, 8.36, 120.67 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H GLU 110 + H GLU 110 OK 100 100 - 100 H ALA 73 + H ALA 73 OK 51 51 - 100 H GLN 89 + H GLN 89 OK 32 32 - 100 Peak 7356 from nnoeabs.peaks (8.13, 8.36, 120.67 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.99: * H LEU 109 + H GLU 110 OK 95 100 95 100 2.0-4.6 4.7=91, 3.0/7357=86...(7) H HIS 111 + H GLU 110 OK 82 99 85 97 2.8-4.6 4.6=92, 4.7/7365=57 H ASN 87 - H GLN 89 poor 9 29 30 - 4.5-7.3 H LYS 52 - H ALA 73 far 0 36 0 - 9.1-9.7 H PHE 79 - H ALA 73 far 0 41 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 7357 from nnoeabs.peaks (4.26, 8.36, 120.67 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.94: * HA LEU 109 + H GLU 110 OK 94 100 95 99 2.4-3.5 3002=93, 3.0/7358=41...(7) HA ASN 87 - H GLN 89 far 6 43 15 - 3.2-6.4 HB THR 74 - H ALA 73 far 0 41 0 - 4.8-4.9 HA3 GLY 106 - H GLU 110 far 0 84 0 - 6.8-13.9 HA VAL 102 - H ALA 73 far 0 59 0 - 7.5-7.8 HA ALA 24 - H ALA 73 far 0 66 0 - 10.0-10.2 Violated in 1 structures by 0.02 A. Peak 7358 from nnoeabs.peaks (1.48, 8.36, 120.67 ppm; 3.79 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.98: * HB2 LEU 109 + H GLU 110 OK 98 100 100 98 3.0-3.9 4.2=73, 3.0/7357=67...(6) HB ILE 77 - H ALA 73 far 0 61 0 - 7.1-7.3 HB3 LEU 51 - H ALA 73 far 0 66 0 - 7.3-7.7 HD3 LYS 13 - H GLU 110 far 0 100 0 - 8.8-20.5 HD2 LYS 13 - H GLU 110 far 0 100 0 - 9.2-19.8 Violated in 1 structures by 0.00 A. Peak 7359 from nnoeabs.peaks (1.55, 8.36, 120.67 ppm; 3.32 A): 2 out of 10 assignments used, quality = 0.96: * HB3 LEU 109 + H GLU 110 OK 92 100 100 92 2.0-2.6 3.0/7357=53, 4.2=49...(7) QB ALA 73 + H ALA 73 OK 45 45 100 100 2.0-2.2 2.9=100 HG LEU 109 - H GLU 110 far 9 92 10 - 3.3-5.0 HB3 LEU 83 - H GLN 89 far 0 52 0 - 3.7-7.2 HD2 LYS 88 - H GLN 89 far 0 30 0 - 4.3-5.8 HD3 LYS 88 - H GLN 89 far 0 30 0 - 4.4-5.8 HG LEU 12 - H ALA 73 far 0 49 0 - 5.8-6.0 HG13 ILE 77 - H ALA 73 far 0 59 0 - 6.2-6.3 HB3 LYS 84 - H GLN 89 far 0 27 0 - 7.1-11.5 HB2 ARG 66 - H ALA 73 far 0 40 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 7360 from nnoeabs.peaks (1.53, 8.36, 120.67 ppm; 3.32 A): 2 out of 9 assignments used, quality = 0.95: HB3 LEU 109 + H GLU 110 OK 85 92 100 92 2.0-2.6 3.0/7357=53, 4.2=49...(7) QB ALA 73 + H ALA 73 OK 65 65 100 100 2.0-2.2 2.9=100 ! HG LEU 109 - H GLU 110 far 10 100 10 - 3.3-5.0 HB3 LEU 83 - H GLN 89 far 0 42 0 - 3.7-7.2 HD2 LYS 88 - H GLN 89 far 0 48 0 - 4.3-5.8 HD3 LYS 88 - H GLN 89 far 0 48 0 - 4.4-5.8 HG LEU 12 - H ALA 73 far 0 66 0 - 5.8-6.0 HG13 ILE 77 - H ALA 73 far 0 34 0 - 6.2-6.3 HB3 LYS 84 - H GLN 89 far 0 46 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 7361 from nnoeabs.peaks (0.75, 8.36, 120.67 ppm; 4.17 A): 2 out of 7 assignments used, quality = 0.99: * QD2 LEU 109 + H GLU 110 OK 98 100 100 98 3.2-3.8 3.1/7358=66, 4.0/7357=61...(6) QG2 ILE 90 + H GLN 89 OK 29 37 100 80 3.2-4.2 9036/3.6=40, 3.2/9486=28...(7) QG2 VAL 69 - H ALA 73 far 0 51 0 - 5.2-5.4 QD1 ILE 23 - H ALA 73 far 0 68 0 - 5.6-5.8 HG2 LYS 52 - H ALA 73 far 0 33 0 - 8.5-10.9 QD1 ILE 11 - H GLU 110 far 0 98 0 - 9.1-22.0 QD2 LEU 36 - H ALA 73 far 0 37 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 7362 from nnoeabs.peaks (0.84, 8.36, 120.67 ppm; 4.01 A): 1 out of 13 assignments used, quality = 0.67: QD1 LEU 12 + H ALA 73 OK 67 67 100 100 3.3-3.6 8492/2.9=77, 8069/3.0=65...(13) ! QD1 LEU 109 - H GLU 110 far 0 100 0 - 4.3-4.8 QG2 VAL 102 - H ALA 73 far 0 68 0 - 4.7-5.0 QD2 LEU 17 - H GLU 110 far 0 100 0 - 5.2-15.6 QG2 VAL 25 - H ALA 73 far 0 67 0 - 5.8-6.2 QG2 ILE 23 - H ALA 73 far 0 34 0 - 5.9-6.3 QD1 LEU 17 - H GLU 110 far 0 100 0 - 6.0-17.2 QD1 LEU 51 - H ALA 73 far 0 61 0 - 6.6-7.0 QG1 VAL 103 - H GLU 110 far 0 77 0 - 6.9-16.7 HB2 LYS 84 - H GLN 89 far 0 52 0 - 7.7-11.4 QD1 ILE 67 - H ALA 73 far 0 32 0 - 8.3-8.6 QG2 ILE 11 - H ALA 73 far 0 65 0 - 8.6-8.9 HG LEU 15 - H GLU 110 far 0 100 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 7363 from nnoeabs.peaks (4.13, 8.36, 120.67 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + H GLU 110 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 7364 from nnoeabs.peaks (1.89, 8.36, 120.67 ppm; 3.74 A increased from 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 110 + H GLU 110 OK 100 100 100 100 3.1-3.8 3.6=100 HB2 GLN 89 - H GLN 89 poor 13 32 40 - 3.0-4.1 HB3 LEU 12 - H ALA 73 far 0 47 0 - 5.5-5.9 HB2 LEU 17 - H GLU 110 far 0 73 0 - 8.8-20.9 Violated in 1 structures by 0.00 A. Peak 7365 from nnoeabs.peaks (1.83, 8.36, 120.67 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.98: * HB3 GLU 110 + H GLU 110 OK 98 100 100 98 2.1-2.9 3057=79, 3062/3071=41...(10) HB2 GLN 89 - H GLN 89 far 2 34 5 - 3.0-4.1 HB3 GLN 86 - H GLN 89 far 0 52 0 - 5.2-7.0 HB VAL 76 - H ALA 73 far 0 60 0 - 5.5-5.8 HB3 LEU 12 - H ALA 73 far 0 40 0 - 5.5-5.9 HB2 LEU 17 - H GLU 110 far 0 77 0 - 8.8-20.9 HB ILE 67 - H ALA 73 far 0 60 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 7366 from nnoeabs.peaks (2.17, 8.36, 120.67 ppm; 4.21 A increased from 3.96 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 110 + H GLU 110 OK 100 100 100 100 3.7-4.3 3064=96, 1.8/3071=79...(8) HG12 ILE 90 - H GLN 89 poor 7 34 20 - 4.2-5.5 HG2 GLU 94 - H GLN 89 far 0 44 0 - 7.8-9.5 HB3 GLU 94 - H GLN 89 far 0 47 0 - 7.8-8.9 HB VAL 102 - H ALA 73 far 0 52 0 - 7.9-8.4 Violated in 1 structures by 0.00 A. Peak 7367 from nnoeabs.peaks (2.09, 8.36, 120.67 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 110 + H GLU 110 OK 100 100 100 100 2.4-4.2 3071=100, 3062/7365=79...(7) Violated in 1 structures by 0.00 A. Peak 7368 from nnoeabs.peaks (8.13, 8.36, 120.67 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.99: H LEU 109 + H GLU 110 OK 94 99 95 100 2.0-4.6 4.7=91, 3.0/7357=86...(7) * H HIS 111 + H GLU 110 OK 82 100 85 97 2.8-4.6 4.6=92, 4.7/7365=57 H LEU 70 - H ALA 73 far 0 33 0 - 4.7-4.8 H PHE 79 - H ALA 73 far 0 51 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 7369 from nnoeabs.peaks (8.13, 8.13, 119.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 111 + H HIS 111 OK 100 100 - 100 Peak 7371 from nnoeabs.peaks (4.13, 8.13, 119.55 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + H HIS 111 OK 100 100 100 100 2.1-2.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 7378 from nnoeabs.peaks (2.95, 8.13, 119.55 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 111 + H HIS 111 OK 100 100 100 100 2.5-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 7416 from nnoeabs.peaks (7.87, 7.87, 125.86 ppm; diagonal): 1 out of 1 assignment used, quality = 0.86: H ALA 47 + H ALA 47 OK 86 86 - 100 Peak 7418 from nnoeabs.peaks (4.53, 7.87, 125.86 ppm; 2.79 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 45 - H ALA 47 far 0 84 0 - 5.2-5.4 HA TYR 39 - H ALA 47 far 0 89 0 - 9.4-9.6 Violated in 20 structures by 2.53 A. Peak 7420 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 44 - H ALA 47 far 0 78 0 - 8.5-11.0 HD2 ARG 44 - H ALA 47 far 0 79 0 - 8.9-10.8 Violated in 20 structures by 5.72 A. Peak 7421 from nnoeabs.peaks (4.34, 7.87, 125.86 ppm; 3.31 A): 0 out of 0 assignments used, quality = 0.00: Peak 7422 from nnoeabs.peaks (3.07, 7.87, 125.86 ppm; 3.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 7423 from nnoeabs.peaks (2.95, 7.87, 125.86 ppm; 3.18 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 44 - H ALA 47 far 0 82 0 - 8.5-11.0 HD2 ARG 44 - H ALA 47 far 0 83 0 - 8.9-10.8 Violated in 20 structures by 5.61 A. Peak 7447 from nnoeabs.peaks (7.66, 7.66, 120.53 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H LYS 84 + H LYS 84 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 76 76 - 100 H LEU 51 + H LEU 51 OK 25 25 - 100 Peak 7448 from nnoeabs.peaks (1.35, 7.66, 120.53 ppm; 4.32 A increased from 3.84 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 83 + H LYS 84 OK 99 100 100 99 4.0-4.2 3.0/10558=66...(7) HG3 LYS 84 + H LYS 84 OK 78 87 90 100 3.2-4.5 3.0/7452=75, 3.0/3227=69...(16) HD3 LYS 84 + H LYS 84 OK 23 92 25 100 3.8-5.5 3.8/7452=63, 3.8/3227=58...(18) HG3 LYS 88 - H LYS 84 far 0 77 0 - 5.6-7.2 HD3 LYS 58 - H GLU 54 far 0 86 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 7449 from nnoeabs.peaks (0.56, 7.66, 120.53 ppm; 4.66 A increased from 4.39 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 83 + H LYS 84 OK 100 100 100 100 4.3-4.6 10579/3.6=87, 4.9=84...(8) QD1 LEU 83 - H LYS 84 poor 18 59 30 - 4.7-4.8 QD1 ILE 77 - H LEU 51 far 0 38 0 - 5.7-6.1 QD1 ILE 77 - H GLU 54 far 0 73 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7450 from nnoeabs.peaks (0.60, 7.66, 120.53 ppm; 4.70 A increased from 4.18 A): 2 out of 5 assignments used, quality = 0.92: * QD1 LEU 83 + H LYS 84 OK 80 100 80 100 4.7-4.8 4.9=87, 3.1/10558=73...(6) QD2 LEU 83 + H LYS 84 OK 59 59 100 100 4.3-4.6 4.9=87, 3.1/10558=73...(8) QD1 ILE 77 - H LEU 51 far 0 43 0 - 5.7-6.1 QD2 LEU 12 - H LEU 51 far 0 35 0 - 8.8-9.2 QD1 ILE 77 - H GLU 54 far 0 81 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7451 from nnoeabs.peaks (3.81, 7.66, 120.53 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 84 + H LYS 84 OK 100 100 100 100 2.8-2.9 2.9=100 HA TRP 80 - H LYS 84 far 0 70 0 - 4.7-5.4 HB2 PHE 79 - H LYS 84 far 0 96 0 - 8.9-9.1 HA ALA 73 - H LEU 51 far 0 48 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 7452 from nnoeabs.peaks (0.84, 7.66, 120.53 ppm; 3.60 A increased from 3.39 A): 1 out of 10 assignments used, quality = 0.99: * HB2 LYS 84 + H LYS 84 OK 99 100 100 99 2.2-3.6 4.0=72, 1.8/3227=63...(16) QD1 LEU 51 - H LEU 51 far 0 41 0 - 4.1-4.2 QD1 LEU 51 - H GLU 54 far 0 78 0 - 4.1-4.4 QG2 VAL 25 - H LEU 51 far 0 47 0 - 6.0-6.1 QG2 VAL 25 - H GLU 54 far 0 86 0 - 6.8-7.0 QD1 LEU 12 - H LEU 51 far 0 47 0 - 6.8-7.1 QG2 ILE 23 - H LEU 51 far 0 26 0 - 6.8-7.1 QD1 LEU 12 - H GLU 54 far 0 87 0 - 8.7-9.2 QD1 ILE 67 - H GLU 54 far 0 50 0 - 9.2-9.8 QD1 ILE 67 - H LEU 51 far 0 25 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 7453 from nnoeabs.peaks (1.52, 7.66, 120.53 ppm; 3.20 A): 3 out of 9 assignments used, quality = 0.97: * HB3 LYS 84 + H LYS 84 OK 91 100 95 96 2.2-3.6 1.8/7452=58, 3227=52...(15) HB3 LEU 83 + H LYS 84 OK 50 59 100 85 3.0-3.1 4.2=45, 4.0/10560=29...(8) HB3 LEU 51 + H LEU 51 OK 26 27 100 95 2.3-2.5 4.0=52, 1477/4.6=21...(16) HB3 LEU 51 - H GLU 54 far 0 56 0 - 5.3-5.5 HD2 LYS 88 - H LYS 84 far 0 100 0 - 5.9-6.9 QB ALA 73 - H LEU 51 far 0 47 0 - 6.1-6.3 HD3 LYS 88 - H LYS 84 far 0 100 0 - 7.3-8.6 HB3 LYS 58 - H GLU 54 far 0 54 0 - 8.0-8.4 QB ALA 73 - H GLU 54 far 0 87 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 7454 from nnoeabs.peaks (1.21, 7.66, 120.53 ppm; 4.37 A increased from 3.88 A): 3 out of 7 assignments used, quality = 0.96: * HG2 LYS 84 + H LYS 84 OK 75 100 75 100 2.0-4.7 3.0/7452=76, 3.0/3227=70...(17) HB2 LEU 83 + H LYS 84 OK 73 73 100 100 4.1-4.2 4.2=100 HD2 LYS 84 + H LYS 84 OK 40 100 40 100 3.3-5.8 3.8/7452=64, 3.8/3227=59...(19) HD2 LYS 52 - H LEU 51 far 0 24 0 - 5.6-6.7 HG13 ILE 23 - H LEU 51 far 0 38 0 - 6.1-6.5 HD2 LYS 52 - H GLU 54 far 0 49 0 - 6.9-7.1 HG2 LYS 88 - H LYS 84 far 0 99 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7455 from nnoeabs.peaks (1.38, 7.66, 120.53 ppm; 4.15 A increased from 3.90 A): 2 out of 7 assignments used, quality = 0.96: HG LEU 83 + H LYS 84 OK 84 87 100 97 4.0-4.2 3.0/10558=61...(7) * HG3 LYS 84 + H LYS 84 OK 75 100 75 100 3.2-4.5 3.0/7452=71, 3.0/3227=64...(16) HD3 LYS 84 - H LYS 84 far 15 100 15 - 3.8-5.5 HB3 LYS 52 - H LEU 51 far 0 40 0 - 4.3-5.2 HB3 LYS 52 - H GLU 54 far 0 77 0 - 4.6-5.9 HD3 LYS 58 - H GLU 54 far 0 83 0 - 6.6-7.0 HB2 LYS 88 - H LYS 84 far 0 96 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 7456 from nnoeabs.peaks (1.20, 7.66, 120.53 ppm; 4.23 A): 3 out of 5 assignments used, quality = 0.93: HG2 LYS 84 + H LYS 84 OK 75 100 75 100 2.0-4.7 3.0/7452=73, 3.0/3227=66...(17) HB2 LEU 83 + H LYS 84 OK 63 63 100 100 4.1-4.2 4.2=100 * HD2 LYS 84 + H LYS 84 OK 25 100 25 100 3.3-5.8 3.8/7452=61, 3.8/3227=56...(19) HG13 ILE 23 - H LEU 51 far 0 33 0 - 6.1-6.5 HG2 LYS 88 - H LYS 84 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 7457 from nnoeabs.peaks (1.37, 7.66, 120.53 ppm; 4.15 A increased from 3.90 A): 2 out of 7 assignments used, quality = 0.97: HG LEU 83 + H LYS 84 OK 90 92 100 97 4.0-4.2 3.0/10558=61...(7) HG3 LYS 84 + H LYS 84 OK 75 100 75 100 3.2-4.5 3.0/7452=71, 3.0/3227=64...(16) ! HD3 LYS 84 - H LYS 84 far 15 100 15 - 3.8-5.5 HB3 LYS 52 - H LEU 51 far 0 37 0 - 4.3-5.2 HB3 LYS 52 - H GLU 54 far 0 72 0 - 4.6-5.9 HD3 LYS 58 - H GLU 54 far 0 86 0 - 6.6-7.0 HB2 LYS 88 - H LYS 84 far 0 92 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 7460 from nnoeabs.peaks (8.77, 7.66, 120.53 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.92: * H ASN 85 + H LYS 84 OK 92 100 100 92 2.6-2.7 7462=81, 7464/7452=36 H ILE 90 - H LYS 84 far 0 92 0 - 7.3-8.8 H ILE 23 - H LEU 51 far 0 25 0 - 7.9-8.4 H ALA 45 - H LEU 51 far 0 27 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 7461 from nnoeabs.peaks (8.77, 8.77, 119.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 85 + H ASN 85 OK 100 100 - 100 Peak 7462 from nnoeabs.peaks (7.66, 8.77, 119.80 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 84 + H ASN 85 OK 100 100 100 100 2.6-2.7 7460=100, 7452/7464=42 HD21 ASN 20 - H ALA 45 far 0 26 0 - 6.1-10.2 QD PHE 79 - H ASN 85 far 0 81 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 7463 from nnoeabs.peaks (3.81, 8.77, 119.80 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 84 + H ASN 85 OK 100 100 100 100 3.5-3.6 3.6=100 HA TRP 80 - H ASN 85 far 0 69 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 7464 from nnoeabs.peaks (0.84, 8.77, 119.80 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 84 + H ASN 85 OK 100 100 100 100 2.5-3.7 4.7=91, 1.8/7465=84 QD1 LEU 17 - H ALA 45 far 0 35 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 7465 from nnoeabs.peaks (1.52, 8.77, 119.80 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.97: * HB3 LYS 84 + H ASN 85 OK 97 100 100 97 2.4-3.8 4.7=76, 1.8/7464=70 HB3 LEU 83 - H ASN 85 far 0 59 0 - 5.3-5.4 HD2 LYS 88 - H ASN 85 far 0 100 0 - 6.7-7.7 HD3 LYS 88 - H ASN 85 far 0 100 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 7472 from nnoeabs.peaks (4.36, 8.77, 119.80 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 85 + H ASN 85 OK 100 100 100 100 2.9-2.9 2.9=100 HA ASN 78 - H ASN 85 far 0 90 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 7473 from nnoeabs.peaks (2.90, 8.77, 119.80 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 85 + H ASN 85 OK 100 100 100 100 2.4-3.6 3311=100, 7493/7491=46 HE2 LYS 88 - H ASN 85 far 0 92 0 - 7.4-8.5 HE3 LYS 88 - H ASN 85 far 0 96 0 - 7.9-8.6 HB3 ASN 78 - H ASN 85 far 0 100 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 7474 from nnoeabs.peaks (3.19, 8.77, 119.80 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 85 + H ASN 85 OK 100 100 100 100 2.9-3.7 4.0=100 HB2 TRP 42 - H ALA 45 poor 18 30 100 61 3.6-3.6 3.0/9240=24...(5) HB3 TRP 42 - H ALA 45 poor 18 30 100 61 4.0-4.1 3.0/9240=24...(5) HB3 ASP 46 - H ALA 45 far 0 29 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 7477 from nnoeabs.peaks (7.56, 8.77, 119.80 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 86 + H ASN 85 OK 100 100 100 100 2.3-2.5 7491=100, 7493/3311=40...(7) H LEU 83 - H ASN 85 far 0 65 0 - 4.3-4.5 HD22 ASN 87 - H ASN 85 far 0 98 0 - 7.1-7.9 H GLN 49 - H ALA 45 far 0 33 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 7478 from nnoeabs.peaks (7.21, 7.21, 111.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 85 + HD21 ASN 85 OK 100 100 - 100 Peak 7481 from nnoeabs.peaks (2.90, 7.21, 111.36 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 85 + HD21 ASN 85 OK 100 100 100 100 3.4-4.0 3.5=100 HE2 LYS 88 - HD21 ASN 85 far 0 92 0 - 6.5-11.0 HE3 LYS 88 - HD21 ASN 85 far 0 96 0 - 6.7-10.9 HB3 ASN 78 - HD21 ASN 85 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 7482 from nnoeabs.peaks (3.19, 7.21, 111.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HD21 ASN 85 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 7483 from nnoeabs.peaks (7.98, 7.21, 111.36 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HD21 ASN 85 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7484 from nnoeabs.peaks (7.98, 7.98, 111.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HD22 ASN 85 OK 100 100 - 100 Peak 7487 from nnoeabs.peaks (2.90, 7.98, 111.36 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 85 + HD22 ASN 85 OK 100 100 100 100 2.1-3.4 3.5=100 HE2 LYS 88 - HD22 ASN 85 far 0 92 0 - 6.9-10.1 HE3 LYS 88 - HD22 ASN 85 far 0 96 0 - 7.4-9.4 HB3 ASN 78 - HD22 ASN 85 far 0 100 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 7488 from nnoeabs.peaks (3.19, 7.98, 111.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HD22 ASN 85 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 7489 from nnoeabs.peaks (7.21, 7.98, 111.36 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 85 + HD22 ASN 85 OK 100 100 100 100 1.7-1.7 1.7=100 HZ3 TRP 80 - HD22 ASN 85 far 0 100 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 7490 from nnoeabs.peaks (7.56, 7.56, 116.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 86 + H GLN 86 OK 100 100 - 100 Peak 7491 from nnoeabs.peaks (8.77, 7.56, 116.39 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: * H ASN 85 + H GLN 86 OK 99 100 100 99 2.3-2.5 7477=94, 3311/7493=39...(7) H ILE 90 - H GLN 86 far 0 92 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 7492 from nnoeabs.peaks (4.36, 7.56, 116.39 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + H GLN 86 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 7493 from nnoeabs.peaks (2.90, 7.56, 116.39 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + H GLN 86 OK 100 100 100 100 2.6-4.2 4.4=92, 1.8/7494=79...(5) HE2 LYS 88 - H GLN 86 far 0 92 0 - 5.4-6.3 HE3 LYS 88 - H GLN 86 far 0 96 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 7494 from nnoeabs.peaks (3.19, 7.56, 116.39 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.98: * HB3 ASN 85 + H GLN 86 OK 98 100 100 98 3.8-4.1 4.4=86, 1.8/7493=74, 4.0/7491=55 Violated in 0 structures by 0.00 A. Peak 7497 from nnoeabs.peaks (4.31, 7.56, 116.39 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 86 + H GLN 86 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASN 87 - H GLN 86 far 0 82 0 - 4.5-4.7 Violated in 0 structures by 0.00 A. Peak 7498 from nnoeabs.peaks (2.27, 7.56, 116.39 ppm; 3.68 A increased from 3.27 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + H GLN 86 OK 100 100 100 100 3.6-3.6 1.8/7499=82, 4.0=79...(15) HG2 GLN 86 + H GLN 86 OK 64 92 70 100 3.6-3.9 1.8/7501=80, 3352=76...(13) HG3 GLN 89 - H GLN 86 far 0 79 0 - 7.1-11.0 HG2 GLN 89 - H GLN 86 far 0 93 0 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 7499 from nnoeabs.peaks (1.83, 7.56, 116.39 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLN 86 + H GLN 86 OK 99 100 100 99 2.3-2.4 3343=73, 3.0/7501=51...(14) HB2 GLN 89 - H GLN 86 far 0 82 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 7500 from nnoeabs.peaks (2.29, 7.56, 116.39 ppm; 3.77 A increased from 3.17 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLN 86 + H GLN 86 OK 92 92 100 100 3.6-3.6 4.0=85, 1.8/7499=85...(14) * HG2 GLN 86 + H GLN 86 OK 90 100 90 100 3.6-3.9 3352=89, 1.8/7501=83...(13) HG2 GLN 89 - H GLN 86 far 0 59 0 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 7501 from nnoeabs.peaks (2.50, 7.56, 116.39 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + H GLN 86 OK 100 100 100 100 2.4-2.8 3361=79, 1.8/3352=58...(15) HG3 GLN 81 - H GLN 86 far 0 99 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 7503 from nnoeabs.peaks (7.27, 7.56, 116.39 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 86 + H GLN 86 OK 100 100 100 100 3.5-3.8 7519/7501=89...(7) QE PHE 79 - H GLN 86 far 0 70 0 - 7.9-9.2 HE3 TRP 80 - H GLN 86 far 0 79 0 - 8.7-9.5 HZ PHE 79 - H GLN 86 far 0 88 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 7504 from nnoeabs.peaks (8.09, 7.56, 116.39 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + H GLN 86 OK 100 100 100 100 2.3-2.5 7522=100, 7525/7499=30...(8) Violated in 0 structures by 0.00 A. Peak 7505 from nnoeabs.peaks (6.76, 6.76, 112.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 86 + HE21 GLN 86 OK 100 100 - 100 HE21 GLN 89 + HE21 GLN 89 OK 42 42 - 100 Peak 7506 from nnoeabs.peaks (7.56, 6.76, 112.58 ppm; 3.52 A): 0 out of 5 assignments used, quality = 0.00: HD22 ASN 87 - HE21 GLN 89 far 0 52 0 - 4.2-10.8 H LEU 83 - HE21 GLN 86 far 0 65 0 - 4.6-5.4 ! H GLN 86 - HE21 GLN 86 far 0 100 0 - 5.1-5.4 H LEU 83 - HE21 GLN 89 far 0 29 0 - 7.1-13.0 H GLN 86 - HE21 GLN 89 far 0 55 0 - 7.5-12.8 Violated in 20 structures by 0.90 A. Peak 7508 from nnoeabs.peaks (2.27, 6.76, 112.58 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.66: HG2 GLN 89 + HE21 GLN 89 OK 46 46 100 100 2.1-3.6 3.5=100 HG3 GLN 89 + HE21 GLN 89 OK 37 37 100 100 2.1-3.5 3.5=100 ! HB2 GLN 86 - HE21 GLN 86 far 0 100 0 - 3.9-4.1 HG2 GLN 86 - HE21 GLN 86 far 0 92 0 - 4.1-4.1 HB2 GLN 19 - HE21 GLN 89 far 0 55 0 - 7.4-14.7 HB2 GLN 86 - HE21 GLN 89 far 0 55 0 - 7.9-11.6 HG3 GLN 89 - HE21 GLN 86 far 0 79 0 - 9.2-12.7 HG2 GLN 89 - HE21 GLN 86 far 0 93 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 7509 from nnoeabs.peaks (1.83, 6.76, 112.58 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 86 + HE21 GLN 86 OK 100 100 100 100 3.5-3.7 4.6=100 HB2 GLN 89 + HE21 GLN 89 OK 39 39 100 100 2.4-4.4 4.5=100 HB3 GLN 86 - HE21 GLN 89 far 0 55 0 - 7.6-11.6 HB2 LEU 17 - HE21 GLN 89 far 0 39 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 7510 from nnoeabs.peaks (2.29, 6.76, 112.58 ppm; 3.57 A increased from 3.36 A): 1 out of 6 assignments used, quality = 0.26: HG2 GLN 89 + HE21 GLN 89 OK 26 26 100 100 2.1-3.6 3.5=100 HB2 GLN 86 - HE21 GLN 86 far 0 92 0 - 3.9-4.1 ! HG2 GLN 86 - HE21 GLN 86 far 0 100 0 - 4.1-4.1 HB2 GLN 19 - HE21 GLN 89 far 0 43 0 - 7.4-14.7 HB2 GLN 86 - HE21 GLN 89 far 0 45 0 - 7.9-11.6 HG2 GLN 89 - HE21 GLN 86 far 0 59 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 7511 from nnoeabs.peaks (2.50, 6.76, 112.58 ppm; 3.65 A increased from 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 86 + HE21 GLN 86 OK 100 100 100 100 3.6-3.7 3.5=100 HG3 GLN 81 - HE21 GLN 86 far 0 99 0 - 8.1-10.5 HG3 GLN 86 - HE21 GLN 89 far 0 55 0 - 9.8-14.1 Violated in 2 structures by 0.00 A. Peak 7512 from nnoeabs.peaks (7.27, 6.76, 112.58 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 86 + HE21 GLN 86 OK 100 100 100 100 1.7-1.7 1.7=100 QE PHE 79 - HE21 GLN 86 far 0 70 0 - 3.2-5.4 HZ PHE 79 - HE21 GLN 86 far 0 88 0 - 4.4-5.9 H ASN 20 - HE21 GLN 89 far 0 26 0 - 7.9-14.9 HE22 GLN 86 - HE21 GLN 89 far 0 55 0 - 8.9-13.1 HE3 TRP 80 - HE21 GLN 89 far 0 37 0 - 9.0-16.5 QE PHE 79 - HE21 GLN 89 far 0 31 0 - 9.4-13.4 HE3 TRP 80 - HE21 GLN 86 far 0 79 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 7513 from nnoeabs.peaks (7.27, 7.27, 112.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 86 + HE22 GLN 86 OK 100 100 - 100 Peak 7515 from nnoeabs.peaks (4.31, 7.27, 112.58 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 86 + HE22 GLN 86 OK 100 100 100 100 4.6-4.9 3.0/7518=91...(8) HA ASN 87 - HE22 GLN 86 far 0 82 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 7516 from nnoeabs.peaks (2.27, 7.27, 112.58 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HE22 GLN 86 OK 98 100 100 98 3.1-3.4 3.0/7519=63, 4.6=50...(11) HG2 GLN 86 + HE22 GLN 86 OK 92 92 100 100 3.5-3.6 3.5=100 HG3 GLN 89 - HE22 GLN 86 far 0 79 0 - 7.9-11.8 HG2 GLN 89 - HE22 GLN 86 far 0 93 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 7517 from nnoeabs.peaks (1.83, 7.27, 112.58 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HE22 GLN 86 OK 100 100 100 100 2.0-2.4 4.6=100 HB2 GLN 89 - HE22 GLN 86 far 0 82 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 7518 from nnoeabs.peaks (2.29, 7.27, 112.58 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.87: HB2 GLN 86 + HE22 GLN 86 OK 87 92 100 95 3.1-3.4 3.0/7519=55, 4.6=40...(11) ! HG2 GLN 86 - HE22 GLN 86 far 0 100 0 - 3.5-3.6 HG2 GLN 89 - HE22 GLN 86 far 0 59 0 - 8.1-12.0 Violated in 2 structures by 0.00 A. Peak 7519 from nnoeabs.peaks (2.50, 7.27, 112.58 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.96: * HG3 GLN 86 + HE22 GLN 86 OK 96 100 100 96 2.5-2.7 3.5=77, 3.0/7518=49...(10) HG3 GLN 81 - HE22 GLN 86 far 0 99 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 7520 from nnoeabs.peaks (6.76, 7.27, 112.58 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 86 + HE22 GLN 86 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 89 - HE22 GLN 86 far 0 87 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 7521 from nnoeabs.peaks (8.09, 8.09, 117.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + H ASN 87 OK 100 100 - 100 Peak 7522 from nnoeabs.peaks (7.56, 8.09, 117.37 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + H ASN 87 OK 100 100 100 100 2.3-2.5 7504=100, 7499/7525=29...(8) HD22 ASN 87 - H ASN 87 far 0 99 0 - 4.3-4.7 H LEU 83 - H ASN 87 far 0 65 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 7523 from nnoeabs.peaks (4.31, 8.09, 117.37 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.81: HA ASN 87 + H ASN 87 OK 81 82 100 98 2.3-2.3 2.9=88, 3376/7535=35...(10) ! HA GLN 86 - H ASN 87 far 0 100 0 - 3.2-3.4 Violated in 0 structures by 0.00 A. Peak 7524 from nnoeabs.peaks (2.27, 8.09, 117.37 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + H ASN 87 OK 100 100 100 100 3.9-4.2 3342=96, 1.8/7525=77...(7) HG3 GLN 89 - H ASN 87 far 0 79 0 - 5.0-9.5 HG2 GLN 86 - H ASN 87 far 0 92 0 - 5.1-5.3 HG2 GLN 89 - H ASN 87 far 0 93 0 - 5.2-10.5 Violated in 0 structures by 0.00 A. Peak 7525 from nnoeabs.peaks (1.83, 8.09, 117.37 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + H ASN 87 OK 100 100 100 100 3.2-3.6 4.6=82, 1.8/7526=79...(6) HB2 GLN 89 - H ASN 87 far 0 82 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 7526 from nnoeabs.peaks (2.29, 8.09, 117.37 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.92: HB2 GLN 86 + H ASN 87 OK 92 92 100 100 3.9-4.2 3342=85, 1.8/7525=76...(7) ! HG2 GLN 86 - H ASN 87 far 0 100 0 - 5.1-5.3 HG2 GLN 89 - H ASN 87 far 0 59 0 - 5.2-10.5 Violated in 0 structures by 0.00 A. Peak 7527 from nnoeabs.peaks (2.50, 8.09, 117.37 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + H ASN 87 OK 100 100 100 100 4.5-4.8 4.9=100 HG3 GLN 81 - H ASN 87 far 0 99 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 7530 from nnoeabs.peaks (4.28, 8.09, 117.37 ppm; 2.67 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 87 + H ASN 87 OK 99 100 100 99 2.3-2.3 3370=91, 3376/7535=38...(10) HA GLN 86 - H ASN 87 far 0 82 0 - 3.2-3.4 Violated in 0 structures by 0.00 A. Peak 7531 from nnoeabs.peaks (2.69, 8.09, 117.37 ppm; 3.62 A increased from 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 87 + H ASN 87 OK 100 100 100 100 3.3-3.6 3377=97, 3.0/7530=72...(6) HE2 LYS 84 - H ASN 87 far 0 100 0 - 5.8-8.3 HB2 ASP 82 - H ASN 87 far 0 98 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 7532 from nnoeabs.peaks (3.11, 8.09, 117.37 ppm; 4.27 A increased from 3.59 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + H ASN 87 OK 100 100 100 100 4.0-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 7535 from nnoeabs.peaks (8.04, 8.09, 117.37 ppm; 2.81 A increased from 2.65 A): 1 out of 1 assignment used, quality = 0.84: * H LYS 88 + H ASN 87 OK 84 100 100 84 2.7-2.8 3376/7530=45, 4.6=22...(8) Violated in 0 structures by 0.00 A. Peak 7536 from nnoeabs.peaks (6.82, 6.82, 112.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HD21 ASN 87 OK 100 100 - 100 Peak 7537 from nnoeabs.peaks (8.09, 6.82, 112.57 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HD21 ASN 87 OK 100 100 100 100 4.6-4.9 7531/3.5=81, 7543/1.7=80...(4) Violated in 0 structures by 0.00 A. Peak 7538 from nnoeabs.peaks (4.28, 6.82, 112.57 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 87 + HD21 ASN 87 OK 100 100 100 100 4.2-4.5 4.4=100 HA GLN 86 - HD21 ASN 87 far 0 82 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 7539 from nnoeabs.peaks (2.69, 6.82, 112.57 ppm; 4.11 A increased from 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 87 + HD21 ASN 87 OK 100 100 100 100 3.4-4.0 3.5=100 HE2 LYS 84 - HD21 ASN 87 far 0 100 0 - 6.5-10.5 Violated in 0 structures by 0.00 A. Peak 7540 from nnoeabs.peaks (3.11, 6.82, 112.57 ppm; 3.87 A increased from 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + HD21 ASN 87 OK 100 100 100 100 3.4-3.9 3.5=100 Violated in 1 structures by 0.00 A. Peak 7541 from nnoeabs.peaks (7.55, 6.82, 112.57 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 87 + HD21 ASN 87 OK 100 100 100 100 1.7-1.7 1.7=100 H GLN 86 - HD21 ASN 87 far 0 99 0 - 6.2-6.7 H LEU 83 - HD21 ASN 87 far 0 85 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 7542 from nnoeabs.peaks (7.55, 7.55, 112.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 87 + HD22 ASN 87 OK 100 100 - 100 Peak 7543 from nnoeabs.peaks (8.09, 7.55, 112.57 ppm; 4.95 A increased from 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HD22 ASN 87 OK 100 100 100 100 4.3-4.7 7531/3382=83...(5) Violated in 0 structures by 0.00 A. Peak 7544 from nnoeabs.peaks (4.28, 7.55, 112.57 ppm; 4.54 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 87 + HD22 ASN 87 OK 100 100 100 100 3.5-4.3 4.4=100 HA GLN 86 - HD22 ASN 87 far 0 82 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 7545 from nnoeabs.peaks (2.69, 7.55, 112.57 ppm; 3.43 A increased from 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 87 + HD22 ASN 87 OK 100 100 100 100 2.1-3.3 3382=100, 1.8/7546=77 HE2 LYS 84 - HD22 ASN 87 far 0 100 0 - 6.7-11.3 Violated in 0 structures by 0.00 A. Peak 7546 from nnoeabs.peaks (3.11, 7.55, 112.57 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.96: * HB3 ASN 87 + HD22 ASN 87 OK 96 100 100 96 2.1-3.1 3.5=77, 1.8/3382=65...(4) Violated in 0 structures by 0.00 A. Peak 7547 from nnoeabs.peaks (6.82, 7.55, 112.57 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HD22 ASN 87 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7548 from nnoeabs.peaks (8.04, 8.04, 118.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + H LYS 88 OK 100 100 - 100 Peak 7549 from nnoeabs.peaks (8.09, 8.04, 118.59 ppm; 2.93 A increased from 2.60 A): 1 out of 1 assignment used, quality = 0.87: * H ASN 87 + H LYS 88 OK 87 100 100 87 2.7-2.8 7530/3376=49, 4.6=25...(8) Violated in 0 structures by 0.00 A. Peak 7550 from nnoeabs.peaks (4.28, 8.04, 118.59 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 87 + H LYS 88 OK 100 100 100 100 2.7-2.9 3376=100, 7530/7535=64...(7) HA GLN 86 - H LYS 88 far 0 82 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 7551 from nnoeabs.peaks (2.69, 8.04, 118.59 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 87 + H LYS 88 OK 100 100 100 100 4.1-4.4 4.3=100 HB2 ASP 82 - H LYS 88 far 0 98 0 - 6.2-8.1 HE2 LYS 84 - H LYS 88 far 0 100 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 7552 from nnoeabs.peaks (3.11, 8.04, 118.59 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + H LYS 88 OK 100 100 100 100 4.3-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 7555 from nnoeabs.peaks (4.50, 8.04, 118.59 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 88 + H LYS 88 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 89 - H LYS 88 far 0 100 0 - 4.8-5.4 HA GLN 19 - H LYS 88 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 7556 from nnoeabs.peaks (1.39, 8.04, 118.59 ppm; 3.72 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 88 + H LYS 88 OK 100 100 100 100 3.5-3.6 3402=92, 1.8/3413=78...(16) HD3 LYS 84 - H LYS 88 far 0 92 0 - 6.4-9.0 HG3 LYS 84 - H LYS 88 far 0 96 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 7557 from nnoeabs.peaks (1.69, 8.04, 118.59 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + H LYS 88 OK 100 100 100 100 2.2-2.6 3413=100, 1.8/7556=74...(20) Violated in 0 structures by 0.00 A. Peak 7558 from nnoeabs.peaks (1.20, 8.04, 118.59 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 88 + H LYS 88 OK 100 100 100 100 3.1-4.1 3424=98, 1.8/7559=85...(20) HG2 LYS 84 - H LYS 88 far 0 99 0 - 6.2-8.6 HD2 LYS 84 - H LYS 88 far 0 100 0 - 6.5-9.4 Violated in 1 structures by 0.00 A. Peak 7559 from nnoeabs.peaks (1.32, 8.04, 118.59 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 88 + H LYS 88 OK 100 100 100 100 2.0-3.0 3435=82, 1.8/7558=64...(22) HG LEU 83 - H LYS 88 far 0 77 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 7560 from nnoeabs.peaks (1.52, 8.04, 118.59 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-4.5 3451/7559=85...(25) HB3 LEU 83 + H LYS 88 OK 51 65 80 98 4.2-4.9 3.1/10594=73...(6) HD3 LYS 88 - H LYS 88 far 15 100 15 - 4.5-5.2 HB3 LYS 84 - H LYS 88 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 7561 from nnoeabs.peaks (1.52, 8.04, 118.59 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 88 + H LYS 88 OK 100 100 100 100 3.9-4.5 3451/7559=85...(25) HB3 LEU 83 + H LYS 88 OK 51 65 80 98 4.2-4.9 3.1/10594=73...(6) ! HD3 LYS 88 - H LYS 88 far 15 100 15 - 4.5-5.2 HB3 LYS 84 - H LYS 88 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 7564 from nnoeabs.peaks (8.32, 8.04, 118.59 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + H LYS 88 OK 100 100 100 100 2.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7565 from nnoeabs.peaks (8.32, 8.32, 121.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 89 + H GLN 89 OK 100 100 - 100 H GLU 110 + H GLU 110 OK 32 32 - 100 Peak 7566 from nnoeabs.peaks (8.04, 8.32, 121.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + H GLN 89 OK 100 100 100 100 2.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 7567 from nnoeabs.peaks (4.50, 8.32, 121.01 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 89 + H GLN 89 OK 100 100 100 100 2.3-2.9 2.9=100 * HA LYS 88 + H GLN 89 OK 27 100 30 91 2.3-3.6 3.6=66, 3.0/7569=35...(7) HA SER 107 - H GLU 110 far 0 46 0 - 6.7-10.7 HA GLN 19 - H GLN 89 far 0 100 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 7568 from nnoeabs.peaks (1.39, 8.32, 121.01 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 88 + H GLN 89 OK 100 100 100 100 2.4-3.9 4.4=100 HD3 LYS 84 - H GLN 89 far 0 92 0 - 6.6-12.4 HG3 LYS 84 - H GLN 89 far 0 96 0 - 7.0-11.8 HG LEU 17 - H GLU 110 far 0 51 0 - 8.0-18.8 Violated in 0 structures by 0.00 A. Peak 7569 from nnoeabs.peaks (1.69, 8.32, 121.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + H GLN 89 OK 100 100 100 100 2.3-4.0 3423=96, 3418/7571=49...(7) Violated in 1 structures by 0.00 A. Peak 7570 from nnoeabs.peaks (1.20, 8.32, 121.01 ppm; 5.18 A increased from 4.60 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 88 + H GLN 89 OK 100 100 100 100 3.4-5.0 3434=97, 1.8/7571=91...(8) HD2 LYS 84 - H GLN 89 far 0 100 0 - 6.0-12.1 HG2 LYS 84 - H GLN 89 far 0 99 0 - 6.3-12.6 HB3 LEU 15 - H GLU 110 far 0 36 0 - 9.0-19.7 Violated in 0 structures by 0.00 A. Peak 7571 from nnoeabs.peaks (1.32, 8.32, 121.01 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.95: * HG3 LYS 88 + H GLN 89 OK 95 100 95 100 4.2-4.9 3445=84, 3418/7569=76...(7) HG LEU 83 - H GLN 89 far 4 77 5 - 4.5-7.8 QB ALA 93 - H GLN 89 far 0 99 0 - 9.6-11.3 Violated in 1 structures by 0.01 A. Peak 7572 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.30: HB3 LEU 109 + H GLU 110 OK 30 30 100 99 2.0-2.6 4.2=95, 3.0/3002=55...(7) HB3 LEU 83 - H GLN 89 poor 16 65 25 - 3.7-7.2 HG LEU 109 - H GLU 110 poor 10 48 20 - 3.3-5.0 ! HD2 LYS 88 - H GLN 89 far 0 100 0 - 4.3-5.8 HD3 LYS 88 - H GLN 89 far 0 100 0 - 4.4-5.8 HB3 LYS 84 - H GLN 89 far 0 100 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 7573 from nnoeabs.peaks (1.52, 8.32, 121.01 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.30: HB3 LEU 109 + H GLU 110 OK 30 30 100 99 2.0-2.6 4.2=95, 3.0/3002=55...(7) HB3 LEU 83 - H GLN 89 poor 16 65 25 - 3.7-7.2 HG LEU 109 - H GLU 110 poor 10 48 20 - 3.3-5.0 HD2 LYS 88 - H GLN 89 far 0 100 0 - 4.3-5.8 ! HD3 LYS 88 - H GLN 89 far 0 100 0 - 4.4-5.8 HB3 LYS 84 - H GLN 89 far 0 100 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 7576 from nnoeabs.peaks (4.50, 8.32, 121.01 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 89 + H GLN 89 OK 100 100 100 100 2.3-2.9 2.9=100 HA LYS 88 + H GLN 89 OK 27 100 30 91 2.3-3.6 3.6=66, 3.0/7569=35...(7) HA SER 107 - H GLU 110 far 0 42 0 - 6.7-10.7 HA GLN 19 - H GLN 89 far 0 100 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 7577 from nnoeabs.peaks (1.86, 8.32, 121.01 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.50: HB3 GLU 110 + H GLU 110 OK 34 34 100 99 2.1-2.9 3.6=93, 3.0/3071=33...(10) HB2 GLU 110 + H GLU 110 OK 25 32 80 100 3.1-3.8 3.6=93, 1.8/3057=52...(10) ! HB2 GLN 89 - H GLN 89 far 5 100 5 - 3.0-4.1 HB3 GLN 86 - H GLN 89 far 0 82 0 - 5.2-7.0 HB2 LEU 17 - H GLU 110 far 0 52 0 - 8.8-20.9 Violated in 0 structures by 0.00 A. Peak 7578 from nnoeabs.peaks (1.95, 8.32, 121.01 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.96: * HB3 GLN 89 + H GLN 89 OK 96 100 100 96 2.6-3.7 3508=83, 3516/4.6=30...(8) HG13 ILE 90 - H GLN 89 far 0 100 0 - 4.4-5.5 HB ILE 90 - H GLN 89 far 0 71 0 - 5.6-6.4 HB2 GLU 94 - H GLN 89 far 0 84 0 - 8.2-9.9 HB3 GLN 19 - H GLN 89 far 0 84 0 - 9.8-13.8 Violated in 1 structures by 0.00 A. Peak 7579 from nnoeabs.peaks (2.25, 8.32, 121.01 ppm; 4.35 A increased from 3.87 A): 2 out of 5 assignments used, quality = 0.98: * HG2 GLN 89 + H GLN 89 OK 89 100 90 99 2.3-5.0 3.0/7578=74, 4.9=68...(9) HG3 GLN 89 + H GLN 89 OK 83 99 85 99 2.8-4.9 3.0/7578=74, 4.9=68...(9) HB2 GLN 86 - H GLN 89 far 0 93 0 - 5.9-6.9 HG2 GLN 86 - H GLN 89 far 0 59 0 - 8.1-9.3 HG3 GLU 94 - H GLN 89 far 0 100 0 - 8.8-10.7 Violated in 1 structures by 0.00 A. Peak 7580 from nnoeabs.peaks (2.24, 8.32, 121.01 ppm; 4.31 A increased from 3.83 A): 2 out of 4 assignments used, quality = 0.98: HG2 GLN 89 + H GLN 89 OK 88 99 90 99 2.3-5.0 3.0/7578=73, 4.9=66...(9) * HG3 GLN 89 + H GLN 89 OK 79 100 80 99 2.8-4.9 3.0/7578=73, 4.9=66...(9) HB2 GLN 86 - H GLN 89 far 0 79 0 - 5.9-6.9 HG3 GLU 94 - H GLN 89 far 0 95 0 - 8.8-10.7 Violated in 1 structures by 0.00 A. Peak 7583 from nnoeabs.peaks (8.79, 8.32, 121.01 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 90 + H GLN 89 OK 100 100 100 100 2.3-3.2 4.6=100 H ASN 85 - H GLN 89 far 0 91 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 7584 from nnoeabs.peaks (6.74, 6.74, 112.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 89 + HE21 GLN 89 OK 100 100 - 100 HE21 GLN 86 + HE21 GLN 86 OK 42 42 - 100 Peak 7586 from nnoeabs.peaks (4.50, 6.74, 112.17 ppm; 5.40 A): 1 out of 5 assignments used, quality = 0.99: * HA GLN 89 + HE21 GLN 89 OK 99 100 100 99 2.2-5.4 5.9=77, 3527/3.5=45...(9) HA LYS 88 - HE21 GLN 89 far 10 100 10 - 4.4-7.9 HA GLN 19 - HE21 GLN 89 far 0 100 0 - 5.5-12.7 HA LYS 88 - HE21 GLN 86 far 0 54 0 - 6.8-7.2 HA GLN 89 - HE21 GLN 86 far 0 55 0 - 8.9-10.2 Violated in 1 structures by 0.00 A. Peak 7589 from nnoeabs.peaks (2.25, 6.74, 112.17 ppm; 4.22 A): 4 out of 8 assignments used, quality = 1.00: * HG2 GLN 89 + HE21 GLN 89 OK 100 100 100 100 2.1-3.6 3.5=100 HG3 GLN 89 + HE21 GLN 89 OK 99 99 100 100 2.1-3.5 3.5=100 HB2 GLN 86 + HE21 GLN 86 OK 46 46 100 99 3.9-4.1 4.6=79, ~7519=51...(13) HG2 GLN 86 + HE21 GLN 86 OK 26 26 100 100 4.1-4.1 3.5=100 HB2 GLN 19 - HE21 GLN 89 far 0 96 0 - 7.4-14.7 HB2 GLN 86 - HE21 GLN 89 far 0 93 0 - 7.9-11.6 HG3 GLN 89 - HE21 GLN 86 far 0 52 0 - 9.2-12.7 HG2 GLN 89 - HE21 GLN 86 far 0 55 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 7590 from nnoeabs.peaks (2.24, 6.74, 112.17 ppm; 3.99 A): 3 out of 7 assignments used, quality = 1.00: * HG3 GLN 89 + HE21 GLN 89 OK 100 100 100 100 2.1-3.5 3.5=100 HG2 GLN 89 + HE21 GLN 89 OK 99 99 100 100 2.1-3.6 3.5=100 HB2 GLN 86 + HE21 GLN 86 OK 34 37 95 98 3.9-4.1 4.6=67, ~7519=45...(13) HB2 GLN 19 - HE21 GLN 89 far 0 84 0 - 7.4-14.7 HB2 GLN 86 - HE21 GLN 89 far 0 79 0 - 7.9-11.6 HG3 GLN 89 - HE21 GLN 86 far 0 55 0 - 9.2-12.7 HG2 GLN 89 - HE21 GLN 86 far 0 52 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 7591 from nnoeabs.peaks (7.43, 6.74, 112.17 ppm; 2.51 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 89 + HE21 GLN 89 OK 100 100 100 100 1.7-1.7 1.7=100 HZ2 TRP 16 - HE21 GLN 89 far 0 59 0 - 5.9-12.0 HZ2 TRP 16 - HE21 GLN 86 far 0 26 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 7592 from nnoeabs.peaks (7.43, 7.43, 112.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 89 + HE22 GLN 89 OK 100 100 - 100 Peak 7597 from nnoeabs.peaks (2.25, 7.43, 112.17 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.93: HG3 GLN 89 + HE22 GLN 89 OK 84 99 85 100 3.4-4.1 3.5=100 * HG2 GLN 89 + HE22 GLN 89 OK 55 100 55 100 3.4-4.1 3.5=100 HB2 GLN 19 - HE22 GLN 89 far 0 96 0 - 6.4-14.5 HB2 GLN 86 - HE22 GLN 89 far 0 93 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 7598 from nnoeabs.peaks (2.24, 7.43, 112.17 ppm; 4.03 A increased from 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HE22 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HG2 GLN 89 + HE22 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 HB2 GLN 19 - HE22 GLN 89 far 0 84 0 - 6.4-14.5 HB2 GLN 86 - HE22 GLN 89 far 0 79 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 7599 from nnoeabs.peaks (6.74, 7.43, 112.17 ppm; 2.53 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 89 + HE22 GLN 89 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 7600 from nnoeabs.peaks (8.79, 8.79, 119.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + H ILE 90 OK 100 100 - 100 Peak 7602 from nnoeabs.peaks (4.50, 8.79, 119.01 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 89 + H ILE 90 OK 100 100 100 100 2.5-3.0 3.6=100 HA LYS 88 - H ILE 90 far 10 100 10 - 4.2-5.2 HA GLN 19 - H ILE 90 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 7604 from nnoeabs.peaks (1.95, 8.79, 119.01 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 90 + H ILE 90 OK 98 100 100 98 2.1-3.2 4.7=78, 2.1/3570=62...(6) * HB3 GLN 89 + H ILE 90 OK 76 100 80 95 4.0-4.6 3516=89, 7578/4.6=50 HB ILE 90 + H ILE 90 OK 71 71 100 100 3.6-3.7 4.0=100 HB2 GLU 94 - H ILE 90 far 0 84 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 7609 from nnoeabs.peaks (4.68, 8.79, 119.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 90 + H ILE 90 OK 100 100 100 100 2.8-2.9 3.0=100 HA TRP 16 - H ILE 90 far 0 79 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 7610 from nnoeabs.peaks (1.99, 8.79, 119.01 ppm; 4.14 A): 3 out of 4 assignments used, quality = 1.00: * HB ILE 90 + H ILE 90 OK 100 100 100 100 3.6-3.7 4.0=100 HG13 ILE 90 + H ILE 90 OK 69 71 100 97 2.1-3.2 4.7=70, 2.1/3570=58...(6) HB3 GLN 89 + H ILE 90 OK 47 71 80 82 4.0-4.6 4.7=71, 3508/4.6=32, 3540/3.0=10 HB2 GLU 94 - H ILE 90 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 7611 from nnoeabs.peaks (0.78, 8.79, 119.01 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 90 + H ILE 90 OK 100 100 100 100 2.0-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 7612 from nnoeabs.peaks (2.13, 8.79, 119.01 ppm; 5.19 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + H ILE 90 OK 100 100 100 100 2.0-3.3 4.7=100 HB3 GLU 94 - H ILE 90 far 0 96 0 - 5.6-6.2 HG2 GLU 94 - H ILE 90 far 0 99 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 7613 from nnoeabs.peaks (1.95, 8.79, 119.01 ppm; 4.28 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 90 + H ILE 90 OK 98 100 100 98 2.1-3.2 4.7=78, 2.1/3570=62...(6) HB3 GLN 89 + H ILE 90 OK 76 100 80 95 4.0-4.6 3516=89, 7578/4.6=50 HB ILE 90 + H ILE 90 OK 71 71 100 100 3.6-3.7 4.0=100 HB2 GLU 94 - H ILE 90 far 0 84 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 7880 from nnoeabs.peaks (7.26, 7.26, 115.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 99 + H PHE 99 OK 100 100 - 100 Peak 7881 from nnoeabs.peaks (7.11, 7.26, 115.86 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + H PHE 99 OK 100 100 100 100 2.1-2.6 10142=100, 7248/4.2=54...(6) Violated in 0 structures by 0.00 A. Peak 7882 from nnoeabs.peaks (3.81, 7.26, 115.86 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 98 + H PHE 99 OK 100 100 100 100 3.5-3.5 3.6=100 HB2 PHE 79 - H PHE 99 far 0 90 0 - 7.3-8.4 HA ALA 73 - H PHE 99 far 0 100 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 7883 from nnoeabs.peaks (1.15, 7.26, 115.86 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 98 + H PHE 99 OK 100 100 100 100 3.7-4.0 4.2=100 HD3 LYS 98 + H PHE 99 OK 42 71 60 97 3.9-4.9 2747/3.6=53...(7) HB VAL 14 - H PHE 99 far 0 87 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 7884 from nnoeabs.peaks (1.31, 7.26, 115.86 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 98 + H PHE 99 OK 100 100 100 100 2.6-3.1 4.2=100 QB ALA 93 - H PHE 99 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 7891 from nnoeabs.peaks (5.11, 7.26, 115.86 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + H PHE 99 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 7893 from nnoeabs.peaks (3.12, 7.26, 115.86 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 99 + H PHE 99 OK 100 100 100 100 3.7-3.8 3.3=100 Violated in 0 structures by 0.00 A. Peak 8034 from nnoeabs.peaks (0.78, 8.51, 118.95 ppm; 4.20 A): 2 out of 11 assignments used, quality = 0.98: QG2 ILE 28 + H SER 9 OK 96 100 100 96 3.5-3.7 2.1/8035=53, 759=47...(7) HB3 LEU 55 + H GLU 56 OK 53 54 100 99 3.7-3.9 4.6=75, 6704/4.6=46...(12) HG2 LYS 52 - H GLU 56 far 0 52 0 - 6.0-6.8 QG1 VAL 29 - H SER 9 far 0 82 0 - 6.1-6.4 QD1 ILE 11 - H SER 9 far 0 98 0 - 6.5-6.7 QG2 VAL 69 - H GLU 56 far 0 56 0 - 6.6-7.1 QD2 LEU 36 - H GLU 56 far 0 53 0 - 6.8-7.0 QD1 ILE 67 - H GLU 56 far 0 45 0 - 7.4-7.9 QD2 LEU 36 - H SER 9 far 0 99 0 - 7.5-7.8 QD1 ILE 23 - H GLU 56 far 0 42 0 - 9.4-9.8 QG2 VAL 69 - H SER 9 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8035 from nnoeabs.peaks (1.62, 8.51, 118.95 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.99: HB ILE 28 + H SER 9 OK 98 100 100 98 2.4-2.6 9031/2.9=57...(8) HB2 LEU 55 + H GLU 56 OK 44 47 100 94 2.6-2.8 4.6=63, 6703/4.6=37...(10) HB2 ARG 66 - H GLU 56 far 0 31 0 - 4.6-5.2 HD2 LYS 58 - H GLU 56 far 0 56 0 - 6.8-7.1 HG13 ILE 67 - H GLU 56 far 0 41 0 - 8.8-9.4 HB2 LEU 70 - H GLU 56 far 0 49 0 - 9.0-9.6 HB2 GLN 50 - H GLU 56 far 0 56 0 - 9.0-9.4 HB ILE 11 - H SER 9 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 8042 from nnoeabs.peaks (1.09, 8.17, 119.03 ppm; 4.40 A increased from 3.52 A): 1 out of 2 assignments used, quality = 0.61: HG12 ILE 11 + H PHE 10 OK 61 61 100 99 4.2-4.4 3.8/8725=46, ~10287=43...(11) QG2 THR 8 - H PHE 10 far 0 100 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 8043 from nnoeabs.peaks (0.67, 8.17, 119.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 28 + H PHE 10 OK 98 98 100 100 3.5-3.7 790=89, 2.1/774=62...(17) Violated in 0 structures by 0.00 A. Peak 8065 from nnoeabs.peaks (5.04, 8.97, 120.10 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + H ILE 11 OK 99 100 100 99 3.5-3.7 9016=69, 8045/6081=62...(12) HA PRO 35 - H ILE 11 far 0 98 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 8067 from nnoeabs.peaks (4.27, 9.16, 127.98 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.73: HA VAL 102 + H LEU 12 OK 73 73 100 99 3.6-4.0 9024=83, 8061/6098=74...(5) HA ALA 24 - H LEU 12 far 0 91 0 - 8.4-8.5 HA ILE 28 - H LEU 12 far 0 90 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 8114 from nnoeabs.peaks (6.83, 7.31, 113.99 ppm; 3.67 A increased from 3.45 A): 1 out of 6 assignments used, quality = 0.83: HZ2 TRP 80 + H ASN 20 OK 83 92 100 91 3.0-3.7 5698=49, 2.8/8861=38...(6) HZ2 TRP 80 - HE22 GLN 81 far 0 39 0 - 6.5-11.7 HD1 TRP 42 - H ASN 20 far 0 100 0 - 6.7-7.0 HZ PHE 41 - H ASN 20 far 0 100 0 - 6.9-9.9 HD1 TRP 42 - HE22 GLN 81 far 0 48 0 - 7.4-12.3 HD21 ASN 87 - HE22 GLN 81 far 0 47 0 - 9.8-14.7 Violated in 3 structures by 0.00 A. Peak 8115 from nnoeabs.peaks (1.87, 7.31, 113.99 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 17 + H ASN 20 OK 97 98 100 99 2.7-3.5 1.8/6237=90, 3.1/8116=53...(7) HB3 GLN 86 - HE22 GLN 81 far 0 22 0 - 7.9-12.3 HB3 ARG 44 - H ASN 20 far 0 97 0 - 9.3-11.2 HB2 GLN 89 - H ASN 20 far 0 98 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 8116 from nnoeabs.peaks (0.85, 7.31, 113.99 ppm; 4.25 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 17 + H ASN 20 OK 96 96 100 100 3.0-4.3 3.1/6237=75, 10300=70...(8) HB2 LYS 84 - HE22 GLN 81 far 7 44 15 - 3.2-8.2 QD2 LEU 17 - H ASN 20 far 0 99 0 - 4.4-5.2 QD1 LEU 109 - H ASN 20 far 0 99 0 - 7.2-18.8 HB2 LYS 84 - H ASN 20 far 0 98 0 - 8.9-10.4 HG LEU 15 - H ASN 20 far 0 99 0 - 9.6-9.9 Violated in 1 structures by 0.00 A. Peak 8168 from nnoeabs.peaks (1.11, 7.17, 109.31 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.85: QG2 THR 8 + HE21 GLN 27 OK 85 85 100 99 2.0-2.3 10325/1.7=74...(10) QG2 THR 5 - HE21 GLN 27 far 0 85 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 8169 from nnoeabs.peaks (0.74, 7.17, 109.31 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 29 + HE21 GLN 27 OK 98 98 100 100 2.9-3.1 9075=81, 10326/1.7=52...(10) QG1 VAL 29 - HE21 GLN 27 far 0 96 0 - 4.4-4.6 QD1 ILE 11 - HE21 GLN 27 far 0 79 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 8176 from nnoeabs.peaks (5.31, 8.52, 126.46 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 10 + H ILE 28 OK 98 99 100 100 2.6-2.7 8729=59, 8045/6351=55...(18) HA ASP 26 - H ILE 28 far 0 100 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 8181 from nnoeabs.peaks (5.26, 8.20, 128.13 ppm; 3.04 A): 1 out of 1 assignment used, quality = 0.99: HA THR 33 + H VAL 29 OK 99 100 100 100 1.9-2.0 8226=73, 8223/6367=51...(13) Violated in 0 structures by 0.00 A. Peak 8208 from nnoeabs.peaks (3.95, 8.00, 109.20 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.62: HA3 GLY 30 + H GLY 32 OK 62 68 100 92 4.3-4.3 1.8/8209=63...(5) HB THR 33 - H GLY 32 far 0 100 0 - 6.5-6.5 Violated in 1 structures by 0.00 A. Peak 8209 from nnoeabs.peaks (3.64, 8.00, 109.20 ppm; 4.89 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.76: HA2 GLY 30 + H GLY 32 OK 76 77 100 98 4.6-4.6 1.8/8208=91...(3) HB3 SER 34 - H GLY 32 far 0 99 0 - 6.2-6.3 HB3 SER 9 - H GLY 32 far 0 100 0 - 8.3-10.2 HB2 SER 9 - H GLY 32 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 8210 from nnoeabs.peaks (0.75, 8.00, 109.20 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 29 + H GLY 32 OK 97 100 100 97 3.5-3.5 2.1/9084=44, 9085=43...(10) QG2 VAL 29 - H GLY 32 far 0 90 0 - 4.0-4.0 QG2 ILE 28 - H GLY 32 far 0 68 0 - 4.1-4.2 QD1 ILE 11 - H GLY 32 far 0 93 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 8212 from nnoeabs.peaks (0.74, 8.24, 113.07 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 29 + H THR 33 OK 94 95 100 99 4.1-4.1 8224/3.0=71...(8) QG1 VAL 29 - H THR 33 far 0 99 0 - 5.4-5.5 QD1 ILE 11 - H THR 33 far 0 87 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 8215 from nnoeabs.peaks (0.73, 9.01, 117.64 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + H SER 34 OK 100 100 100 100 3.0-3.1 8183=72, 10350/6430=55...(13) QD1 ILE 11 - H SER 34 far 0 65 0 - 4.5-4.8 QG1 VAL 29 - H SER 34 far 0 90 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 8216 from nnoeabs.peaks (2.34, 9.01, 117.64 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 26 + H SER 34 OK 94 98 100 96 3.4-3.5 8217/939=63...(5) HB2 ASP 26 - H SER 34 far 0 95 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 8220 from nnoeabs.peaks (4.27, 9.01, 117.64 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: HA ILE 28 + H SER 34 OK 95 95 100 100 3.2-3.2 9023=90, 8223/6425=72...(8) HA VAL 29 - H SER 34 far 0 70 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 8228 from nnoeabs.peaks (9.19, 9.01, 117.64 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.94: H GLN 27 + H SER 34 OK 94 95 100 99 3.6-3.6 6321=81, 6324/8216=43...(13) Violated in 0 structures by 0.00 A. Peak 8256 from nnoeabs.peaks (2.20, 7.82, 106.16 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.98: HB2 PRO 35 + H THR 37 OK 98 98 100 100 5.0-5.3 2.3/8268=97, 1.8/9139=96 HG3 GLN 27 - H THR 37 far 0 98 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 8267 from nnoeabs.peaks (7.46, 7.82, 106.16 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.98: H VAL 25 + H THR 37 OK 98 100 100 98 3.3-3.6 8971=63, 8266/6456=53...(7) HZ2 TRP 60 - H THR 37 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 8268 from nnoeabs.peaks (5.04, 7.82, 106.16 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 35 + H THR 37 OK 97 100 100 98 3.8-4.0 3.6/6447=65, 2.3/9139=57...(5) HA GLN 27 - H THR 37 far 0 97 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 8269 from nnoeabs.peaks (7.08, 8.28, 114.78 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 40 + H SER 38 OK 95 97 100 98 3.4-3.9 10400/6462=58...(6) HZ PHE 40 + H SER 38 OK 89 99 100 90 2.6-3.6 2.2/10881=53...(7) Violated in 0 structures by 0.00 A. Peak 8279 from nnoeabs.peaks (0.20, 9.07, 121.99 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 24 + H PHE 40 OK 100 100 100 100 4.2-4.3 8145=92, 9199/6480=78...(6) QG1 VAL 102 - H PHE 40 far 0 82 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8280 from nnoeabs.peaks (0.13, 9.07, 121.99 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + H PHE 40 OK 100 100 100 100 2.5-2.9 8137=97, 602/8562=57...(11) QD1 LEU 15 - H PHE 40 far 0 96 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 8281 from nnoeabs.peaks (1.24, 9.07, 121.99 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.96: HG13 ILE 23 + H PHE 40 OK 96 96 100 100 3.5-4.3 8905=96, 1.8/9212=91...(10) HB3 LEU 15 - H PHE 40 far 0 93 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 8285 from nnoeabs.peaks (0.14, 9.31, 123.27 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 22 + H PHE 41 OK 99 99 100 100 3.8-4.1 8888=98, 8132/3.0=90...(9) QD1 LEU 15 - H PHE 41 far 0 93 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 8294 from nnoeabs.peaks (5.62, 8.73, 120.28 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: HA TRP 42 + H ALA 45 OK 95 100 100 95 1.9-1.9 2.5/9267=48...(10) HA ALA 22 - H ALA 45 far 0 98 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 8318 from nnoeabs.peaks (1.25, 6.75, 115.43 ppm; 3.52 A): 1 out of 1 assignment used, quality = 0.99: HD2 LYS 52 + HE21 GLN 49 OK 99 100 100 100 2.0-2.4 8319/1.7=64, 1.8/9376=54...(13) Violated in 0 structures by 0.00 A. Peak 8319 from nnoeabs.peaks (1.25, 7.83, 115.43 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: HD2 LYS 52 + HE22 GLN 49 OK 98 99 100 100 2.7-3.8 8318/1.7=83, 9427=54...(12) Violated in 0 structures by 0.00 A. Peak 8320 from nnoeabs.peaks (7.57, 8.05, 116.44 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.96: H GLN 49 + H GLN 50 OK 96 100 100 96 2.7-2.9 9351=70, 9356/6583=48...(6) Violated in 0 structures by 0.00 A. Peak 8327 from nnoeabs.peaks (-0.14, 8.09, 121.12 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + H LYS 52 OK 100 100 100 100 2.5-3.0 9838=85, 8464/3.0=58...(25) Violated in 0 structures by 0.00 A. Peak 8410 from nnoeabs.peaks (1.59, 8.85, 117.44 ppm; 3.59 A increased from 3.02 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 62 + H ALA 64 OK 98 99 100 100 3.2-3.5 10459=98, 8412/6837=67...(9) HG13 ILE 67 - H ALA 64 far 0 99 0 - 4.8-4.8 HB2 ARG 66 - H ALA 64 far 0 100 0 - 7.7-7.8 HB2 LEU 55 - H ALA 64 far 0 95 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 8411 from nnoeabs.peaks (1.81, 8.85, 117.44 ppm; 4.97 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 67 + H ALA 64 OK 100 100 100 100 4.6-4.7 1998/6835=95...(12) Violated in 0 structures by 0.00 A. Peak 8412 from nnoeabs.peaks (1.58, 6.88, 115.50 ppm; 2.80 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 62 + H ASP 65 OK 99 100 100 99 2.3-2.6 8386=77, 10459/6837=33...(11) HB3 LYS 58 - H TRP 60 far 0 59 0 - 4.2-4.3 HG13 ILE 67 - H ASP 65 far 0 91 0 - 5.0-5.1 HB2 ARG 66 - H ASP 65 far 0 98 0 - 6.2-6.3 QB ALA 62 - H TRP 60 far 0 75 0 - 7.4-7.5 HB2 LEU 55 - H ASP 65 far 0 82 0 - 8.2-8.9 HB2 LEU 55 - H TRP 60 far 0 55 0 - 9.4-9.7 HG LEU 36 - H TRP 60 far 0 71 0 - 9.4-9.7 HB3 LYS 58 - H ASP 65 far 0 87 0 - 9.8-10.1 HB2 ARG 66 - H TRP 60 far 0 71 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8413 from nnoeabs.peaks (0.33, 6.88, 115.50 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.53: HB2 LYS 58 + H TRP 60 OK 53 57 100 92 2.9-3.0 6801/6790=56...(6) QG2 ILE 61 - H ASP 65 far 0 98 0 - 4.3-4.5 QG2 ILE 61 - H TRP 60 far 0 71 0 - 5.5-5.6 QD2 LEU 55 - H ASP 65 far 0 100 0 - 7.3-7.8 QD2 LEU 55 - H TRP 60 far 0 74 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 8418 from nnoeabs.peaks (0.33, 7.83, 120.22 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.98: QG2 ILE 61 + H ARG 66 OK 98 99 100 100 3.0-3.1 8384=81, 8422/3.0=46...(14) QD2 LEU 55 - H ARG 66 far 0 100 0 - 5.4-5.9 HB2 LYS 58 - H ARG 66 far 0 87 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 8446 from nnoeabs.peaks (1.09, 7.05, 114.06 ppm; 4.41 A): 0 out of 1 assignment used, quality = 0.00: HG3 ARG 66 - HD21 ASN 68 far 0 61 0 - 9.7-10.0 Violated in 20 structures by 5.44 A. Peak 8447 from nnoeabs.peaks (0.88, 7.05, 114.06 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.98: QG1 VAL 69 + HD21 ASN 68 OK 98 99 100 100 3.0-3.3 8459=96, 9804/3.5=66...(7) QG2 ILE 11 - HD21 ASN 68 far 0 77 0 - 6.2-6.7 QD1 LEU 12 - HD21 ASN 68 far 0 68 0 - 6.4-6.8 QG2 VAL 25 - HD21 ASN 68 far 0 70 0 - 7.1-7.6 QG2 ILE 67 - HD21 ASN 68 far 0 93 0 - 7.3-7.4 QG2 VAL 103 - HD21 ASN 68 far 0 97 0 - 8.2-8.8 QD1 LEU 51 - HD21 ASN 68 far 0 87 0 - 8.6-9.0 QG1 VAL 6 - HD21 ASN 68 far 0 61 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 8448 from nnoeabs.peaks (0.90, 7.99, 114.06 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 69 + HD22 ASN 68 OK 99 99 100 100 2.0-2.4 8459/1.7=98...(9) QG2 ILE 67 - HD22 ASN 68 far 0 100 0 - 6.5-6.7 QG2 VAL 103 - HD22 ASN 68 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8472 from nnoeabs.peaks (0.90, 6.80, 111.21 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + HD21 ASN 71 OK 100 100 100 100 2.2-2.5 8437=100, 8440/1.7=65...(8) QG1 VAL 69 - HD21 ASN 71 far 0 99 0 - 8.0-8.4 HG3 LYS 52 - HD21 ASN 71 far 0 63 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 8473 from nnoeabs.peaks (0.97, 6.75, 111.17 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.98: QG2 THR 74 + HD22 ASN 78 OK 98 99 100 99 2.0-2.5 8482=95, 2349/1.7=72...(7) QG1 VAL 76 - HD22 ASN 78 far 0 75 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8475 from nnoeabs.peaks (0.90, 7.79, 111.21 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 67 + HD22 ASN 71 OK 100 100 100 100 2.6-3.0 8440=100, 8437/1.7=81...(9) QG1 VAL 69 - HD22 ASN 71 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 8487 from nnoeabs.peaks (0.84, 8.38, 120.97 ppm; 3.76 A increased from 3.54 A): 1 out of 12 assignments used, quality = 1.00: QD1 LEU 12 + H ALA 73 OK 100 100 100 100 3.3-3.6 2.1/8488=78...(13) QD1 LEU 109 - H GLU 110 far 0 68 0 - 4.3-4.8 QG2 VAL 102 - H ALA 73 far 0 100 0 - 4.7-5.0 QD2 LEU 17 - H GLU 110 far 0 68 0 - 5.2-15.6 QG2 VAL 25 - H ALA 73 far 0 100 0 - 5.8-6.2 QG2 ILE 23 - H ALA 73 far 0 61 0 - 5.9-6.3 QD1 LEU 17 - H GLU 110 far 0 67 0 - 6.0-17.2 QD1 LEU 51 - H ALA 73 far 0 96 0 - 6.6-7.0 QG1 VAL 103 - H GLU 110 far 0 45 0 - 6.9-16.7 QD1 ILE 67 - H ALA 73 far 0 57 0 - 8.3-8.6 QG2 ILE 11 - H ALA 73 far 0 99 0 - 8.6-8.9 HG LEU 15 - H GLU 110 far 0 68 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 8488 from nnoeabs.peaks (0.62, 8.38, 120.97 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + H ALA 73 OK 99 99 100 100 2.9-3.3 8080=81, 8490/3.0=58...(17) QD1 ILE 77 - H ALA 73 far 0 73 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 8515 from nnoeabs.peaks (0.98, 7.57, 111.17 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 74 + HD21 ASN 78 OK 95 97 100 97 2.3-2.9 8482/1.7=75, 2349=73...(7) QG1 VAL 76 - HD21 ASN 78 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 8525 from nnoeabs.peaks (0.86, 8.85, 115.51 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.85: QG2 VAL 102 + H GLU 101 OK 85 87 100 98 3.3-3.6 10301=62, 2889/7268=54...(9) QG2 VAL 103 - H GLU 101 far 0 73 0 - 6.7-6.9 QG2 ILE 11 - H GLU 101 far 0 98 0 - 6.9-7.5 HD2 LYS 98 - H GLU 101 far 0 100 0 - 7.0-8.9 QG1 VAL 103 - H GLU 101 far 0 99 0 - 8.4-8.6 QD1 LEU 12 - H GLU 101 far 0 95 0 - 8.5-8.9 QG1 VAL 69 - H GLU 101 far 0 79 0 - 9.0-9.3 Violated in 1 structures by 0.00 A. Peak 8562 from nnoeabs.peaks (8.80, 9.07, 121.99 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H ILE 23 + H PHE 40 OK 99 100 100 99 2.5-2.8 8895=67, 602/8280=46...(13) Violated in 0 structures by 0.00 A. Peak 8597 from nnoeabs.peaks (4.39, 8.62, 127.23 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 103 + H PHE 104 OK 100 100 100 100 2.1-2.2 3.6=100 HA GLU 101 - H PHE 104 far 0 70 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 8598 from nnoeabs.peaks (8.62, 8.62, 127.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 104 + H PHE 104 OK 100 100 - 100 Peak 8599 from nnoeabs.peaks (2.94, 8.62, 127.23 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 104 + H PHE 104 OK 100 100 100 100 3.6-3.8 4.1=100 HB2 PHE 104 + H PHE 104 OK 99 99 100 100 2.3-2.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 8600 from nnoeabs.peaks (2.78, 8.41, 115.44 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + H TRP 48 OK 100 100 100 100 2.3-2.7 4.0=100 HE3 LYS 52 - H TRP 48 far 0 92 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 8601 from nnoeabs.peaks (3.39, 8.41, 115.44 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + H TRP 48 OK 100 100 100 100 2.3-2.8 4.0=100 HB3 PHE 40 - H TRP 48 far 0 100 0 - 5.7-6.0 HA ILE 77 - H TRP 48 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 8606 from nnoeabs.peaks (8.41, 8.41, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TRP 48 + H TRP 48 OK 100 100 - 100 Peak 8607 from nnoeabs.peaks (7.57, 7.57, 118.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 49 + H GLN 49 OK 100 100 - 100 Peak 8608 from nnoeabs.peaks (3.46, 7.57, 118.11 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + H GLN 49 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 51 - H GLN 49 far 0 97 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 8610 from nnoeabs.peaks (9.46, 9.45, 118.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 81 + H GLN 81 OK 100 100 - 100 Peak 8614 from nnoeabs.peaks (6.81, 9.20, 127.20 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 80 + HE1 TRP 80 OK 100 100 100 100 2.8-2.8 2.8=100 HD1 TRP 42 - HE1 TRP 80 far 0 94 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 8617 from nnoeabs.peaks (9.74, 9.74, 130.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HE1 TRP 16 OK 100 100 - 100 Peak 8618 from nnoeabs.peaks (7.16, 9.74, 130.22 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 16 + HE1 TRP 16 OK 100 100 100 100 2.6-2.6 2.6=100 QD PHE 104 - HE1 TRP 16 far 0 95 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 8619 from nnoeabs.peaks (7.47, 9.74, 130.22 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 16 + HE1 TRP 16 OK 100 100 100 100 2.8-2.8 2.8=100 HE22 GLN 89 - HE1 TRP 16 far 3 69 5 - 4.9-11.8 HZ3 TRP 16 - HE1 TRP 16 far 0 87 0 - 5.9-5.9 Violated in 0 structures by 0.00 A. Peak 8637 from nnoeabs.peaks (9.51, 9.51, 130.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HE1 TRP 48 OK 100 100 - 100 Peak 8638 from nnoeabs.peaks (7.32, 9.51, 130.48 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HE1 TRP 48 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8639 from nnoeabs.peaks (6.70, 9.51, 130.48 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HE1 TRP 48 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8642 from nnoeabs.peaks (10.44, 10.44, 130.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HE1 TRP 60 OK 100 100 - 100 Peak 8643 from nnoeabs.peaks (7.46, 10.44, 130.59 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HE1 TRP 60 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8644 from nnoeabs.peaks (7.19, 10.44, 130.59 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + HE1 TRP 60 OK 100 100 100 100 2.6-2.6 2.6=100 HZ3 TRP 60 - HE1 TRP 60 far 0 84 0 - 5.9-5.9 HE21 GLN 27 - HE1 TRP 60 far 0 92 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 8657 from nnoeabs.peaks (9.52, 8.47, 115.55 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 48 + H THR 74 OK 98 98 100 100 3.5-4.1 9307=95, 2.6/9913=64...(11) Violated in 0 structures by 0.00 A. Peak 8671 from nnoeabs.peaks (4.72, 8.14, 122.35 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.56: HA PHE 79 + H PHE 79 OK 56 56 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 8699 from nnoeabs.peaks (7.00, 8.51, 118.95 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.57: H ALA 57 + H GLU 56 OK 45 45 100 100 2.6-2.7 4.5=80, 6735/4.0=53...(14) H LYS 58 + H GLU 56 OK 22 54 45 92 4.2-4.5 9561/3.6=55, 9560/3.0=55...(5) H ILE 61 - H GLU 56 far 0 39 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 8707 from nnoeabs.peaks (0.97, 8.17, 119.03 ppm; 4.02 A): 0 out of 3 assignments used, quality = 0.00: HG13 ILE 28 - H PHE 10 far 0 94 0 - 5.0-5.1 QG1 VAL 25 - H PHE 10 far 0 100 0 - 5.9-6.1 QG2 THR 37 - H PHE 10 far 0 85 0 - 9.5-9.8 Violated in 20 structures by 0.76 A. Peak 8708 from nnoeabs.peaks (0.88, 8.17, 119.03 ppm; 4.86 A increased from 4.09 A): 1 out of 7 assignments used, quality = 0.99: QG1 VAL 69 + H PHE 10 OK 99 99 100 100 4.5-4.6 8453/6073=80...(6) QG2 ILE 11 - H PHE 10 far 0 75 0 - 5.6-5.7 QG1 VAL 6 - H PHE 10 far 0 59 0 - 6.0-10.1 QG2 VAL 25 - H PHE 10 far 0 68 0 - 7.8-8.0 QG2 VAL 103 - H PHE 10 far 0 98 0 - 8.1-8.4 QD1 LEU 12 - H PHE 10 far 0 65 0 - 8.4-8.8 QD1 LEU 51 - H PHE 10 far 0 85 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 8709 from nnoeabs.peaks (0.78, 8.17, 119.03 ppm; 4.16 A): 0 out of 5 assignments used, quality = 0.00: QG2 ILE 28 - H PHE 10 far 0 100 0 - 5.2-5.3 QD1 ILE 11 - H PHE 10 far 0 97 0 - 5.3-5.5 QD2 LEU 36 - H PHE 10 far 0 99 0 - 6.3-6.5 QG2 VAL 69 - H PHE 10 far 0 100 0 - 6.5-6.6 QG1 VAL 29 - H PHE 10 far 0 81 0 - 9.3-9.5 Violated in 20 structures by 0.36 A. Peak 8710 from nnoeabs.peaks (1.62, 8.17, 119.03 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HB ILE 28 + H PHE 10 OK 100 100 100 100 4.2-4.4 9031/6069=76...(14) HB ILE 11 - H PHE 10 far 0 98 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 8725 from nnoeabs.peaks (4.60, 8.17, 119.03 ppm; 4.91 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.79: HA ILE 11 + H PHE 10 OK 79 79 100 100 4.8-4.8 3.0/6078=72, 3.8/8042=65...(7) HA THR 8 - H PHE 10 far 0 100 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 8726 from nnoeabs.peaks (7.24, 8.17, 119.03 ppm; 5.14 A increased from 4.33 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 10 + H PHE 10 OK 100 100 100 100 4.9-5.1 2.2/6075=100...(6) HZ3 TRP 60 - H PHE 10 far 0 88 0 - 7.7-8.0 HH2 TRP 60 - H PHE 10 far 0 96 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 8734 from nnoeabs.peaks (8.52, 8.97, 120.10 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 1.00: H ILE 28 + H ILE 11 OK 100 100 100 100 4.4-4.5 8176/6081=83...(12) H SER 9 - H ILE 11 far 0 99 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 8748 from nnoeabs.peaks (2.33, 8.97, 120.10 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: HB2 ASP 26 + H ILE 11 OK 98 98 100 100 4.2-4.3 8049/6088=89...(6) HB3 ASP 26 + H ILE 11 OK 79 100 100 79 4.7-5.0 8986/177=35...(5) HG2 GLN 72 - H ILE 11 far 0 59 0 - 8.1-8.5 HB2 GLU 101 - H ILE 11 far 0 90 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8756 from nnoeabs.peaks (0.98, 8.97, 120.10 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.81: QG1 VAL 25 + H ILE 11 OK 81 99 100 81 2.7-3.0 8950/6083=38...(7) HG13 ILE 28 - H ILE 11 far 0 79 0 - 4.6-4.8 QG2 THR 33 - H ILE 11 far 0 70 0 - 5.3-5.5 QG2 THR 37 - H ILE 11 far 0 97 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8792 from nnoeabs.peaks (0.50, 8.85, 126.44 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 14 + H LYS 13 OK 99 100 100 100 4.0-4.2 8090/6114=73...(8) QD2 LEU 51 - H LYS 13 far 0 91 0 - 5.4-5.8 HG12 ILE 77 - H LYS 13 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8793 from nnoeabs.peaks (0.19, 8.85, 126.44 ppm; 4.43 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 24 + H LYS 13 OK 99 100 100 99 3.2-3.4 4.4/10800=52...(13) QG1 VAL 102 + H LYS 13 OK 59 70 90 95 3.9-4.6 8073/6116=51, 10220=47...(10) Violated in 0 structures by 0.00 A. Peak 8805 from nnoeabs.peaks (0.96, 8.85, 126.44 ppm; 4.97 A increased from 4.67 A): 1 out of 6 assignments used, quality = 0.95: QG1 VAL 25 + H LYS 13 OK 95 96 100 98 4.8-5.0 3.2/10800=80...(5) QG1 VAL 14 - H LYS 13 far 0 98 0 - 6.2-6.4 QG1 VAL 76 - H LYS 13 far 0 93 0 - 6.8-7.2 QG2 THR 37 - H LYS 13 far 0 63 0 - 6.9-7.3 HB2 LEU 15 - H LYS 13 far 0 100 0 - 7.7-8.1 HG13 ILE 28 - H LYS 13 far 0 100 0 - 9.6-10.0 Violated in 1 structures by 0.00 A. Peak 8808 from nnoeabs.peaks (0.20, 8.54, 119.92 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 24 + H VAL 14 OK 100 100 100 100 4.6-5.0 8540/5.0=69, 8797/273=65...(9) QG1 VAL 102 + H VAL 14 OK 85 85 100 100 3.4-3.7 10219=85, 8527/352=78...(6) Violated in 0 structures by 0.00 A. Peak 8810 from nnoeabs.peaks (0.88, 8.54, 119.92 ppm; 4.45 A): 1 out of 10 assignments used, quality = 0.99: QG1 VAL 103 + H VAL 14 OK 99 99 100 100 3.8-4.1 10234=99, 2.1/8531=82...(8) QG2 VAL 103 - H VAL 14 far 0 96 0 - 5.0-5.3 QD1 LEU 12 - H VAL 14 far 0 70 0 - 6.1-6.3 HG LEU 15 - H VAL 14 far 0 59 0 - 6.1-6.4 QG2 ILE 11 - H VAL 14 far 0 79 0 - 6.5-6.6 QG2 VAL 25 - H VAL 14 far 0 71 0 - 7.2-7.4 QD1 LEU 109 - H VAL 14 far 0 59 0 - 8.5-16.7 QD1 LEU 51 - H VAL 14 far 0 88 0 - 9.2-9.6 QD2 LEU 17 - H VAL 14 far 0 63 0 - 9.4-9.9 QG1 VAL 69 - H VAL 14 far 0 98 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 8811 from nnoeabs.peaks (1.89, 8.54, 119.92 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.94: HB VAL 103 + H VAL 14 OK 94 94 100 100 3.6-4.0 2.1/10221=94, 8531=94...(9) HB3 LEU 12 - H VAL 14 far 0 85 0 - 6.5-6.7 HB3 GLN 96 - H VAL 14 far 0 96 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 8820 from nnoeabs.peaks (8.43, 8.89, 126.92 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.78: H ALA 22 + H LEU 15 OK 78 79 100 99 2.9-3.3 2.9/8887=81, 11193=62...(8) H ASP 18 - H LEU 15 far 0 82 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8828 from nnoeabs.peaks (5.13, 8.89, 126.92 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HA LYS 13 - H LEU 15 far 0 91 0 - 6.0-6.4 HA ASN 20 - H LEU 15 far 0 87 0 - 8.7-9.4 HA VAL 25 - H LEU 15 far 0 87 0 - 9.4-10.0 Violated in 20 structures by 1.57 A. Peak 8829 from nnoeabs.peaks (5.49, 8.89, 126.92 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.98: HA ILE 23 + H LEU 15 OK 98 99 100 99 3.4-3.9 3.2/6152=74, 8814/363=66...(6) Violated in 0 structures by 0.00 A. Peak 8841 from nnoeabs.peaks (4.46, 6.92, 124.25 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.94: HA VAL 21 + H LEU 17 OK 94 96 100 98 2.5-3.7 8698=80, 8705/4.8=57...(4) HA GLN 19 - H LEU 17 far 0 68 0 - 6.0-7.7 HA SER 107 - H LEU 17 far 0 92 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 8861 from nnoeabs.peaks (9.20, 7.31, 113.99 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.97: HE1 TRP 80 + H ASN 20 OK 97 100 100 97 3.2-4.9 2.8/8114=88, ~10512=37...(5) H TRP 16 - H ASN 20 far 0 77 0 - 7.9-9.3 HE1 TRP 80 - HE22 GLN 81 far 0 48 0 - 8.3-12.6 Violated in 1 structures by 0.00 A. Peak 8862 from nnoeabs.peaks (2.75, 7.31, 113.99 ppm; 5.01 A): 2 out of 3 assignments used, quality = 0.85: HB3 ASP 18 + H ASN 20 OK 77 99 85 91 4.0-5.5 8544/5.0=61, 8847/4.6=44...(5) HG2 GLN 81 + HE22 GLN 81 OK 33 33 100 100 2.1-4.1 3.5=100 HB2 ASP 18 - H ASN 20 poor 17 100 40 44 4.2-6.5 8848/8115=31...(3) Violated in 0 structures by 0.00 A. Peak 8864 from nnoeabs.peaks (0.84, 7.63, 113.39 ppm; 5.95 A): 2 out of 10 assignments used, quality = 0.95: QD1 LEU 17 + HD21 ASN 20 OK 93 100 95 98 2.8-7.0 8595/3.5=84, 8116/5.7=63...(4) QD2 LEU 17 + HD21 ASN 20 OK 27 100 30 89 4.1-8.7 ~8595=65, 8596/3.5=38...(4) QD2 LEU 17 - HE21 GLN 19 far 5 99 5 - 6.0-8.4 QD1 LEU 17 - HE21 GLN 19 far 0 99 0 - 6.8-8.6 QD1 LEU 109 - HD21 ASN 20 far 0 100 0 - 7.9-21.9 QG2 ILE 23 - HD21 ASN 20 far 0 61 0 - 8.1-10.4 HB2 LYS 84 - HD21 ASN 20 far 0 100 0 - 8.2-11.7 HB2 LYS 84 - HE21 GLN 19 far 0 99 0 - 9.0-11.7 QD1 LEU 109 - HE21 GLN 19 far 0 99 0 - 9.7-20.8 HG LEU 15 - HD21 ASN 20 far 0 100 0 - 9.8-14.1 Violated in 1 structures by 0.04 A. Peak 8877 from nnoeabs.peaks (9.29, 8.68, 116.09 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.92: H TRP 42 + H VAL 21 OK 92 99 100 93 3.3-3.7 9235/6267=69...(4) H PHE 41 - H VAL 21 far 0 95 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 8895 from nnoeabs.peaks (9.08, 8.80, 113.81 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: H PHE 40 + H ILE 23 OK 99 99 100 100 2.5-2.8 8562=99, 8280/602=59...(13) Violated in 0 structures by 0.00 A. Peak 8923 from nnoeabs.peaks (4.61, 8.80, 113.81 ppm; 4.89 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 41 + H ILE 23 OK 96 100 100 96 4.3-4.6 8132/602=82...(3) HB THR 37 - H ILE 23 far 0 90 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 8924 from nnoeabs.peaks (4.54, 8.80, 113.81 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.91: HA TYR 39 + H ILE 23 OK 91 91 100 100 4.0-4.3 10354=89, 3.6/8562=86...(4) HA ALA 45 - H ILE 23 far 0 71 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8937 from nnoeabs.peaks (0.51, 8.92, 123.89 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.98: QG2 VAL 14 + H ALA 24 OK 98 98 100 99 3.5-4.0 8812/4.4=65...(9) QD2 LEU 51 - H ALA 24 far 0 63 0 - 4.8-5.0 HG12 ILE 77 - H ALA 24 far 0 97 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 8938 from nnoeabs.peaks (0.84, 8.92, 123.89 ppm; 3.50 A increased from 3.30 A): 1 out of 10 assignments used, quality = 0.98: QD1 LEU 12 + H ALA 24 OK 98 99 100 99 3.4-3.4 10845=94, 2.1/10846=35...(8) QG2 ILE 23 - H ALA 24 far 0 68 0 - 3.7-3.8 QG2 VAL 25 - H ALA 24 far 0 99 0 - 3.8-4.0 QD1 LEU 51 - H ALA 24 far 0 93 0 - 5.3-5.7 QG2 VAL 102 - H ALA 24 far 0 100 0 - 6.8-7.1 QG1 VAL 103 - H ALA 24 far 0 71 0 - 6.9-7.4 QG2 ILE 11 - H ALA 24 far 0 98 0 - 7.3-7.4 HG LEU 15 - H ALA 24 far 0 100 0 - 8.5-9.0 QD1 LEU 17 - H ALA 24 far 0 100 0 - 8.9-9.7 QD1 LEU 109 - H ALA 24 far 0 100 0 - 9.4-19.6 Violated in 0 structures by 0.00 A. Peak 8940 from nnoeabs.peaks (1.16, 8.92, 123.89 ppm; 5.82 A): 3 out of 3 assignments used, quality = 1.00: HG3 LYS 13 + H ALA 24 OK 96 96 100 100 5.0-5.6 8540/2.9=94, 3.0/8941=78...(12) HG2 LYS 13 + H ALA 24 OK 96 96 100 100 5.5-5.8 ~8540=79, 3.0/8941=78...(12) HB2 LEU 12 + H ALA 24 OK 47 95 50 100 5.8-6.0 3.1/8938=98...(5) Violated in 0 structures by 0.00 A. Peak 8941 from nnoeabs.peaks (1.60, 8.92, 123.89 ppm; 5.41 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 13 + H ALA 24 OK 100 100 100 100 4.2-4.7 8797/2.9=84, ~8795=57...(10) HG13 ILE 77 - H ALA 24 far 0 77 0 - 7.3-7.6 HB ILE 11 - H ALA 24 far 0 81 0 - 7.9-8.1 HB2 GLN 50 - H ALA 24 far 0 90 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8959 from nnoeabs.peaks (5.39, 7.45, 115.93 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.69: HG1 THR 37 + H VAL 25 OK 69 71 100 97 1.9-2.5 3.0/8266=62...(6) HA VAL 14 - H VAL 25 far 0 75 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 8963 from nnoeabs.peaks (6.35, 8.92, 123.89 ppm; 5.75 A increased from 5.41 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 39 + H ALA 24 OK 100 100 100 100 4.5-5.8 8972/2.9=82, ~8147=65...(9) Violated in 0 structures by 0.00 A. Peak 8965 from nnoeabs.peaks (5.12, 8.92, 123.89 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 25 + H ALA 24 OK 99 99 100 100 4.7-4.8 10318=85, ~6303=71...(13) HA LYS 13 + H ALA 24 OK 65 65 100 100 4.6-4.8 3.0/8941=82, ~8797=60...(11) Violated in 0 structures by 0.00 A. Peak 8971 from nnoeabs.peaks (7.84, 7.45, 115.93 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.88: H THR 37 + H VAL 25 OK 88 88 100 100 3.3-3.6 8267=88, 6456/8266=58...(7) Violated in 0 structures by 0.00 A. Peak 8976 from nnoeabs.peaks (8.87, 9.00, 126.86 ppm; 4.86 A increased from 4.10 A): 1 out of 1 assignment used, quality = 0.95: H LYS 13 + H ASP 26 OK 95 96 100 99 4.3-4.6 10800/6312=78...(6) Violated in 0 structures by 0.00 A. Peak 8980 from nnoeabs.peaks (3.95, 9.18, 119.24 ppm; 5.44 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HB THR 33 + H GLN 27 OK 100 100 100 100 5.3-5.4 8217/6324=93...(4) Violated in 0 structures by 0.00 A. Peak 8981 from nnoeabs.peaks (3.71, 9.18, 119.24 ppm; 5.85 A increased from 5.20 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 35 + H GLN 27 OK 96 97 100 99 5.7-5.7 4.8/6321=79, 4.9/9115=66...(5) HB2 SER 34 + H GLN 27 OK 77 77 100 100 5.8-5.8 1.8/9115=97, 4.0/6321=89...(5) HA LEU 55 - H GLN 27 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8982 from nnoeabs.peaks (1.16, 9.00, 126.86 ppm; 4.87 A increased from 4.33 A): 2 out of 4 assignments used, quality = 0.98: HG3 LYS 13 + H ASP 26 OK 97 99 100 98 4.0-4.9 8787=74, 4.9/8976=47...(9) HG2 LYS 13 + H ASP 26 OK 43 99 45 96 4.7-5.3 1.8/8787=60, 4.9/8976=47...(8) HB2 LEU 12 - H ASP 26 far 0 90 0 - 5.4-5.6 QD1 LEU 36 - H ASP 26 far 0 99 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 8983 from nnoeabs.peaks (1.44, 9.00, 126.86 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.80: HG13 ILE 11 + H ASP 26 OK 80 92 100 87 4.0-4.2 2.9/8984=64...(4) HB2 LEU 36 - H ASP 26 far 0 96 0 - 4.7-5.1 HD3 LYS 13 - H ASP 26 far 0 65 0 - 5.8-6.8 HD2 LYS 13 - H ASP 26 far 0 65 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 8984 from nnoeabs.peaks (1.64, 9.00, 126.86 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.95: HB ILE 11 + H ASP 26 OK 95 100 100 95 3.0-3.2 2.9/8983=64, 8049/4.0=63...(7) HB3 LYS 13 - H ASP 26 far 0 63 0 - 6.7-7.0 HB ILE 28 - H ASP 26 far 0 95 0 - 8.3-8.4 HD2 LYS 58 - H ASP 26 far 0 96 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8996 from nnoeabs.peaks (1.75, 9.18, 119.24 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 36 + H GLN 27 OK 100 100 100 100 3.4-3.6 9141=99, 1.8/8997=89...(12) HB3 PRO 35 - H GLN 27 far 0 99 0 - 5.9-5.9 HG LEU 55 - H GLN 27 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8997 from nnoeabs.peaks (1.47, 9.18, 119.24 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 36 + H GLN 27 OK 98 99 100 100 2.2-2.3 9140=93, 1.8/9141=68...(12) HD3 LYS 13 - H GLN 27 far 0 99 0 - 8.5-9.6 HG3 LYS 58 - H GLN 27 far 0 100 0 - 9.0-9.5 HD2 LYS 13 - H GLN 27 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8998 from nnoeabs.peaks (1.15, 9.18, 119.24 ppm; 4.69 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 36 + H GLN 27 OK 100 100 100 100 3.7-3.9 9142=99, 2.1/9000=79...(15) HG3 LYS 13 - H GLN 27 far 0 100 0 - 7.4-8.0 HG2 LYS 13 - H GLN 27 far 0 100 0 - 8.2-9.0 HB2 LEU 12 - H GLN 27 far 0 70 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8999 from nnoeabs.peaks (1.01, 9.18, 119.24 ppm; 4.63 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.60: QG1 VAL 25 + H GLN 27 OK 60 61 100 97 4.3-4.6 4.1/6319=52...(9) QG2 THR 33 - H GLN 27 far 0 100 0 - 5.0-5.1 QG2 THR 37 - H GLN 27 far 0 96 0 - 5.8-6.0 HG12 ILE 11 - H GLN 27 far 0 68 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 9000 from nnoeabs.peaks (0.78, 9.18, 119.24 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 36 + H GLN 27 OK 97 97 100 100 3.6-3.7 2.1/9142=78, 3.1/8997=63...(15) QD1 ILE 11 - H GLN 27 far 0 99 0 - 5.3-5.5 QG2 ILE 28 - H GLN 27 far 0 100 0 - 6.6-6.6 QG1 VAL 29 - H GLN 27 far 0 87 0 - 7.4-7.5 QG2 VAL 69 - H GLN 27 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 9020 from nnoeabs.peaks (8.99, 8.52, 126.46 ppm; 4.69 A increased from 4.17 A): 2 out of 3 assignments used, quality = 0.94: H ILE 11 + H ILE 28 OK 84 84 100 100 4.4-4.5 8734=84, 9016/6351=82...(12) H SER 34 + H ILE 28 OK 66 94 70 100 4.7-4.8 9023/3.0=77, 944/8556=65...(10) H ASP 26 - H ILE 28 far 0 100 0 - 6.3-6.3 Violated in 0 structures by 0.00 A. Peak 9030 from nnoeabs.peaks (7.04, 8.52, 126.46 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 10 + H ILE 28 OK 100 100 100 100 4.4-4.5 9015/6351=87...(10) HD21 ASN 68 - H ILE 28 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9035 from nnoeabs.peaks (4.47, 8.52, 126.46 ppm; 4.89 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: HA SER 9 + H ILE 28 OK 100 100 100 100 4.5-4.6 9031/6359=79...(9) HA2 GLY 32 - H ILE 28 far 0 93 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 9049 from nnoeabs.peaks (3.66, 8.52, 126.46 ppm; 4.38 A increased from 3.89 A): 2 out of 4 assignments used, quality = 0.99: HB2 SER 9 + H ILE 28 OK 98 99 100 100 3.5-4.3 8036/6359=56...(13) HB3 SER 9 + H ILE 28 OK 24 99 25 97 4.0-5.2 3.0/9035=53, 4.3/6364=48...(12) HB3 SER 34 - H ILE 28 far 0 100 0 - 6.0-6.1 HD2 PRO 35 - H ILE 28 far 0 59 0 - 9.0-9.0 Violated in 0 structures by 0.00 A. Peak 9060 from nnoeabs.peaks (1.02, 8.20, 128.13 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 33 + H VAL 29 OK 100 100 100 100 3.3-3.3 11214=88, 8221/6367=69...(13) HG12 ILE 11 - H VAL 29 far 0 85 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 9067 from nnoeabs.peaks (3.95, 8.20, 128.13 ppm; 4.69 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: HB THR 33 + H VAL 29 OK 100 100 100 100 4.6-4.6 2.1/9060=97, 936/8181=92...(6) HA3 GLY 30 - H VAL 29 far 0 70 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 9068 from nnoeabs.peaks (3.84, 8.20, 128.13 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 32 + H VAL 29 OK 100 100 100 100 4.6-4.6 6413/10813=93...(7) Violated in 0 structures by 0.00 A. Peak 9070 from nnoeabs.peaks (4.44, 8.20, 128.13 ppm; 5.08 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 32 + H VAL 29 OK 99 99 100 100 4.8-4.8 3.0/10813=93...(5) HA SER 9 - H VAL 29 far 0 82 0 - 7.9-7.9 Violated in 0 structures by 0.00 A. Peak 9079 from nnoeabs.peaks (8.01, 8.20, 128.13 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: H GLY 32 + H VAL 29 OK 98 99 100 100 3.4-3.5 10813=99, 9084/6375=57...(9) Violated in 0 structures by 0.00 A. Peak 9080 from nnoeabs.peaks (9.02, 8.20, 128.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.99: H SER 34 + H VAL 29 OK 99 99 100 100 3.5-3.7 9081=93, 6425/8181=78...(10) H ASP 26 - H VAL 29 far 0 91 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 9081 from nnoeabs.peaks (8.21, 9.01, 117.64 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.94: H VAL 29 + H SER 34 OK 94 94 100 100 3.5-3.7 9080=90, 8181/6425=73...(10) H THR 33 - H SER 34 far 0 82 0 - 4.4-4.4 H PHE 10 - H SER 34 far 0 59 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 9096 from nnoeabs.peaks (1.01, 8.00, 109.20 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 33 + H GLY 32 OK 100 100 100 100 4.8-4.9 11214/10813=89...(5) Violated in 0 structures by 0.00 A. Peak 9102 from nnoeabs.peaks (1.82, 8.00, 109.20 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 29 + H GLY 32 OK 100 100 100 100 2.5-2.5 2.1/8210=95...(6) Violated in 0 structures by 0.00 A. Peak 9119 from nnoeabs.peaks (2.21, 9.01, 117.64 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.87: HG3 GLN 27 + H SER 34 OK 87 87 100 100 3.5-3.6 1.8/10349=86...(9) HB2 PRO 35 - H SER 34 far 0 85 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 9120 from nnoeabs.peaks (1.98, 9.01, 117.64 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 27 - H SER 34 far 0 100 0 - 5.2-5.3 HB3 GLN 27 - H SER 34 far 0 100 0 - 5.3-5.4 HB2 LYS 31 - H SER 34 far 0 100 0 - 7.6-8.8 Violated in 20 structures by 0.59 A. Peak 9121 from nnoeabs.peaks (1.84, 9.01, 117.64 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.85: HB VAL 29 + H SER 34 OK 85 85 100 100 5.0-5.2 2.1/8215=100...(6) Violated in 2 structures by 0.00 A. Peak 9152 from nnoeabs.peaks (5.32, 9.28, 125.30 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 26 + H LEU 36 OK 100 100 100 100 2.0-2.3 8547=97, 9179/6447=59...(10) HA PHE 10 - H LEU 36 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 9179 from nnoeabs.peaks (5.32, 7.82, 106.16 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 26 + H THR 37 OK 99 100 100 99 3.3-3.5 8977=57, 8547/6447=50...(10) HA PHE 10 - H THR 37 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 9194 from nnoeabs.peaks (0.21, 7.82, 106.16 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.90: QB ALA 24 + H THR 37 OK 90 99 100 92 4.5-4.8 3.5/8267=74...(4) Violated in 0 structures by 0.00 A. Peak 9195 from nnoeabs.peaks (0.86, 7.82, 106.16 ppm; 5.41 A increased from 4.33 A): 2 out of 7 assignments used, quality = 0.96: QG2 VAL 25 + H THR 37 OK 95 95 100 100 4.9-5.3 2.1/8970=85, 8969=85...(6) QD1 LEU 51 + H THR 37 OK 24 100 25 94 5.4-5.7 10291/3.9=75...(4) QD1 LEU 12 - H THR 37 far 0 94 0 - 7.3-7.8 QG1 VAL 69 - H THR 37 far 0 81 0 - 8.0-8.3 QG2 ILE 11 - H THR 37 far 0 98 0 - 8.6-8.8 QG2 VAL 103 - H THR 37 far 0 75 0 - 9.4-9.9 QG1 VAL 103 - H THR 37 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9209 from nnoeabs.peaks (0.77, 9.07, 121.99 ppm; 5.16 A increased from 4.86 A): 2 out of 3 assignments used, quality = 0.98: QD1 ILE 23 + H PHE 40 OK 92 92 100 100 4.7-5.0 2.1/9212=87, 2.1/8905=83...(8) QG2 ILE 23 + H PHE 40 OK 79 79 100 100 4.8-5.1 4.0/8562=78, 3.2/9212=75...(5) QD2 LEU 109 - H PHE 40 far 0 92 0 - 7.5-21.6 Violated in 0 structures by 0.00 A. Peak 9210 from nnoeabs.peaks (0.86, 9.07, 121.99 ppm; 4.89 A): 0 out of 7 assignments used, quality = 0.00: QG2 VAL 25 - H PHE 40 far 0 96 0 - 6.6-6.9 QD1 LEU 51 - H PHE 40 far 0 100 0 - 6.7-6.9 QD1 LEU 17 - H PHE 40 far 0 84 0 - 6.8-7.5 QD1 LEU 12 - H PHE 40 far 0 96 0 - 6.9-7.4 QD1 LEU 109 - H PHE 40 far 0 91 0 - 8.0-20.2 HG LEU 15 - H PHE 40 far 0 91 0 - 8.8-9.7 QD2 LEU 17 - H PHE 40 far 0 93 0 - 8.8-9.9 Violated in 20 structures by 0.53 A. Peak 9211 from nnoeabs.peaks (1.42, 9.07, 121.99 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 47 + H PHE 40 OK 100 100 100 100 4.1-4.5 8307/6486=65...(12) HG LEU 17 - H PHE 40 far 0 61 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 9212 from nnoeabs.peaks (1.72, 9.07, 121.99 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 23 + H PHE 40 OK 100 100 100 100 3.3-3.9 8906=77, 1.8/8905=73...(14) HB VAL 25 - H PHE 40 far 0 98 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9221 from nnoeabs.peaks (4.25, 9.07, 121.99 ppm; 4.61 A increased from 4.10 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 24 + H PHE 40 OK 100 100 100 100 4.3-4.6 8973=85, 2.1/8279=78...(8) HA ALA 47 - H PHE 40 far 0 84 0 - 5.1-5.4 HA SER 38 - H PHE 40 far 0 97 0 - 6.2-6.3 Violated in 3 structures by 0.00 A. Peak 9225 from nnoeabs.peaks (5.60, 9.07, 121.99 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 22 + H PHE 40 OK 100 100 100 100 3.6-4.0 2.1/8280=90...(7) HA TRP 42 - H PHE 40 far 0 94 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 9232 from nnoeabs.peaks (1.61, 9.31, 123.27 ppm; 5.60 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 44 + H PHE 41 OK 99 100 100 99 4.9-5.6 10899/6502=78...(6) HB2 GLN 50 - H PHE 41 far 0 99 0 - 6.9-7.5 HB3 PRO 43 - H PHE 41 far 0 82 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 9233 from nnoeabs.peaks (1.44, 9.31, 123.27 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.60: QB ALA 45 + H PHE 41 OK 60 77 100 78 3.1-3.2 9261=48, 8293/9232=21...(7) QB ALA 47 - H PHE 41 far 0 99 0 - 4.8-5.1 Violated in 0 structures by 0.00 A. Peak 9235 from nnoeabs.peaks (0.30, 9.30, 125.35 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 21 + H TRP 42 OK 98 100 100 98 4.0-4.3 8880=78, 8117/3.8=56...(7) QD2 LEU 55 - H LEU 36 far 0 68 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 9236 from nnoeabs.peaks (0.12, 9.30, 125.35 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 22 + H TRP 42 OK 99 100 100 99 4.3-4.6 8132/6509=74...(7) QD1 LEU 15 - H TRP 42 far 0 100 0 - 7.7-8.6 QD1 ILE 61 - H LEU 36 far 0 72 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 9237 from nnoeabs.peaks (1.44, 9.30, 125.35 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.71: HB2 LEU 36 + H LEU 36 OK 71 71 100 100 2.8-2.9 4.0=100 QB ALA 47 - H TRP 42 far 0 99 0 - 4.6-4.8 QB ALA 45 - H TRP 42 far 0 71 0 - 4.9-5.0 HG13 ILE 11 - H LEU 36 far 0 81 0 - 7.4-7.6 HG3 LYS 58 - H LEU 36 far 0 58 0 - 9.2-9.5 HB ILE 77 - H TRP 42 far 0 84 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 9241 from nnoeabs.peaks (8.70, 9.30, 125.35 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.97: H VAL 21 + H TRP 42 OK 92 93 100 99 3.3-3.7 8877=92, 4.0/9235=72...(4) H ALA 45 + H TRP 42 OK 58 61 100 94 4.0-4.1 8294/3.0=57, 9267/4.8=38...(8) Violated in 0 structures by 0.00 A. Peak 9255 from nnoeabs.peaks (5.62, 7.59, 125.96 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.84: HA TRP 42 + H ARG 44 OK 84 100 100 84 2.4-2.5 8294/6540=56...(5) HA ALA 22 - H ARG 44 far 0 96 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 9260 from nnoeabs.peaks (9.32, 8.73, 120.28 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.99: H PHE 41 + H ALA 45 OK 92 98 100 95 4.7-4.8 9233/2.9=85...(4) H TRP 42 + H ALA 45 OK 91 92 100 99 4.0-4.1 3.0/8294=87, 4.8/9267=53...(7) Violated in 0 structures by 0.00 A. Peak 9263 from nnoeabs.peaks (8.16, 7.86, 125.61 ppm; 4.09 A increased from 3.85 A): 1 out of 1 assignment used, quality = 0.94: HE3 TRP 42 + H ALA 47 OK 94 100 100 94 4.0-4.0 9262/6561=54...(7) Violated in 0 structures by 0.00 A. Peak 9264 from nnoeabs.peaks (7.34, 7.86, 125.61 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.60: HE22 GLN 50 + H ALA 47 OK 60 100 100 60 3.7-4.8 9394/8301=60 HZ3 TRP 42 - H ALA 47 far 0 99 0 - 6.0-6.1 HE22 GLN 81 - H ALA 47 far 0 99 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 9267 from nnoeabs.peaks (3.52, 8.73, 120.28 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 43 + H ALA 45 OK 99 100 100 99 3.9-4.0 2.5/8294=86, 3.6/6540=74...(8) HD2 PRO 43 - H ALA 45 far 0 98 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 9268 from nnoeabs.peaks (3.16, 8.73, 120.28 ppm; 4.64 A): 3 out of 4 assignments used, quality = 1.00: HB3 TRP 42 + H ALA 45 OK 95 100 100 95 4.0-4.1 3.0/8294=76, 4.7/9267=45...(7) HB2 TRP 42 + H ALA 45 OK 95 100 100 95 3.6-3.6 3.0/8294=76, 4.7/9267=45...(6) HB3 ASN 85 + H ASN 85 OK 28 28 100 100 2.9-3.7 4.0=100 HB3 ASP 46 - H ALA 45 far 0 100 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 9287 from nnoeabs.peaks (8.44, 7.86, 125.61 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.75: H TRP 48 + H ALA 47 OK 75 79 100 94 2.8-2.9 4.6=92, ~9315=34 H ALA 22 - H ALA 47 far 0 97 0 - 9.5-9.8 H ASN 78 - H ALA 47 far 0 99 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9290 from nnoeabs.peaks (5.63, 7.86, 125.61 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.92: HA TRP 42 + H ALA 47 OK 92 96 100 96 4.6-4.8 4.7/9263=68, ~8308=30...(9) HA ALA 22 - H ALA 47 far 0 79 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 9294 from nnoeabs.peaks (3.58, 8.41, 115.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 48 + H TRP 48 OK 100 100 100 100 2.8-2.8 3.0=100 HA THR 74 - H TRP 48 far 0 68 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 9303 from nnoeabs.peaks (7.58, 8.41, 115.44 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.99: H GLN 49 + H TRP 48 OK 99 99 100 100 2.9-2.9 4.6=100 H ARG 44 - H TRP 48 far 0 97 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 9306 from nnoeabs.peaks (8.96, 9.51, 130.48 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.96: H ASN 71 + HE1 TRP 48 OK 96 96 100 100 4.2-4.7 9847=81, 3.6/9341=75...(12) Violated in 4 structures by 0.00 A. Peak 9307 from nnoeabs.peaks (8.48, 9.51, 130.48 ppm; 4.28 A increased from 3.61 A): 1 out of 2 assignments used, quality = 0.98: H THR 74 + HE1 TRP 48 OK 98 99 100 100 3.5-4.1 8657=97, 7045/8501=63...(11) H ASN 78 - HE1 TRP 48 far 0 73 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 9308 from nnoeabs.peaks (8.38, 9.51, 130.48 ppm; 5.36 A increased from 4.29 A): 1 out of 4 assignments used, quality = 1.00: H ALA 73 + HE1 TRP 48 OK 100 100 100 100 4.5-5.2 9895=95, 2328/8501=93...(13) H TRP 48 - HE1 TRP 48 far 0 71 0 - 6.8-6.9 H ILE 77 - HE1 TRP 48 far 0 70 0 - 7.5-8.2 H ASP 53 - HE1 TRP 48 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 9309 from nnoeabs.peaks (8.17, 9.51, 130.48 ppm; 5.34 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.99: H LEU 70 + HE1 TRP 48 OK 99 99 100 100 4.9-5.3 9830=98, 3.0/9341=95...(15) Violated in 0 structures by 0.00 A. Peak 9310 from nnoeabs.peaks (7.08, 9.51, 130.48 ppm; 5.19 A increased from 4.37 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 48 + HE1 TRP 48 OK 100 100 100 100 5.0-5.0 5.0=100 HE22 GLN 72 - HE1 TRP 48 far 0 96 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9312 from nnoeabs.peaks (1.42, 8.41, 115.44 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 47 + H TRP 48 OK 98 98 100 100 2.2-2.3 3.6=100 HB3 LYS 52 - H TRP 48 far 0 92 0 - 7.1-7.9 HG LEU 70 - H TRP 48 far 0 98 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 9313 from nnoeabs.peaks (0.60, 8.41, 115.44 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.96: QD1 ILE 77 + H TRP 48 OK 96 96 100 100 2.7-3.1 11125=96, 8546/8744=89...(8) QD2 LEU 12 - H TRP 48 far 0 82 0 - 8.0-8.5 HB2 PRO 43 - H TRP 48 far 0 95 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 9339 from nnoeabs.peaks (4.61, 9.51, 130.48 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.94: HA ASN 71 + HE1 TRP 48 OK 94 95 100 100 3.6-4.2 2.9/9306=74...(6) Violated in 0 structures by 0.00 A. Peak 9340 from nnoeabs.peaks (4.24, 9.51, 130.48 ppm; 4.80 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.99: HB THR 74 + HE1 TRP 48 OK 99 99 100 100 4.3-4.7 2.1/9347=81...(11) HA ALA 47 - HE1 TRP 48 far 0 99 0 - 9.6-9.6 Violated in 0 structures by 0.00 A. Peak 9341 from nnoeabs.peaks (3.96, 9.51, 130.48 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 70 + HE1 TRP 48 OK 98 98 100 100 2.8-3.3 9831=63, 2.9/9344=56...(18) Violated in 0 structures by 0.00 A. Peak 9342 from nnoeabs.peaks (3.57, 9.51, 130.48 ppm; 4.76 A increased from 4.01 A): 2 out of 3 assignments used, quality = 1.00: HA TRP 48 + HE1 TRP 48 OK 98 99 100 98 4.8-4.8 9298/2.6=80...(6) HA THR 74 + HE1 TRP 48 OK 81 81 100 100 4.4-4.9 8502=75, 3.0/9307=74...(10) HA ILE 67 - HE1 TRP 48 far 0 99 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 9343 from nnoeabs.peaks (1.94, 9.51, 130.48 ppm; 3.92 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 70 + HE1 TRP 48 OK 99 99 100 100 3.6-3.9 1.8/9344=84, 9836=69...(28) HB VAL 69 - HE1 TRP 48 far 0 73 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 9344 from nnoeabs.peaks (1.61, 9.51, 130.48 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 70 + HE1 TRP 48 OK 99 99 100 100 2.1-2.3 1.8/9343=62, 9835=55...(24) HB2 ARG 66 - HE1 TRP 48 far 0 85 0 - 8.1-8.6 HG13 ILE 67 - HE1 TRP 48 far 0 96 0 - 8.7-9.1 HB2 LEU 55 - HE1 TRP 48 far 0 99 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9345 from nnoeabs.peaks (1.54, 9.51, 130.48 ppm; 4.03 A increased from 3.23 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 73 + HE1 TRP 48 OK 95 95 100 100 3.3-3.8 8501=95, 8478/2.6=76...(18) HG13 ILE 77 - HE1 TRP 48 far 0 75 0 - 7.1-7.7 HG LEU 12 - HE1 TRP 48 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 9346 from nnoeabs.peaks (1.42, 9.51, 130.48 ppm; 4.85 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 70 + HE1 TRP 48 OK 98 98 100 100 4.5-4.6 2.1/9350=97, 2.1/9349=90...(22) HB3 LYS 52 - HE1 TRP 48 far 5 92 5 - 4.9-7.4 QB ALA 47 - HE1 TRP 48 far 0 98 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 9347 from nnoeabs.peaks (0.97, 9.51, 130.48 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 74 + HE1 TRP 48 OK 99 99 100 100 4.3-4.6 2.1/9340=68, 9919=64...(10) HG3 LYS 52 - HE1 TRP 48 far 0 75 0 - 4.9-7.7 QG1 VAL 25 - HE1 TRP 48 far 0 100 0 - 8.7-9.2 QG1 VAL 76 - HE1 TRP 48 far 0 77 0 - 9.0-9.6 QG2 THR 37 - HE1 TRP 48 far 0 84 0 - 9.8-10.2 Violated in 1 structures by 0.00 A. Peak 9348 from nnoeabs.peaks (0.78, 9.51, 130.48 ppm; 6.00 A increased from 5.26 A): 4 out of 5 assignments used, quality = 1.00: QG2 VAL 69 + HE1 TRP 48 OK 100 100 100 100 5.6-6.0 8577/9350=95...(6) QD1 ILE 23 + HE1 TRP 48 OK 79 79 100 100 5.8-6.0 8493/8501=94...(6) HG2 LYS 52 + HE1 TRP 48 OK 39 99 40 99 4.6-6.9 9413/9350=85...(5) QD1 ILE 67 + HE1 TRP 48 OK 33 94 35 99 6.0-6.5 8432/9343=84...(3) QG2 ILE 23 - HE1 TRP 48 far 0 92 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 9349 from nnoeabs.peaks (0.44, 9.51, 130.48 ppm; 4.08 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 70 + HE1 TRP 48 OK 95 95 100 100 3.6-4.1 2.1/9350=84, 3.1/9344=68...(23) QD2 LEU 51 - HE1 TRP 48 far 0 61 0 - 4.3-4.8 HB2 LYS 52 - HE1 TRP 48 far 0 70 0 - 6.3-7.9 QD1 LEU 55 - HE1 TRP 48 far 0 99 0 - 6.5-6.9 Violated in 2 structures by 0.00 A. Peak 9350 from nnoeabs.peaks (-0.13, 9.51, 130.48 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HE1 TRP 48 OK 100 100 100 100 2.4-2.8 9845=79, 2.1/9349=54...(25) Violated in 0 structures by 0.00 A. Peak 9351 from nnoeabs.peaks (8.06, 7.57, 118.11 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.98: H GLN 50 + H GLN 49 OK 98 98 100 100 2.7-2.9 8320=98, 6583/9356=59...(6) H LYS 52 - H GLN 49 far 0 77 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 9352 from nnoeabs.peaks (7.29, 7.57, 118.11 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.96: HE3 TRP 48 + H GLN 49 OK 96 98 100 98 3.4-3.5 8316/3.0=64, 11077=54...(8) HZ2 TRP 48 - H GLN 49 far 0 68 0 - 7.6-7.8 HH2 TRP 42 - H GLN 49 far 0 99 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9353 from nnoeabs.peaks (8.43, 7.57, 118.11 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: H TRP 48 + H GLN 49 OK 95 98 100 98 2.9-2.9 4.6=90, 4.0/10817=52...(4) H LEU 55 - H GLN 49 far 0 96 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 9363 from nnoeabs.peaks (8.40, 6.75, 115.43 ppm; 5.68 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.97: H ASP 53 + HE21 GLN 49 OK 97 98 100 99 5.4-5.4 1560/8318=76...(5) H TRP 48 - HE21 GLN 49 far 0 95 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 9365 from nnoeabs.peaks (2.79, 7.57, 118.11 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 48 + H GLN 49 OK 100 100 100 100 2.4-3.7 4.6=100 HE3 LYS 52 - H GLN 49 far 0 98 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 9366 from nnoeabs.peaks (2.45, 7.57, 118.11 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 49 + H GLN 49 OK 100 100 100 100 4.4-4.5 9361=99, 2.9/9367=82...(10) HB2 ASP 53 - H GLN 49 far 0 77 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 9367 from nnoeabs.peaks (2.25, 7.57, 118.11 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + H GLN 49 OK 100 100 100 100 2.4-2.6 3.9=88, 1.8/9356=71...(10) HG3 GLU 54 - H GLN 49 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 9368 from nnoeabs.peaks (2.06, 7.57, 118.11 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + H GLN 49 OK 100 100 100 100 2.5-2.6 3.9=100 HG3 GLN 50 - H GLN 49 far 0 96 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 9376 from nnoeabs.peaks (1.18, 6.75, 115.43 ppm; 4.21 A increased from 3.96 A): 1 out of 1 assignment used, quality = 0.87: HD3 LYS 52 + HE21 GLN 49 OK 87 87 100 100 3.1-4.1 1.8/8318=91, 9436=80...(13) Violated in 0 structures by 0.00 A. Peak 9377 from nnoeabs.peaks (1.18, 7.83, 115.43 ppm; 4.72 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.92: HD3 LYS 52 + HE22 GLN 49 OK 92 92 100 100 3.6-4.5 1.8/8319=95, 9432=90...(12) Violated in 0 structures by 0.00 A. Peak 9378 from nnoeabs.peaks (0.96, 6.75, 115.43 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.92: HG3 LYS 52 + HE21 GLN 49 OK 92 92 100 100 3.4-5.2 2.9/8318=100...(11) QG2 THR 74 - HE21 GLN 49 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9379 from nnoeabs.peaks (3.58, 7.57, 118.11 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 48 + H GLN 49 OK 100 100 100 100 3.6-3.6 3.6=100 HA THR 74 - H GLN 49 far 0 63 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 9380 from nnoeabs.peaks (1.40, 6.75, 115.43 ppm; 5.79 A increased from 5.45 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 52 + HE21 GLN 49 OK 100 100 100 100 3.6-5.6 3.4/8318=96, 3.4/9376=89...(12) HG LEU 70 - HE21 GLN 49 far 0 75 0 - 8.8-9.6 QB ALA 47 - HE21 GLN 49 far 0 75 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 9381 from nnoeabs.peaks (1.39, 7.83, 115.43 ppm; 6.00 A increased from 5.59 A): 1 out of 3 assignments used, quality = 0.40: HB3 LYS 52 + HE22 GLN 49 OK 40 100 40 100 4.3-6.4 3.4/8319=95, 9380/1.7=88...(10) QB ALA 47 - HE22 GLN 49 far 0 68 0 - 7.8-8.4 HG LEU 70 - HE22 GLN 49 far 0 68 0 - 9.3-10.2 Violated in 12 structures by 0.20 A. Peak 9382 from nnoeabs.peaks (8.41, 8.05, 116.44 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.98: H TRP 48 + H GLN 50 OK 96 100 100 96 4.2-4.5 3.6/6581=76, 4.6/8320=66...(4) H ASP 53 + H GLN 50 OK 49 88 60 93 4.7-5.4 6657/3.0=74...(3) H LEU 55 - H GLN 50 far 0 68 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 9383 from nnoeabs.peaks (7.11, 8.05, 116.44 ppm; 5.54 A increased from 4.92 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 40 + H GLN 50 OK 98 99 100 100 5.0-5.2 10754/6591=79...(12) HZ PHE 40 - H GLN 50 far 0 85 0 - 6.5-7.0 HH2 TRP 48 - H GLN 50 far 0 61 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 9389 from nnoeabs.peaks (7.12, 6.37, 109.01 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 40 + HE21 GLN 50 OK 98 100 100 98 2.7-3.4 9390/1.7=69, 9388/3.5=46...(8) HZ PHE 40 - HE21 GLN 50 far 0 79 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 9390 from nnoeabs.peaks (7.12, 7.35, 109.01 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 40 + HE22 GLN 50 OK 99 100 100 100 3.5-4.4 9389/1.7=86, 9388/3.5=53...(8) HZ PHE 40 - HE22 GLN 50 far 0 79 0 - 5.8-6.9 Violated in 0 structures by 0.00 A. Peak 9393 from nnoeabs.peaks (1.48, 6.37, 109.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 45 + HE21 GLN 50 OK 99 99 100 99 1.9-2.5 8296=94, 9394/1.7=69...(5) HB3 LEU 51 - HE21 GLN 50 far 0 99 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 9394 from nnoeabs.peaks (1.48, 7.35, 109.01 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 45 + HE22 GLN 50 OK 98 99 100 99 2.0-3.3 8297=83, 9393/1.7=76...(6) HB3 LEU 51 - HE22 GLN 50 far 0 99 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 9395 from nnoeabs.peaks (1.45, 8.05, 116.44 ppm; 4.83 A increased from 4.30 A): 2 out of 6 assignments used, quality = 0.91: QB ALA 47 + H GLN 50 OK 82 84 100 98 4.5-4.8 2.1/6581=91, 8306/4.0=49...(4) HB3 LEU 51 + H GLN 50 OK 47 75 80 78 4.7-5.0 4.0/6617=73, 10418/9383=16 QB ALA 45 - H GLN 50 far 0 96 0 - 5.5-5.9 HG LEU 70 - H GLN 50 far 0 84 0 - 9.0-9.3 QB ALA 57 - H GLN 50 far 0 98 0 - 9.7-10.0 HB ILE 77 - H GLN 50 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9397 from nnoeabs.peaks (0.77, 7.70, 120.84 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.99: QD1 ILE 23 + H LEU 51 OK 97 97 100 100 3.7-4.1 8907=93, 9401/1474=76...(10) HG2 LYS 52 + H LEU 51 OK 57 85 75 89 3.6-5.5 4.9/6631=56, 4.8/6658=45...(4) QG2 ILE 23 - H LEU 51 far 0 68 0 - 6.8-7.1 QG2 ILE 90 - H LYS 84 far 0 45 0 - 7.2-8.5 QG2 VAL 69 - H LEU 51 far 0 99 0 - 7.2-7.6 HB3 LEU 55 - H LEU 51 far 0 100 0 - 8.8-9.3 QD2 LEU 36 - H LEU 51 far 0 90 0 - 8.8-9.2 QD1 ILE 67 - H LEU 51 far 0 71 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9404 from nnoeabs.peaks (3.58, 7.70, 120.84 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 48 + H LEU 51 OK 100 100 100 100 3.4-3.6 9301=79, 9316/6628=65...(9) HA THR 74 - H LEU 51 far 0 71 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9424 from nnoeabs.peaks (3.58, 8.09, 121.12 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.98: HA TRP 48 + H LYS 52 OK 98 100 100 98 3.9-4.5 8463/8327=59...(6) HA GLU 56 - H LYS 52 far 0 68 0 - 8.2-8.5 HA ILE 67 - H LYS 52 far 0 95 0 - 8.4-9.0 HA THR 74 - H LYS 52 far 0 68 0 - 9.1-9.8 Violated in 2 structures by 0.01 A. Peak 9448 from nnoeabs.peaks (7.83, 8.38, 117.91 ppm; 4.73 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 49 - H ASP 53 far 0 100 0 - 6.0-6.2 H ALA 47 - H ASP 53 far 0 77 0 - 9.1-9.8 Violated in 20 structures by 1.28 A. Peak 9451 from nnoeabs.peaks (1.94, 8.38, 117.91 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.70: HB2 GLU 56 + H ASP 53 OK 70 73 100 95 4.4-4.9 1710/3.0=58, ~1718=56...(6) HB3 GLN 19 - H ASP 18 far 0 59 0 - 5.6-6.9 HB2 GLU 54 - H ASP 53 far 0 99 0 - 5.9-6.1 HB3 LEU 70 - H ASP 53 far 0 100 0 - 8.8-9.2 HB3 GLN 89 - H ASP 18 far 0 90 0 - 9.7-14.8 Violated in 1 structures by 0.00 A. Peak 9452 from nnoeabs.peaks (7.09, 7.64, 120.64 ppm; 4.08 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 40 - H GLU 54 far 0 90 0 - 5.1-5.5 HZ PHE 40 - H GLU 54 far 0 100 0 - 5.3-5.8 QD PHE 40 - H GLU 54 far 0 61 0 - 6.8-7.1 QE PHE 99 - H LYS 84 far 0 47 0 - 9.8-10.2 Violated in 20 structures by 0.67 A. Peak 9453 from nnoeabs.peaks (6.98, 7.64, 120.64 ppm; 5.04 A increased from 4.25 A): 1 out of 2 assignments used, quality = 1.00: H ALA 57 + H GLU 54 OK 100 100 100 100 4.7-4.9 1621/3.0=83...(9) H LYS 58 - H GLU 54 far 0 77 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 9469 from nnoeabs.peaks (1.74, 7.64, 120.64 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.97: HG LEU 55 + H GLU 54 OK 97 100 100 97 4.3-4.6 6705/6689=87...(4) HB VAL 25 - H GLU 54 far 0 77 0 - 7.7-8.1 HB3 ARG 66 - H GLU 54 far 0 88 0 - 8.5-8.9 HG12 ILE 23 - H GLU 54 far 0 95 0 - 8.9-9.5 HB3 LEU 36 - H GLU 54 far 0 99 0 - 9.1-9.8 Violated in 3 structures by 0.00 A. Peak 9470 from nnoeabs.peaks (0.81, 7.64, 120.64 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.71: HB2 LYS 84 + H LYS 84 OK 71 72 100 100 2.2-3.6 4.0=87, 1.8/3227=64...(16) HG2 LYS 52 - H GLU 54 far 0 91 0 - 4.7-6.3 QG2 VAL 25 - H GLU 54 far 0 71 0 - 6.8-7.0 QD2 LEU 36 - H GLU 54 far 0 87 0 - 7.1-7.6 QG2 ILE 90 - H LYS 84 far 0 57 0 - 7.2-8.5 QG2 VAL 69 - H GLU 54 far 0 68 0 - 7.3-7.6 QD1 LEU 12 - H GLU 54 far 0 73 0 - 8.7-9.2 QD1 ILE 67 - H GLU 54 far 0 98 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 9471 from nnoeabs.peaks (0.45, 7.64, 120.64 ppm; 5.84 A increased from 4.92 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 55 + H GLU 54 OK 96 96 100 100 5.4-5.7 2.1/9469=97...(5) HB2 LYS 52 + H GLU 54 OK 83 84 100 99 4.8-5.6 4.7/6680=88, 4.0/6654=84 QD1 LEU 70 - H GLU 54 poor 17 85 20 - 5.8-6.4 QD2 LEU 51 - H GLU 54 far 0 77 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 9505 from nnoeabs.peaks (0.86, 8.44, 116.32 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 51 + H LEU 55 OK 99 100 100 99 3.4-3.9 10289/6705=64...(9) QG2 VAL 25 - H LEU 55 far 0 99 0 - 5.8-6.3 QG2 VAL 102 - H ASN 78 far 0 92 0 - 7.4-7.8 QG1 VAL 69 - H LEU 55 far 0 65 0 - 7.7-8.0 HD2 LYS 98 - H ASN 78 far 0 96 0 - 7.7-11.2 QD1 LEU 12 - H LEU 55 far 0 99 0 - 7.9-8.4 QD1 LEU 12 - H ASN 78 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 9512 from nnoeabs.peaks (1.44, 8.54, 118.78 ppm; 4.35 A increased from 3.87 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 57 + H GLU 56 OK 100 100 100 100 4.2-4.3 9534=93, 6740/6733=91...(10) HG LEU 70 - H GLU 56 far 0 96 0 - 6.7-7.3 HG13 ILE 11 - H SER 9 far 0 47 0 - 6.8-7.0 HG3 LYS 58 - H GLU 56 far 0 87 0 - 7.6-7.8 HB2 LEU 36 - H SER 9 far 0 50 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9535 from nnoeabs.peaks (7.66, 6.98, 118.03 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.92: H GLU 54 + H ALA 57 OK 92 92 100 100 4.7-4.9 3.0/1621=93, 9453=92...(9) H LEU 51 - H ALA 57 far 0 61 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 9538 from nnoeabs.peaks (1.57, 6.98, 118.03 ppm; 5.09 A increased from 4.29 A): 2 out of 4 assignments used, quality = 0.98: HB3 LYS 58 + H ALA 57 OK 95 96 100 98 4.8-4.9 3.0/9539=70, 6748/4.5=69...(7) HB2 LEU 55 + H ALA 57 OK 65 65 100 100 4.8-5.1 3.0/6732=79...(7) HB2 ARG 66 - H ALA 57 far 0 91 0 - 7.0-7.5 HG LEU 36 - H ALA 57 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 9539 from nnoeabs.peaks (1.28, 6.98, 118.03 ppm; 4.97 A increased from 4.42 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 58 + H ALA 57 OK 100 100 100 100 4.6-4.9 9543/6740=96...(6) HB ILE 61 - H ALA 57 far 0 98 0 - 6.0-6.2 HG2 ARG 66 - H ALA 57 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 9540 from nnoeabs.peaks (0.33, 6.98, 118.03 ppm; 5.51 A increased from 4.90 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + H ALA 57 OK 100 100 100 100 5.2-5.5 1696/6732=87...(8) QG2 ILE 61 - H ALA 57 far 0 100 0 - 5.6-6.0 HB2 LYS 58 - H ALA 57 far 0 94 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 9545 from nnoeabs.peaks (0.09, 7.01, 118.78 ppm; 4.37 A increased from 3.89 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 61 + H LYS 58 OK 96 96 100 100 4.2-4.3 1942/3.7=77...(12) Violated in 0 structures by 0.00 A. Peak 9560 from nnoeabs.peaks (3.55, 7.01, 118.78 ppm; 4.57 A increased from 4.30 A): 1 out of 2 assignments used, quality = 0.75: HA GLU 56 + H LYS 58 OK 75 100 100 75 4.0-4.4 3.0/9577=63, 9527/9561=31 HB3 TRP 60 - H LYS 58 far 0 87 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 9561 from nnoeabs.peaks (3.72, 7.01, 118.78 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 55 + H LYS 58 OK 98 98 100 99 3.3-3.5 9563/6749=47, 9494=47...(12) Violated in 0 structures by 0.00 A. Peak 9577 from nnoeabs.peaks (8.56, 7.01, 118.78 ppm; 4.64 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.96: H GLU 56 + H LYS 58 OK 96 97 100 99 4.2-4.5 9534/6745=70...(5) Violated in 0 structures by 0.00 A. Peak 9581 from nnoeabs.peaks (7.00, 10.44, 130.59 ppm; 5.54 A increased from 4.67 A): 2 out of 4 assignments used, quality = 0.99: H LYS 58 + HE1 TRP 60 OK 95 100 95 100 5.5-5.6 3.0/9585=88, 3.7/9600=83...(10) H ILE 61 + HE1 TRP 60 OK 71 71 100 100 5.2-5.3 9578/2.6=92, 5.0/9601=70...(7) QD PHE 10 - HE1 TRP 60 far 0 63 0 - 7.7-8.1 H ALA 57 - HE1 TRP 60 far 0 82 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 9582 from nnoeabs.peaks (6.90, 10.44, 130.59 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.93: H TRP 60 + HE1 TRP 60 OK 93 93 100 100 4.2-4.3 6783/2.6=84, 10270=58...(9) Violated in 0 structures by 0.00 A. Peak 9583 from nnoeabs.peaks (7.28, 10.44, 130.59 ppm; 3.69 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 60 - HE1 TRP 60 far 0 93 0 - 5.0-5.0 HE3 TRP 60 - HE1 TRP 60 far 0 88 0 - 5.3-5.3 QE PHE 10 - HE1 TRP 60 far 0 82 0 - 5.6-6.0 Violated in 20 structures by 0.73 A. Peak 9585 from nnoeabs.peaks (4.09, 10.44, 130.59 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 58 + HE1 TRP 60 OK 99 99 100 100 3.9-4.1 3.0/9600=68, 9568/2.6=65...(14) HB THR 8 - HE1 TRP 60 far 0 96 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 9591 from nnoeabs.peaks (3.00, 10.44, 130.59 ppm; 4.84 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.71: HB2 TRP 60 + HE1 TRP 60 OK 71 71 100 99 4.8-4.8 5.3=77, 1883/2.6=66...(6) HE3 LYS 58 - HE1 TRP 60 far 10 100 10 - 4.2-5.4 Violated in 0 structures by 0.00 A. Peak 9592 from nnoeabs.peaks (2.87, 10.44, 130.59 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HE2 LYS 58 + HE1 TRP 60 OK 99 99 100 100 4.0-5.0 10759=98, 3.0/9594=93...(20) Violated in 0 structures by 0.00 A. Peak 9593 from nnoeabs.peaks (3.57, 10.44, 130.59 ppm; 5.73 A): 1 out of 2 assignments used, quality = 1.00: HB3 TRP 60 + HE1 TRP 60 OK 100 100 100 100 5.3-5.3 5.3=100 HA GLU 56 - HE1 TRP 60 far 0 81 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 9594 from nnoeabs.peaks (1.60, 10.44, 130.59 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.94: HD2 LYS 58 + HE1 TRP 60 OK 94 94 100 100 3.2-3.5 1809/9595=57...(21) HG LEU 36 - HE1 TRP 60 far 0 63 0 - 6.1-6.4 QB ALA 62 - HE1 TRP 60 far 0 82 0 - 8.9-9.0 HB2 LEU 55 - HE1 TRP 60 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9595 from nnoeabs.peaks (1.47, 10.44, 130.59 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + HE1 TRP 60 OK 100 100 100 100 1.9-1.9 1.8/9597=64...(22) QB ALA 57 - HE1 TRP 60 far 0 73 0 - 6.2-6.3 HB2 LEU 36 - HE1 TRP 60 far 0 96 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 9596 from nnoeabs.peaks (1.36, 10.44, 130.59 ppm; 4.73 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HE1 TRP 60 OK 100 100 100 100 4.4-4.7 1.8/9594=94, 3.0/9595=77...(21) Violated in 0 structures by 0.00 A. Peak 9597 from nnoeabs.peaks (1.29, 10.44, 130.59 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.98: HG2 LYS 58 + HE1 TRP 60 OK 98 98 100 100 3.6-3.7 1.8/9595=87, 3.0/9594=74...(20) HB ILE 61 - HE1 TRP 60 far 0 92 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 9598 from nnoeabs.peaks (1.16, 10.44, 130.59 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HE1 TRP 60 OK 100 100 100 100 3.6-3.9 8239/2.8=76, 10352=63...(13) QG2 THR 5 - HE1 TRP 60 far 0 91 0 - 9.8-14.6 Violated in 1 structures by 0.00 A. Peak 9599 from nnoeabs.peaks (0.79, 10.44, 130.59 ppm; 5.53 A increased from 4.66 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 36 + HE1 TRP 60 OK 100 100 100 100 5.3-5.5 2.1/9598=100...(11) HB3 LEU 55 - HE1 TRP 60 far 0 90 0 - 7.8-8.2 QG1 VAL 29 - HE1 TRP 60 far 0 59 0 - 9.2-9.5 QG2 VAL 69 - HE1 TRP 60 far 0 98 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9600 from nnoeabs.peaks (0.37, 10.44, 130.59 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.96: HB2 LYS 58 + HE1 TRP 60 OK 96 96 100 100 2.5-2.6 3.0/9595=62, 3.6/9594=56...(17) QD2 LEU 55 - HE1 TRP 60 far 0 65 0 - 5.9-6.4 QG2 ILE 61 - HE1 TRP 60 far 0 79 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 9601 from nnoeabs.peaks (0.09, 10.44, 130.59 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 61 + HE1 TRP 60 OK 100 100 100 100 2.9-3.0 8251/9598=57...(19) Violated in 0 structures by 0.00 A. Peak 9618 from nnoeabs.peaks (1.56, 6.97, 123.95 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.98: HB3 LYS 58 + H ILE 61 OK 98 98 100 100 3.5-3.6 1.8/6801=89...(10) QB ALA 62 - H ILE 61 far 0 99 0 - 5.7-5.7 HB2 LEU 55 - H ILE 61 far 0 59 0 - 7.6-8.0 HB2 ARG 66 - H ILE 61 far 0 87 0 - 7.7-8.1 HG LEU 36 - H ILE 61 far 0 100 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 9628 from nnoeabs.peaks (4.21, 6.97, 123.95 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 59 + H ILE 61 OK 100 100 100 100 3.5-3.5 10443=98, 3.6/6790=70...(5) HA ALA 62 - H ILE 61 far 0 87 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 9642 from nnoeabs.peaks (6.90, 9.34, 132.16 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.93: H ASP 65 + H ALA 62 OK 93 93 100 100 4.4-4.5 8412/6815=90, 9699=86...(8) H TRP 60 - H ALA 62 far 0 91 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 9643 from nnoeabs.peaks (7.33, 9.34, 132.16 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: HZ PHE 10 + H ALA 62 OK 97 100 100 98 3.5-4.1 11038/6810=68...(7) HE3 TRP 60 - H ALA 62 far 0 85 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 9644 from nnoeabs.peaks (7.24, 9.34, 132.16 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 10 + H ALA 62 OK 99 99 100 100 3.2-3.9 2.2/9643=85...(8) HZ3 TRP 60 - H ALA 62 far 0 92 0 - 5.9-6.1 HH2 TRP 60 - H ALA 62 far 0 94 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 9653 from nnoeabs.peaks (2.67, 9.34, 132.16 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 65 + H ALA 62 OK 98 98 100 100 2.6-2.7 8390/6815=85...(10) HB3 PHE 10 - H ALA 62 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 9654 from nnoeabs.peaks (2.46, 9.34, 132.16 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HB2 ASP 65 + H ALA 62 OK 100 100 100 100 3.4-3.7 9652/6815=85...(9) Violated in 0 structures by 0.00 A. Peak 9659 from nnoeabs.peaks (1.38, 8.80, 123.94 ppm; 4.64 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 64 + H GLU 63 OK 99 99 100 100 4.3-4.5 6836/6829=96...(7) QB ALA 3 - H GLU 63 far 0 100 0 - 6.4-19.4 Violated in 0 structures by 0.00 A. Peak 9664 from nnoeabs.peaks (2.17, 8.80, 123.94 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 63 - H GLU 63 far 0 100 0 - 4.4-4.5 HG3 GLU 63 - H GLU 63 far 0 100 0 - 4.5-4.5 Violated in 20 structures by 0.53 A. Peak 9682 from nnoeabs.peaks (0.82, 8.85, 117.44 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 67 - H ALA 64 far 0 91 0 - 5.9-5.9 QG1 VAL 6 - H ALA 64 far 0 91 0 - 6.6-12.7 QG2 VAL 6 - H ALA 64 far 0 96 0 - 8.2-13.9 Violated in 20 structures by 1.08 A. Peak 9689 from nnoeabs.peaks (1.71, 8.85, 117.44 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: HB3 ARG 66 - H ALA 64 far 0 100 0 - 6.5-6.6 Violated in 20 structures by 1.85 A. Peak 9690 from nnoeabs.peaks (2.66, 8.85, 117.44 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 65 + H ALA 64 OK 98 99 100 100 4.6-4.9 6847/6837=91...(8) Violated in 0 structures by 0.00 A. Peak 9692 from nnoeabs.peaks (4.20, 8.85, 117.44 ppm; 5.01 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.96: HA ALA 62 + H ALA 64 OK 96 96 100 100 4.8-5.0 2.1/8410=98...(8) Violated in 0 structures by 0.00 A. Peak 9698 from nnoeabs.peaks (8.54, 8.85, 117.44 ppm; 4.96 A increased from 4.66 A): 1 out of 1 assignment used, quality = 1.00: H ILE 67 + H ALA 64 OK 100 100 100 100 4.7-4.8 9739=100, 1997/6835=88...(8) Violated in 0 structures by 0.00 A. Peak 9699 from nnoeabs.peaks (9.35, 6.88, 115.50 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.99: H ALA 62 + H ASP 65 OK 99 99 100 100 4.4-4.5 6815/8412=98, 9642=92...(8) H ALA 62 - H TRP 60 far 0 73 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 9702 from nnoeabs.peaks (0.43, 7.83, 120.22 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + H ARG 66 OK 100 100 100 100 3.9-4.3 9488=94, 9495/3.0=81...(9) QD1 LEU 70 - H ARG 66 far 0 100 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 9703 from nnoeabs.peaks (0.79, 7.83, 120.22 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.96: QG2 VAL 69 + H ARG 66 OK 96 96 100 100 4.0-4.1 8455/3.0=79...(11) HB3 LEU 55 - H ARG 66 far 0 85 0 - 5.0-5.4 QD1 ILE 67 - H ARG 66 far 0 100 0 - 5.1-5.2 QD2 LEU 36 - H ARG 66 far 0 100 0 - 6.9-7.1 HG2 LYS 52 - H ARG 66 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 9704 from nnoeabs.peaks (0.90, 7.83, 120.22 ppm; 5.40 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 69 + H ARG 66 OK 99 99 100 100 5.0-5.3 2.1/9703=92, 8419/3.0=91...(8) QG2 ILE 67 - H ARG 66 far 0 100 0 - 5.8-5.8 HG3 LYS 52 - H ARG 66 far 0 61 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 9725 from nnoeabs.peaks (1.39, 7.83, 120.22 ppm; 4.95 A increased from 3.96 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 64 + H ARG 66 OK 99 99 100 100 4.9-4.9 2002/6848=95, 9694=89...(12) HD3 LYS 58 - H ARG 66 far 0 87 0 - 8.4-8.7 HB3 LYS 52 - H ARG 66 far 0 99 0 - 8.8-11.1 QB ALA 3 - H ARG 66 far 0 100 0 - 9.7-21.6 Violated in 0 structures by 0.00 A. Peak 9738 from nnoeabs.peaks (8.17, 8.54, 117.57 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: H LEU 70 + H ILE 67 OK 100 100 100 100 4.7-4.8 2096/3.0=91...(6) HE3 TRP 42 - H ASP 46 far 0 77 0 - 6.2-6.4 H PHE 10 - H ILE 67 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9739 from nnoeabs.peaks (8.85, 8.54, 117.57 ppm; 4.95 A increased from 4.66 A): 1 out of 1 assignment used, quality = 1.00: H ALA 64 + H ILE 67 OK 100 100 100 100 4.7-4.8 9698=100, 6835/1997=88...(8) Violated in 0 structures by 0.00 A. Peak 9740 from nnoeabs.peaks (8.72, 8.54, 117.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.72: H ALA 45 + H ASP 46 OK 72 72 100 100 4.4-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 9743 from nnoeabs.peaks (3.00, 8.54, 117.57 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: HB3 ASN 68 + H ILE 67 OK 100 100 100 100 4.5-4.5 8442=100, 6901/6893=93...(6) HB2 ASN 68 - H ILE 67 far 0 100 0 - 5.2-5.2 HB3 PHE 41 - H ASP 46 far 0 61 0 - 7.4-8.2 HD2 ARG 44 - H ASP 46 far 0 48 0 - 7.5-10.1 HD3 ARG 44 - H ASP 46 far 0 50 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 9751 from nnoeabs.peaks (0.42, 8.54, 117.57 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + H ILE 67 OK 100 100 100 100 4.1-4.4 1694=99, 8426/3.0=79...(17) QD1 LEU 55 - H ILE 67 far 0 99 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 9752 from nnoeabs.peaks (2.18, 8.54, 117.57 ppm; 5.29 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + H ILE 67 OK 100 100 100 100 4.3-4.7 8399/6881=86, 9665=81...(11) HG3 GLU 63 + H ILE 67 OK 99 100 100 99 4.5-5.3 1.8/9665=75...(7) Violated in 0 structures by 0.00 A. Peak 9760 from nnoeabs.peaks (1.39, 7.59, 117.20 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 64 + H ASN 68 OK 97 98 100 100 4.2-4.4 2.1/9696=78...(8) HG LEU 70 - H ASN 68 far 0 59 0 - 5.7-6.1 HB3 LYS 52 - H ASN 68 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 9770 from nnoeabs.peaks (1.38, 7.05, 114.06 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: HG3 LYS 84 - HE21 GLN 81 poor 10 48 20 - 3.3-9.1 HD3 LYS 84 - HE21 GLN 81 far 0 46 0 - 4.7-9.3 QB ALA 64 - HD21 ASN 68 far 0 100 0 - 6.8-6.9 HG LEU 83 - HE21 GLN 81 far 0 31 0 - 7.9-10.1 Violated in 16 structures by 0.92 A. Peak 9771 from nnoeabs.peaks (2.65, 7.05, 114.06 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.91: HG3 GLN 72 + HD21 ASN 68 OK 85 96 100 88 4.4-4.8 3.5/9784=80, 9873/9777=41 HB3 GLN 81 + HE21 GLN 81 OK 39 41 95 100 2.0-5.1 4.6=100 HB3 PHE 10 - HD21 ASN 68 far 0 99 0 - 5.7-6.6 HB2 ASP 82 - HE21 GLN 81 far 0 31 0 - 6.3-10.2 HB3 ASP 65 - HD21 ASN 68 far 0 100 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 9772 from nnoeabs.peaks (0.80, 7.05, 114.06 ppm; 5.31 A increased from 4.72 A): 1 out of 8 assignments used, quality = 0.92: QG2 VAL 69 + HD21 ASN 68 OK 92 92 100 100 5.1-5.2 2.1/8459=97, 9773/1.7=94...(8) HB2 LYS 84 - HE21 GLN 81 poor 7 23 30 - 4.3-6.9 QG2 VAL 102 - HD21 ASN 68 far 0 57 0 - 6.3-6.8 QD1 ILE 11 - HD21 ASN 68 far 0 71 0 - 8.0-8.6 QD2 LEU 36 - HD21 ASN 68 far 0 99 0 - 8.5-9.1 QD1 ILE 67 - HD21 ASN 68 far 0 100 0 - 9.1-9.2 QG2 ILE 23 - HE21 GLN 81 far 0 48 0 - 9.3-12.4 QG2 ILE 28 - HD21 ASN 68 far 0 95 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9773 from nnoeabs.peaks (0.80, 7.99, 114.06 ppm; 4.64 A): 1 out of 9 assignments used, quality = 0.87: QG2 VAL 69 + HD22 ASN 68 OK 87 87 100 100 3.8-4.0 8444/6916=74, ~8459=74...(11) QG2 VAL 102 - HD22 ASN 68 far 0 65 0 - 7.3-7.7 QD2 LEU 36 - HD22 ASN 68 far 0 98 0 - 7.6-8.1 QD1 ILE 67 - HD22 ASN 68 far 0 100 0 - 8.0-8.1 QG1 VAL 6 - HD22 ASN 68 far 0 57 0 - 8.0-13.9 QD1 ILE 11 - HD22 ASN 68 far 0 63 0 - 8.4-8.8 HB3 LEU 55 - HD22 ASN 68 far 0 70 0 - 9.2-9.7 QG2 VAL 6 - HD22 ASN 68 far 0 68 0 - 9.4-13.8 QG2 ILE 28 - HD22 ASN 68 far 0 91 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9774 from nnoeabs.peaks (1.09, 7.99, 114.06 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: HG12 ILE 11 - HD22 ASN 68 far 0 61 0 - 7.7-8.2 HG LEU 51 - HD22 ASN 68 far 0 85 0 - 9.1-9.6 QG2 THR 8 - HD22 ASN 68 far 0 100 0 - 9.5-10.1 Violated in 20 structures by 2.91 A. Peak 9775 from nnoeabs.peaks (1.39, 7.99, 114.06 ppm; 6.00 A increased from 4.97 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 64 + HD22 ASN 68 OK 95 99 100 96 5.9-6.0 4.6/6915=82, 9760/6904=79 HG13 ILE 11 - HD22 ASN 68 far 0 63 0 - 8.2-8.8 Violated in 6 structures by 0.00 A. Peak 9777 from nnoeabs.peaks (3.88, 7.05, 114.06 ppm; 4.94 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 69 + HD21 ASN 68 OK 98 98 100 100 3.5-3.7 2189/8459=90...(10) HA GLN 81 + HE21 GLN 81 OK 27 45 95 63 2.8-5.2 5.9=59, 11174/10979=10 HD3 PRO 43 - HE21 GLN 81 poor 9 45 20 - 4.2-9.5 Violated in 0 structures by 0.00 A. Peak 9778 from nnoeabs.peaks (7.05, 7.59, 117.20 ppm; 5.81 A increased from 4.89 A): 1 out of 3 assignments used, quality = 1.00: HD21 ASN 68 + H ASN 68 OK 100 100 100 100 5.5-5.5 5.7=100 HE22 GLN 72 - H ASN 68 far 0 98 0 - 6.3-6.8 QD PHE 10 - H ASN 68 far 0 100 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 9780 from nnoeabs.peaks (7.69, 7.05, 114.06 ppm; 5.06 A): 1 out of 3 assignments used, quality = 1.00: H VAL 69 + HD21 ASN 68 OK 100 100 100 100 3.8-4.1 6928=100, 2188/8459=93...(7) H LYS 84 - HE21 GLN 81 far 2 33 5 - 5.0-7.5 QD PHE 79 - HE21 GLN 81 far 0 48 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 9781 from nnoeabs.peaks (7.72, 7.99, 114.06 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.71: H VAL 69 + HD22 ASN 68 OK 71 71 100 100 2.3-2.7 4.4/6917=72, 6928/1.7=57...(9) Violated in 0 structures by 0.00 A. Peak 9784 from nnoeabs.peaks (6.94, 7.05, 114.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.93: HE21 GLN 72 + HD21 ASN 68 OK 93 98 100 95 2.0-2.4 9785/1.7=68...(6) Violated in 0 structures by 0.00 A. Peak 9785 from nnoeabs.peaks (6.94, 7.99, 114.06 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.92: HE21 GLN 72 + HD22 ASN 68 OK 92 98 100 94 3.5-3.8 9784/1.7=82...(4) HD2 HIS 7 - HD22 ASN 68 far 0 98 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 9810 from nnoeabs.peaks (0.44, 7.68, 117.25 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 55 + H VAL 69 OK 99 99 100 100 4.4-4.7 8450/2182=97, 10483=95...(4) QD1 LEU 70 - H VAL 69 far 0 95 0 - 5.3-5.6 QD2 LEU 51 - H VAL 69 far 0 61 0 - 5.6-6.0 HB2 LYS 52 - H VAL 69 far 0 70 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 9824 from nnoeabs.peaks (2.98, 8.17, 121.05 ppm; 4.89 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.84: HB3 ASN 68 + H LEU 70 OK 84 84 100 100 4.7-4.9 9786=84, 2165/6941=78...(8) HB2 ASN 68 - H LEU 70 far 0 84 0 - 5.5-5.8 HB2 ASN 71 - H LEU 70 far 0 73 0 - 5.9-6.1 HE2 LYS 52 - H LEU 70 far 0 73 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 9825 from nnoeabs.peaks (3.13, 8.17, 121.05 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASN 71 + H LEU 70 OK 94 95 100 99 4.4-4.6 2264/6959=85...(4) HA LYS 52 - H LEU 70 far 0 87 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 9830 from nnoeabs.peaks (9.50, 8.17, 121.05 ppm; 5.37 A increased from 4.53 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + H LEU 70 OK 100 100 100 100 4.9-5.3 9309=99, 9341/3.0=95...(15) Violated in 0 structures by 0.00 A. Peak 9847 from nnoeabs.peaks (9.51, 8.94, 120.78 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + H ASN 71 OK 100 100 100 100 4.2-4.7 9306=95, 9341/3.6=80...(12) Violated in 0 structures by 0.00 A. Peak 9848 from nnoeabs.peaks (4.51, 6.80, 111.21 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HA ASN 68 + HD21 ASN 71 OK 100 100 100 100 3.7-4.2 9849/1.7=78...(6) HA ASP 65 - HD21 ASN 71 far 0 63 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 9849 from nnoeabs.peaks (4.51, 7.79, 111.21 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: HA ASN 68 + HD22 ASN 71 OK 99 100 100 100 2.3-2.7 9848/1.7=76, 2149/3.5=69...(6) HA ASP 65 - HD22 ASN 71 far 0 73 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 9850 from nnoeabs.peaks (2.63, 8.94, 120.78 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 72 + H ASN 71 OK 100 100 100 100 3.7-3.8 7000/6971=94, 9889=91...(4) HB3 PHE 10 - H ASN 71 far 0 81 0 - 9.3-9.7 HB3 ASP 65 - H ASN 71 far 0 91 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9851 from nnoeabs.peaks (0.89, 8.94, 120.78 ppm; 4.47 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.98: QG2 ILE 67 + H ASN 71 OK 98 98 100 100 4.1-4.2 9742=98, 9763/6956=62...(9) QG1 VAL 69 - H ASN 71 far 0 100 0 - 5.3-5.5 QD1 LEU 51 - H ASN 71 far 0 77 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 9852 from nnoeabs.peaks (0.81, 8.94, 120.78 ppm; 4.91 A): 1 out of 9 assignments used, quality = 0.81: QG2 VAL 69 + H ASN 71 OK 81 81 100 100 4.1-4.4 8461=81, 4.2/6959=74...(10) QD1 ILE 67 - H ASN 71 far 0 100 0 - 5.3-5.5 QD1 LEU 12 - H ASN 71 far 0 59 0 - 5.8-6.0 QG2 VAL 25 - H ASN 71 far 0 57 0 - 7.1-7.4 HG2 LYS 52 - H ASN 71 far 0 97 0 - 7.4-10.4 QG2 VAL 102 - H ASN 71 far 0 73 0 - 7.4-7.7 QG2 ILE 23 - H ASN 71 far 0 100 0 - 8.9-9.2 HB3 LEU 55 - H ASN 71 far 0 61 0 - 9.6-10.1 QD2 LEU 36 - H ASN 71 far 0 95 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9857 from nnoeabs.peaks (1.52, 7.77, 120.55 ppm; 4.47 A increased from 3.77 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 73 + H GLN 72 OK 100 100 100 100 4.2-4.3 9896=100, 2328/7003=90...(12) HG LEU 12 - H GLN 72 far 0 100 0 - 7.6-7.8 HB3 LEU 51 - H GLN 72 far 0 59 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9858 from nnoeabs.peaks (0.88, 7.77, 120.55 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 12 - H GLN 72 far 0 71 0 - 5.1-5.2 QG1 VAL 69 - H GLN 72 far 0 98 0 - 5.3-5.5 QG2 ILE 67 - H GLN 72 far 0 91 0 - 5.9-6.2 QG2 VAL 25 - H GLN 72 far 0 73 0 - 7.1-7.4 QD1 LEU 51 - H GLN 72 far 0 90 0 - 7.9-8.3 QG2 ILE 11 - H GLN 72 far 0 81 0 - 8.7-9.1 QG2 VAL 103 - H GLN 72 far 0 96 0 - 9.8-10.3 Violated in 20 structures by 0.29 A. Peak 9859 from nnoeabs.peaks (0.79, 7.77, 120.55 ppm; 5.49 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.99: QG2 VAL 69 + H GLN 72 OK 99 99 100 100 5.3-5.4 3.2/2172=90...(5) QD1 ILE 67 - H GLN 72 far 0 97 0 - 7.5-7.8 QD1 ILE 23 - H GLN 72 far 0 71 0 - 7.8-8.0 QG2 ILE 23 - H GLN 72 far 0 96 0 - 8.1-8.5 HG2 LYS 52 - H GLN 72 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 9869 from nnoeabs.peaks (0.88, 6.96, 110.41 ppm; 4.28 A): 1 out of 9 assignments used, quality = 0.95: QG1 VAL 69 + HE21 GLN 72 OK 95 95 100 100 3.6-3.8 9798=95, 9870/1.7=73...(8) QG2 VAL 102 - HE21 GLN 72 far 0 65 0 - 4.5-4.9 QG2 ILE 11 - HE21 GLN 72 far 0 87 0 - 5.1-5.7 QD1 LEU 12 - HE21 GLN 72 far 0 79 0 - 5.5-5.8 QG2 VAL 25 - HE21 GLN 72 far 0 81 0 - 6.8-7.2 QG2 VAL 103 - HE21 GLN 72 far 0 92 0 - 6.9-7.3 QG2 ILE 67 - HE21 GLN 72 far 0 85 0 - 8.1-8.5 QD1 LEU 51 - HE21 GLN 72 far 0 94 0 - 8.6-8.9 QG1 VAL 103 - HE21 GLN 72 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 9870 from nnoeabs.peaks (0.88, 7.06, 110.41 ppm; 4.46 A increased from 4.20 A): 1 out of 7 assignments used, quality = 0.97: QG1 VAL 69 + HE22 GLN 72 OK 97 98 100 99 4.2-4.4 9798/1.7=90...(5) QD1 LEU 12 - HE22 GLN 72 far 0 71 0 - 5.6-5.8 QG2 ILE 11 - HE22 GLN 72 far 0 81 0 - 6.5-7.0 QG2 ILE 67 - HE22 GLN 72 far 0 91 0 - 7.2-7.6 QG2 VAL 25 - HE22 GLN 72 far 0 73 0 - 7.2-7.6 QG2 VAL 103 - HE22 GLN 72 far 0 96 0 - 8.0-8.4 QD1 LEU 51 - HE22 GLN 72 far 0 90 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 9874 from nnoeabs.peaks (3.87, 6.96, 110.41 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 69 + HE21 GLN 72 OK 100 100 100 100 3.4-3.7 9876/1.7=88...(10) Violated in 0 structures by 0.00 A. Peak 9876 from nnoeabs.peaks (3.87, 7.06, 110.41 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 69 + HE22 GLN 72 OK 99 100 100 100 3.3-3.5 9874/1.7=63, 2174/3.5=57...(10) Violated in 0 structures by 0.00 A. Peak 9877 from nnoeabs.peaks (0.63, 7.77, 120.55 ppm; 4.85 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 12 + H GLN 72 OK 100 100 100 100 4.5-4.7 8785=100, 8080/7003=86...(10) Violated in 0 structures by 0.00 A. Peak 9885 from nnoeabs.peaks (0.79, 6.96, 110.41 ppm; 6.00 A increased from 4.81 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 69 + HE21 GLN 72 OK 99 99 100 100 5.7-6.0 2.1/9798=100...(8) QD1 ILE 11 - HE21 GLN 72 far 0 87 0 - 7.6-8.0 QD2 LEU 36 - HE21 GLN 72 far 0 100 0 - 9.2-9.5 QD1 ILE 23 - HE21 GLN 72 far 0 65 0 - 9.5-9.8 QG2 ILE 23 - HE21 GLN 72 far 0 98 0 - 9.6-9.9 QD1 ILE 67 - HE21 GLN 72 far 0 99 0 - 9.9-10.3 QG2 ILE 28 - HE21 GLN 72 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 9886 from nnoeabs.peaks (0.81, 7.06, 110.41 ppm; 4.79 A increased from 4.51 A): 1 out of 7 assignments used, quality = 0.73: QG2 VAL 102 + HE22 GLN 72 OK 73 77 100 95 4.5-4.8 9862/7016=62...(5) QD1 LEU 12 - HE22 GLN 72 far 0 63 0 - 5.6-5.8 QG2 VAL 69 - HE22 GLN 72 far 0 77 0 - 5.7-5.9 QG2 VAL 25 - HE22 GLN 72 far 0 61 0 - 7.2-7.6 QD1 ILE 67 - HE22 GLN 72 far 0 99 0 - 9.1-9.5 QG2 ILE 23 - HE22 GLN 72 far 0 100 0 - 9.3-9.7 QD2 LEU 36 - HE22 GLN 72 far 0 93 0 - 10.0-10.2 Violated in 2 structures by 0.00 A. Peak 9894 from nnoeabs.peaks (6.71, 8.38, 120.97 ppm; 5.25 A increased from 4.42 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 48 + H ALA 73 OK 100 100 100 100 4.6-5.2 8478/2328=95...(10) HD22 ASN 78 - H ALA 73 far 0 59 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 9895 from nnoeabs.peaks (9.52, 8.38, 120.97 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 48 + H ALA 73 OK 95 95 100 100 4.5-5.2 9308=93, 8501/2328=91...(13) Violated in 0 structures by 0.00 A. Peak 9901 from nnoeabs.peaks (0.49, 8.38, 120.97 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 51 + H ALA 73 OK 96 96 100 100 4.4-4.6 8495/2328=86, 10421=78...(7) QG2 VAL 14 - H ALA 73 far 0 99 0 - 6.1-6.4 HG12 ILE 77 - H ALA 73 far 0 99 0 - 7.8-8.0 Violated in 4 structures by 0.01 A. Peak 9902 from nnoeabs.peaks (-0.15, 8.38, 120.97 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 70 + H ALA 73 OK 93 93 100 100 4.8-5.2 8496/2328=88...(9) Violated in 0 structures by 0.00 A. Peak 9908 from nnoeabs.peaks (0.61, 8.47, 115.55 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + H THR 74 OK 97 97 100 100 4.6-4.9 8488/7036=94...(6) QD1 ILE 77 + H THR 74 OK 81 81 100 100 4.6-4.8 8497/3.0=77, 9978/3.6=61...(11) Violated in 0 structures by 0.00 A. Peak 9910 from nnoeabs.peaks (2.27, 8.47, 115.55 ppm; 5.18 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 75 + H THR 74 OK 100 100 100 100 4.9-5.1 9888=100, 7062/7049=86...(9) HG2 GLN 72 + H THR 74 OK 93 93 100 100 4.9-5.1 7029/7036=94...(6) HB3 GLN 72 - H THR 74 far 0 100 0 - 5.8-5.9 HB3 GLU 75 - H THR 74 far 0 100 0 - 6.2-6.2 Violated in 0 structures by 0.00 A. Peak 9913 from nnoeabs.peaks (6.71, 8.47, 115.55 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.98: HD1 TRP 48 + H THR 74 OK 98 98 100 100 3.5-4.0 9914/3.0=72, 2.6/8657=71...(9) HD22 ASN 78 - H THR 74 far 0 75 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 9944 from nnoeabs.peaks (6.74, 7.53, 118.75 ppm; 5.35 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.91: HE21 GLN 86 + H LEU 83 OK 91 92 100 100 4.6-5.4 10046/10589=83...(5) HD22 ASN 78 - H GLU 75 far 0 100 0 - 5.7-6.0 HE21 GLN 89 - H LEU 83 far 0 98 0 - 7.1-13.0 Violated in 2 structures by 0.00 A. Peak 9986 from nnoeabs.peaks (4.05, 7.57, 111.17 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 75 + HD21 ASN 78 OK 100 100 100 100 3.0-3.6 10496/1.7=80...(10) Violated in 0 structures by 0.00 A. Peak 9987 from nnoeabs.peaks (4.05, 6.75, 111.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 75 + HD22 ASN 78 OK 100 100 100 100 4.4-4.8 10496=100, 9986/1.7=99...(9) Violated in 0 structures by 0.00 A. Peak 9988 from nnoeabs.peaks (0.98, 8.45, 116.32 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 37 + H LEU 55 OK 95 95 100 100 3.9-4.5 9176=97, 8258/6707=86...(12) QG2 THR 74 + H ASN 78 OK 89 90 100 100 3.9-4.4 9925/2357=68...(8) QG1 VAL 25 - H LEU 55 far 0 97 0 - 6.0-6.4 QG1 VAL 14 - H ASN 78 far 0 65 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 9993 from nnoeabs.peaks (6.95, 8.16, 121.94 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.95: HZ PHE 99 + H PHE 79 OK 95 97 100 98 3.5-3.9 9992/7146=63...(5) HD22 ASN 108 - H LEU 109 poor 17 64 55 49 2.7-5.9 10741/4.7=37, 3.5/7140=19 HD2 HIS 7 - H VAL 6 far 3 60 5 - 3.6-9.2 QE PHE 41 - H LEU 109 far 0 54 0 - 5.8-18.7 H LEU 17 - H LEU 109 far 0 51 0 - 9.0-17.9 H ILE 61 - H VAL 6 far 0 46 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 9994 from nnoeabs.peaks (7.58, 8.16, 121.94 ppm; 5.45 A increased from 5.13 A): 1 out of 1 assignment used, quality = 0.92: HD21 ASN 78 + H PHE 79 OK 92 92 100 100 5.0-5.4 3.5/7141=89, 3.5/2484=77...(5) Violated in 1 structures by 0.00 A. Peak 9996 from nnoeabs.peaks (9.45, 8.16, 121.94 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLN 81 + H PHE 79 OK 97 100 100 97 3.9-4.5 10356/7150=82...(4) Violated in 0 structures by 0.00 A. Peak 10001 from nnoeabs.peaks (0.94, 8.88, 119.68 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 76 + H TRP 80 OK 99 100 100 99 3.7-4.2 3.2/7152=75...(8) QG1 VAL 14 - H TRP 80 far 0 100 0 - 5.7-6.5 QG2 THR 74 - H TRP 80 far 0 94 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 10002 from nnoeabs.peaks (0.61, 8.88, 119.68 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 83 + H TRP 80 OK 98 98 100 100 4.2-4.9 10004/2.9=93...(10) QD1 ILE 77 - H TRP 80 far 0 81 0 - 6.6-6.9 QD2 LEU 12 - H TRP 80 far 0 97 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10003 from nnoeabs.peaks (0.31, 8.88, 119.68 ppm; 5.09 A increased from 4.53 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + H TRP 80 OK 100 100 100 100 4.6-5.0 8511/7153=76...(8) QG2 VAL 76 - H TRP 80 far 0 95 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 10009 from nnoeabs.peaks (8.88, 9.45, 118.83 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + H GLN 81 OK 100 100 100 100 2.7-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 10012 from nnoeabs.peaks (2.50, 7.21, 111.36 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.65: HG3 GLN 86 + HD21 ASN 85 OK 54 100 60 90 2.3-6.4 10010/3.5=52...(5) HG3 GLN 81 + HD21 ASN 85 OK 24 100 45 53 2.6-7.4 10013/1.7=24...(4) Violated in 1 structures by 0.02 A. Peak 10013 from nnoeabs.peaks (2.50, 7.98, 111.36 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.96: HG3 GLN 86 + HD22 ASN 85 OK 93 100 95 98 2.5-5.4 10012/1.7=60, 10644=59...(6) HG3 GLN 81 + HD22 ASN 85 OK 45 99 65 69 3.5-8.1 10644=30, 10012/1.7=27...(5) Violated in 0 structures by 0.00 A. Peak 10014 from nnoeabs.peaks (4.41, 7.21, 111.36 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 82 + HD21 ASN 85 OK 100 100 100 100 1.9-4.3 10386=96, 10389/1.7=90...(6) HA ASN 78 - HD21 ASN 85 far 0 71 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 10015 from nnoeabs.peaks (4.42, 7.98, 111.36 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.98: HA ASP 82 + HD22 ASN 85 OK 98 99 100 99 2.2-4.1 10389=93, 10386/1.7=72...(5) Violated in 0 structures by 0.00 A. Peak 10020 from nnoeabs.peaks (3.81, 7.56, 116.39 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 84 + H GLN 86 OK 100 100 100 100 4.3-4.8 10664=99, 10051/7522=77...(4) HA TRP 80 - H GLN 86 far 0 68 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 10021 from nnoeabs.peaks (3.69, 7.56, 116.39 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 83 + H GLN 86 OK 96 100 100 96 3.3-3.5 10025/7499=55...(7) HB3 PHE 79 - H GLN 86 far 0 82 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10029 from nnoeabs.peaks (2.90, 6.76, 112.58 ppm; 4.53 A): 2 out of 7 assignments used, quality = 1.00: HE3 LYS 88 + HE21 GLN 86 OK 95 98 100 97 2.0-2.5 10084/10046=64...(10) HE2 LYS 88 + HE21 GLN 86 OK 93 96 100 97 2.7-3.7 10083/4.6=58...(10) HB2 ASN 85 - HE21 GLN 86 far 0 100 0 - 6.3-8.5 HB3 ASN 78 - HE21 GLN 86 far 0 100 0 - 8.6-10.7 HE2 LYS 88 - HE21 GLN 89 far 0 49 0 - 8.8-12.2 HE3 LYS 88 - HE21 GLN 89 far 0 51 0 - 9.9-13.0 HB2 ASN 85 - HE21 GLN 89 far 0 54 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 10030 from nnoeabs.peaks (3.69, 7.27, 112.58 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 83 + HE22 GLN 86 OK 100 100 100 100 2.5-3.3 10695=93, 10138/1.7=78...(13) HB3 PHE 79 - HE22 GLN 86 far 0 82 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 10031 from nnoeabs.peaks (2.92, 7.27, 112.58 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.97: HB3 ASP 82 + HE22 GLN 86 OK 92 92 100 100 2.4-4.3 10373=92, 1.8/10032=87...(4) HE3 LYS 88 + HE22 GLN 86 OK 64 65 100 98 3.0-3.6 10084/10049=45...(13) HB2 ASN 85 - HE22 GLN 86 far 9 92 10 - 4.8-7.1 HB3 ASN 78 - HE22 GLN 86 far 0 95 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 10032 from nnoeabs.peaks (2.69, 7.27, 112.58 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.95: HB2 ASP 82 + HE22 GLN 86 OK 95 96 100 100 2.2-4.4 10033/1.7=85...(5) HB2 ASN 87 - HE22 GLN 86 far 0 100 0 - 7.4-7.9 HE2 LYS 84 - HE22 GLN 86 far 0 100 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 10033 from nnoeabs.peaks (2.69, 6.76, 112.58 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.89: HB2 ASP 82 + HE21 GLN 86 OK 89 96 95 98 2.4-4.6 10032/1.7=72, ~10373=55...(6) HE2 LYS 84 - HE21 GLN 89 far 3 55 5 - 4.1-14.7 HB2 ASN 87 - HE21 GLN 89 far 0 55 0 - 4.9-9.5 HB2 ASN 87 - HE21 GLN 86 far 0 100 0 - 8.7-9.1 HB2 ASP 82 - HE21 GLN 89 far 0 49 0 - 9.5-15.9 Violated in 1 structures by 0.01 A. Peak 10044 from nnoeabs.peaks (1.52, 6.76, 112.58 ppm; 4.47 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 88 + HE21 GLN 86 OK 99 100 100 99 2.8-3.4 10564/10046=59...(12) HD3 LYS 88 + HE21 GLN 86 OK 85 100 90 94 4.0-4.7 10085/10046=34...(10) HB3 LEU 83 - HE21 GLN 89 far 2 32 5 - 4.6-10.7 HB3 LEU 83 - HE21 GLN 86 far 0 71 0 - 6.3-7.1 HB3 LYS 84 - HE21 GLN 89 far 0 54 0 - 7.3-14.7 HD2 LYS 88 - HE21 GLN 89 far 0 55 0 - 8.2-11.3 HB3 LYS 84 - HE21 GLN 86 far 0 100 0 - 8.2-10.0 HD3 LYS 88 - HE21 GLN 89 far 0 55 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 10046 from nnoeabs.peaks (0.57, 6.76, 112.58 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 83 + HE21 GLN 86 OK 99 100 100 99 2.8-3.7 10583=74, 10049/1.7=65...(10) QD1 LEU 83 - HE21 GLN 89 far 0 31 0 - 4.8-8.8 QD1 LEU 83 - HE21 GLN 86 far 0 70 0 - 5.6-6.4 QD2 LEU 83 - HE21 GLN 89 far 0 54 0 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 10047 from nnoeabs.peaks (1.51, 7.27, 112.58 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 88 + HE22 GLN 86 OK 99 99 100 100 2.6-3.4 10668/7518=77...(10) HD3 LYS 88 + HE22 GLN 86 OK 96 99 100 97 4.3-5.0 10676/1.7=43, ~10044=43...(8) HB3 LYS 84 - HE22 GLN 86 far 0 100 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 10049 from nnoeabs.peaks (0.57, 7.27, 112.58 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HE22 GLN 86 OK 100 100 100 100 2.5-3.4 10046/1.7=85...(10) QD1 LEU 83 - HE22 GLN 86 far 0 70 0 - 5.2-5.9 Violated in 0 structures by 0.00 A. Peak 10050 from nnoeabs.peaks (1.35, 8.09, 117.37 ppm; 5.25 A): 1 out of 4 assignments used, quality = 0.78: HG3 LYS 88 + H ASN 87 OK 78 79 100 99 4.0-4.9 4.9/7535=76...(7) HG3 LYS 84 - H ASN 87 far 9 85 10 - 5.3-7.2 HD3 LYS 84 - H ASN 87 far 0 91 0 - 5.4-7.9 HG LEU 83 - H ASN 87 far 0 100 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 10051 from nnoeabs.peaks (3.81, 8.09, 117.37 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 84 + H ASN 87 OK 100 100 100 100 3.5-3.9 10663=95, 10052/7530=62...(5) HA TRP 80 - H ASN 87 far 0 68 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10053 from nnoeabs.peaks (3.82, 8.04, 118.59 ppm; 5.27 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.97: HA LYS 84 + H LYS 88 OK 97 99 100 98 4.6-5.3 10051/7535=89...(3) Violated in 2 structures by 0.00 A. Peak 10054 from nnoeabs.peaks (3.69, 8.04, 118.59 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 83 + H LYS 88 OK 100 100 100 100 2.5-2.8 11197=93, 10579/10594=74...(13) Violated in 0 structures by 0.00 A. Peak 10055 from nnoeabs.peaks (8.79, 8.09, 117.37 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: H ASN 85 + H ASN 87 OK 89 92 100 97 3.6-3.8 7477/7522=80...(3) H ILE 90 - H ASN 87 far 0 100 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 10068 from nnoeabs.peaks (1.84, 8.04, 118.59 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLN 86 + H LYS 88 OK 100 100 100 100 2.8-3.4 1.8/10069=80...(11) HB2 GLN 89 - H LYS 88 far 0 90 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 10069 from nnoeabs.peaks (2.28, 8.04, 118.59 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.98: HB2 GLN 86 + H LYS 88 OK 98 98 100 100 3.4-4.0 1.8/10068=77...(11) HG2 GLN 89 - H LYS 88 poor 18 73 25 - 4.0-8.1 HG2 GLN 86 - H LYS 88 far 0 100 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 10070 from nnoeabs.peaks (0.57, 8.04, 118.59 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 83 + H LYS 88 OK 99 99 100 100 3.6-4.1 10594=99, 10565/3413=80...(14) QD1 LEU 83 - H LYS 88 far 4 77 5 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 10091 from nnoeabs.peaks (4.58, 6.74, 112.17 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 18 - HE21 GLN 89 far 4 87 5 - 5.0-12.9 Violated in 19 structures by 4.37 A. Peak 10092 from nnoeabs.peaks (2.15, 8.27, 119.85 ppm; 5.27 A increased from 4.96 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 94 + H ALA 93 OK 100 100 100 100 4.3-5.1 8518/2.9=93...(5) HB3 GLU 94 + H ALA 93 OK 100 100 100 100 4.8-5.2 3.9/7177=78, 9474/2.9=60...(8) HG12 ILE 90 - H ALA 93 far 0 97 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 10108 from nnoeabs.peaks (0.67, 7.65, 119.59 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 90 + H GLU 94 OK 99 99 100 99 3.5-4.2 10115/2609=72...(7) QG2 VAL 21 - H GLU 94 far 0 81 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10109 from nnoeabs.peaks (-0.01, 7.65, 119.59 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 95 + H GLU 94 OK 96 98 100 99 4.1-4.5 2.9/7185=90, 3.7/7201=64...(4) Violated in 0 structures by 0.00 A. Peak 10121 from nnoeabs.peaks (0.68, 7.54, 124.41 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.95: QD1 ILE 90 + H ALA 95 OK 95 95 100 100 2.3-3.6 11184=95, 10124/2.9=87...(8) QG2 VAL 21 - H ALA 95 far 0 93 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 10135 from nnoeabs.peaks (1.31, 7.97, 115.44 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 93 + H GLN 96 OK 100 100 100 100 4.4-4.7 2.1/7200=87, 10099=81...(7) HB3 LYS 98 - H GLN 96 far 10 100 10 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 10138 from nnoeabs.peaks (3.70, 6.76, 112.58 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 83 + HE21 GLN 86 OK 97 98 100 100 4.0-4.7 10030/1.7=79...(12) HA LEU 83 - HE21 GLN 89 far 0 51 0 - 5.9-10.9 HB3 PHE 79 - HE21 GLN 86 far 0 71 0 - 6.8-8.3 Violated in 1 structures by 0.00 A. Peak 10139 from nnoeabs.peaks (1.31, 7.43, 103.99 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 93 + H GLY 97 OK 88 100 90 98 4.3-5.3 10095/10140=70...(4) HB3 LYS 98 - H GLY 97 poor 20 100 20 - 4.7-5.5 Violated in 4 structures by 0.02 A. Peak 10140 from nnoeabs.peaks (3.87, 7.43, 103.99 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.97: HA GLU 94 + H GLY 97 OK 97 100 100 97 3.1-3.8 8520=96, 10095/10139=35 Violated in 0 structures by 0.00 A. Peak 10141 from nnoeabs.peaks (7.26, 7.43, 103.99 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.87: H PHE 99 + H GLY 97 OK 87 100 100 87 3.8-4.4 10142/7243=80...(3) HZ PHE 79 - H GLY 97 far 0 99 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 10142 from nnoeabs.peaks (7.26, 7.11, 120.34 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.92: * H PHE 99 + H LYS 98 OK 92 100 100 92 2.1-2.6 7881=62, 4.2/7248=39...(6) HZ PHE 79 - H LYS 98 far 0 99 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 10150 from nnoeabs.peaks (3.47, 7.11, 120.34 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.97: HA ALA 95 + H LYS 98 OK 97 99 100 98 3.1-4.1 10132=81, 10154/7248=63 Violated in 0 structures by 0.00 A. Peak 10182 from nnoeabs.peaks (7.28, 8.85, 115.51 ppm; 4.88 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.84: QD PHE 99 + H GLU 101 OK 84 84 100 100 4.3-4.9 3.0/10188=84...(9) QE PHE 104 - H GLU 101 far 0 65 0 - 5.1-6.2 H PHE 99 - H GLU 101 far 0 94 0 - 5.2-5.4 Violated in 1 structures by 0.00 A. Peak 10188 from nnoeabs.peaks (5.10, 8.85, 115.51 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 99 + H GLU 101 OK 98 100 100 98 3.2-3.3 2778/7262=61...(7) Violated in 0 structures by 0.00 A. Peak 10196 from nnoeabs.peaks (7.31, 7.76, 123.66 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.87: QE PHE 104 + H VAL 102 OK 87 100 100 87 3.2-4.4 9012/7277=44...(5) QD PHE 99 - H VAL 102 far 0 99 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 10198 from nnoeabs.peaks (3.11, 8.85, 115.51 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 99 + H GLU 101 OK 100 100 100 100 3.7-4.1 3.0/10188=76...(8) Violated in 0 structures by 0.00 A. Peak 10203 from nnoeabs.peaks (0.23, 8.85, 115.51 ppm; 5.82 A increased from 5.17 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + H GLU 101 OK 100 100 100 100 5.6-5.7 2.1/8525=100...(6) HG2 LYS 98 - H GLU 101 far 0 88 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 10214 from nnoeabs.peaks (3.06, 7.76, 123.66 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.66: HB2 PHE 99 + H VAL 102 OK 66 68 100 98 3.9-4.5 10712/2889=71...(5) Violated in 0 structures by 0.00 A. Peak 10227 from nnoeabs.peaks (5.16, 8.37, 126.73 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.86: HA LYS 13 + H VAL 103 OK 86 100 100 86 2.7-3.0 10228/2900=63...(3) Violated in 0 structures by 0.00 A. Peak 10236 from nnoeabs.peaks (7.17, 8.62, 127.23 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 104 + H PHE 104 OK 100 100 100 100 2.7-3.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 10243 from nnoeabs.peaks (0.91, 8.62, 127.23 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 103 + H PHE 104 OK 99 99 100 100 3.9-4.2 4.3=100 QG1 VAL 103 + H PHE 104 OK 68 68 100 100 2.0-3.1 4.3=100 QG1 VAL 76 - H PHE 104 far 0 68 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 10248 from nnoeabs.peaks (8.55, 8.86, 116.56 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.90: H VAL 14 + H SER 105 OK 90 99 100 91 3.7-4.8 10803/3.6=76, 6128=45 Violated in 0 structures by 0.00 A. Peak 10249 from nnoeabs.peaks (4.98, 8.86, 116.56 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 15 + H SER 105 OK 90 91 100 99 3.0-3.7 3.6/10733=75...(5) Violated in 0 structures by 0.00 A. Peak 10254 from nnoeabs.peaks (0.87, 8.86, 116.56 ppm; 4.84 A): 2 out of 9 assignments used, quality = 1.00: QG1 VAL 103 + H SER 105 OK 99 100 100 99 4.3-4.9 10233/3.6=72...(8) HG LEU 15 + H SER 105 OK 73 79 95 97 4.2-5.0 10253/3.9=69...(7) QD1 LEU 109 - H SER 105 far 0 79 0 - 6.0-13.8 QG2 VAL 103 - H SER 105 far 0 85 0 - 6.6-7.1 QD2 LEU 17 - H SER 105 far 0 82 0 - 7.8-8.3 QD1 LEU 17 - H SER 105 far 0 70 0 - 8.0-9.1 QG2 VAL 102 - H SER 105 far 0 75 0 - 8.2-8.8 QG2 ILE 11 - H SER 105 far 0 93 0 - 8.8-9.5 QD1 LEU 12 - H SER 105 far 0 87 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 10255 from nnoeabs.peaks (0.46, 8.86, 116.56 ppm; 5.48 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 15 + H SER 105 OK 81 90 100 91 4.6-5.4 4.0/10249=53...(4) QG2 VAL 14 - H SER 105 far 3 59 5 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 10267 from nnoeabs.peaks (11.12, 11.12, 131.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HE1 TRP 42 OK 100 100 - 100 Peak 10268 from nnoeabs.peaks (7.51, 11.12, 131.18 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HZ2 TRP 42 + HE1 TRP 42 OK 100 100 100 100 2.8-2.8 2.8=100 H LEU 83 - HE1 TRP 42 far 0 96 0 - 8.0-8.6 HZ2 TRP 16 - HE1 TRP 42 far 0 61 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 10269 from nnoeabs.peaks (6.83, 11.12, 131.18 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 42 + HE1 TRP 42 OK 100 100 100 100 2.6-2.6 2.6=100 HZ2 TRP 80 - HE1 TRP 42 far 9 93 10 - 4.7-5.5 HZ PHE 104 - HE1 TRP 42 far 0 75 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 10270 from nnoeabs.peaks (10.45, 6.88, 115.11 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.99: * HE1 TRP 60 + H TRP 60 OK 99 99 100 100 4.2-4.3 2.6/6783=99, 9582=92...(9) Violated in 0 structures by 0.00 A. Peak 10272 from nnoeabs.peaks (7.32, 9.20, 127.20 ppm; 5.69 A): 3 out of 7 assignments used, quality = 1.00: H ASN 20 + HE1 TRP 80 OK 100 100 100 100 3.2-4.9 8861=100, 8114/2.8=98...(5) HE3 TRP 80 + HE1 TRP 80 OK 95 95 100 100 5.3-5.3 5.3=100 HH2 TRP 16 + HE1 TRP 80 OK 36 61 95 61 5.3-6.7 10008/6.4=40...(3) QE PHE 104 - HE1 TRP 80 far 0 100 0 - 7.6-8.7 HE22 GLN 81 - HE1 TRP 80 far 0 96 0 - 8.3-12.6 QE PHE 79 - HE1 TRP 80 far 0 98 0 - 9.1-10.3 QD PHE 99 - HE1 TRP 80 far 0 95 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 10273 from nnoeabs.peaks (9.20, 9.20, 127.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 80 + HE1 TRP 80 OK 100 100 - 100 Peak 10275 from nnoeabs.peaks (7.48, 8.88, 119.68 ppm; 5.12 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.69: HZ3 TRP 16 + H TRP 80 OK 69 70 100 100 4.3-5.1 2.4/11037=88, ~10008=58...(7) HZ2 TRP 42 - H TRP 80 far 10 70 15 - 4.9-5.8 HZ2 TRP 16 - H TRP 80 far 0 100 0 - 5.5-6.3 Violated in 3 structures by 0.00 A. Peak 10304 from nnoeabs.peaks (2.74, 6.94, 113.29 ppm; 5.67 A increased from 4.77 A): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HE22 GLN 19 OK 100 100 100 100 3.8-5.5 8544/3.5=93...(5) HB2 ASP 18 + HE22 GLN 19 OK 20 100 25 81 5.3-6.9 ~10305=72, 8850/4.5=20 Violated in 0 structures by 0.00 A. Peak 10305 from nnoeabs.peaks (2.74, 7.63, 113.29 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.92: HB3 ASP 18 + HE21 GLN 19 OK 92 100 100 92 2.3-4.3 8544/3.5=68...(6) HB2 ASP 18 - HE21 GLN 19 poor 16 100 35 46 3.8-5.2 ~10304=32, 8850/4.5=12 HB3 ASP 18 - HD21 ASN 20 far 10 99 10 - 4.2-10.1 HB2 ASP 18 - HD21 ASN 20 far 5 99 5 - 3.6-11.3 HG2 GLN 81 - HD21 ASN 20 far 0 68 0 - 8.5-12.9 HB2 ASN 108 - HD21 ASN 20 far 0 69 0 - 9.0-26.1 Violated in 0 structures by 0.00 A. Peak 10317 from nnoeabs.peaks (5.37, 8.92, 123.89 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.93: HA VAL 14 + H ALA 24 OK 93 99 100 94 3.6-3.9 3.2/8937=61...(6) HG1 THR 37 - H ALA 24 far 0 98 0 - 5.2-6.2 Violated in 0 structures by 0.00 A. Peak 10319 from nnoeabs.peaks (4.69, 9.00, 126.86 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 12 + H ASP 26 OK 95 100 100 95 3.6-3.7 10292/6312=72...(6) HA LEU 36 - H ASP 26 far 0 87 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 10322 from nnoeabs.peaks (0.78, 9.00, 126.86 ppm; 4.85 A increased from 4.09 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 36 + H ASP 26 OK 98 99 100 100 4.4-4.7 8247/6315=95...(13) QD1 ILE 11 + H ASP 26 OK 96 98 100 99 4.6-4.8 2.1/8983=85, 187/8984=74...(6) QG2 VAL 69 - H ASP 26 far 0 100 0 - 6.5-6.8 QG2 ILE 28 - H ASP 26 far 0 100 0 - 7.8-7.8 QD1 ILE 23 - H ASP 26 far 0 85 0 - 8.2-8.6 QG2 ILE 23 - H ASP 26 far 0 87 0 - 8.8-9.1 HB3 LEU 55 - H ASP 26 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10325 from nnoeabs.peaks (1.10, 6.69, 109.31 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.91: QG2 THR 8 + HE22 GLN 27 OK 91 91 100 100 3.1-3.4 8168/1.7=79, 8026=66...(12) QG2 THR 5 - HE22 GLN 27 far 0 79 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10326 from nnoeabs.peaks (0.73, 6.69, 109.31 ppm; 4.30 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HE22 GLN 27 OK 100 100 100 100 4.0-4.2 9074=99, 8169/1.7=92...(10) QG1 VAL 29 - HE22 GLN 27 far 0 90 0 - 5.2-5.4 QD1 ILE 11 - HE22 GLN 27 far 0 65 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 10335 from nnoeabs.peaks (5.03, 0.94, 126.46 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 10349 from nnoeabs.peaks (2.05, 9.01, 117.64 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.89: HG2 GLN 27 + H SER 34 OK 89 90 100 100 3.6-3.7 8194/8215=69...(10) HG2 PRO 35 - H SER 34 far 0 98 0 - 6.9-6.9 Violated in 0 structures by 0.00 A. Peak 10356 from nnoeabs.peaks (9.46, 8.88, 119.68 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.96: * H GLN 81 + H TRP 80 OK 96 100 100 96 2.7-2.9 4.6=72, 4.6/7165=47...(7) Violated in 0 structures by 0.00 A. Peak 10357 from nnoeabs.peaks (8.46, 8.46, 121.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 82 + H ASP 82 OK 100 100 - 100 Peak 10358 from nnoeabs.peaks (9.46, 8.46, 121.26 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.98: * H GLN 81 + H ASP 82 OK 98 100 100 98 2.5-2.7 4.6=77, 4.0/10393=50...(8) Violated in 0 structures by 0.00 A. Peak 10359 from nnoeabs.peaks (7.68, 8.46, 121.26 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.85: QD PHE 79 + H ASP 82 OK 67 100 70 96 4.4-5.2 10372/10375=65...(5) H LYS 84 + H ASP 82 OK 53 85 100 62 3.9-4.1 4.5/10361=62 Violated in 0 structures by 0.00 A. Peak 10360 from nnoeabs.peaks (7.68, 8.46, 121.26 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.85: QD PHE 79 + H ASP 82 OK 67 100 70 96 4.4-5.2 10372/10375=65...(5) H LYS 84 + H ASP 82 OK 53 85 100 62 3.9-4.1 4.5/10361=62 Violated in 0 structures by 0.00 A. Peak 10361 from nnoeabs.peaks (7.52, 8.46, 121.26 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: * H LEU 83 + H ASP 82 OK 97 100 100 97 2.5-2.7 10374/10375=63...(6) HZ2 TRP 42 - H ASP 82 far 0 97 0 - 5.3-6.1 H GLN 86 - H ASP 82 far 0 63 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 10362 from nnoeabs.peaks (4.42, 8.46, 121.26 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 82 + H ASP 82 OK 100 100 100 100 2.8-2.9 3.0=100 HA ASN 78 - H ASP 82 far 0 65 0 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 10363 from nnoeabs.peaks (2.68, 8.46, 121.26 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 82 + H ASP 82 OK 100 100 100 100 2.2-3.0 10375=99, 1.8/10378=76...(7) HE2 LYS 84 - H ASP 82 far 0 95 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 10364 from nnoeabs.peaks (2.94, 8.46, 121.26 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + H ASP 82 OK 100 100 100 100 2.1-3.0 10378=100, 1.8/10375=69...(7) HB3 ASN 78 - H ASP 82 far 0 63 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 10392 from nnoeabs.peaks (3.80, 8.46, 121.26 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.79: HA TRP 80 + H ASP 82 OK 79 82 100 96 4.0-4.5 3.6/10358=70...(5) HB2 PHE 79 - H ASP 82 far 0 99 0 - 5.5-5.7 HA LYS 84 - H ASP 82 far 0 100 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 10393 from nnoeabs.peaks (2.35, 8.46, 121.26 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.96: * HB2 GLN 81 + H ASP 82 OK 96 100 100 96 3.8-4.2 4.6=76, 4.0/10358=49...(7) Violated in 0 structures by 0.00 A. Peak 10416 from nnoeabs.peaks (7.09, 7.70, 120.84 ppm; 4.28 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 40 + H LEU 51 OK 81 85 95 99 4.0-4.4 8325/2.9=74...(14) QD PHE 40 + H LEU 51 OK 64 68 95 100 4.0-4.5 10417/6626=49...(20) HZ PHE 40 - H LEU 51 far 0 100 0 - 5.5-5.9 HH2 TRP 48 - H LEU 51 far 0 97 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 10455 from nnoeabs.peaks (0.10, 6.88, 115.11 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 61 + H TRP 60 OK 100 100 100 100 3.3-3.4 6804/6790=85, 11092=70...(10) QD1 ILE 61 - H ASP 65 far 0 74 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 10479 from nnoeabs.peaks (8.39, 8.17, 121.05 ppm; 4.97 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.98: H ALA 73 + H LEU 70 OK 98 99 100 100 4.7-4.8 7023/3.0=87...(9) H ASP 53 - H LEU 70 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10492 from nnoeabs.peaks (0.79, 8.38, 120.97 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.36: QD2 LEU 109 + H GLU 110 OK 36 44 100 83 3.2-3.8 4.0/3002=43, 2.1/3042=29...(6) QG2 VAL 69 - H ALA 73 far 0 100 0 - 5.2-5.4 QD1 ILE 23 - H ALA 73 far 0 75 0 - 5.6-5.8 QG2 ILE 23 - H ALA 73 far 0 94 0 - 5.9-6.3 QD1 ILE 67 - H ALA 73 far 0 96 0 - 8.3-8.6 HG2 LYS 52 - H ALA 73 far 0 99 0 - 8.5-10.9 QD1 ILE 11 - H GLU 110 far 0 58 0 - 9.1-22.0 QD2 LEU 36 - H ALA 73 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 10514 from nnoeabs.peaks (4.54, 9.20, 127.20 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 18 - HE1 TRP 80 far 5 99 5 - 3.7-6.6 Violated in 20 structures by 2.61 A. Peak 10519 from nnoeabs.peaks (-0.04, 9.20, 127.20 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.89: HB VAL 21 + HE1 TRP 80 OK 89 93 100 96 2.7-3.7 8879=67, 2.1/10520=64...(4) QB ALA 95 - HE1 TRP 80 far 0 96 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 10520 from nnoeabs.peaks (0.69, 9.20, 127.20 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 21 + HE1 TRP 80 OK 100 100 100 100 4.2-5.1 2.1/10519=86, 8882=79...(7) QD1 ILE 90 - HE1 TRP 80 far 0 68 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 10521 from nnoeabs.peaks (7.52, 7.52, 118.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 83 + H LEU 83 OK 100 100 - 100 H GLU 75 + H GLU 75 OK 96 96 - 100 Peak 10522 from nnoeabs.peaks (8.46, 7.52, 118.83 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 82 + H LEU 83 OK 98 100 100 98 2.5-2.7 10361=81, 10375/10374=55...(6) H THR 74 + H GLU 75 OK 96 96 100 100 2.6-2.7 7049=95, 7047/2344=52...(11) H ASN 78 - H GLU 75 far 0 96 0 - 4.5-4.7 H ASN 78 - H LEU 83 far 0 98 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 10523 from nnoeabs.peaks (2.94, 7.52, 118.83 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASP 82 + H LEU 83 OK 100 100 100 100 2.9-3.7 4.3=100 HB3 ASN 78 + H GLU 75 OK 44 60 75 98 4.6-6.3 ~2358=52, 2359/3.0=50...(9) HB2 ASN 71 - H GLU 75 far 0 98 0 - 5.3-5.6 HB3 ASN 78 - H LEU 83 far 0 63 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 10524 from nnoeabs.peaks (2.67, 7.52, 118.83 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + H LEU 83 OK 100 100 100 100 2.8-3.7 4.3=100 HE2 LYS 84 - H LEU 83 far 0 90 0 - 6.7-8.7 HB2 ASN 87 - H LEU 83 far 0 94 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 10531 from nnoeabs.peaks (3.69, 7.52, 118.83 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 83 + H LEU 83 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 PHE 79 - H LEU 83 far 0 88 0 - 5.6-6.1 HB3 PHE 79 - H GLU 75 far 0 84 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 10537 from nnoeabs.peaks (1.55, 7.52, 118.83 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 83 + H LEU 83 OK 99 99 100 100 2.7-2.8 4.0=95, 3.1/10589=67...(9) HD2 LYS 88 - H LEU 83 far 0 82 0 - 4.4-5.3 QB ALA 73 - H GLU 75 far 0 84 0 - 4.4-4.6 HB3 LYS 84 - H LEU 83 far 0 77 0 - 4.5-6.0 HG13 ILE 77 - H GLU 75 far 0 81 0 - 5.5-5.7 HD3 LYS 88 - H LEU 83 far 0 82 0 - 5.8-7.0 HG LEU 12 - H GLU 75 far 0 88 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 10538 from nnoeabs.peaks (1.35, 7.52, 118.83 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 83 + H LEU 83 OK 100 100 100 100 1.9-2.1 2.1/10589=78, 10591=66...(9) HG3 LYS 84 - H LEU 83 far 0 84 0 - 4.9-7.1 HG3 LYS 88 - H LEU 83 far 0 81 0 - 5.0-6.4 HD3 LYS 84 - H LEU 83 far 0 90 0 - 5.6-7.5 HB3 LYS 98 - H GLU 75 far 0 56 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 10539 from nnoeabs.peaks (1.24, 7.52, 118.83 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 83 + H LEU 83 OK 100 100 100 100 3.6-3.6 4.0=100 HG2 LYS 84 + H LEU 83 OK 22 69 55 58 3.7-7.2 5.1/10560=47...(3) HD2 LYS 84 - H LEU 83 far 0 59 0 - 5.3-8.3 HG13 ILE 23 - H GLU 75 far 0 96 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10540 from nnoeabs.peaks (0.58, 7.52, 118.83 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 83 + H LEU 83 OK 94 94 100 100 3.5-3.7 2.1/10589=81...(8) QD2 LEU 83 + H LEU 83 OK 91 91 100 100 2.6-3.0 10589=91, 10579/3.0=72...(11) QD1 ILE 77 - H GLU 75 far 0 98 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 10560 from nnoeabs.peaks (7.66, 7.52, 118.83 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.96: * H LYS 84 + H LEU 83 OK 96 100 100 96 2.4-2.6 4.5=65, 10558/10537=44...(8) QD PHE 79 - H LEU 83 far 0 81 0 - 4.2-5.6 QD PHE 79 - H GLU 75 far 0 76 0 - 7.6-8.4 HE3 TRP 16 - H LEU 83 far 0 90 0 - 9.7-10.1 H VAL 69 - H GLU 75 far 0 81 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 10616 from nnoeabs.peaks (8.88, 8.46, 121.26 ppm; 5.64 A): 1 out of 1 assignment used, quality = 1.00: H TRP 80 + H ASP 82 OK 100 100 100 100 3.8-4.3 2.9/10392=83...(5) Violated in 0 structures by 0.00 A. Peak 10617 from nnoeabs.peaks (8.46, 9.45, 118.83 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 82 + H GLN 81 OK 100 100 100 100 2.5-2.7 4.6=100 H ASN 78 + H GLN 81 OK 97 99 100 98 4.7-5.1 2.9/9985=85...(4) Violated in 0 structures by 0.00 A. Peak 10618 from nnoeabs.peaks (7.53, 9.45, 118.83 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.99: H LEU 83 + H GLN 81 OK 99 100 100 99 4.0-4.3 10980/3.6=91...(4) HZ2 TRP 42 + H GLN 81 OK 30 94 100 31 2.8-3.9 5601/11291=17, 2.5/10619=16 HD21 ASN 78 - H GLN 81 far 0 63 0 - 7.6-8.1 H GLN 86 - H GLN 81 far 0 71 0 - 8.0-8.2 H GLU 75 - H GLN 81 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 10619 from nnoeabs.peaks (7.31, 9.45, 118.83 ppm; 5.22 A): 2 out of 8 assignments used, quality = 0.98: HE3 TRP 80 + H GLN 81 OK 98 98 100 100 2.4-3.4 10659/3.0=82, 11291=61...(9) HH2 TRP 42 + H GLN 81 OK 20 63 95 33 4.3-5.7 2.5/10618=14...(5) HE22 GLN 81 - H GLN 81 far 5 92 5 - 5.1-6.9 HZ3 TRP 42 - H GLN 81 far 0 88 0 - 6.6-8.0 QE PHE 79 - H GLN 81 far 0 100 0 - 7.2-7.8 QE PHE 104 - H GLN 81 far 0 100 0 - 8.4-9.8 QD PHE 99 - H GLN 81 far 0 98 0 - 8.8-9.4 H ASN 20 - H GLN 81 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10621 from nnoeabs.peaks (5.67, 9.45, 118.83 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 10622 from nnoeabs.peaks (4.39, 9.45, 118.83 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HA ASN 78 + H GLN 81 OK 99 99 100 100 3.5-3.9 9985=99, 9989/4.0=87...(5) HA ASP 82 + H GLN 81 OK 80 80 100 99 5.1-5.3 3.0/10358=95...(6) HA ASN 85 - H GLN 81 far 0 77 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10623 from nnoeabs.peaks (3.86, 9.45, 118.83 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + H GLN 81 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 43 - H GLN 81 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 10624 from nnoeabs.peaks (3.80, 9.45, 118.83 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: HB2 PHE 79 + H GLN 81 OK 91 99 95 97 5.4-6.2 2509/10356=79...(3) HA TRP 80 + H GLN 81 OK 84 84 100 100 3.5-3.6 3.6=100 HA LYS 84 - H GLN 81 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 10625 from nnoeabs.peaks (3.48, 9.45, 118.83 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + H GLN 81 OK 100 100 100 100 2.2-2.8 4.6=100 HA PRO 43 - H GLN 81 far 0 63 0 - 8.6-9.7 HA ALA 95 - H GLN 81 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 10626 from nnoeabs.peaks (2.64, 9.45, 118.83 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.99: * HB3 GLN 81 + H GLN 81 OK 98 98 100 100 2.3-2.8 4.0=100 HB2 ASP 82 + H GLN 81 OK 37 61 70 87 4.4-5.5 4.0/10358=71...(3) Violated in 0 structures by 0.00 A. Peak 10627 from nnoeabs.peaks (2.36, 9.45, 118.83 ppm; 5.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 81 + H GLN 81 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 10629 from nnoeabs.peaks (2.50, 8.46, 121.26 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.96: HG3 GLN 81 + H ASP 82 OK 96 100 100 96 3.1-5.1 3.0/10393=83...(5) HG3 GLN 86 - H ASP 82 far 0 99 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 10630 from nnoeabs.peaks (3.86, 8.46, 121.26 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + H ASP 82 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 43 - H ASP 82 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 10632 from nnoeabs.peaks (4.38, 8.46, 121.26 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.75: HA ASP 82 + H ASP 82 OK 75 75 100 100 2.8-2.9 3.0=100 HA ASN 78 - H ASP 82 far 0 100 0 - 4.4-4.9 HA ASN 85 - H ASP 82 far 0 82 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 10634 from nnoeabs.peaks (4.73, 8.46, 121.26 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 79 + H ASP 82 OK 99 99 100 100 3.2-3.5 10370/10378=93...(4) Violated in 0 structures by 0.00 A. Peak 10703 from nnoeabs.peaks (3.65, 7.26, 115.86 ppm; 5.13 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 100 + H PHE 99 OK 91 91 100 100 4.0-4.2 4.8=100 HA2 GLY 97 + H PHE 99 OK 90 93 100 97 4.1-4.6 3.6/10142=87, 3.0/10141=76 HB3 PHE 79 - H PHE 99 far 0 92 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 10732 from nnoeabs.peaks (8.62, 8.86, 116.56 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H PHE 104 + H SER 105 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 10733 from nnoeabs.peaks (9.18, 8.86, 116.56 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: H TRP 16 + H SER 105 OK 97 99 100 98 3.5-4.0 3.6/10249=55...(8) Violated in 0 structures by 0.00 A. Peak 10761 from nnoeabs.peaks (0.03, 7.01, 118.78 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.93: HG12 ILE 61 + H LYS 58 OK 93 99 100 94 4.1-4.3 10760/3.0=40...(9) HG13 ILE 61 - H LYS 58 far 0 100 0 - 5.9-6.1 Violated in 4 structures by 0.00 A. Peak 10769 from nnoeabs.peaks (3.42, 8.80, 113.81 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.84: HB3 PHE 40 + H ILE 23 OK 84 84 100 100 4.6-4.8 4.1/8562=92, 8914/627=78...(5) HA ILE 77 - H ILE 23 far 0 85 0 - 7.6-8.2 HB3 TRP 48 - H ILE 23 far 0 79 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 10774 from nnoeabs.peaks (6.61, 8.80, 113.81 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 39 + H ILE 23 OK 99 100 100 100 3.6-5.0 8134/602=91...(6) Violated in 0 structures by 0.00 A. Peak 10776 from nnoeabs.peaks (7.28, 11.12, 131.18 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: HH2 TRP 42 + HE1 TRP 42 OK 100 100 100 100 5.0-5.0 5.0=100 HE3 TRP 80 + HE1 TRP 42 OK 91 92 100 99 2.4-3.0 2.5/10777=72...(8) H ASN 20 - HE1 TRP 42 far 0 77 0 - 6.8-7.7 QE PHE 104 - HE1 TRP 42 far 0 77 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 10777 from nnoeabs.peaks (7.22, 11.12, 131.18 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.99: HZ3 TRP 80 + HE1 TRP 42 OK 99 100 100 99 3.2-3.8 10723=75, 10712/2.6=74...(8) HD21 ASN 85 - HE1 TRP 42 far 0 99 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 10792 from nnoeabs.peaks (4.45, 9.20, 127.20 ppm; 5.23 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 21 + HE1 TRP 80 OK 97 100 100 97 4.4-5.2 3.0/10519=77...(4) HA ASP 82 - HE1 TRP 80 far 0 70 0 - 10.0-10.6 Violated in 3 structures by 0.00 A. Peak 10798 from nnoeabs.peaks (3.12, 7.76, 123.66 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 99 + H VAL 102 OK 100 100 100 100 3.4-3.8 1.8/10214=96...(7) Violated in 0 structures by 0.00 A. Peak 10799 from nnoeabs.peaks (5.25, 8.62, 127.23 ppm; 5.73 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 104 + H PHE 104 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10800 from nnoeabs.peaks (5.11, 8.85, 126.44 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 25 + H LYS 13 OK 95 100 100 95 3.0-3.3 10292/6111=60...(7) Violated in 0 structures by 0.00 A. Peak 10803 from nnoeabs.peaks (5.26, 8.54, 119.92 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 104 + H VAL 14 OK 97 98 100 99 2.7-3.1 10242=85, 10233/10234=46...(6) Violated in 0 structures by 0.00 A. Peak 10804 from nnoeabs.peaks (0.79, 8.89, 126.92 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 23 + H LEU 15 OK 97 99 100 99 4.0-4.4 10770/3.6=74...(6) QD1 ILE 23 - H LEU 15 far 0 59 0 - 6.7-7.2 QD2 LEU 109 - H LEU 15 far 0 59 0 - 7.6-17.7 Violated in 0 structures by 0.00 A. Peak 10805 from nnoeabs.peaks (4.74, 9.17, 129.32 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.79: HA TRP 16 + H TRP 16 OK 79 79 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 10806 from nnoeabs.peaks (2.36, 6.92, 124.25 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 17 + H LEU 17 OK 100 100 100 100 2.2-2.5 4.0=100 HG3 GLN 19 - H LEU 17 far 0 68 0 - 8.4-9.6 HB2 PHE 41 - H LEU 17 far 0 85 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 10807 from nnoeabs.peaks (4.56, 8.40, 118.06 ppm; 5.68 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 18 + H ASP 18 OK 100 100 100 100 2.8-2.9 3.0=100 HB THR 37 - H ASP 53 far 0 60 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 10808 from nnoeabs.peaks (5.10, 7.63, 113.39 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA ASN 20 + HD21 ASN 20 OK 100 100 100 100 2.0-4.5 4.4=100 HA ASN 20 - HE21 GLN 19 far 0 99 0 - 7.2-8.4 HA ASP 46 - HD21 ASN 20 far 0 82 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 10809 from nnoeabs.peaks (-0.02, 8.68, 116.09 ppm; 5.89 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 21 + H VAL 21 OK 100 100 100 100 3.0-3.6 4.0=100 QB ALA 95 - H VAL 21 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 10810 from nnoeabs.peaks (1.52, 8.92, 123.89 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.99: HG LEU 12 + H ALA 24 OK 99 99 100 100 3.5-3.6 2.1/8938=99...(5) QB ALA 73 - H ALA 24 far 10 100 10 - 5.2-5.5 HB3 LEU 51 - H ALA 24 far 0 68 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 10811 from nnoeabs.peaks (7.23, 7.17, 109.31 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.68: HH2 TRP 60 + HE21 GLN 27 OK 68 79 100 86 2.4-2.6 10812/1.7=70...(7) HZ3 TRP 60 - HE21 GLN 27 far 0 99 0 - 3.8-4.0 QE PHE 10 - HE21 GLN 27 far 0 91 0 - 5.2-5.6 HD1 TRP 60 - HE21 GLN 27 far 0 70 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 10812 from nnoeabs.peaks (7.24, 6.69, 109.31 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.77: HH2 TRP 60 + HE22 GLN 27 OK 77 88 100 88 2.6-2.9 10811/1.7=66...(9) HZ3 TRP 60 - HE22 GLN 27 far 0 96 0 - 4.1-4.5 QE PHE 10 - HE22 GLN 27 far 0 96 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 10813 from nnoeabs.peaks (8.19, 8.00, 109.20 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.97: H VAL 29 + H GLY 32 OK 97 100 100 97 3.4-3.5 9079=52, 4.0/8210=38...(9) Violated in 4 structures by 0.00 A. Peak 10814 from nnoeabs.peaks (8.73, 8.00, 109.20 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 10815 from nnoeabs.peaks (7.71, 8.28, 114.78 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: H TYR 39 + H SER 38 OK 100 100 100 100 4.4-4.5 4.6=100 H LEU 51 - H SER 38 far 0 97 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 10816 from nnoeabs.peaks (7.84, 8.41, 115.44 ppm; 5.46 A): 1 out of 2 assignments used, quality = 0.93: H ALA 47 + H TRP 48 OK 93 93 100 100 2.8-2.9 4.6=100 HE22 GLN 49 - H TRP 48 far 0 100 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 10817 from nnoeabs.peaks (3.39, 7.57, 118.11 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.95: HB3 TRP 48 + H GLN 49 OK 95 100 100 95 2.3-3.7 4.6=81, 4.2/9352=50, 4.0/9353=50 HB3 PHE 40 - H GLN 49 far 0 100 0 - 6.8-7.0 HA ILE 77 - H GLN 49 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 10820 from nnoeabs.peaks (4.68, 8.47, 124.69 ppm; 5.62 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 7 + H HIS 7 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10821 from nnoeabs.peaks (0.86, 8.07, 118.01 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.96: QG2 VAL 6 + H THR 8 OK 87 88 100 99 1.9-3.9 8690/4.0=68...(6) QG1 VAL 6 + H THR 8 OK 68 94 100 72 2.0-3.8 8678/8675=44, 69/4.7=34 QG1 VAL 69 - H THR 8 far 0 75 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10822 from nnoeabs.peaks (7.22, 8.77, 119.80 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: HD21 ASN 85 + H ASN 85 OK 99 99 100 100 3.3-4.0 5.6=100 HZ3 TRP 80 - H ASN 85 far 0 100 0 - 7.1-8.0 HZ3 TRP 80 - H ALA 45 far 0 35 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 10823 from nnoeabs.peaks (1.41, 8.79, 119.01 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.74: HB2 LYS 88 + H ILE 90 OK 74 88 100 84 2.4-3.3 9473/4.7=58...(3) HG3 LYS 84 - H ILE 90 far 0 59 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 10901 from nnoeabs.peaks (3.03, 7.59, 125.96 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.74: HB3 PHE 41 + H ARG 44 OK 74 100 80 93 4.5-5.5 10899/6532=74, 10902/1269=73 Violated in 4 structures by 0.05 A. Peak 10956 from nnoeabs.peaks (1.87, 7.64, 117.56 ppm; 4.97 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLN 96 + HE22 GLN 96 OK 100 100 100 100 4.0-4.6 4.6=100 HB VAL 103 - HE22 GLN 96 far 0 100 0 - 5.9-7.3 HB3 LEU 12 - HE22 GLN 96 far 0 100 0 - 8.5-10.2 HB VAL 76 - HE22 GLN 96 far 0 87 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 10957 from nnoeabs.peaks (3.70, 7.64, 117.56 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 96 + HE22 GLN 96 OK 100 100 100 100 2.0-4.1 10960=98, 10696/10959=43...(8) HA2 GLY 97 - HE22 GLN 96 far 0 71 0 - 5.7-8.1 HB3 PHE 79 - HE22 GLN 96 far 0 73 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 10958 from nnoeabs.peaks (7.27, 7.64, 117.56 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.61: QE PHE 104 + HE22 GLN 96 OK 61 63 100 97 2.7-4.2 11260/1.7=62...(11) H PHE 99 - HE22 GLN 96 far 0 95 0 - 4.6-6.9 QD PHE 99 - HE22 GLN 96 far 0 82 0 - 5.1-7.2 QE PHE 79 - HE22 GLN 96 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 10959 from nnoeabs.peaks (7.18, 7.64, 117.56 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 104 + HE22 GLN 96 OK 99 99 100 100 1.9-2.3 2.2/10958=94...(16) Violated in 0 structures by 0.00 A. Peak 10967 from nnoeabs.peaks (7.01, 7.03, 114.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HE21 GLN 81 + HE21 GLN 81 OK 99 99 - 100 HD21 ASN 68 + HD21 ASN 68 OK 25 25 - 100 Peak 10968 from nnoeabs.peaks (7.33, 7.03, 114.47 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 81 + HE21 GLN 81 OK 100 100 100 100 1.7-1.7 1.7=100 HE3 TRP 80 - HE21 GLN 81 far 4 73 5 - 3.3-7.0 HZ3 TRP 42 - HE21 GLN 81 far 0 100 0 - 4.1-8.2 QE PHE 79 - HE21 GLN 81 far 0 82 0 - 9.5-12.8 HH2 TRP 16 - HE21 GLN 81 far 0 88 0 - 9.7-12.4 QD PHE 99 - HD21 ASN 68 far 0 32 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10969 from nnoeabs.peaks (7.01, 7.33, 114.47 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: * HE21 GLN 81 + HE22 GLN 81 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 10971 from nnoeabs.peaks (7.33, 7.33, 114.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 81 + HE22 GLN 81 OK 100 100 - 100 H ASN 20 + H ASN 20 OK 42 42 - 100 Peak 10974 from nnoeabs.peaks (2.80, 7.03, 114.47 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.96: HG2 GLN 81 + HE21 GLN 81 OK 94 94 100 100 2.2-4.1 3.5=100 HB2 PHE 10 + HD21 ASN 68 OK 39 41 100 97 4.7-5.5 8453/8459=95...(3) HE3 LYS 84 - HE21 GLN 81 far 5 100 5 - 4.5-9.7 Violated in 0 structures by 0.00 A. Peak 10975 from nnoeabs.peaks (2.80, 7.33, 114.47 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.88: HG2 GLN 81 + HE22 GLN 81 OK 88 88 100 100 2.1-4.1 3.5=100 HE3 LYS 84 - HE22 GLN 81 far 15 100 15 - 5.5-10.8 HE3 LYS 84 - H ASN 20 far 0 47 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 10976 from nnoeabs.peaks (2.49, 7.03, 114.47 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 81 + HE21 GLN 81 OK 99 99 100 100 2.1-4.0 3.5=100 HB2 ASP 65 - HD21 ASN 68 far 0 32 0 - 7.1-7.4 HG3 GLN 86 - HE21 GLN 81 far 0 95 0 - 7.1-11.3 Violated in 0 structures by 0.00 A. Peak 10977 from nnoeabs.peaks (2.49, 7.33, 114.47 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 81 + HE22 GLN 81 OK 100 100 100 100 2.4-4.1 3.5=100 HG3 GLN 86 - HE22 GLN 81 far 0 97 0 - 6.3-11.5 Violated in 0 structures by 0.00 A. Peak 10978 from nnoeabs.peaks (0.85, 7.33, 114.47 ppm; 5.53 A): 2 out of 6 assignments used, quality = 0.70: QD2 LEU 17 + H ASN 20 OK 46 47 100 99 4.4-5.2 3.1/8843=76...(7) QD1 LEU 17 + H ASN 20 OK 44 44 100 100 3.0-4.3 3.1/8843=76...(8) HB2 LYS 84 - HE22 GLN 81 far 15 99 15 - 3.2-8.2 QD1 LEU 109 - H ASN 20 far 0 46 0 - 7.2-18.8 HB2 LYS 84 - H ASN 20 far 0 45 0 - 8.9-10.4 HG LEU 15 - H ASN 20 far 0 46 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 10979 from nnoeabs.peaks (0.84, 7.03, 114.47 ppm; 6.00 A): 1 out of 9 assignments used, quality = 0.33: HB2 LYS 84 + HE21 GLN 81 OK 33 100 55 59 4.3-6.9 11174/5.9=58 QG2 ILE 11 - HD21 ASN 68 far 0 50 0 - 6.2-6.7 QG2 VAL 102 - HD21 ASN 68 far 0 52 0 - 6.3-6.8 QD1 LEU 12 - HD21 ASN 68 far 0 52 0 - 6.4-6.8 QG2 VAL 25 - HD21 ASN 68 far 0 51 0 - 7.1-7.6 QD1 LEU 51 - HD21 ASN 68 far 0 46 0 - 8.6-9.0 QG1 VAL 6 - HD21 ASN 68 far 0 52 0 - 8.9-14.6 QD1 ILE 67 - HD21 ASN 68 far 0 24 0 - 9.1-9.2 QG2 ILE 23 - HE21 GLN 81 far 0 61 0 - 9.3-12.4 Violated in 9 structures by 0.22 A. Peak 10990 from nnoeabs.peaks (9.41, 9.41, 129.72 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 10991 from nnoeabs.peaks (7.03, 7.03, 125.38 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 11037 from nnoeabs.peaks (7.36, 8.88, 119.68 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HH2 TRP 16 + H TRP 80 OK 99 100 100 100 3.5-4.3 10008/2.9=75...(12) HE22 GLN 81 - H TRP 80 far 0 81 0 - 7.6-9.6 HZ3 TRP 42 - H TRP 80 far 0 85 0 - 8.7-9.8 Violated in 1 structures by 0.00 A. Peak 11050 from nnoeabs.peaks (6.38, 8.89, 126.92 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.71: QE TYR 39 + H LEU 15 OK 71 71 100 99 2.8-4.3 8890/8887=73...(8) Violated in 0 structures by 0.00 A. Peak 11056 from nnoeabs.peaks (8.77, 9.30, 125.35 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.78: H ALA 45 + H TRP 42 OK 67 70 100 97 4.0-4.1 8294/3.0=66, 9267/4.8=46...(8) H ILE 23 + H TRP 42 OK 32 65 50 99 5.7-5.9 3.6/8886=80, 3.7/9236=80...(4) Violated in 0 structures by 0.00 A. Peak 11066 from nnoeabs.peaks (3.85, 8.68, 116.09 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.79: HD3 PRO 43 + H VAL 21 OK 79 99 100 80 5.1-5.7 9245/3.6=80 HA GLN 81 - H VAL 21 far 0 99 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 11067 from nnoeabs.peaks (3.16, 8.68, 116.09 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.96: HB3 TRP 42 + H VAL 21 OK 96 100 100 96 5.2-5.4 8117/6267=85, 3.8/8877=75 HB2 TRP 42 - H VAL 21 far 0 100 0 - 6.3-6.5 HB2 TRP 16 - H VAL 21 far 0 84 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 11124 from nnoeabs.peaks (6.92, 9.20, 127.20 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.80: * H LEU 17 + HE1 TRP 80 OK 80 100 100 80 3.2-4.8 8841/10792=45...(3) HE22 GLN 19 - HE1 TRP 80 far 0 97 0 - 5.9-10.5 QD PHE 41 - HE1 TRP 80 far 0 91 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 11128 from nnoeabs.peaks (3.77, 7.52, 118.83 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: HA TRP 80 + H LEU 83 OK 100 100 100 100 3.3-3.7 10980=100...(9) HA LYS 84 + H LEU 83 OK 56 59 100 94 5.0-5.2 2.9/10560=88...(4) HB2 PHE 79 - H GLU 75 far 0 84 0 - 6.4-7.0 HB2 PHE 79 - H LEU 83 far 0 88 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 11133 from nnoeabs.peaks (3.99, 8.66, 111.12 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.96: HA2 GLY 106 + H GLY 106 OK 96 96 100 100 3.0-3.0 2.9=100 HA ALA 93 - H GLY 106 far 0 92 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 11134 from nnoeabs.peaks (3.65, 6.69, 109.31 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 34 + HE22 GLN 27 OK 100 100 100 100 5.1-5.4 10350/9074=95...(7) HB2 SER 9 - HE22 GLN 27 far 0 100 0 - 9.8-10.6 HB3 SER 9 - HE22 GLN 27 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 11135 from nnoeabs.peaks (3.66, 7.17, 109.31 ppm; 5.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HE21 GLN 27 OK 100 100 100 100 4.3-4.6 8188/8169=91...(7) HD2 PRO 35 - HE21 GLN 27 far 0 65 0 - 7.3-7.6 HB2 SER 9 - HE21 GLN 27 far 0 98 0 - 8.2-9.1 HB3 SER 9 - HE21 GLN 27 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 11137 from nnoeabs.peaks (5.38, 7.82, 106.16 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.93: HG1 THR 37 + H THR 37 OK 93 94 100 99 2.2-3.9 4.7=84, 3.0/6456=83...(8) Violated in 0 structures by 0.00 A. Peak 11187 from nnoeabs.peaks (0.13, 8.89, 126.92 ppm; 5.85 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + H LEU 15 OK 100 100 100 100 3.3-3.8 8887=100, 8128/4.0=93...(10) QD1 LEU 15 + H LEU 15 OK 99 99 100 100 4.2-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 11193 from nnoeabs.peaks (8.88, 8.46, 129.29 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.98: H LEU 15 + H ALA 22 OK 98 98 100 100 2.9-3.3 8887/2.9=83, 8820=77...(8) H ALA 24 - H ALA 22 far 0 59 0 - 7.0-7.3 H SER 105 - H ALA 22 far 0 95 0 - 7.5-8.5 H TRP 80 - H ALA 22 far 0 100 0 - 9.2-10.4 H LYS 13 - H ALA 22 far 0 81 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 11194 from nnoeabs.peaks (1.22, 8.46, 129.29 ppm; 5.96 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 15 + H ALA 22 OK 100 100 100 100 2.3-3.1 8128/2.9=100, 11188=98...(9) HG13 ILE 23 - H ALA 22 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 11195 from nnoeabs.peaks (0.98, 8.46, 129.29 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.97: HB2 LEU 15 + H ALA 22 OK 90 90 100 100 3.6-4.3 ~8128=88, 1.8/11194=84...(7) QG1 VAL 14 + H ALA 22 OK 75 75 100 100 3.7-4.1 8121/594=88, 8949/2.9=87...(6) QG1 VAL 76 - H ALA 22 far 9 61 15 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 11196 from nnoeabs.peaks (0.84, 8.46, 129.29 ppm; 4.99 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 17 + H ALA 22 OK 100 100 100 100 3.2-4.0 11190=91, 8126/2.9=91...(7) QG2 ILE 23 + H ALA 22 OK 57 57 100 99 4.4-4.6 11149/594=64...(9) QD2 LEU 17 - H ALA 22 far 0 100 0 - 5.2-5.9 HG LEU 15 - H ALA 22 far 0 100 0 - 5.3-6.0 QD1 LEU 109 - H ALA 22 far 0 100 0 - 6.2-17.4 QD1 LEU 12 - H ALA 22 far 0 100 0 - 8.5-8.9 QG1 VAL 103 - H ALA 22 far 0 81 0 - 9.6-10.0 QG2 VAL 25 - H ALA 22 far 0 100 0 - 9.6-9.8 QG2 VAL 102 - H ALA 22 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 11202 from nnoeabs.peaks (7.16, 9.17, 129.32 ppm; 5.39 A): 2 out of 2 assignments used, quality = 1.00: HD1 TRP 16 + H TRP 16 OK 98 100 100 98 5.2-5.4 5.4=96, 5.1/11203=46 QD PHE 104 + H TRP 16 OK 90 95 100 95 3.3-4.3 4.5/10733=54...(6) Violated in 0 structures by 0.00 A. Peak 11203 from nnoeabs.peaks (7.68, 9.17, 129.32 ppm; 5.76 A): 1 out of 4 assignments used, quality = 0.96: HE3 TRP 16 + H TRP 16 OK 96 100 100 96 4.0-4.2 6.0=88, 8483/6159=42...(4) HD21 ASN 108 - H TRP 16 far 0 63 0 - 7.8-14.9 HE22 GLN 96 - H TRP 16 far 0 61 0 - 8.3-10.1 QD PHE 79 - H TRP 16 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 11215 from nnoeabs.peaks (8.18, 8.24, 113.07 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: H VAL 29 + H THR 33 OK 93 93 100 100 3.9-3.9 8226/3.0=76...(8) Violated in 0 structures by 0.00 A. Peak 11224 from nnoeabs.peaks (1.30, 8.54, 119.92 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 13 + H VAL 14 OK 100 100 100 100 3.7-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 11225 from nnoeabs.peaks (1.62, 8.54, 119.92 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.94: HB3 LYS 13 + H VAL 14 OK 94 94 100 100 2.6-2.7 4.6=100 HB ILE 11 - H VAL 14 far 0 98 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 11260 from nnoeabs.peaks (7.27, 7.92, 117.56 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.61: QE PHE 104 + HE21 GLN 96 OK 61 61 100 100 4.0-4.9 10958/1.7=92, ~10959=51...(12) H PHE 99 - HE21 GLN 96 far 0 96 0 - 5.9-7.7 QD PHE 99 - HE21 GLN 96 far 0 81 0 - 6.5-8.5 Violated in 1 structures by 0.00 A. Peak 11261 from nnoeabs.peaks (1.59, 9.18, 119.24 ppm; 5.36 A): 1 out of 3 assignments used, quality = 0.88: HG LEU 36 + H GLN 27 OK 88 88 100 100 5.2-5.3 2.1/9142=94, 2.1/9000=92...(9) HB ILE 28 - H GLN 27 far 0 75 0 - 6.9-6.9 HD2 LYS 58 - H GLN 27 far 0 73 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 11262 from nnoeabs.peaks (0.84, 8.47, 124.69 ppm; 5.44 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 6 + H HIS 7 OK 100 100 100 100 2.0-3.9 4.3=100 QG1 VAL 6 + H HIS 7 OK 100 100 100 100 2.4-4.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 11263 from nnoeabs.peaks (7.99, 6.96, 110.41 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HD22 ASN 68 + HE21 GLN 72 OK 100 100 100 100 3.5-3.8 1.7/9784=98, 9785=98...(4) Violated in 0 structures by 0.00 A. Peak 11264 from nnoeabs.peaks (4.38, 7.64, 117.56 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.98: HA VAL 103 + HE22 GLN 96 OK 98 100 100 98 3.3-4.5 10728/1.7=89...(5) HA GLU 101 - HE22 GLN 96 far 0 65 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 9 from cnoeabs.peaks (4.34, 4.34, 52.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 3 + HA ALA 3 OK 100 100 - 100 Peak 10 from cnoeabs.peaks (1.39, 4.34, 52.22 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 3 + HA ALA 3 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 64 - HA ALA 3 far 0 99 0 - 8.3-20.0 Violated in 0 structures by 0.00 A. Peak 13 from cnoeabs.peaks (4.34, 1.39, 18.93 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 3 + QB ALA 3 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 5 - QB ALA 3 far 0 100 0 - 4.4-7.0 HA LYS 31 - QB ALA 3 far 0 79 0 - 8.2-21.3 Violated in 0 structures by 0.00 A. Peak 14 from cnoeabs.peaks (1.39, 1.39, 18.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 3 + QB ALA 3 OK 100 100 - 100 Peak 32 from cnoeabs.peaks (4.33, 4.33, 61.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 5 + HA THR 5 OK 100 100 - 100 Peak 33 from cnoeabs.peaks (4.19, 4.33, 61.50 ppm; 2.97 A increased from 2.50 A): 1 out of 2 assignments used, quality = 0.99: * HB THR 5 + HA THR 5 OK 99 100 100 99 2.7-3.0 3.0=95, 2.1/34=69...(6) HA ALA 62 - HA THR 5 far 0 100 0 - 7.8-14.6 Violated in 3 structures by 0.00 A. Peak 34 from cnoeabs.peaks (1.13, 4.33, 61.50 ppm; 2.62 A): 1 out of 1 assignment used, quality = 0.93: * QG2 THR 5 + HA THR 5 OK 93 100 100 93 2.0-2.2 42=78, 2.1/33=48...(7) Violated in 0 structures by 0.00 A. Peak 35 from cnoeabs.peaks (8.14, 4.33, 61.50 ppm; 2.91 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 6 + HA THR 5 OK 100 100 100 100 2.1-2.4 6027=100, 4.1/34=32...(7) Violated in 0 structures by 0.00 A. Peak 37 from cnoeabs.peaks (4.33, 4.19, 69.34 ppm; 3.09 A increased from 2.60 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 5 + HB THR 5 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 3 - HB THR 5 far 0 100 0 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 38 from cnoeabs.peaks (4.19, 4.19, 69.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 5 + HB THR 5 OK 100 100 - 100 Peak 39 from cnoeabs.peaks (1.13, 4.19, 69.34 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 5 + HB THR 5 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 40 from cnoeabs.peaks (8.14, 4.19, 69.34 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: * H VAL 6 + HB THR 5 OK 99 100 100 99 2.5-3.9 6028=85, 6027/33=81...(5) Violated in 0 structures by 0.00 A. Peak 42 from cnoeabs.peaks (4.33, 1.13, 21.22 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 5 + QG2 THR 5 OK 100 100 100 100 2.0-2.2 34=100, 33/2.1=56...(7) HA ALA 3 - QG2 THR 5 far 0 100 0 - 5.2-8.3 Violated in 0 structures by 0.00 A. Peak 43 from cnoeabs.peaks (4.19, 1.13, 21.22 ppm; 2.55 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 5 + QG2 THR 5 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 62 - QG2 THR 5 far 0 100 0 - 6.5-11.9 HA HIS 59 - QG2 THR 5 far 0 92 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 44 from cnoeabs.peaks (1.13, 1.13, 21.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 5 + QG2 THR 5 OK 100 100 - 100 Peak 45 from cnoeabs.peaks (8.14, 1.13, 21.22 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 6 + QG2 THR 5 OK 100 100 100 100 2.1-3.2 4.1=100 H PHE 10 - QG2 THR 5 far 0 73 0 - 7.6-13.3 Violated in 0 structures by 0.00 A. Peak 46 from cnoeabs.peaks (8.14, 4.10, 61.82 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 6 + HA VAL 6 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 47 from cnoeabs.peaks (4.10, 4.10, 61.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 6 + HA VAL 6 OK 100 100 - 100 Peak 48 from cnoeabs.peaks (1.99, 4.10, 61.82 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 6 + HA VAL 6 OK 100 100 100 100 2.4-2.5 53=94, 2.1/49=70...(13) Violated in 0 structures by 0.00 A. Peak 49 from cnoeabs.peaks (0.84, 4.10, 61.82 ppm; 2.49 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 6 + HA VAL 6 OK 95 100 100 95 2.2-2.4 65=67, 2.1/48=44...(17) ! QG1 VAL 6 - HA VAL 6 far 0 100 0 - 3.2-3.2 Violated in 0 structures by 0.00 A. Peak 50 from cnoeabs.peaks (0.84, 4.10, 61.82 ppm; 2.49 A): 1 out of 2 assignments used, quality = 0.95: * QG2 VAL 6 + HA VAL 6 OK 95 100 100 95 2.2-2.4 65=67, 2.1/48=44...(17) QG1 VAL 6 - HA VAL 6 far 0 100 0 - 3.2-3.2 Violated in 0 structures by 0.00 A. Peak 51 from cnoeabs.peaks (8.47, 4.10, 61.82 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HA VAL 6 OK 100 100 100 100 2.2-3.4 3.6=100 H SER 9 - HA VAL 6 far 0 71 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 52 from cnoeabs.peaks (8.14, 1.99, 32.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 6 + HB VAL 6 OK 100 100 100 100 2.5-3.2 6031=100, 6032/2.1=79...(9) H PHE 10 - HB VAL 6 far 0 73 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 53 from cnoeabs.peaks (4.10, 1.99, 32.66 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 6 + HB VAL 6 OK 100 100 100 100 2.4-2.5 48=100, 49/2.1=72...(13) HB THR 8 - HB VAL 6 far 0 95 0 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 54 from cnoeabs.peaks (1.99, 1.99, 32.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 6 + HB VAL 6 OK 100 100 - 100 Peak 55 from cnoeabs.peaks (0.84, 1.99, 32.66 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 56 from cnoeabs.peaks (0.84, 1.99, 32.66 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 6 + HB VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 57 from cnoeabs.peaks (8.47, 1.99, 32.66 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB VAL 6 OK 100 100 100 100 4.0-4.2 4.5=100 H SER 9 - HB VAL 6 far 0 71 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 58 from cnoeabs.peaks (8.14, 0.84, 20.69 ppm; 3.79 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 6 + QG1 VAL 6 OK 100 100 100 100 1.9-2.2 6032=100, 6031/2.1=82...(12) H VAL 6 + QG2 VAL 6 OK 65 100 65 100 3.8-4.0 6032/2.1=87, 4.0=85...(7) H PHE 10 - QG1 VAL 6 far 0 73 0 - 6.0-10.1 H PHE 10 - QG2 VAL 6 far 0 72 0 - 6.8-9.4 H LEU 109 - QG1 VAL 103 far 0 74 0 - 7.8-14.1 H HIS 111 - QG1 VAL 103 far 0 79 0 - 8.7-18.9 Violated in 0 structures by 0.00 A. Peak 59 from cnoeabs.peaks (4.10, 0.84, 20.69 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: HA VAL 6 + QG2 VAL 6 OK 100 100 100 100 2.2-2.4 49=100, 48/2.1=56...(17) HB THR 8 - QG2 VAL 6 poor 13 94 30 47 2.4-4.8 2.1/8690=31, 8688=12...(4) HB THR 8 - QG1 VAL 6 far 5 95 5 - 2.4-4.9 ! HA VAL 6 - QG1 VAL 6 far 0 100 0 - 3.2-3.2 HA GLU 110 - QG1 VAL 103 far 0 58 0 - 8.4-17.8 HA LYS 58 - QG2 VAL 6 far 0 99 0 - 8.6-13.0 HA LYS 58 - QG1 VAL 6 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 60 from cnoeabs.peaks (1.99, 0.84, 20.69 ppm; 2.52 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 6 + QG1 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 6 + QG2 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 27 - QG2 VAL 6 far 0 92 0 - 6.1-7.5 HB2 GLN 27 - QG1 VAL 6 far 0 93 0 - 6.2-8.5 HB2 LYS 31 - QG2 VAL 6 far 0 96 0 - 7.0-12.1 HB3 GLN 27 - QG2 VAL 6 far 0 95 0 - 7.3-8.9 HB3 GLN 27 - QG1 VAL 6 far 0 96 0 - 7.3-9.7 HB3 PRO 100 - QG1 VAL 103 far 0 80 0 - 8.9-9.4 HB2 LYS 31 - QG1 VAL 6 far 0 96 0 - 9.0-13.4 HB2 GLN 72 - QG1 VAL 103 far 0 80 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 61 from cnoeabs.peaks (0.84, 0.84, 20.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG2 VAL 6 + QG2 VAL 6 OK 99 99 - 100 QG1 VAL 103 + QG1 VAL 103 OK 58 58 - 100 Peak 62 from cnoeabs.peaks (0.84, 0.84, 20.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 50 50 - 100 Reference assignment not found: QG2 VAL 6 - QG1 VAL 6 Peak 63 from cnoeabs.peaks (8.47, 0.84, 20.69 ppm; 4.39 A): 2 out of 5 assignments used, quality = 1.00: * H HIS 7 + QG1 VAL 6 OK 100 100 100 100 2.4-4.0 4.3=100 H HIS 7 + QG2 VAL 6 OK 100 100 100 100 2.0-3.9 4.3=100 H SER 9 - QG1 VAL 6 far 4 71 5 - 4.5-7.1 H SER 9 - QG2 VAL 6 far 0 70 0 - 4.9-5.8 H ALA 22 - QG1 VAL 103 far 0 73 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 64 from cnoeabs.peaks (8.14, 0.84, 20.73 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: H VAL 6 + QG1 VAL 6 OK 100 100 100 100 1.9-2.2 6033=100, 6031/2.1=79...(12) * H VAL 6 + QG2 VAL 6 OK 60 100 60 100 3.8-4.0 6032/2.1=84, 6031/2.1=79...(7) H PHE 10 - QG1 VAL 6 far 0 72 0 - 6.0-10.1 H PHE 10 - QG2 VAL 6 far 0 73 0 - 6.8-9.4 H LEU 109 - QG1 VAL 103 far 0 64 0 - 7.8-14.1 H HIS 111 - QG1 VAL 103 far 0 69 0 - 8.7-18.9 Violated in 0 structures by 0.00 A. Peak 65 from cnoeabs.peaks (4.10, 0.84, 20.73 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: * HA VAL 6 + QG2 VAL 6 OK 100 100 100 100 2.2-2.4 50=100, 48/2.1=54...(17) HB THR 8 - QG2 VAL 6 poor 13 95 30 44 2.4-4.8 2.1/8690=30, 8688=11...(4) HB THR 8 - QG1 VAL 6 far 5 94 5 - 2.4-4.9 HA VAL 6 - QG1 VAL 6 far 0 100 0 - 3.2-3.2 HA GLU 110 - QG1 VAL 103 far 0 50 0 - 8.4-17.8 HA LYS 58 - QG2 VAL 6 far 0 99 0 - 8.6-13.0 HA LYS 58 - QG1 VAL 6 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 66 from cnoeabs.peaks (1.99, 0.84, 20.73 ppm; 2.46 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 6 + QG2 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 6 + QG1 VAL 6 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 27 - QG2 VAL 6 far 0 93 0 - 6.1-7.5 HB2 GLN 27 - QG1 VAL 6 far 0 92 0 - 6.2-8.5 HB2 LYS 31 - QG2 VAL 6 far 0 96 0 - 7.0-12.1 HB3 GLN 27 - QG2 VAL 6 far 0 96 0 - 7.3-8.9 HB3 GLN 27 - QG1 VAL 6 far 0 95 0 - 7.3-9.7 HB3 PRO 100 - QG1 VAL 103 far 0 70 0 - 8.9-9.4 HB2 LYS 31 - QG1 VAL 6 far 0 96 0 - 9.0-13.4 HB2 GLN 72 - QG1 VAL 103 far 0 70 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 67 from cnoeabs.peaks (0.84, 0.84, 20.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 50 50 - 100 Reference assignment not found: QG1 VAL 6 - QG2 VAL 6 Peak 68 from cnoeabs.peaks (0.84, 0.84, 20.73 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 6 + QG2 VAL 6 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 99 99 - 100 QG1 VAL 103 + QG1 VAL 103 OK 43 43 - 100 Peak 69 from cnoeabs.peaks (8.47, 0.84, 20.73 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * H HIS 7 + QG2 VAL 6 OK 99 100 100 99 2.0-3.9 4.3=99 H HIS 7 + QG1 VAL 6 OK 99 100 100 99 2.4-4.0 4.3=99 H SER 9 - QG1 VAL 6 far 0 70 0 - 4.5-7.1 H SER 9 - QG2 VAL 6 far 0 71 0 - 4.9-5.8 H ALA 22 - QG1 VAL 103 far 0 63 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 71 from cnoeabs.peaks (4.68, 4.68, 56.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA HIS 7 + HA HIS 7 OK 100 100 - 100 HA TRP 16 + HA TRP 16 OK 55 55 - 100 Peak 72 from cnoeabs.peaks (3.10, 4.68, 56.25 ppm; 2.99 A increased from 2.82 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 7 + HA HIS 7 OK 99 100 100 99 2.4-3.0 3.0=98, 4.6/8675=24...(5) HB2 TRP 16 + HA TRP 16 OK 48 49 100 97 3.0-3.0 3.0=97 Violated in 0 structures by 0.00 A. Peak 73 from cnoeabs.peaks (3.04, 4.68, 56.25 ppm; 3.18 A increased from 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 7 + HA HIS 7 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 99 - HA TRP 16 far 0 61 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 77 from cnoeabs.peaks (8.47, 3.10, 30.75 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB2 HIS 7 OK 100 100 100 100 2.5-4.0 4.0=100 H SER 9 - HB2 HIS 7 lone 0 71 55 1 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 78 from cnoeabs.peaks (4.68, 3.10, 30.75 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 7 + HB2 HIS 7 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 79 from cnoeabs.peaks (3.10, 3.10, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HB2 HIS 7 OK 100 100 - 100 Peak 80 from cnoeabs.peaks (3.04, 3.10, 30.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HB2 HIS 7 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 83 from cnoeabs.peaks (8.07, 3.10, 30.75 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + HB2 HIS 7 OK 100 100 100 100 3.8-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 84 from cnoeabs.peaks (8.47, 3.04, 30.75 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 7 + HB3 HIS 7 OK 100 100 100 100 2.4-3.7 4.0=100 H SER 9 - HB3 HIS 7 far 7 71 10 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 85 from cnoeabs.peaks (4.68, 3.04, 30.75 ppm; 3.24 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 7 + HB3 HIS 7 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 86 from cnoeabs.peaks (3.10, 3.04, 30.75 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HB3 HIS 7 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 87 from cnoeabs.peaks (3.04, 3.04, 30.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HB3 HIS 7 OK 100 100 - 100 Peak 88 from cnoeabs.peaks (6.96, 3.04, 30.75 ppm; 4.02 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HB3 HIS 7 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 91 from cnoeabs.peaks (8.07, 4.59, 61.25 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + HA THR 8 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 92 from cnoeabs.peaks (4.59, 4.59, 61.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 8 + HA THR 8 OK 100 100 - 100 Peak 93 from cnoeabs.peaks (4.08, 4.59, 61.25 ppm; 3.18 A increased from 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 8 + HA THR 8 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 6 - HA THR 8 far 0 95 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 94 from cnoeabs.peaks (1.08, 4.59, 61.25 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.96: * QG2 THR 8 + HA THR 8 OK 96 100 100 96 2.3-2.3 102=88, 6062/6060=33...(7) HG12 ILE 11 - HA THR 8 far 0 65 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 95 from cnoeabs.peaks (8.51, 4.59, 61.25 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * H SER 9 + HA THR 8 OK 100 100 100 100 2.2-2.3 6060=100, 6062/94=37...(4) H HIS 7 - HA THR 8 far 0 73 0 - 4.4-5.2 H ILE 28 - HA THR 8 far 0 98 0 - 4.6-4.8 Violated in 0 structures by 0.00 A. Peak 96 from cnoeabs.peaks (8.07, 4.08, 69.80 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.98: * H THR 8 + HB THR 8 OK 98 100 100 98 2.7-3.1 6055=93, ~94=37, ~102=37...(5) Violated in 0 structures by 0.00 A. Peak 97 from cnoeabs.peaks (4.59, 4.08, 69.80 ppm; 3.10 A increased from 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 8 + HB THR 8 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 98 from cnoeabs.peaks (4.08, 4.08, 69.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 8 + HB THR 8 OK 100 100 - 100 Peak 99 from cnoeabs.peaks (1.08, 4.08, 69.80 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 8 + HB THR 8 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 11 - HB THR 8 far 0 65 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 100 from cnoeabs.peaks (8.51, 4.08, 69.80 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 1.00: * H SER 9 + HB THR 8 OK 100 100 100 100 4.3-4.4 4.2=100 H HIS 7 - HB THR 8 far 0 73 0 - 4.6-6.4 H ILE 28 - HB THR 8 far 0 98 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 101 from cnoeabs.peaks (8.07, 1.08, 21.11 ppm; 4.06 A increased from 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H THR 8 + QG2 THR 8 OK 100 100 100 100 3.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 102 from cnoeabs.peaks (4.59, 1.08, 21.11 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 8 + QG2 THR 8 OK 100 100 100 100 2.3-2.3 94=100, 6060/6062=37...(7) HA ILE 11 - QG2 THR 8 far 0 87 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 103 from cnoeabs.peaks (4.08, 1.08, 21.11 ppm; 2.58 A): 1 out of 3 assignments used, quality = 1.00: * HB THR 8 + QG2 THR 8 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 6 - QG2 THR 8 far 0 95 0 - 6.4-7.1 HA LYS 58 - QG2 THR 8 far 0 85 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 104 from cnoeabs.peaks (1.08, 1.08, 21.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 8 + QG2 THR 8 OK 100 100 - 100 Peak 105 from cnoeabs.peaks (8.51, 1.08, 21.11 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.96: H ILE 28 + QG2 THR 8 OK 94 98 100 96 3.1-3.3 6352/8031=41...(11) * H SER 9 + QG2 THR 8 OK 34 100 35 96 3.3-3.5 6062=77, 6060/94=63...(6) H HIS 7 - QG2 THR 8 far 0 73 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 106 from cnoeabs.peaks (8.51, 4.47, 57.99 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * H SER 9 + HA SER 9 OK 100 100 100 100 2.8-2.9 2.9=100 H ILE 28 - HA SER 9 far 0 98 0 - 4.5-4.6 H HIS 7 - HA SER 9 far 0 73 0 - 6.3-8.2 H HIS 7 - HA SER 4 far 0 60 0 - 7.1-9.5 H VAL 14 - HA VAL 21 far 0 36 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 107 from cnoeabs.peaks (4.47, 4.47, 57.99 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA SER 9 + HA SER 9 OK 100 100 - 100 HA SER 107 + HA SER 107 OK 95 95 - 100 HA SER 4 + HA SER 4 OK 75 75 - 100 HA VAL 21 + HA VAL 21 OK 54 54 - 100 Peak 108 from cnoeabs.peaks (3.65, 4.47, 57.99 ppm; 3.09 A increased from 2.74 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 9 + HA SER 9 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 SER 9 + HA SER 9 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 109 from cnoeabs.peaks (3.65, 4.47, 57.99 ppm; 3.09 A increased from 2.74 A): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 9 + HA SER 9 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 9 + HA SER 9 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 110 from cnoeabs.peaks (8.17, 4.47, 57.99 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * H PHE 10 + HA SER 9 OK 100 100 100 100 2.6-2.6 6069=100, 6075/8697=29...(10) H HIS 111 - HA SER 107 far 0 55 0 - 5.2-13.6 H VAL 6 - HA SER 4 far 0 60 0 - 5.8-6.7 H VAL 6 - HA SER 9 far 0 73 0 - 6.9-11.1 H VAL 29 - HA SER 9 far 0 91 0 - 7.9-7.9 HE3 TRP 42 - HA VAL 21 far 0 65 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 111 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.53 A increased from 3.33 A): 3 out of 6 assignments used, quality = 1.00: H SER 9 + HB3 SER 9 OK 92 100 100 92 2.2-3.5 4.0=69, 6060/8684=41...(7) * H SER 9 + HB2 SER 9 OK 91 100 100 91 2.6-3.5 4.0=69, 6065/1.8=36...(6) H ILE 28 + HB2 SER 9 OK 48 98 50 97 3.5-4.3 9049=41, 6359/8036=39...(14) H ILE 28 - HB3 SER 9 far 0 98 0 - 4.0-5.2 H HIS 7 - HB3 SER 9 far 0 73 0 - 6.6-9.4 H HIS 7 - HB2 SER 9 far 0 73 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 112 from cnoeabs.peaks (4.47, 3.65, 64.29 ppm; 3.10 A increased from 2.75 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 9 + HB2 SER 9 OK 100 100 100 100 2.7-3.0 3.0=100 HA SER 9 + HB3 SER 9 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 32 - HB3 SER 9 far 0 94 0 - 9.3-11.2 HA2 GLY 32 - HB2 SER 9 far 0 94 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 113 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 Peak 114 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Reference assignment not found: HB3 SER 9 - HB2 SER 9 Peak 115 from cnoeabs.peaks (8.17, 3.65, 64.29 ppm; 3.22 A): 2 out of 6 assignments used, quality = 0.99: * H PHE 10 + HB2 SER 9 OK 97 100 100 97 2.1-3.1 6070=63, 6069/3.0=57...(11) H PHE 10 + HB3 SER 9 OK 57 100 60 95 2.4-3.6 6069/3.0=57, 6070/1.8=47...(10) H VAL 29 - HB3 SER 9 far 0 91 0 - 6.1-7.9 H VAL 29 - HB2 SER 9 far 0 91 0 - 6.2-7.3 H VAL 6 - HB3 SER 9 far 0 73 0 - 8.2-12.4 H VAL 6 - HB2 SER 9 far 0 73 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 116 from cnoeabs.peaks (8.51, 3.65, 64.29 ppm; 3.67 A increased from 3.26 A): 3 out of 6 assignments used, quality = 1.00: * H SER 9 + HB3 SER 9 OK 95 100 100 95 2.2-3.5 4.0=78, 6060/8684=44...(7) H SER 9 + HB2 SER 9 OK 94 100 100 94 2.6-3.5 4.0=78, 6065/1.8=38...(6) H ILE 28 + HB2 SER 9 OK 58 98 60 98 3.5-4.3 9049=46, 6359/8036=42...(14) H ILE 28 - HB3 SER 9 far 0 98 0 - 4.0-5.2 H HIS 7 - HB3 SER 9 far 0 73 0 - 6.6-9.4 H HIS 7 - HB2 SER 9 far 0 73 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 117 from cnoeabs.peaks (4.47, 3.65, 64.29 ppm; 3.08 A increased from 2.74 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 9 + HB3 SER 9 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 9 + HB2 SER 9 OK 100 100 100 100 2.7-3.0 3.0=100 HA2 GLY 32 - HB3 SER 9 far 0 94 0 - 9.3-11.2 HA2 GLY 32 - HB2 SER 9 far 0 94 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 118 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Reference assignment not found: HB2 SER 9 - HB3 SER 9 Peak 119 from cnoeabs.peaks (3.65, 3.65, 64.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 9 + HB3 SER 9 OK 100 100 - 100 HB2 SER 9 + HB2 SER 9 OK 100 100 - 100 Peak 120 from cnoeabs.peaks (8.17, 3.65, 64.29 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.99: H PHE 10 + HB2 SER 9 OK 97 100 100 97 2.1-3.1 6071=63, 6069/3.0=57...(11) * H PHE 10 + HB3 SER 9 OK 57 100 60 95 2.4-3.6 6069/3.0=57, 6070/1.8=47...(10) H VAL 29 - HB3 SER 9 far 0 91 0 - 6.1-7.9 H VAL 29 - HB2 SER 9 far 0 91 0 - 6.2-7.3 H VAL 6 - HB3 SER 9 far 0 73 0 - 8.2-12.4 H VAL 6 - HB2 SER 9 far 0 73 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 121 from cnoeabs.peaks (8.17, 5.32, 56.62 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 10 + HA PHE 10 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 29 - HA PHE 10 far 0 91 0 - 6.9-7.0 H LEU 70 - HA PHE 10 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 122 from cnoeabs.peaks (5.32, 5.32, 56.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 10 + HA PHE 10 OK 100 100 - 100 Peak 123 from cnoeabs.peaks (2.82, 5.32, 56.62 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 10 + HA PHE 10 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 124 from cnoeabs.peaks (2.66, 5.32, 56.62 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + HA PHE 10 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 ASP 65 - HA PHE 10 far 0 100 0 - 7.8-8.3 HG3 GLN 72 - HA PHE 10 far 0 84 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 125 from cnoeabs.peaks (7.04, 5.32, 56.62 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 10 + HA PHE 10 OK 100 100 100 100 2.9-3.1 3.7=100 HD21 ASN 68 - HA PHE 10 far 0 99 0 - 7.2-7.9 HE22 GLN 72 - HA PHE 10 far 0 96 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 128 from cnoeabs.peaks (8.97, 5.32, 56.62 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 11 + HA PHE 10 OK 100 100 100 100 2.3-2.4 6081=100, 6083/3.0=38...(18) H ASP 26 - HA PHE 10 far 0 73 0 - 4.8-5.0 H GLY 30 - HA PHE 10 far 0 75 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 129 from cnoeabs.peaks (8.17, 2.82, 41.66 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: * H PHE 10 + HB2 PHE 10 OK 100 100 100 100 2.7-2.8 4.0=100 H LEU 70 - HE3 LYS 52 far 0 91 0 - 7.1-9.4 H LEU 70 - HB2 PHE 10 far 0 100 0 - 7.2-7.6 HE3 TRP 42 - HE3 LYS 84 far 0 75 0 - 8.9-12.3 H VAL 29 - HB2 PHE 10 far 0 91 0 - 9.7-9.9 H PHE 79 - HE3 LYS 84 far 0 72 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 130 from cnoeabs.peaks (5.32, 2.82, 41.66 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + HB2 PHE 10 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 26 - HB2 PHE 10 far 0 100 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 131 from cnoeabs.peaks (2.82, 2.82, 41.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 10 + HB2 PHE 10 OK 100 100 - 100 HE3 LYS 52 + HE3 LYS 52 OK 83 83 - 100 HE3 LYS 84 + HE3 LYS 84 OK 63 63 - 100 Peak 132 from cnoeabs.peaks (2.66, 2.82, 41.66 ppm; 2.70 A): 2 out of 7 assignments used, quality = 1.00: * HB3 PHE 10 + HB2 PHE 10 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 + HE3 LYS 84 OK 44 44 100 100 1.8-1.8 1.8=100 HB3 ASP 65 - HB2 PHE 10 far 0 100 0 - 5.7-6.1 HB3 GLN 81 - HE3 LYS 84 far 0 53 0 - 6.2-8.9 HG3 GLN 72 - HB2 PHE 10 far 0 84 0 - 7.5-8.0 HB2 ASN 87 - HE3 LYS 84 far 0 50 0 - 8.1-11.5 HB2 ASP 82 - HE3 LYS 84 far 0 67 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 133 from cnoeabs.peaks (7.04, 2.82, 41.66 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 10 + HB2 PHE 10 OK 100 100 100 100 2.4-2.5 2.5=100 HH2 TRP 48 - HE3 LYS 52 poor 19 63 30 - 2.6-4.3 HE21 GLN 81 - HE3 LYS 84 far 0 66 0 - 4.5-9.7 HD21 ASN 68 - HB2 PHE 10 far 0 99 0 - 4.7-5.5 HE22 GLN 72 - HB2 PHE 10 far 0 96 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 136 from cnoeabs.peaks (8.97, 2.82, 41.66 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 11 + HB2 PHE 10 OK 100 100 100 100 3.7-3.8 6082=100, 6083/1.8=88...(8) H ASP 26 - HB2 PHE 10 far 0 73 0 - 6.3-6.5 H ASN 71 - HE3 LYS 52 far 0 68 0 - 7.4-10.2 H ASN 71 - HB2 PHE 10 far 0 81 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 137 from cnoeabs.peaks (8.17, 2.66, 41.66 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: * H PHE 10 + HB3 PHE 10 OK 100 100 100 100 3.8-3.9 6074=100, 6073/1.8=88...(6) H PHE 10 - HB3 ASP 65 far 0 73 0 - 7.0-7.6 H LEU 70 - HB3 PHE 10 far 0 100 0 - 7.4-7.7 H VAL 6 - HB3 ASP 65 far 0 46 0 - 7.6-14.0 H LEU 70 - HB3 ASP 65 far 0 73 0 - 7.8-8.0 H VAL 29 - HB3 PHE 10 far 0 91 0 - 9.3-9.5 HE3 TRP 42 - HE2 LYS 84 far 0 54 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 138 from cnoeabs.peaks (5.32, 2.66, 41.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 10 + HB3 PHE 10 OK 100 100 100 100 2.5-2.5 3.0=100 HA ASP 26 - HB3 PHE 10 far 0 100 0 - 6.1-6.3 HA PHE 10 - HB3 ASP 65 far 0 73 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 139 from cnoeabs.peaks (2.82, 2.66, 41.66 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 10 + HB3 PHE 10 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 84 + HE2 LYS 84 OK 44 44 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HB3 ASP 65 far 0 54 0 - 5.3-7.2 HB2 PHE 10 - HB3 ASP 65 far 0 73 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 140 from cnoeabs.peaks (2.66, 2.66, 41.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + HB3 PHE 10 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 71 71 - 100 HE2 LYS 84 + HE2 LYS 84 OK 30 30 - 100 Peak 141 from cnoeabs.peaks (7.04, 2.66, 41.66 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 10 + HB3 PHE 10 OK 100 100 100 100 2.3-2.4 2.5=100 QD PHE 10 - HB3 ASP 65 far 0 72 0 - 4.1-4.9 HE21 GLN 81 - HE2 LYS 84 far 0 47 0 - 5.2-10.3 HD21 ASN 68 - HB3 PHE 10 far 0 99 0 - 5.7-6.6 HE22 GLN 72 - HB3 PHE 10 far 0 96 0 - 7.8-8.4 HD21 ASN 68 - HB3 ASP 65 far 0 70 0 - 8.2-8.3 H LYS 58 - HB3 ASP 65 far 0 42 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 144 from cnoeabs.peaks (8.97, 2.66, 41.66 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 11 + HB3 PHE 10 OK 100 100 100 100 2.5-2.6 6083=100, 6081/3.0=83...(9) H ASP 26 - HB3 PHE 10 far 0 73 0 - 4.7-4.9 H ILE 11 - HB3 ASP 65 far 0 73 0 - 9.1-9.5 H ASN 71 - HB3 PHE 10 far 0 81 0 - 9.3-9.7 H ASN 71 - HB3 ASP 65 far 0 51 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 145 from cnoeabs.peaks (8.97, 4.57, 58.90 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 11 + HA ILE 11 OK 100 100 100 100 2.9-2.9 3.0=100 H ASP 26 - HA ILE 11 far 0 73 0 - 4.7-4.7 Violated in 0 structures by 0.00 A. Peak 146 from cnoeabs.peaks (4.57, 4.57, 58.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 11 + HA ILE 11 OK 100 100 - 100 Peak 147 from cnoeabs.peaks (1.63, 4.57, 58.90 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + HA ILE 11 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 28 - HA ILE 11 far 0 99 0 - 7.1-7.3 HB3 LYS 13 - HA ILE 11 far 0 75 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 148 from cnoeabs.peaks (0.85, 4.57, 58.90 ppm; 3.12 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 11 + HA ILE 11 OK 100 100 100 100 2.0-2.1 162=100, 6098/6096=56...(22) QD1 LEU 12 - HA ILE 11 far 0 100 0 - 5.5-5.7 QG2 VAL 25 - HA ILE 11 far 0 100 0 - 5.5-5.8 QG2 VAL 102 - HA ILE 11 far 0 98 0 - 6.2-6.6 QG1 VAL 103 - HA ILE 11 far 0 92 0 - 6.8-7.3 QD1 LEU 51 - HA ILE 11 far 0 100 0 - 7.8-8.0 QG1 VAL 6 - HA ILE 11 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 149 from cnoeabs.peaks (1.05, 4.57, 58.90 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + HA ILE 11 OK 100 100 100 100 2.8-2.8 3.8=100 QG2 THR 33 - HA ILE 11 far 0 75 0 - 6.1-6.2 QG2 THR 8 - HA ILE 11 far 0 65 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 150 from cnoeabs.peaks (1.42, 4.57, 58.90 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HA ILE 11 OK 100 100 100 100 3.4-3.4 3.8=100 HB2 LEU 36 - HA ILE 11 far 0 65 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 151 from cnoeabs.peaks (0.77, 4.57, 58.90 ppm; 4.11 A increased from 3.65 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 11 + HA ILE 11 OK 100 100 100 100 3.9-3.9 186=100, 188/162=89...(17) QG2 VAL 69 - HA ILE 11 far 0 98 0 - 6.3-6.5 QD2 LEU 36 - HA ILE 11 far 0 87 0 - 6.7-7.0 QG2 ILE 28 - HA ILE 11 far 0 96 0 - 6.7-7.0 QD1 ILE 23 - HA ILE 11 far 0 98 0 - 9.6-9.9 QG2 ILE 23 - HA ILE 11 far 0 63 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 152 from cnoeabs.peaks (9.16, 4.57, 58.90 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HA ILE 11 OK 100 100 100 100 2.4-2.4 6096=100, 6098/162=42...(9) H GLN 27 - HA ILE 11 far 0 95 0 - 7.7-7.7 Violated in 0 structures by 0.00 A. Peak 153 from cnoeabs.peaks (8.97, 1.63, 42.55 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 11 + HB ILE 11 OK 99 100 100 99 3.1-3.1 6088=85, 6090/2.9=45...(13) H ASP 26 + HB ILE 11 OK 54 73 100 74 3.0-3.2 4.0/8049=34, 8984=29...(7) Violated in 0 structures by 0.00 A. Peak 154 from cnoeabs.peaks (4.57, 1.63, 42.55 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 11 + HB ILE 11 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 155 from cnoeabs.peaks (1.63, 1.63, 42.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 11 + HB ILE 11 OK 100 100 - 100 Peak 156 from cnoeabs.peaks (0.85, 1.63, 42.55 ppm; 2.68 A): 1 out of 6 assignments used, quality = 1.00: * QG2 ILE 11 + HB ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 103 - HB ILE 11 far 0 92 0 - 5.3-5.9 QG2 VAL 25 - HB ILE 11 far 0 100 0 - 5.6-5.9 QD1 LEU 12 - HB ILE 11 far 0 100 0 - 6.1-6.4 QG2 VAL 102 - HB ILE 11 far 0 98 0 - 7.3-7.8 QD1 LEU 51 - HB ILE 11 far 0 100 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 157 from cnoeabs.peaks (1.05, 1.63, 42.55 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + HB ILE 11 OK 100 100 100 100 3.0-3.0 2.9=100 QG2 THR 33 - HB ILE 11 far 0 75 0 - 4.5-4.6 QG2 THR 8 - HB ILE 11 far 0 65 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 158 from cnoeabs.peaks (1.42, 1.63, 42.55 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HB ILE 11 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 LEU 36 - HB ILE 11 far 0 65 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 159 from cnoeabs.peaks (0.77, 1.63, 42.55 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 11 + HB ILE 11 OK 100 100 100 100 2.4-2.4 187=100, 188/2.1=78...(18) QG2 ILE 28 - HB ILE 11 far 0 96 0 - 6.3-6.4 QD2 LEU 36 - HB ILE 11 far 0 87 0 - 6.6-6.8 QG2 VAL 69 - HB ILE 11 far 0 98 0 - 7.7-7.9 QG2 ILE 23 - HB ILE 11 far 0 63 0 - 9.7-10.0 QD1 ILE 23 - HB ILE 11 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 160 from cnoeabs.peaks (9.16, 1.63, 42.55 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HB ILE 11 OK 100 100 100 100 3.2-3.3 6097=85, 6098/2.1=75...(7) H GLN 27 - HB ILE 11 far 0 95 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 161 from cnoeabs.peaks (8.97, 0.85, 17.61 ppm; 4.19 A increased from 3.35 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 11 + QG2 ILE 11 OK 100 100 100 100 4.0-4.0 4.0=100 H ASP 26 - QG2 ILE 11 far 0 73 0 - 4.4-4.6 Violated in 0 structures by 0.00 A. Peak 162 from cnoeabs.peaks (4.57, 0.85, 17.61 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.0-2.1 148=89, 6096/6098=52...(22) HA ASP 65 - QG2 ILE 11 far 0 88 0 - 9.1-9.5 HA THR 8 - QG2 ILE 11 far 0 87 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 163 from cnoeabs.peaks (1.63, 0.85, 17.61 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 13 - QG2 ILE 11 far 0 75 0 - 5.8-6.2 HB ILE 28 - QG2 ILE 11 far 0 99 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 164 from cnoeabs.peaks (0.85, 0.85, 17.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 11 + QG2 ILE 11 OK 100 100 - 100 Peak 165 from cnoeabs.peaks (1.05, 0.85, 17.61 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.4-2.4 172=81, 2.1/188=66...(17) QG2 THR 33 - QG2 ILE 11 far 0 75 0 - 4.3-4.4 QG2 THR 8 - QG2 ILE 11 far 0 65 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 166 from cnoeabs.peaks (1.42, 0.85, 17.61 ppm; 3.30 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + QG2 ILE 11 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 36 - QG2 ILE 11 far 0 65 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 167 from cnoeabs.peaks (0.77, 0.85, 17.61 ppm; 2.50 A): 1 out of 8 assignments used, quality = 1.00: * QD1 ILE 11 + QG2 ILE 11 OK 100 100 100 100 2.0-2.1 188=100, 2.1/165=49...(18) QG2 ILE 28 - QG2 ILE 11 far 0 96 0 - 5.4-5.5 QG2 VAL 69 - QG2 ILE 11 far 0 98 0 - 6.9-7.1 QD2 LEU 36 - QG2 ILE 11 far 0 87 0 - 6.9-7.1 QG2 ILE 23 - QG2 ILE 11 far 0 63 0 - 8.2-8.5 QD2 LEU 109 - QG2 ILE 11 far 0 98 0 - 8.3-19.6 QD1 ILE 23 - QG2 ILE 11 far 0 98 0 - 8.6-8.9 QG1 VAL 29 - QG2 ILE 11 far 0 97 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 168 from cnoeabs.peaks (9.16, 0.85, 17.61 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + QG2 ILE 11 OK 100 100 100 100 1.9-1.9 6098=100, 160/2.1=60...(9) H GLN 27 - QG2 ILE 11 far 0 95 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 169 from cnoeabs.peaks (8.97, 1.05, 27.04 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 11 + HG12 ILE 11 OK 100 100 100 100 3.4-3.5 6090=100, 177/1.8=74...(18) H ASP 26 - HG12 ILE 11 far 0 73 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 170 from cnoeabs.peaks (4.57, 1.05, 27.04 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.8-2.8 3.8=97, 162/165=77...(18) HA THR 8 - HG12 ILE 11 far 0 87 0 - 8.5-8.7 HA ASP 65 - HG12 ILE 11 far 0 88 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 171 from cnoeabs.peaks (1.63, 1.05, 27.04 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + HG12 ILE 11 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 28 - HG12 ILE 11 far 0 99 0 - 4.9-5.0 HB3 LYS 13 - HG12 ILE 11 far 0 75 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 172 from cnoeabs.peaks (0.85, 1.05, 27.04 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.4-2.4 165=100, 188/2.1=73...(17) QG1 VAL 103 - HG12 ILE 11 far 0 92 0 - 6.9-7.3 QG2 VAL 25 - HG12 ILE 11 far 0 100 0 - 7.3-7.6 QD1 LEU 12 - HG12 ILE 11 far 0 100 0 - 7.7-7.9 QG2 VAL 102 - HG12 ILE 11 far 0 98 0 - 8.2-8.6 QG1 VAL 6 - HG12 ILE 11 far 0 99 0 - 9.2-12.7 QD1 LEU 51 - HG12 ILE 11 far 0 100 0 - 9.4-9.7 QG2 VAL 6 - HG12 ILE 11 far 0 98 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 173 from cnoeabs.peaks (1.05, 1.05, 27.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 11 + HG12 ILE 11 OK 100 100 - 100 Peak 174 from cnoeabs.peaks (1.42, 1.05, 27.04 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HG12 ILE 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 36 - HG12 ILE 11 far 0 65 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 175 from cnoeabs.peaks (0.77, 1.05, 27.04 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 11 + HG12 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 28 - HG12 ILE 11 far 0 96 0 - 4.4-4.7 QD2 LEU 36 - HG12 ILE 11 far 0 87 0 - 7.1-7.3 QG2 VAL 69 - HG12 ILE 11 far 0 98 0 - 8.0-8.2 QG1 VAL 29 - HG12 ILE 11 far 0 97 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 176 from cnoeabs.peaks (9.16, 1.05, 27.04 ppm; 4.67 A increased from 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HG12 ILE 11 OK 100 100 100 100 4.6-4.7 6099=97, 6098/165=95...(7) H GLN 27 - HG12 ILE 11 far 0 95 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 177 from cnoeabs.peaks (8.97, 1.42, 27.04 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.5-2.6 6090/1.8=74, 6091=72...(18) H ASP 26 - HG13 ILE 11 far 0 73 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 178 from cnoeabs.peaks (4.57, 1.42, 27.04 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 11 + HG13 ILE 11 OK 100 100 100 100 3.4-3.4 3.8=92, 170/1.8=72...(19) HA ASP 18 - HG LEU 17 far 0 43 0 - 6.6-6.8 HA THR 8 - HG13 ILE 11 far 0 87 0 - 8.1-8.3 HA ASP 65 - HG13 ILE 11 far 0 88 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 179 from cnoeabs.peaks (1.63, 1.42, 27.04 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.4-2.4 2.9=100 HB ILE 28 - HG13 ILE 11 far 0 99 0 - 4.8-4.9 HB3 LYS 13 - HG13 ILE 11 far 0 75 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 180 from cnoeabs.peaks (0.85, 1.42, 27.04 ppm; 2.88 A): 2 out of 12 assignments used, quality = 0.71: QD2 LEU 17 + HG LEU 17 OK 47 47 100 100 2.1-2.1 2.1=100 QD1 LEU 17 + HG LEU 17 OK 44 44 100 100 2.1-2.1 2.1=100 ! QG2 ILE 11 - HG13 ILE 11 far 0 100 0 - 3.2-3.2 QD1 LEU 109 - HG LEU 17 far 0 47 0 - 3.9-15.9 HG LEU 15 - HG LEU 17 far 0 47 0 - 4.5-5.1 QG2 VAL 25 - HG13 ILE 11 far 0 100 0 - 6.7-6.9 QG1 VAL 103 - HG13 ILE 11 far 0 92 0 - 7.0-7.5 QD1 LEU 12 - HG13 ILE 11 far 0 100 0 - 7.4-7.7 QD1 LEU 51 - HG13 ILE 11 far 0 100 0 - 8.6-8.9 QG2 VAL 102 - HG13 ILE 11 far 0 98 0 - 8.8-9.2 QG1 VAL 6 - HG13 ILE 11 far 0 99 0 - 9.1-12.3 QG2 VAL 6 - HG13 ILE 11 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 181 from cnoeabs.peaks (1.05, 1.42, 27.04 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 11 + HG13 ILE 11 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 33 - HG13 ILE 11 far 0 75 0 - 3.3-3.4 QG2 THR 8 - HG13 ILE 11 far 0 65 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 182 from cnoeabs.peaks (1.42, 1.42, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 11 + HG13 ILE 11 OK 100 100 - 100 HG LEU 17 + HG LEU 17 OK 23 23 - 100 Peak 183 from cnoeabs.peaks (0.77, 1.42, 27.04 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * QD1 ILE 11 + HG13 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 28 - HG13 ILE 11 far 0 96 0 - 4.6-4.7 QD2 LEU 109 - HG LEU 17 far 0 46 0 - 4.7-17.3 QD2 LEU 36 - HG13 ILE 11 far 0 87 0 - 6.0-6.2 QG2 VAL 69 - HG13 ILE 11 far 0 98 0 - 7.8-7.9 QG2 ILE 23 - HG LEU 17 far 0 25 0 - 7.9-8.4 QG1 VAL 29 - HG13 ILE 11 far 0 97 0 - 9.0-9.0 Violated in 0 structures by 0.00 A. Peak 184 from cnoeabs.peaks (9.16, 1.42, 27.04 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: H TRP 16 - HG LEU 17 far 0 45 0 - 4.6-5.4 ! H LEU 12 - HG13 ILE 11 far 0 100 0 - 5.0-5.0 H GLN 27 - HG13 ILE 11 far 0 95 0 - 5.1-5.3 Violated in 20 structures by 0.19 A. Peak 185 from cnoeabs.peaks (8.97, 0.77, 13.56 ppm; 4.28 A increased from 3.80 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 11 + QD1 ILE 11 OK 100 100 100 100 4.1-4.1 6092=100, 6090/2.1=87...(19) H ASP 26 - QD1 ILE 11 far 0 73 0 - 4.6-4.8 H ASN 71 - QD1 ILE 23 far 0 73 0 - 7.8-8.0 H ASP 26 - QD1 ILE 23 far 0 66 0 - 8.2-8.6 H GLY 30 - QD1 ILE 11 far 0 75 0 - 8.9-9.0 H ILE 11 - QD1 ILE 23 far 0 95 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 186 from cnoeabs.peaks (4.57, 0.77, 13.56 ppm; 4.08 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA ILE 11 + QD1 ILE 11 OK 100 100 100 100 3.9-3.9 151=98, 162/188=89...(17) HB THR 37 - QD1 ILE 23 far 0 82 0 - 6.3-6.7 HA THR 8 - QD1 ILE 11 far 0 87 0 - 7.6-7.8 HA ASN 71 - QD1 ILE 23 far 0 77 0 - 8.0-8.2 HA ILE 11 - QD1 ILE 23 far 0 95 0 - 9.6-9.9 HA ASP 65 - QD1 ILE 11 far 0 88 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 187 from cnoeabs.peaks (1.63, 0.77, 13.56 ppm; 2.84 A): 1 out of 11 assignments used, quality = 1.00: * HB ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.4-2.4 159=80, 2.1/188=70...(18) HB ILE 28 - QD1 ILE 11 far 0 99 0 - 4.5-4.6 HB2 GLN 50 - QD1 ILE 23 far 0 95 0 - 5.2-5.7 HB2 LEU 70 - QD1 ILE 23 far 0 77 0 - 6.7-7.0 HB3 LYS 13 - QD1 ILE 11 far 0 75 0 - 7.2-7.4 HB3 LYS 13 - QD1 ILE 23 far 0 68 0 - 7.7-8.2 HB2 LEU 55 - QD1 ILE 23 far 0 74 0 - 8.3-8.8 HB3 PRO 43 - QD1 ILE 23 far 0 93 0 - 8.9-9.3 HB2 ARG 44 - QD1 ILE 23 far 0 93 0 - 9.2-9.6 HB ILE 11 - QD1 ILE 23 far 0 95 0 - 9.7-10.1 HD2 LYS 31 - QD1 ILE 11 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 188 from cnoeabs.peaks (0.85, 0.77, 13.56 ppm; 2.40 A): 1 out of 16 assignments used, quality = 0.99: * QG2 ILE 11 + QD1 ILE 11 OK 99 100 100 99 2.0-2.1 167=89, 165/2.1=45...(17) QD1 LEU 12 - QD1 ILE 23 far 0 95 0 - 2.9-3.3 QD1 LEU 51 - QD1 ILE 23 far 0 95 0 - 3.4-3.9 QG2 VAL 25 - QD1 ILE 23 far 0 95 0 - 3.7-4.1 QG1 VAL 103 - QD1 ILE 11 far 0 92 0 - 4.6-5.1 QG2 VAL 102 - QD1 ILE 23 far 0 92 0 - 6.6-6.8 QG2 VAL 25 - QD1 ILE 11 far 0 100 0 - 6.8-7.0 QD1 LEU 12 - QD1 ILE 11 far 0 100 0 - 7.2-7.4 QG2 VAL 102 - QD1 ILE 11 far 0 98 0 - 7.4-7.9 QD1 LEU 17 - QD1 ILE 23 far 0 89 0 - 8.1-8.9 QD1 LEU 51 - QD1 ILE 11 far 0 100 0 - 8.5-8.8 QD1 LEU 109 - QD1 ILE 11 far 0 99 0 - 8.6-19.1 QG2 ILE 11 - QD1 ILE 23 far 0 95 0 - 8.6-8.9 QG1 VAL 6 - QD1 ILE 11 far 0 99 0 - 8.7-11.2 QG2 VAL 6 - QD1 ILE 11 far 0 98 0 - 9.0-9.9 QG1 VAL 103 - QD1 ILE 23 far 0 84 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 189 from cnoeabs.peaks (1.05, 0.77, 13.56 ppm; 2.58 A): 2 out of 4 assignments used, quality = 1.00: * HG12 ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 33 + QD1 ILE 11 OK 61 75 100 82 1.8-1.9 8214=33, 2.1/8213=27...(10) HB3 GLN 50 - QD1 ILE 23 far 0 87 0 - 4.4-4.8 QG2 THR 8 - QD1 ILE 11 far 0 65 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 190 from cnoeabs.peaks (1.42, 0.77, 13.56 ppm; 2.51 A): 2 out of 7 assignments used, quality = 1.00: * HG13 ILE 11 + QD1 ILE 11 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 47 + QD1 ILE 23 OK 89 95 100 94 1.8-2.0 8303=45, 8305/2.1=34...(14) HB ILE 77 - QD1 ILE 23 far 0 53 0 - 4.9-5.3 HG LEU 70 - QD1 ILE 23 far 0 95 0 - 6.1-6.7 HB3 LYS 52 - QD1 ILE 23 far 0 74 0 - 6.4-7.5 HB2 LEU 36 - QD1 ILE 11 far 0 65 0 - 6.9-7.2 QB ALA 57 - QD1 ILE 23 far 0 85 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 191 from cnoeabs.peaks (0.77, 0.77, 13.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 11 + QD1 ILE 11 OK 100 100 - 100 QD1 ILE 23 + QD1 ILE 23 OK 92 92 - 100 Peak 192 from cnoeabs.peaks (9.16, 0.77, 13.56 ppm; 4.91 A increased from 4.14 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 12 + QD1 ILE 11 OK 100 100 100 100 4.6-4.7 6101=100, 6098/188=99...(7) H GLN 27 - QD1 ILE 11 far 0 95 0 - 5.3-5.5 H LEU 12 - QD1 ILE 23 far 0 95 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 193 from cnoeabs.peaks (9.16, 4.68, 54.08 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HA LEU 12 OK 100 100 100 100 2.9-2.9 3.0=100 H GLN 27 - HA LEU 12 far 0 95 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 194 from cnoeabs.peaks (4.68, 4.68, 54.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + HA LEU 12 OK 100 100 - 100 Peak 195 from cnoeabs.peaks (1.18, 4.68, 54.08 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 12 + HA LEU 12 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 LYS 13 - HA LEU 12 far 0 73 0 - 4.1-4.5 HG3 LYS 13 - HA LEU 12 far 0 73 0 - 4.2-5.1 QD1 LEU 36 - HA LEU 12 far 0 75 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 196 from cnoeabs.peaks (1.86, 4.68, 54.08 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 12 + HA LEU 12 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 103 - HA LEU 12 far 0 100 0 - 5.2-5.6 HB VAL 76 - HA LEU 12 far 0 95 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 197 from cnoeabs.peaks (1.53, 4.68, 54.08 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HA LEU 12 OK 100 100 100 100 2.7-2.8 3.7=100 QB ALA 73 - HA LEU 12 far 0 100 0 - 5.2-5.6 HG LEU 36 - HA LEU 12 far 0 61 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 198 from cnoeabs.peaks (0.85, 4.68, 54.08 ppm; 3.00 A): 2 out of 6 assignments used, quality = 0.99: * QD1 LEU 12 + HA LEU 12 OK 95 100 100 95 2.6-2.8 226=54, 227/3.0=49...(11) QG2 VAL 25 + HA LEU 12 OK 84 100 100 84 2.5-2.8 226=46, 672/10292=35...(6) QG2 ILE 11 - HA LEU 12 far 0 100 0 - 4.2-4.2 QD1 LEU 51 - HA LEU 12 far 0 99 0 - 5.3-5.6 QG2 VAL 102 - HA LEU 12 far 0 100 0 - 5.4-5.8 QG1 VAL 103 - HA LEU 12 far 0 85 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 199 from cnoeabs.peaks (0.63, 4.68, 54.08 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HA LEU 12 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 200 from cnoeabs.peaks (8.85, 4.68, 54.08 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 13 + HA LEU 12 OK 100 100 100 100 2.1-2.2 6111=100, 6114/3.7=35...(13) H SER 105 - HA LEU 12 far 0 99 0 - 10.0-11.0 H GLU 101 - HA LEU 12 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 201 from cnoeabs.peaks (9.16, 1.18, 43.12 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HB2 LEU 12 OK 100 100 100 100 3.0-3.2 6103=100, 6104/1.8=87...(10) H GLN 27 - HB2 LEU 12 far 0 95 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 202 from cnoeabs.peaks (4.68, 1.18, 43.12 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 203 from cnoeabs.peaks (1.18, 1.18, 43.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 12 + HB2 LEU 12 OK 100 100 - 100 Peak 204 from cnoeabs.peaks (1.86, 1.18, 43.12 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 12 + HB2 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 103 - HB2 LEU 12 far 0 100 0 - 6.6-7.0 HB VAL 76 - HB2 LEU 12 far 0 95 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 205 from cnoeabs.peaks (1.53, 1.18, 43.12 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.9-3.0 3.0=100 QB ALA 73 - HB2 LEU 12 far 5 100 5 - 4.0-4.4 HG LEU 36 - HB2 LEU 12 far 0 61 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 206 from cnoeabs.peaks (0.85, 1.18, 43.12 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.0-2.1 3.1=100 QG2 VAL 25 + HB2 LEU 12 OK 34 100 60 56 3.1-3.5 226/3.0=25, ~10292=14...(6) QG2 VAL 102 - HB2 LEU 12 far 0 100 0 - 4.1-4.7 QG2 ILE 11 - HB2 LEU 12 far 0 100 0 - 4.6-4.7 QD1 LEU 51 - HB2 LEU 12 far 0 99 0 - 5.3-5.9 QG1 VAL 103 - HB2 LEU 12 far 0 85 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 207 from cnoeabs.peaks (0.63, 1.18, 43.12 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.6-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 208 from cnoeabs.peaks (8.85, 1.18, 43.12 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB2 LEU 12 OK 100 100 100 100 4.2-4.3 4.5=100 H GLU 101 - HB2 LEU 12 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 209 from cnoeabs.peaks (9.16, 1.86, 43.12 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.6-2.7 3.9=100 H TRP 16 - HB2 LEU 17 far 0 83 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 210 from cnoeabs.peaks (4.68, 1.86, 43.12 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 12 + HB3 LEU 12 OK 100 100 100 100 3.0-3.0 3.0=100 HA TRP 16 - HB2 LEU 17 far 0 70 0 - 5.6-5.7 HA ASN 108 - HB2 LEU 17 far 0 88 0 - 6.4-21.2 Violated in 0 structures by 0.00 A. Peak 211 from cnoeabs.peaks (1.18, 1.86, 43.12 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 13 - HB3 LEU 12 far 0 73 0 - 5.6-5.9 HG3 LYS 13 - HB3 LEU 12 far 0 73 0 - 6.4-7.2 HD2 LYS 84 - HB2 LEU 17 far 0 77 0 - 8.7-12.0 HG2 LYS 84 - HB2 LEU 17 far 0 70 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 212 from cnoeabs.peaks (1.86, 1.86, 43.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 12 + HB3 LEU 12 OK 100 100 - 100 HB2 LEU 17 + HB2 LEU 17 OK 88 88 - 100 Peak 213 from cnoeabs.peaks (1.53, 1.86, 43.12 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.7-2.7 3.0=100 QB ALA 73 - HB3 LEU 12 far 0 100 0 - 4.8-5.1 HG LEU 109 - HB2 LEU 17 far 0 87 0 - 4.8-20.9 HB3 LEU 109 - HB2 LEU 17 far 0 67 0 - 6.9-21.1 HB3 LEU 83 - HB2 LEU 17 far 0 64 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 214 from cnoeabs.peaks (0.85, 1.86, 43.12 ppm; 3.00 A): 4 out of 10 assignments used, quality = 1.00: QD2 LEU 17 + HB2 LEU 17 OK 86 88 100 98 2.0-2.3 3.1=88, 448/3.0=45...(10) QD1 LEU 17 + HB2 LEU 17 OK 84 86 100 98 2.3-2.7 3.1=88, 475/3.0=33...(10) * QD1 LEU 12 + HB3 LEU 12 OK 74 100 75 99 3.1-3.1 3.1=90, 227/1.8=72...(8) QG2 VAL 102 + HB3 LEU 12 OK 52 100 55 95 2.8-3.5 10212/3.1=43...(15) QG2 ILE 11 - HB3 LEU 12 far 0 100 0 - 4.0-4.2 QG2 VAL 25 - HB3 LEU 12 far 0 100 0 - 4.4-4.8 QD1 LEU 109 - HB2 LEU 17 far 0 88 0 - 4.5-17.2 QG1 VAL 103 - HB3 LEU 12 far 0 85 0 - 6.6-6.9 QD1 LEU 51 - HB3 LEU 12 far 0 99 0 - 6.7-7.3 HG LEU 15 - HB2 LEU 17 far 0 88 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 215 from cnoeabs.peaks (0.63, 1.86, 43.12 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.0-2.1 3.1=100 QD1 LEU 83 - HB2 LEU 17 far 0 68 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 216 from cnoeabs.peaks (8.85, 1.86, 43.12 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 13 + HB3 LEU 12 OK 100 100 100 100 4.1-4.3 4.5=100 H GLU 101 - HB3 LEU 12 far 0 100 0 - 7.1-7.5 H SER 105 - HB3 LEU 12 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 217 from cnoeabs.peaks (9.16, 1.53, 26.71 ppm; 5.47 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 12 + HG LEU 12 OK 100 100 100 100 4.4-4.5 5.3=100 H GLN 27 + HG LEU 36 OK 42 42 100 100 5.2-5.3 9142/2.1=95, 9000/2.1=89...(10) H TRP 16 - HG LEU 109 far 0 96 0 - 8.4-17.1 Violated in 0 structures by 0.00 A. Peak 218 from cnoeabs.peaks (4.68, 1.53, 26.71 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 12 + HG LEU 12 OK 100 100 100 100 2.7-2.8 3.7=100 HA LEU 36 + HG LEU 36 OK 31 31 100 100 3.0-3.1 3.7=100 HA ASN 108 - HG LEU 109 far 0 99 0 - 4.4-6.5 HA SER 105 - HG LEU 109 far 0 95 0 - 6.0-15.7 HA TRP 16 - HG LEU 109 far 0 84 0 - 8.6-19.4 HA LEU 12 - HG LEU 36 far 0 48 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 219 from cnoeabs.peaks (1.18, 1.53, 26.71 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.9-3.0 3.0=100 QD1 LEU 36 + HG LEU 36 OK 30 30 100 100 2.1-2.1 2.1=100 HG2 LYS 13 - HG LEU 12 far 0 73 0 - 5.2-5.5 HG3 LYS 13 - HG LEU 12 far 0 73 0 - 5.6-6.3 HG2 LYS 13 - HG LEU 109 far 0 72 0 - 8.8-23.0 HG3 LYS 13 - HG LEU 109 far 0 72 0 - 9.8-22.8 HB2 LEU 12 - HG LEU 36 far 0 48 0 - 9.8-10.4 HG3 LYS 13 - HG LEU 36 far 0 29 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 220 from cnoeabs.peaks (1.86, 1.53, 26.71 ppm; 3.92 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 12 + HG LEU 12 OK 100 100 100 100 2.7-2.7 3.0=100 HB3 GLU 110 - HG LEU 109 far 0 68 0 - 4.3-6.9 HB2 LEU 17 - HG LEU 109 far 0 99 0 - 4.8-20.9 HB VAL 103 - HG LEU 12 far 0 100 0 - 5.5-6.0 HB2 GLU 110 - HG LEU 109 far 0 79 0 - 5.6-7.9 HB VAL 76 - HG LEU 12 far 0 95 0 - 5.6-6.1 HB VAL 103 - HG LEU 109 far 0 99 0 - 7.8-22.1 HG3 PRO 35 - HG LEU 36 far 0 23 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 221 from cnoeabs.peaks (1.53, 1.53, 26.71 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HG LEU 12 OK 100 100 - 100 HG LEU 109 + HG LEU 109 OK 99 99 - 100 HG LEU 36 + HG LEU 36 OK 23 23 - 100 Peak 222 from cnoeabs.peaks (0.85, 1.53, 26.71 ppm; 2.65 A): 2 out of 18 assignments used, quality = 1.00: * QD1 LEU 12 + HG LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 109 + HG LEU 109 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 17 - HG LEU 109 far 5 99 5 - 1.9-15.8 QG2 VAL 25 - HG LEU 12 far 0 100 0 - 3.5-4.0 QD1 LEU 17 - HG LEU 109 far 0 98 0 - 3.6-18.0 QG2 VAL 102 - HG LEU 12 far 0 100 0 - 4.0-4.3 QG1 VAL 103 - HG LEU 109 far 0 84 0 - 4.5-17.3 QD1 LEU 51 - HG LEU 36 far 0 45 0 - 5.1-5.5 QG2 VAL 25 - HG LEU 36 far 0 48 0 - 5.4-5.9 QG2 ILE 11 - HG LEU 12 far 0 100 0 - 5.6-5.7 QD1 LEU 51 - HG LEU 12 far 0 99 0 - 5.7-6.4 HG LEU 15 - HG LEU 109 far 0 99 0 - 6.4-16.7 QG1 VAL 103 - HG LEU 12 far 0 85 0 - 6.6-7.0 QD1 LEU 12 - HG LEU 36 far 0 48 0 - 8.1-8.6 QG2 ILE 11 - HG LEU 109 far 0 99 0 - 8.5-22.3 QG2 VAL 6 - HG LEU 36 far 0 46 0 - 9.4-12.1 QG2 ILE 11 - HG LEU 36 far 0 47 0 - 9.7-9.9 QG1 VAL 6 - HG LEU 36 far 0 48 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 223 from cnoeabs.peaks (0.63, 1.53, 26.71 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 224 from cnoeabs.peaks (8.85, 1.53, 26.71 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 13 + HG LEU 12 OK 100 100 100 100 2.6-2.9 6114=100, 6111/3.7=63...(9) H SER 105 - HG LEU 109 far 0 98 0 - 7.8-16.7 H SER 105 - HG LEU 12 far 0 99 0 - 8.7-9.8 H GLU 101 - HG LEU 12 far 0 100 0 - 9.1-9.4 H LYS 13 - HG LEU 36 far 0 48 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 225 from cnoeabs.peaks (9.16, 0.85, 23.88 ppm; 4.61 A increased from 3.69 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 12 + QD1 LEU 12 OK 100 100 100 100 4.4-4.6 4.7=96, 6103/227=88...(7) H LEU 12 - QG2 VAL 25 far 0 99 0 - 4.9-5.2 H GLN 27 - QG2 VAL 25 far 0 92 0 - 6.7-6.9 H LEU 12 - QD1 LEU 51 far 0 94 0 - 7.4-7.8 H GLN 27 - QD1 LEU 51 far 0 86 0 - 7.7-8.0 H GLN 27 - QD1 LEU 12 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 226 from cnoeabs.peaks (4.68, 0.85, 23.88 ppm; 2.92 A): 2 out of 6 assignments used, quality = 0.99: * HA LEU 12 + QD1 LEU 12 OK 93 100 100 93 2.6-2.8 198=49, 3.0/227=47...(11) HA LEU 12 + QG2 VAL 25 OK 80 99 100 81 2.5-2.8 198=43, 10292/672=32...(6) HA LEU 12 - QD1 LEU 51 far 0 94 0 - 5.3-5.6 HA LEU 36 - QG2 VAL 25 far 0 74 0 - 7.0-7.4 HA LEU 36 - QD1 LEU 51 far 0 67 0 - 7.1-7.5 HA LEU 36 - QD1 LEU 12 far 0 77 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 227 from cnoeabs.peaks (1.18, 0.85, 23.88 ppm; 2.84 A): 1 out of 15 assignments used, quality = 0.93: * HB2 LEU 12 + QD1 LEU 12 OK 93 100 100 93 2.0-2.1 3.1=77, 3.0/226=23...(13) HB2 LEU 12 - QG2 VAL 25 far 0 99 0 - 3.1-3.5 HG3 LYS 13 - QG2 VAL 25 far 0 70 0 - 5.2-6.2 HB2 LEU 12 - QD1 LEU 51 far 0 94 0 - 5.3-5.9 HG2 LYS 13 - QG2 VAL 25 far 0 70 0 - 5.8-6.2 HG3 LYS 13 - QD1 LEU 12 far 0 73 0 - 5.8-6.5 HG2 LYS 13 - QD1 LEU 12 far 0 73 0 - 5.8-6.2 QD1 LEU 36 - QD1 LEU 51 far 0 66 0 - 5.9-6.2 QD1 LEU 36 - QG2 VAL 25 far 0 72 0 - 6.0-6.3 HD3 LYS 52 - QD1 LEU 51 far 0 78 0 - 6.8-7.5 HG3 LYS 13 - QD1 LEU 51 far 0 64 0 - 7.4-8.4 QD1 LEU 36 - QD1 LEU 12 far 0 75 0 - 8.1-8.5 HG2 LYS 13 - QD1 LEU 51 far 0 64 0 - 8.2-8.7 HD3 LYS 52 - QG2 VAL 25 far 0 85 0 - 8.5-9.2 HD3 LYS 52 - QD1 LEU 12 far 0 88 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 228 from cnoeabs.peaks (1.86, 0.85, 23.88 ppm; 3.29 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LEU 12 + QD1 LEU 12 OK 100 100 100 100 3.1-3.1 3.1=100 HB3 LEU 12 - QG2 VAL 25 far 0 99 0 - 4.4-4.8 HB VAL 76 - QD1 LEU 12 far 0 95 0 - 4.9-5.6 HB VAL 103 - QD1 LEU 12 far 0 100 0 - 6.4-6.8 HB3 LEU 12 - QD1 LEU 51 far 0 94 0 - 6.7-7.3 HG3 GLU 56 - QD1 LEU 51 far 0 62 0 - 6.9-7.6 HB VAL 103 - QG2 VAL 25 far 0 98 0 - 7.0-7.6 HB VAL 76 - QG2 VAL 25 far 0 92 0 - 7.6-8.0 HB3 GLU 56 - QD1 LEU 51 far 0 67 0 - 8.4-8.8 HB VAL 76 - QD1 LEU 51 far 0 86 0 - 8.8-9.3 HG3 GLU 56 - QG2 VAL 25 far 0 68 0 - 9.1-9.8 HB VAL 103 - QD1 LEU 51 far 0 93 0 - 9.5-10.1 HG3 PRO 35 - QG2 VAL 25 far 0 59 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 229 from cnoeabs.peaks (1.53, 0.85, 23.88 ppm; 2.50 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 73 + QD1 LEU 12 OK 94 100 100 94 1.8-1.9 8492=58, 2.1/8069=28...(16) HG LEU 12 - QG2 VAL 25 far 0 99 0 - 3.5-4.0 QB ALA 73 - QG2 VAL 25 far 0 99 0 - 3.8-4.2 QB ALA 73 - QD1 LEU 51 far 0 94 0 - 4.3-4.7 HG LEU 36 - QD1 LEU 51 far 0 53 0 - 5.1-5.5 HG LEU 36 - QG2 VAL 25 far 0 59 0 - 5.4-5.9 HG LEU 12 - QD1 LEU 51 far 0 94 0 - 5.7-6.4 HB3 LYS 58 - QD1 LEU 51 far 0 75 0 - 7.5-7.9 HG LEU 36 - QD1 LEU 12 far 0 61 0 - 8.1-8.6 HB3 LYS 58 - QG2 VAL 25 far 0 82 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 230 from cnoeabs.peaks (0.85, 0.85, 23.88 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + QD1 LEU 12 OK 100 100 - 100 QG2 VAL 25 + QG2 VAL 25 OK 99 99 - 100 QD1 LEU 51 + QD1 LEU 51 OK 91 91 - 100 Peak 231 from cnoeabs.peaks (0.63, 0.85, 23.88 ppm; 2.51 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 12 + QD1 LEU 12 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 12 - QG2 VAL 25 far 0 99 0 - 4.1-4.5 QD2 LEU 12 - QD1 LEU 51 far 0 94 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 232 from cnoeabs.peaks (8.85, 0.85, 23.88 ppm; 3.61 A increased from 3.04 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 13 + QD1 LEU 12 OK 99 100 100 99 3.2-3.7 6114/2.1=65, 6115=51...(10) H LYS 13 + QG2 VAL 25 OK 93 99 100 94 3.4-3.7 6115=49, 10800/672=47...(8) H LYS 13 - QD1 LEU 51 far 0 94 0 - 5.9-6.2 H GLU 101 - QD1 LEU 12 far 0 100 0 - 8.5-8.9 H SER 105 - QD1 LEU 12 far 0 99 0 - 9.1-10.1 H TRP 80 - QD1 LEU 12 far 0 79 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 233 from cnoeabs.peaks (9.16, 0.63, 25.54 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + QD2 LEU 12 OK 100 100 100 100 4.1-4.4 6107=95, 6104/3.1=81...(9) H TRP 16 - QD2 LEU 12 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 234 from cnoeabs.peaks (4.68, 0.63, 25.54 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 12 + QD2 LEU 12 OK 100 100 100 100 3.9-3.9 3.8=100 HA TRP 16 - QD2 LEU 12 far 0 85 0 - 9.4-9.8 HA SER 105 - QD2 LEU 12 far 0 96 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 235 from cnoeabs.peaks (1.18, 0.63, 25.54 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.6-2.8 3.1=100 HG2 LYS 13 - QD2 LEU 12 far 0 73 0 - 6.0-6.2 HG3 LYS 13 - QD2 LEU 12 far 0 73 0 - 6.5-7.1 HB2 LYS 98 - QD2 LEU 12 far 0 70 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 236 from cnoeabs.peaks (1.86, 0.63, 25.54 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.0-2.1 3.1=100 HB VAL 76 - QD2 LEU 12 far 0 95 0 - 3.4-3.8 HB VAL 103 - QD2 LEU 12 far 0 100 0 - 5.6-6.0 HB3 GLN 96 - QD2 LEU 12 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 237 from cnoeabs.peaks (1.53, 0.63, 25.54 ppm; 2.86 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 73 + QD2 LEU 12 OK 99 100 100 99 2.3-2.7 8492/2.1=59, 2.1/8078=53...(20) Violated in 0 structures by 0.00 A. Peak 238 from cnoeabs.peaks (0.85, 0.63, 25.54 ppm; 2.48 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 12 + QD2 LEU 12 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 102 + QD2 LEU 12 OK 94 100 100 95 1.9-2.1 10212=51, 2.1/8073=29...(18) QG2 VAL 25 - QD2 LEU 12 far 0 100 0 - 4.1-4.5 QG2 ILE 11 - QD2 LEU 12 far 0 100 0 - 5.1-5.3 QD1 LEU 51 - QD2 LEU 12 far 0 99 0 - 5.5-6.1 QG1 VAL 103 - QD2 LEU 12 far 0 85 0 - 6.3-6.6 HD2 LYS 98 - QD2 LEU 12 far 0 91 0 - 8.3-10.6 QD1 LEU 17 - QD2 LEU 12 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 239 from cnoeabs.peaks (0.63, 0.63, 25.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + QD2 LEU 12 OK 100 100 - 100 Peak 240 from cnoeabs.peaks (8.85, 0.63, 25.54 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 13 + QD2 LEU 12 OK 100 100 100 100 4.2-4.4 6116=100, 6114/2.1=87...(9) H GLU 101 - QD2 LEU 12 far 0 100 0 - 6.1-6.5 H SER 105 - QD2 LEU 12 far 0 99 0 - 8.0-8.9 H TRP 80 - QD2 LEU 12 far 0 79 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 241 from cnoeabs.peaks (8.85, 5.15, 53.27 ppm; 5.81 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 13 + HA LYS 13 OK 100 100 100 100 2.9-2.9 2.9=100 H SER 105 - HA LYS 13 far 5 99 5 - 5.7-6.7 H GLU 101 - HA LYS 13 far 0 100 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 242 from cnoeabs.peaks (5.15, 5.15, 53.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HA LYS 13 OK 100 100 - 100 Peak 245 from cnoeabs.peaks (1.15, 5.15, 53.27 ppm; 6.00 A): 4 out of 4 assignments used, quality = 1.00: * HG2 LYS 13 + HA LYS 13 OK 100 100 100 100 2.3-2.5 3.9=100 HG3 LYS 13 + HA LYS 13 OK 100 100 100 100 3.5-3.7 3.9=100 HB VAL 14 + HA LYS 13 OK 84 84 100 100 4.5-4.5 2.1/8813=99, 4.0/6129=94...(4) HB2 LEU 12 + HA LYS 13 OK 73 73 100 100 5.8-5.9 ~6111=72, ~200=71...(10) Violated in 0 structures by 0.00 A. Peak 246 from cnoeabs.peaks (1.15, 5.15, 53.27 ppm; 6.00 A): 4 out of 4 assignments used, quality = 1.00: HG2 LYS 13 + HA LYS 13 OK 100 100 100 100 2.3-2.5 3.9=100 * HG3 LYS 13 + HA LYS 13 OK 100 100 100 100 3.5-3.7 3.9=100 HB VAL 14 + HA LYS 13 OK 84 84 100 100 4.5-4.5 2.1/8813=99, 4.0/6129=94...(4) HB2 LEU 12 + HA LYS 13 OK 73 73 100 100 5.8-5.9 ~6111=72, ~200=71...(10) Violated in 0 structures by 0.00 A. Peak 251 from cnoeabs.peaks (8.54, 5.15, 53.27 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + HA LYS 13 OK 100 100 100 100 2.3-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 252 from cnoeabs.peaks (8.85, 1.31, 33.70 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.4-2.6 4.0=100 H SER 105 - HB2 LYS 13 far 0 99 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 253 from cnoeabs.peaks (5.15, 1.31, 33.70 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HB2 LYS 13 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 254 from cnoeabs.peaks (1.31, 1.31, 33.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 13 + HB2 LYS 13 OK 100 100 - 100 Peak 255 from cnoeabs.peaks (1.60, 1.31, 33.70 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 11 - HB2 LYS 13 far 0 75 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 256 from cnoeabs.peaks (1.15, 1.31, 33.70 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.2-2.2 3.0=100 * HG2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB VAL 14 - HB2 LYS 13 far 0 84 0 - 6.2-6.4 HB2 LEU 12 - HB2 LYS 13 far 0 73 0 - 6.6-6.8 QD1 LEU 36 - HB2 LYS 13 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 257 from cnoeabs.peaks (1.15, 1.31, 33.70 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.2-2.2 3.0=100 HG2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB VAL 14 - HB2 LYS 13 far 0 84 0 - 6.2-6.4 HB2 LEU 12 - HB2 LYS 13 far 0 73 0 - 6.6-6.8 QD1 LEU 36 - HB2 LYS 13 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 263 from cnoeabs.peaks (8.85, 1.60, 33.70 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 13 + HB3 LYS 13 OK 100 100 100 100 3.6-3.7 4.0=100 H SER 105 - HB3 LYS 13 far 0 99 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 264 from cnoeabs.peaks (5.15, 1.60, 33.70 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 265 from cnoeabs.peaks (1.31, 1.60, 33.70 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 266 from cnoeabs.peaks (1.60, 1.60, 33.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 13 + HB3 LYS 13 OK 100 100 - 100 Peak 267 from cnoeabs.peaks (1.15, 1.60, 33.70 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 * HG2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB VAL 14 - HB3 LYS 13 far 0 84 0 - 5.4-5.5 HB2 LEU 12 - HB3 LYS 13 far 0 73 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 268 from cnoeabs.peaks (1.15, 1.60, 33.70 ppm; 3.26 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HG2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB VAL 14 - HB3 LYS 13 far 0 84 0 - 5.4-5.5 HB2 LEU 12 - HB3 LYS 13 far 0 73 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 269 from cnoeabs.peaks (1.48, 1.60, 33.70 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.0-2.4 3.8=100 HD3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 3.3-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 270 from cnoeabs.peaks (1.48, 1.60, 33.70 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.0-2.4 3.8=100 * HD3 LYS 13 + HB3 LYS 13 OK 100 100 100 100 3.3-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 271 from cnoeabs.peaks (2.60, 1.60, 33.70 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 13 + HB3 LYS 13 OK 100 100 100 100 2.2-4.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 273 from cnoeabs.peaks (8.54, 1.60, 33.70 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + HB3 LYS 13 OK 100 100 100 100 2.6-2.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 274 from cnoeabs.peaks (8.85, 1.15, 23.43 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 13 + HG2 LYS 13 OK 97 100 100 97 3.2-3.5 6120=60, 6118/3.0=51...(13) H LYS 13 + HG3 LYS 13 OK 83 100 85 98 3.0-3.8 6118/3.0=51, 6120/1.8=45...(14) H SER 105 - HG2 LYS 13 far 0 99 0 - 7.0-8.2 H SER 105 - HG3 LYS 13 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 275 from cnoeabs.peaks (5.15, 1.15, 23.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-2.5 3.9=91, 2.9/6120=36...(18) HA LYS 13 + HG3 LYS 13 OK 100 100 100 100 3.5-3.7 3.9=91, 6129/5.0=34...(17) Violated in 0 structures by 0.00 A. Peak 276 from cnoeabs.peaks (1.31, 1.15, 23.43 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.2-2.2 3.0=100 * HB2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HG12 ILE 28 - HG2 LYS 13 far 0 61 0 - 8.9-9.3 HG12 ILE 28 - HG3 LYS 13 far 0 61 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 277 from cnoeabs.peaks (1.60, 1.15, 23.43 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: HB3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 * HB3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB ILE 11 - HG2 LYS 13 far 0 75 0 - 4.0-4.4 HB ILE 11 - HG3 LYS 13 far 0 75 0 - 4.3-5.0 HG LEU 36 - HG3 LYS 13 far 0 70 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 278 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 * HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Peak 279 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Reference assignment not found: HG3 LYS 13 - HG2 LYS 13 Peak 280 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 * HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 8.2-8.9 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 281 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 6 assignments used, quality = 1.00: * HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 8.2-8.9 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 282 from cnoeabs.peaks (2.60, 1.15, 23.43 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.7 3.9=100 * HE2 LYS 13 + HG2 LYS 13 OK 70 100 70 100 3.6-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 283 from cnoeabs.peaks (2.48, 1.15, 23.43 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.2-3.7 3.9=100 * HE3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 3.4-4.2 3.9=100 HB3 TYR 39 - HG3 LYS 13 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 284 from cnoeabs.peaks (8.54, 1.15, 23.43 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 14 + HG2 LYS 13 OK 100 100 100 100 4.2-4.5 5.0=100 H VAL 14 + HG3 LYS 13 OK 100 100 100 100 5.0-5.2 5.0=100 H ILE 28 - HG3 LYS 13 far 0 85 0 - 9.6-10.2 H ILE 28 - HG2 LYS 13 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 285 from cnoeabs.peaks (8.85, 1.15, 23.43 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: H LYS 13 + HG2 LYS 13 OK 97 100 100 97 3.2-3.5 6120=60, 6118/3.0=51...(13) * H LYS 13 + HG3 LYS 13 OK 83 100 85 98 3.0-3.8 6118/3.0=51, 6120/1.8=45...(14) H SER 105 - HG2 LYS 13 far 0 99 0 - 7.0-8.2 H SER 105 - HG3 LYS 13 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 286 from cnoeabs.peaks (5.15, 1.15, 23.43 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.3-2.5 3.9=91, 2.9/6120=36...(18) * HA LYS 13 + HG3 LYS 13 OK 100 100 100 100 3.5-3.7 3.9=91, 6129/5.0=34...(17) Violated in 0 structures by 0.00 A. Peak 287 from cnoeabs.peaks (1.31, 1.15, 23.43 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HG12 ILE 28 - HG2 LYS 13 far 0 61 0 - 8.9-9.3 HG12 ILE 28 - HG3 LYS 13 far 0 61 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 288 from cnoeabs.peaks (1.60, 1.15, 23.43 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.7-2.9 3.0=100 HB ILE 11 - HG2 LYS 13 far 0 75 0 - 4.0-4.4 HB ILE 11 - HG3 LYS 13 far 0 75 0 - 4.3-5.0 HG LEU 36 - HG3 LYS 13 far 0 70 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 289 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Reference assignment not found: HG2 LYS 13 - HG3 LYS 13 Peak 290 from cnoeabs.peaks (1.15, 1.15, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 13 + HG3 LYS 13 OK 100 100 - 100 HG2 LYS 13 + HG2 LYS 13 OK 100 100 - 100 Peak 291 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 * HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 8.2-8.9 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 292 from cnoeabs.peaks (1.48, 1.15, 23.43 ppm; 3.01 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 HD2 LYS 13 + HG2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 * HD3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HD2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LEU 36 - HG3 LYS 13 far 0 92 0 - 8.2-8.9 HB2 LEU 36 - HG2 LYS 13 far 0 92 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 293 from cnoeabs.peaks (2.60, 1.15, 23.43 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.4-3.7 3.9=100 HE2 LYS 13 + HG2 LYS 13 OK 70 100 70 100 3.6-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 294 from cnoeabs.peaks (2.48, 1.15, 23.43 ppm; 4.24 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 13 + HG3 LYS 13 OK 100 100 100 100 2.2-3.7 3.9=100 HE3 LYS 13 + HG2 LYS 13 OK 100 100 100 100 3.4-4.2 3.9=100 HB3 TYR 39 - HG3 LYS 13 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 295 from cnoeabs.peaks (8.54, 1.15, 23.43 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: H VAL 14 + HG2 LYS 13 OK 100 100 100 100 4.2-4.5 5.0=100 * H VAL 14 + HG3 LYS 13 OK 100 100 100 100 5.0-5.2 5.0=100 H ILE 28 - HG3 LYS 13 far 0 85 0 - 9.6-10.2 H ILE 28 - HG2 LYS 13 far 0 85 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 297 from cnoeabs.peaks (5.15, 1.48, 28.30 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 13 + HD3 LYS 13 OK 100 100 100 100 3.8-4.5 5.4=62, 3.0/310=41...(17) * HA LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.7-3.8 5.4=62, 3.0/299=41...(17) Violated in 0 structures by 0.00 A. Peak 298 from cnoeabs.peaks (1.31, 1.48, 28.30 ppm; 3.81 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 3.1-3.6 3.8=100 HB2 LYS 13 - HD3 LYS 13 far 0 100 0 - 3.9-4.2 HG12 ILE 28 - HD3 LYS 13 far 0 61 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 299 from cnoeabs.peaks (1.60, 1.48, 28.30 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 13 + HD2 LYS 13 OK 99 100 100 99 2.0-2.4 3.8=86, 321/3.0=46...(15) HB3 LYS 13 + HD3 LYS 13 OK 99 100 100 99 3.3-3.5 3.8=86, 321/3.0=46...(15) HB ILE 11 - HD3 LYS 13 far 0 75 0 - 5.1-5.5 HB ILE 11 - HD2 LYS 13 far 0 75 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 300 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 8 assignments used, quality = 1.00: HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 * HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.9-7.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 7.6-8.6 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 8.2-8.8 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 301 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 8 assignments used, quality = 1.00: HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 * HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.9-7.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 7.6-8.6 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 8.2-8.8 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 302 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 * HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Peak 303 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Reference assignment not found: HD3 LYS 13 - HD2 LYS 13 Peak 304 from cnoeabs.peaks (2.60, 1.48, 28.30 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 305 from cnoeabs.peaks (2.48, 1.48, 28.30 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 39 - HD2 LYS 13 far 0 85 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 307 from cnoeabs.peaks (8.85, 1.48, 28.30 ppm; 5.83 A): 3 out of 4 assignments used, quality = 1.00: H LYS 13 + HD2 LYS 13 OK 100 100 100 100 4.9-5.3 5.8=100 * H LYS 13 + HD3 LYS 13 OK 100 100 100 100 5.3-5.5 5.8=100 H SER 105 + HD2 LYS 13 OK 69 99 90 78 5.0-6.0 3.6/10802=72, 10254/8799=21 H SER 105 - HD3 LYS 13 far 0 99 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 308 from cnoeabs.peaks (5.15, 1.48, 28.30 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 13 + HD3 LYS 13 OK 100 100 100 100 3.8-4.5 5.4=62, 3.0/310=41...(17) HA LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.7-3.8 5.4=62, 3.0/299=41...(17) Violated in 0 structures by 0.00 A. Peak 309 from cnoeabs.peaks (1.31, 1.48, 28.30 ppm; 3.81 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 3.1-3.6 3.8=100 ! HB2 LYS 13 - HD3 LYS 13 far 0 100 0 - 3.9-4.2 HG12 ILE 28 - HD3 LYS 13 far 0 61 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 310 from cnoeabs.peaks (1.60, 1.48, 28.30 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 13 + HD2 LYS 13 OK 99 100 100 99 2.0-2.4 3.8=86, 321/3.0=46...(15) * HB3 LYS 13 + HD3 LYS 13 OK 99 100 100 99 3.3-3.5 3.8=86, 321/3.0=46...(15) HB ILE 11 - HD3 LYS 13 far 0 75 0 - 5.1-5.5 HB ILE 11 - HD2 LYS 13 far 0 75 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 311 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 8 assignments used, quality = 1.00: * HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.9-7.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 7.6-8.6 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 8.2-8.8 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 312 from cnoeabs.peaks (1.15, 1.48, 28.30 ppm; 3.02 A): 4 out of 8 assignments used, quality = 1.00: HG2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.2-2.4 3.0=100 HG2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 * HG3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.9-3.0 3.0=100 HB VAL 14 - HD2 LYS 13 far 0 84 0 - 5.9-7.2 HB VAL 14 - HD3 LYS 13 far 0 84 0 - 7.6-8.6 HB2 LEU 12 - HD2 LYS 13 far 0 73 0 - 8.2-8.8 HB2 LEU 12 - HD3 LYS 13 far 0 73 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 313 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Reference assignment not found: HD2 LYS 13 - HD3 LYS 13 Peak 314 from cnoeabs.peaks (1.48, 1.48, 28.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 13 + HD3 LYS 13 OK 100 100 - 100 HD2 LYS 13 + HD2 LYS 13 OK 100 100 - 100 Peak 315 from cnoeabs.peaks (2.60, 1.48, 28.30 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HE2 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 316 from cnoeabs.peaks (2.48, 1.48, 28.30 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: HE3 LYS 13 + HD2 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HE3 LYS 13 + HD3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TYR 39 - HD2 LYS 13 far 0 85 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 320 from cnoeabs.peaks (1.31, 2.60, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 3.0-4.4 1.8/321=90, 4.9=87...(13) Violated in 0 structures by 0.00 A. Peak 321 from cnoeabs.peaks (1.60, 2.60, 41.15 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-4.1 1.8/320=62, 4.9=60...(12) HB ILE 11 - HE2 LYS 13 far 0 75 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 322 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.4-3.7 3.9=91, 3.0/321=52...(10) * HG2 LYS 13 + HE2 LYS 13 OK 35 100 35 99 3.6-4.2 3.9=91, 3.0/321=52...(12) HB VAL 14 - HE2 LYS 13 far 0 84 0 - 7.0-9.4 HB2 LEU 12 - HE2 LYS 13 far 0 73 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 323 from cnoeabs.peaks (1.15, 2.60, 41.15 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 13 + HE2 LYS 13 OK 99 100 100 99 2.4-3.7 3.9=91, 3.0/321=52...(10) HG2 LYS 13 + HE2 LYS 13 OK 35 100 35 99 3.6-4.2 3.9=91, 3.0/321=52...(12) HB VAL 14 - HE2 LYS 13 far 0 84 0 - 7.0-9.4 HB2 LEU 12 - HE2 LYS 13 far 0 73 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 324 from cnoeabs.peaks (1.48, 2.60, 41.15 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 109 - HE2 LYS 13 far 0 100 0 - 9.0-18.5 HB2 LEU 36 - HE2 LYS 13 far 0 92 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 325 from cnoeabs.peaks (1.48, 2.60, 41.15 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 109 - HE2 LYS 13 far 0 100 0 - 9.0-18.5 HB2 LEU 36 - HE2 LYS 13 far 0 92 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 326 from cnoeabs.peaks (2.60, 2.60, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 13 + HE2 LYS 13 OK 100 100 - 100 Peak 327 from cnoeabs.peaks (2.48, 2.60, 41.15 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 13 + HE2 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TYR 39 - HE2 LYS 13 far 0 85 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 331 from cnoeabs.peaks (1.31, 2.48, 41.15 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.6-4.5 4.9=100 HB ILE 61 - HB2 ASP 65 far 0 45 0 - 6.2-7.2 HG2 ARG 66 - HB2 ASP 65 far 0 69 0 - 6.5-7.9 HG12 ILE 28 - HB2 ASP 65 far 0 41 0 - 8.2-9.1 HG12 ILE 28 - HE3 LYS 13 far 0 61 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 332 from cnoeabs.peaks (1.60, 2.48, 41.15 ppm; 4.26 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-4.2 321/1.8=80, 4.9=65...(12) QB ALA 62 + HB2 ASP 65 OK 61 61 100 100 2.4-3.6 9652=82, 8390/1.8=77...(10) HB ILE 11 - HE3 LYS 13 far 0 75 0 - 5.3-7.9 HB2 ARG 66 - HB2 ASP 65 far 0 74 0 - 5.5-7.1 HB2 LEU 55 - HB2 ASP 65 far 0 77 0 - 7.0-9.0 HG13 ILE 67 - HB2 ASP 65 far 0 78 0 - 7.1-7.5 HD2 LYS 58 - HB2 ASP 65 far 0 65 0 - 7.9-9.4 HB ILE 28 - HB2 ASP 65 far 0 66 0 - 8.7-9.5 HG LEU 36 - HB2 ASP 65 far 0 47 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 333 from cnoeabs.peaks (1.15, 2.48, 41.15 ppm; 4.09 A): 2 out of 10 assignments used, quality = 1.00: HG3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-3.7 3.9=100 * HG2 LYS 13 + HE3 LYS 13 OK 85 100 85 100 3.4-4.2 3.9=100 HG3 ARG 66 - HB2 ASP 65 far 0 69 0 - 5.5-6.5 QG2 THR 5 - HB2 ASP 65 far 0 71 0 - 6.7-12.4 HB VAL 14 - HE3 LYS 13 far 0 84 0 - 7.2-9.5 QD1 LEU 36 - HB2 ASP 65 far 0 78 0 - 7.2-8.5 HB2 LEU 12 - HE3 LYS 13 far 0 73 0 - 8.7-10.2 QD1 LEU 36 - HE3 LYS 13 far 0 100 0 - 9.2-12.4 HG LEU 51 - HB2 ASP 65 far 0 41 0 - 9.2-11.1 HB2 LEU 12 - HB2 ASP 65 far 0 50 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 334 from cnoeabs.peaks (1.15, 2.48, 41.15 ppm; 4.09 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.2-3.7 3.9=100 HG2 LYS 13 + HE3 LYS 13 OK 85 100 85 100 3.4-4.2 3.9=100 HG3 ARG 66 - HB2 ASP 65 far 0 69 0 - 5.5-6.5 QG2 THR 5 - HB2 ASP 65 far 0 71 0 - 6.7-12.4 HB VAL 14 - HE3 LYS 13 far 0 84 0 - 7.2-9.5 QD1 LEU 36 - HB2 ASP 65 far 0 78 0 - 7.2-8.5 HB2 LEU 12 - HE3 LYS 13 far 0 73 0 - 8.7-10.2 QD1 LEU 36 - HE3 LYS 13 far 0 100 0 - 9.2-12.4 HG LEU 51 - HB2 ASP 65 far 0 41 0 - 9.2-11.1 HB2 LEU 12 - HB2 ASP 65 far 0 50 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 335 from cnoeabs.peaks (1.48, 2.48, 41.15 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 36 - HE3 LYS 13 far 0 92 0 - 8.2-12.1 HB2 LEU 36 - HB2 ASP 65 far 0 66 0 - 9.2-10.6 HG3 LYS 58 - HB2 ASP 65 far 0 74 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 336 from cnoeabs.peaks (1.48, 2.48, 41.15 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 LYS 13 + HE3 LYS 13 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 36 - HE3 LYS 13 far 0 92 0 - 8.2-12.1 HB2 LEU 36 - HB2 ASP 65 far 0 66 0 - 9.2-10.6 HG3 LYS 58 - HB2 ASP 65 far 0 74 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 337 from cnoeabs.peaks (2.60, 2.48, 41.15 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 13 + HE3 LYS 13 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 72 - HB2 ASP 65 far 0 41 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 338 from cnoeabs.peaks (2.48, 2.48, 41.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 13 + HE3 LYS 13 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 56 56 - 100 Peak 341 from cnoeabs.peaks (5.36, 5.36, 59.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 14 + HA VAL 14 OK 100 100 - 100 Peak 343 from cnoeabs.peaks (0.50, 5.36, 59.20 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 14 + HA VAL 14 OK 100 100 100 100 2.3-2.4 3.2=100 HG12 ILE 77 - HA VAL 14 far 0 100 0 - 6.8-7.3 QD2 LEU 51 - HA VAL 14 far 0 85 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 344 from cnoeabs.peaks (0.95, 5.36, 59.20 ppm; 6.00 A): 3 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + HA VAL 14 OK 100 100 100 100 2.3-2.4 3.2=100 QG1 VAL 76 + HA VAL 14 OK 100 100 100 100 4.3-4.8 10930/3.0=98...(10) HB2 LEU 15 + HA VAL 14 OK 58 99 100 59 4.1-4.3 6150/3.6=46, ~366=20 QG1 VAL 25 - HA VAL 14 far 0 82 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 345 from cnoeabs.peaks (8.89, 5.36, 59.20 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 15 + HA VAL 14 OK 100 100 100 100 2.1-2.2 3.6=100 H ALA 24 + HA VAL 14 OK 77 82 100 94 3.6-3.9 10317=67, 4.4/10770=47...(6) H SER 105 - HA VAL 14 far 0 79 0 - 5.2-6.3 H TRP 80 - HA VAL 14 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 346 from cnoeabs.peaks (8.54, 1.12, 36.50 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 14 + HB VAL 14 OK 100 100 100 100 2.8-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 347 from cnoeabs.peaks (5.36, 1.12, 36.50 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 14 + HB VAL 14 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 348 from cnoeabs.peaks (1.12, 1.12, 36.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 14 + HB VAL 14 OK 100 100 - 100 Peak 349 from cnoeabs.peaks (0.50, 1.12, 36.50 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 14 + HB VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 77 - HB VAL 14 far 0 100 0 - 7.6-8.2 QD2 LEU 51 - HB VAL 14 far 0 85 0 - 8.6-9.0 HG3 LYS 98 - HB VAL 14 far 0 82 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 350 from cnoeabs.peaks (0.95, 1.12, 36.50 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 14 + HB VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 76 + HB VAL 14 OK 100 100 100 100 3.3-3.6 10930=94, ~10854=51...(13) HB2 LEU 15 - HB VAL 14 far 0 99 0 - 6.0-6.3 QG1 VAL 25 - HB VAL 14 far 0 82 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 352 from cnoeabs.peaks (8.54, 0.50, 23.02 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.97: * H VAL 14 + QG2 VAL 14 OK 97 100 100 97 2.9-3.0 4.0=86, 6129/8813=42...(6) Violated in 0 structures by 0.00 A. Peak 353 from cnoeabs.peaks (5.36, 0.50, 23.02 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 14 + QG2 VAL 14 OK 100 100 100 100 2.3-2.4 3.2=100 HG1 THR 37 - QG2 VAL 14 far 0 100 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 354 from cnoeabs.peaks (1.12, 0.50, 23.02 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 14 + QG2 VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 13 - QG2 VAL 14 far 0 84 0 - 5.4-5.5 HG3 LYS 13 - QG2 VAL 14 far 0 84 0 - 6.0-6.3 HB2 LEU 51 - QG2 VAL 14 far 0 93 0 - 7.6-8.1 HD3 LYS 98 - QG2 VAL 14 far 0 99 0 - 8.1-9.8 HG LEU 51 - QG2 VAL 14 far 0 98 0 - 8.6-9.1 HB2 LYS 98 - QG2 VAL 14 far 0 87 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 355 from cnoeabs.peaks (0.50, 0.50, 23.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 14 + QG2 VAL 14 OK 100 100 - 100 Peak 356 from cnoeabs.peaks (0.95, 0.50, 23.02 ppm; 2.62 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 14 + QG2 VAL 14 OK 100 100 100 100 2.0-2.1 2.1=100 QG1 VAL 76 + QG2 VAL 14 OK 92 100 100 92 1.9-2.2 2.1/10854=46...(13) HB2 LEU 15 - QG2 VAL 14 far 0 99 0 - 5.8-6.0 QG1 VAL 25 - QG2 VAL 14 far 0 82 0 - 6.9-7.1 QG2 THR 74 - QG2 VAL 14 far 0 97 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 357 from cnoeabs.peaks (8.89, 0.50, 23.02 ppm; 3.90 A increased from 3.67 A): 2 out of 5 assignments used, quality = 0.90: H ALA 24 + QG2 VAL 14 OK 80 82 100 98 3.5-4.0 8937=58, 4.4/8812=54...(9) * H LEU 15 + QG2 VAL 14 OK 50 100 50 99 3.9-4.1 4.2=81, 363/2.1=73...(7) H SER 105 - QG2 VAL 14 far 0 79 0 - 5.3-6.3 H TRP 80 - QG2 VAL 14 far 0 99 0 - 6.9-7.2 H GLU 101 - QG2 VAL 14 far 0 59 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 358 from cnoeabs.peaks (8.54, 0.95, 22.15 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 14 + QG1 VAL 14 OK 100 100 100 100 3.9-3.9 4.0=100 H ILE 28 - QG1 VAL 25 far 0 37 0 - 5.8-5.9 H GLU 56 - QG1 VAL 25 far 0 51 0 - 7.7-8.1 H ILE 67 - QG1 VAL 25 far 0 50 0 - 7.9-8.2 H SER 9 - QG1 VAL 25 far 0 26 0 - 8.4-8.7 H VAL 14 - QG1 VAL 25 far 0 51 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 359 from cnoeabs.peaks (5.36, 0.95, 22.15 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 14 + QG1 VAL 14 OK 100 100 100 100 2.3-2.4 3.2=100 HG1 THR 37 - QG1 VAL 25 poor 18 50 35 - 3.4-4.6 HA VAL 14 - QG1 VAL 25 far 0 51 0 - 8.8-9.0 HG1 THR 37 - QG1 VAL 14 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 360 from cnoeabs.peaks (1.12, 0.95, 22.15 ppm; 3.30 A): 1 out of 19 assignments used, quality = 1.00: * HB VAL 14 + QG1 VAL 14 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 36 - QG1 VAL 25 far 0 36 0 - 4.2-4.5 HG LEU 51 - QG1 VAL 25 far 0 47 0 - 4.8-5.3 HG3 LYS 13 - QG1 VAL 25 far 0 36 0 - 5.5-6.4 HB2 LEU 51 - QG1 VAL 25 far 0 43 0 - 6.0-6.3 HG2 LYS 13 - QG1 VAL 25 far 0 36 0 - 6.0-6.5 QG2 THR 8 - QG1 VAL 25 far 0 24 0 - 6.3-6.6 HD3 LYS 52 - QG2 THR 74 far 0 30 0 - 7.0-7.8 HG2 LYS 13 - QG1 VAL 14 far 0 84 0 - 7.2-7.4 HG3 LYS 13 - QG1 VAL 14 far 0 84 0 - 7.7-7.8 HG3 ARG 66 - QG1 VAL 25 far 0 49 0 - 8.3-8.6 HD3 LYS 98 - QG1 VAL 14 far 0 99 0 - 8.3-10.3 HG LEU 51 - QG2 THR 74 far 0 50 0 - 8.8-9.3 HB2 LEU 51 - QG2 THR 74 far 0 45 0 - 8.9-9.4 HB2 LEU 51 - QG1 VAL 14 far 0 93 0 - 9.0-9.5 HB2 LYS 98 - QG1 VAL 14 far 0 87 0 - 9.1-9.9 HD3 LYS 98 - QG2 THR 74 far 0 52 0 - 9.2-10.5 HB VAL 14 - QG1 VAL 25 far 0 51 0 - 9.8-10.1 HD3 LYS 52 - QG1 VAL 25 far 0 28 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 361 from cnoeabs.peaks (0.50, 0.95, 22.15 ppm; 3.03 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 14 + QG1 VAL 14 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 51 - QG1 VAL 25 far 0 37 0 - 3.7-4.2 HG12 ILE 77 - QG1 VAL 14 far 0 100 0 - 4.7-5.2 HG12 ILE 77 - QG2 THR 74 far 0 54 0 - 6.4-6.7 QD2 LEU 51 - QG2 THR 74 far 0 40 0 - 6.5-7.0 QG2 VAL 14 - QG1 VAL 25 far 0 51 0 - 6.9-7.1 QD2 LEU 51 - QG1 VAL 14 far 0 85 0 - 7.0-7.4 QG2 VAL 14 - QG2 THR 74 far 0 54 0 - 7.9-8.2 HG3 LYS 98 - QG1 VAL 14 far 0 82 0 - 8.2-11.4 HB2 LYS 52 - QG1 VAL 25 far 0 34 0 - 8.9-9.8 HB2 LYS 52 - QG2 THR 74 far 0 36 0 - 9.4-10.2 HG3 LYS 98 - QG2 THR 74 far 0 38 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 362 from cnoeabs.peaks (0.95, 0.95, 22.15 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG1 VAL 14 + QG1 VAL 14 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 49 49 - 100 QG1 VAL 25 + QG1 VAL 25 OK 36 36 - 100 Peak 363 from cnoeabs.peaks (8.89, 0.95, 22.15 ppm; 3.77 A): 1 out of 7 assignments used, quality = 0.95: * H LEU 15 + QG1 VAL 14 OK 95 100 100 95 2.3-2.9 4.2=73, 8881/8121=44...(9) H SER 105 - QG1 VAL 14 far 0 79 0 - 4.4-5.3 H ALA 24 - QG1 VAL 14 far 0 82 0 - 5.1-5.3 H TRP 80 - QG1 VAL 14 far 0 99 0 - 5.7-6.5 H ALA 24 - QG1 VAL 25 far 0 36 0 - 6.0-6.1 H TRP 80 - QG2 THR 74 far 0 51 0 - 7.3-8.0 H GLU 101 - QG1 VAL 14 far 0 59 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 365 from cnoeabs.peaks (4.96, 4.96, 52.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HA LEU 15 OK 100 100 - 100 Peak 366 from cnoeabs.peaks (0.96, 4.96, 52.71 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + HA LEU 15 OK 100 100 100 100 2.6-2.7 2.9=100 QG1 VAL 14 + HA LEU 15 OK 46 99 60 78 3.5-4.0 363/3.0=57, 8974/3.6=39...(4) QG1 VAL 76 - HA LEU 15 far 0 96 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 367 from cnoeabs.peaks (1.23, 4.96, 52.71 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + HA LEU 15 OK 100 100 100 100 3.0-3.0 2.9=100 HG13 ILE 23 - HA LEU 15 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 368 from cnoeabs.peaks (0.84, 4.96, 52.71 ppm; 4.62 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 15 + HA LEU 15 OK 100 100 100 100 2.2-2.5 4.3=100 QD1 LEU 17 - HA LEU 15 far 0 100 0 - 5.3-6.3 QD2 LEU 17 - HA LEU 15 far 0 100 0 - 5.5-6.1 QD1 LEU 109 - HA LEU 15 far 0 100 0 - 5.9-13.6 QG1 VAL 103 - HA LEU 15 far 0 77 0 - 6.3-6.8 QG2 ILE 23 - HA LEU 15 far 0 61 0 - 6.5-6.9 QG2 VAL 102 - HA LEU 15 far 0 100 0 - 8.9-9.3 QD1 LEU 12 - HA LEU 15 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 369 from cnoeabs.peaks (0.12, 4.96, 52.71 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + HA LEU 15 OK 100 100 100 100 3.5-3.8 4.0=100 QB ALA 22 - HA LEU 15 far 0 99 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 370 from cnoeabs.peaks (0.44, 4.96, 52.71 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 15 + HA LEU 15 OK 100 100 100 100 2.6-3.1 405=100, 404/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 371 from cnoeabs.peaks (9.17, 4.96, 52.71 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HA LEU 15 OK 100 100 100 100 2.1-2.2 3.6=100 HE1 TRP 80 - HA LEU 15 far 0 81 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 373 from cnoeabs.peaks (4.96, 0.96, 41.65 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.6-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 374 from cnoeabs.peaks (0.96, 0.96, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 15 + HB2 LEU 15 OK 100 100 - 100 Peak 375 from cnoeabs.peaks (1.23, 0.96, 41.65 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + HB2 LEU 15 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 23 - HB2 LEU 15 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 376 from cnoeabs.peaks (0.84, 0.96, 41.65 ppm; 4.00 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.4-2.7 3.0=100 QD1 LEU 17 - HB2 LEU 15 far 0 100 0 - 4.4-5.6 QD1 LEU 109 - HB2 LEU 15 far 0 100 0 - 4.7-14.9 QD2 LEU 17 - HB2 LEU 15 far 0 100 0 - 5.5-6.0 QG2 ILE 23 - HB2 LEU 15 far 0 61 0 - 5.8-6.2 QG1 VAL 103 - HB2 LEU 15 far 0 77 0 - 7.0-7.5 QD1 LEU 12 - HB2 LEU 15 far 0 100 0 - 8.6-8.9 QG2 VAL 25 - HB2 LEU 15 far 0 100 0 - 9.0-9.5 QG2 VAL 102 - HB2 LEU 15 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 377 from cnoeabs.peaks (0.12, 0.96, 41.65 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + HB2 LEU 15 OK 100 100 100 100 2.0-2.4 3.1=100 QB ALA 22 + HB2 LEU 15 OK 99 99 100 100 2.8-3.4 8127=95, 8128/1.8=88...(10) Violated in 0 structures by 0.00 A. Peak 378 from cnoeabs.peaks (0.44, 0.96, 41.65 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + HB2 LEU 15 OK 100 100 100 100 3.1-3.2 3.1=100 QD2 LEU 51 - HB2 LEU 15 far 0 65 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 380 from cnoeabs.peaks (8.89, 1.23, 41.65 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.7-2.9 4.0=100 H SER 105 - HB3 LEU 15 far 0 79 0 - 5.9-6.7 H ALA 24 - HB3 LEU 15 far 0 82 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 381 from cnoeabs.peaks (4.96, 1.23, 41.65 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + HB3 LEU 15 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 382 from cnoeabs.peaks (0.96, 1.23, 41.65 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + HB3 LEU 15 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 14 - HB3 LEU 15 far 0 99 0 - 4.5-4.7 QG1 VAL 76 - HB3 LEU 15 far 0 96 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 383 from cnoeabs.peaks (1.23, 1.23, 41.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 15 + HB3 LEU 15 OK 100 100 - 100 Peak 384 from cnoeabs.peaks (0.84, 1.23, 41.65 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 15 + HB3 LEU 15 OK 100 100 100 100 3.0-3.0 3.0=100 QD1 LEU 17 + HB3 LEU 15 OK 39 100 40 97 3.0-4.2 8126/8128=52, 391=34...(15) QD2 LEU 17 - HB3 LEU 15 far 0 100 0 - 4.3-4.8 QD1 LEU 109 - HB3 LEU 15 far 0 100 0 - 4.8-15.4 QG2 ILE 23 - HB3 LEU 15 far 0 61 0 - 5.8-6.4 QG1 VAL 103 - HB3 LEU 15 far 0 77 0 - 8.3-8.8 QD1 LEU 12 - HB3 LEU 15 far 0 100 0 - 9.2-9.8 QG2 VAL 25 - HB3 LEU 15 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 385 from cnoeabs.peaks (0.12, 1.23, 41.65 ppm; 3.54 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.3-2.7 3.1=100 QB ALA 22 + HB3 LEU 15 OK 99 99 100 100 2.4-3.2 8128=99, 8127/1.8=76...(9) Violated in 0 structures by 0.00 A. Peak 386 from cnoeabs.peaks (0.44, 1.23, 41.65 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 15 + HB3 LEU 15 OK 100 100 100 100 2.1-2.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 389 from cnoeabs.peaks (4.96, 0.84, 25.81 ppm; 5.67 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 15 + HG LEU 15 OK 100 100 100 100 2.2-2.5 4.3=100 HA LEU 15 + QD1 LEU 17 OK 23 100 25 94 5.3-6.3 ~11249=54, ~10285=49...(5) Violated in 0 structures by 0.00 A. Peak 390 from cnoeabs.peaks (0.96, 0.84, 25.81 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 15 + HG LEU 15 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LEU 15 - QD1 LEU 17 far 0 100 0 - 4.4-5.6 QG1 VAL 14 - HG LEU 15 far 0 99 0 - 5.5-5.9 QG1 VAL 14 - QD1 LEU 17 far 0 99 0 - 5.7-6.5 QG1 VAL 76 - QD1 LEU 17 far 0 95 0 - 7.6-8.5 QG1 VAL 76 - HG LEU 15 far 0 96 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 391 from cnoeabs.peaks (1.23, 0.84, 25.81 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 15 + HG LEU 15 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 15 + QD1 LEU 17 OK 84 100 85 99 3.0-4.2 8128/8126=62, ~10210=35...(15) HG13 ILE 23 - QD1 LEU 17 far 0 100 0 - 7.8-8.7 HD2 LYS 84 - QD1 LEU 17 far 0 86 0 - 8.7-11.4 HG2 LYS 84 - QD1 LEU 17 far 0 92 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 392 from cnoeabs.peaks (0.84, 0.84, 25.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 15 + HG LEU 15 OK 100 100 - 100 QD1 LEU 17 + QD1 LEU 17 OK 99 99 - 100 Peak 393 from cnoeabs.peaks (0.12, 0.84, 25.81 ppm; 3.22 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 15 + HG LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 22 + QD1 LEU 17 OK 67 99 70 97 3.0-3.5 8126=75, 8135/474=38...(11) QD1 LEU 15 - QD1 LEU 17 far 5 100 5 - 3.1-4.2 QB ALA 22 - HG LEU 15 far 0 99 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 394 from cnoeabs.peaks (0.44, 0.84, 25.81 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + HG LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 15 + QD1 LEU 17 OK 97 100 100 97 2.3-3.5 11251/2.1=44...(15) Violated in 0 structures by 0.00 A. Peak 396 from cnoeabs.peaks (8.89, 0.12, 23.78 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 15 + QD1 LEU 15 OK 100 100 100 100 4.2-4.5 4.8=100 H SER 105 - QD1 LEU 15 far 0 79 0 - 5.1-6.1 H ALA 24 - QD1 LEU 15 far 0 82 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 397 from cnoeabs.peaks (4.96, 0.12, 23.78 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 15 + QD1 LEU 15 OK 100 100 100 100 3.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 398 from cnoeabs.peaks (0.96, 0.12, 23.78 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.0-2.4 3.1=100 QG1 VAL 14 - QD1 LEU 15 far 0 99 0 - 5.6-5.9 QG1 VAL 76 - QD1 LEU 15 far 0 96 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 399 from cnoeabs.peaks (1.23, 0.12, 23.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.3-2.7 3.1=100 HG13 ILE 23 - QD1 LEU 15 far 0 100 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 400 from cnoeabs.peaks (0.84, 0.12, 23.78 ppm; 2.99 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 15 + QD1 LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 109 - QD1 LEU 15 far 5 100 5 - 1.9-11.6 QD2 LEU 17 - QD1 LEU 15 far 5 100 5 - 3.1-4.2 QD1 LEU 17 - QD1 LEU 15 far 5 100 5 - 3.1-4.2 QG2 ILE 23 - QD1 LEU 15 far 0 61 0 - 6.5-7.0 QG1 VAL 103 - QD1 LEU 15 far 0 77 0 - 6.7-7.4 QD1 LEU 12 - QD1 LEU 15 far 0 100 0 - 8.7-9.1 QG2 VAL 25 - QD1 LEU 15 far 0 100 0 - 8.8-9.4 QG2 ILE 11 - QD1 LEU 15 far 0 99 0 - 9.7-10.4 QG2 VAL 102 - QD1 LEU 15 far 0 100 0 - 9.7-10.3 QD1 LEU 51 - QD1 LEU 15 far 0 96 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 401 from cnoeabs.peaks (0.12, 0.12, 23.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 15 + QD1 LEU 15 OK 100 100 - 100 Peak 402 from cnoeabs.peaks (0.44, 0.12, 23.78 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + QD1 LEU 15 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 51 - QD1 LEU 15 far 0 65 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 404 from cnoeabs.peaks (8.89, 0.44, 23.32 ppm; 4.40 A increased from 4.14 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 15 + QD2 LEU 15 OK 100 100 100 100 4.2-4.4 3.0/405=79, 4.8=78...(8) H SER 105 - QD2 LEU 15 far 0 79 0 - 4.6-5.4 H TRP 80 - HG3 LYS 98 far 0 36 0 - 7.6-11.0 H ALA 24 - QD2 LEU 15 far 0 82 0 - 8.2-8.6 Violated in 1 structures by 0.00 A. Peak 405 from cnoeabs.peaks (4.96, 0.44, 23.32 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.98: * HA LEU 15 + QD2 LEU 15 OK 98 100 100 98 2.6-3.1 370=91, 3.0/404=40...(7) Violated in 0 structures by 0.00 A. Peak 406 from cnoeabs.peaks (0.96, 0.44, 23.32 ppm; 3.29 A increased from 3.10 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 15 + QD2 LEU 15 OK 100 100 100 100 3.1-3.2 3.1=100 QG1 VAL 14 - QD2 LEU 15 far 0 99 0 - 4.8-5.2 QG1 VAL 76 - HG3 LYS 98 far 0 33 0 - 5.9-9.2 QG1 VAL 76 - QD2 LEU 15 far 0 96 0 - 7.2-7.6 QG1 VAL 14 - HG3 LYS 98 far 0 36 0 - 8.2-11.4 QG2 THR 74 - HG3 LYS 98 far 0 37 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 407 from cnoeabs.peaks (1.23, 0.44, 23.32 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.1-2.3 3.1=100 HG13 ILE 23 - QD2 LEU 15 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 408 from cnoeabs.peaks (0.84, 0.44, 23.32 ppm; 2.75 A): 3 out of 10 assignments used, quality = 1.00: * HG LEU 15 + QD2 LEU 15 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + QD2 LEU 15 OK 78 100 100 78 2.0-2.6 10210/2.1=32...(11) QD1 LEU 17 + QD2 LEU 15 OK 33 100 40 82 2.3-3.5 394=25, 2.1/11251=24...(12) QD1 LEU 109 - QD2 LEU 15 far 5 100 5 - 2.6-11.5 HD2 LYS 98 - HG3 LYS 98 far 4 27 15 - 2.3-3.0 QG2 VAL 102 - HG3 LYS 98 far 0 38 0 - 5.8-8.3 QG2 ILE 23 - QD2 LEU 15 far 0 61 0 - 6.7-7.2 QG1 VAL 103 - QD2 LEU 15 far 0 77 0 - 7.4-7.9 QD1 LEU 12 - QD2 LEU 15 far 0 100 0 - 9.5-9.9 QG2 VAL 102 - QD2 LEU 15 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 409 from cnoeabs.peaks (0.12, 0.44, 23.32 ppm; 2.65 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 15 + QD2 LEU 15 OK 100 100 100 100 1.9-2.1 2.1=100 QB ALA 22 - QD2 LEU 15 far 0 99 0 - 3.5-4.1 Violated in 0 structures by 0.00 A. Peak 410 from cnoeabs.peaks (0.44, 0.44, 23.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 15 + QD2 LEU 15 OK 100 100 - 100 HG3 LYS 98 + HG3 LYS 98 OK 21 21 - 100 Peak 411 from cnoeabs.peaks (9.17, 0.44, 23.32 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + QD2 LEU 15 OK 100 100 100 100 2.2-3.2 4.9=71, 3.6/405=69...(8) HE1 TRP 80 - QD2 LEU 15 far 0 81 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 412 from cnoeabs.peaks (9.17, 4.71, 56.06 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HA TRP 16 OK 100 100 100 100 2.9-2.9 2.9=100 HE1 TRP 80 - HA TRP 16 far 0 81 0 - 4.6-5.4 Violated in 0 structures by 0.00 A. Peak 413 from cnoeabs.peaks (4.71, 4.71, 56.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 16 + HA TRP 16 OK 100 100 - 100 HA HIS 7 + HA HIS 7 OK 55 55 - 100 Peak 414 from cnoeabs.peaks (3.13, 4.71, 56.06 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HA TRP 16 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 HIS 7 + HA HIS 7 OK 49 49 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 415 from cnoeabs.peaks (3.78, 4.71, 56.06 ppm; 5.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 16 + HA TRP 16 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 SER 105 - HA TRP 16 far 0 70 0 - 6.6-8.3 HB2 SER 105 - HA TRP 16 far 0 71 0 - 6.7-9.5 HA TRP 80 - HA TRP 16 far 0 100 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 421 from cnoeabs.peaks (6.92, 4.71, 56.06 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 17 + HA TRP 16 OK 100 100 100 100 2.1-2.2 3.6=100 HD2 HIS 7 - HA HIS 7 poor 16 45 45 80 2.4-4.8 4.6=69, 11223/3.0=31 QD PHE 41 - HA TRP 16 far 0 91 0 - 8.0-9.1 HD22 ASN 108 - HA TRP 16 far 0 71 0 - 9.0-17.0 HE22 GLN 19 - HA TRP 16 far 0 97 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 422 from cnoeabs.peaks (9.17, 3.13, 29.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.8-2.9 4.0=100 HE1 TRP 80 - HB2 TRP 16 far 0 81 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 423 from cnoeabs.peaks (4.71, 3.13, 29.83 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 16 + HB2 TRP 16 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASN 108 - HB2 TRP 16 far 0 91 0 - 7.7-16.1 HA ILE 90 - HB2 TRP 16 far 0 79 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 424 from cnoeabs.peaks (3.13, 3.13, 29.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + HB2 TRP 16 OK 100 100 - 100 Peak 425 from cnoeabs.peaks (3.78, 3.13, 29.83 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 16 + HB2 TRP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 105 - HB2 TRP 16 far 0 71 0 - 5.1-8.9 HB3 SER 105 - HB2 TRP 16 far 0 70 0 - 5.5-7.7 HA TRP 80 - HB2 TRP 16 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 426 from cnoeabs.peaks (7.16, 3.13, 29.83 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HD1 TRP 16 + HB2 TRP 16 OK 100 100 100 100 2.6-2.7 3.9=100 QD PHE 104 - HB2 TRP 16 far 0 95 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 427 from cnoeabs.peaks (7.68, 3.13, 29.83 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HB2 TRP 16 OK 100 100 100 100 4.1-4.2 4.2=100 HD21 ASN 108 - HB2 TRP 16 far 0 59 0 - 8.3-15.0 H GLU 94 - HB2 TRP 16 far 0 70 0 - 8.5-9.9 QD PHE 79 - HB2 TRP 16 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 432 from cnoeabs.peaks (9.17, 3.78, 29.83 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.3-2.4 4.0=100 HE1 TRP 80 - HB3 TRP 16 far 0 81 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 433 from cnoeabs.peaks (4.71, 3.78, 29.83 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.6-2.7 3.0=100 HA ASN 108 - HB3 TRP 16 far 0 91 0 - 9.3-16.0 HA ILE 90 - HB3 TRP 16 far 0 79 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 434 from cnoeabs.peaks (3.13, 3.78, 29.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HB3 TRP 16 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 99 - HB3 TRP 16 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 435 from cnoeabs.peaks (3.78, 3.78, 29.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 16 + HB3 TRP 16 OK 100 100 - 100 Peak 436 from cnoeabs.peaks (7.16, 3.78, 29.83 ppm; 4.20 A): 2 out of 2 assignments used, quality = 1.00: * HD1 TRP 16 + HB3 TRP 16 OK 100 100 100 100 3.6-3.8 3.9=100 QD PHE 104 + HB3 TRP 16 OK 88 95 100 93 2.9-3.4 2.2/8838=60...(8) Violated in 0 structures by 0.00 A. Peak 437 from cnoeabs.peaks (7.68, 3.78, 29.83 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HB3 TRP 16 OK 100 100 100 100 2.5-2.9 4.2=100 QD PHE 79 - HB3 TRP 16 far 0 100 0 - 8.2-9.5 H GLU 94 - HB3 TRP 16 far 0 70 0 - 8.2-9.5 HD21 ASN 108 - HB3 TRP 16 far 0 59 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 442 from cnoeabs.peaks (6.92, 5.05, 52.91 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 17 + HA LEU 17 OK 100 100 100 100 2.9-2.9 3.0=100 HD22 ASN 108 - HA LEU 17 far 0 71 0 - 5.1-17.2 QD PHE 41 - HA LEU 17 far 0 91 0 - 7.3-8.2 HE22 GLN 19 - HA LEU 17 far 0 97 0 - 8.1-11.0 HD2 HIS 7 - HA GLN 27 far 0 32 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 443 from cnoeabs.peaks (5.05, 5.05, 52.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HA LEU 17 OK 100 100 - 100 HA GLN 27 + HA GLN 27 OK 41 41 - 100 Peak 444 from cnoeabs.peaks (1.86, 5.05, 52.91 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 17 + HA LEU 17 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 GLN 89 - HA LEU 17 far 0 100 0 - 8.6-14.3 HB3 LEU 12 - HA GLN 27 far 0 56 0 - 9.7-10.0 HB2 GLU 110 - HA LEU 17 far 0 73 0 - 9.7-21.1 Violated in 0 structures by 0.00 A. Peak 445 from cnoeabs.peaks (2.36, 5.05, 52.91 ppm; 4.62 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + HA LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASP 26 + HA GLN 27 OK 26 29 100 91 4.5-4.7 6324/2.9=55, ~6322=43...(7) HG3 GLN 19 - HA LEU 17 far 0 75 0 - 8.0-9.4 HB2 PHE 41 - HA LEU 17 far 0 91 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 446 from cnoeabs.peaks (1.38, 5.05, 52.91 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 17 + HA LEU 17 OK 100 100 100 100 2.7-2.9 2.1/448=88, 4.3=79...(11) HG13 ILE 11 + HA GLN 27 OK 20 27 100 76 3.9-4.0 5.0/8065=35, 8742/3.6=26...(6) HD3 LYS 58 - HA GLN 27 far 0 45 0 - 8.7-9.1 HD3 LYS 84 - HA LEU 17 far 0 98 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 447 from cnoeabs.peaks (0.84, 5.05, 52.91 ppm; 3.11 A): 1 out of 12 assignments used, quality = 0.99: QD2 LEU 17 + HA LEU 17 OK 99 100 100 99 2.1-2.6 483=86, 2.1/475=43...(13) QD1 LEU 109 - HA LEU 17 far 0 100 0 - 3.8-15.0 ! QD1 LEU 17 - HA LEU 17 far 0 100 0 - 3.8-3.9 HG LEU 15 - HA LEU 17 far 0 100 0 - 5.9-6.5 QG2 ILE 11 - HA GLN 27 far 0 51 0 - 6.3-6.4 QG2 VAL 25 - HA GLN 27 far 0 53 0 - 6.8-6.9 QG1 VAL 6 - HA GLN 27 far 0 55 0 - 7.0-9.9 QG2 VAL 6 - HA GLN 27 far 0 56 0 - 7.2-8.9 QD1 LEU 51 - HA GLN 27 far 0 46 0 - 7.8-8.1 QD1 LEU 12 - HA GLN 27 far 0 54 0 - 8.3-8.7 QG2 ILE 23 - HA LEU 17 far 0 71 0 - 9.5-9.9 QG1 VAL 103 - HA GLN 27 far 0 31 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 448 from cnoeabs.peaks (0.84, 5.05, 52.91 ppm; 3.11 A): 1 out of 12 assignments used, quality = 0.99: * QD2 LEU 17 + HA LEU 17 OK 99 100 100 99 2.1-2.6 483=86, 2.1/475=43...(13) QD1 LEU 109 - HA LEU 17 far 0 100 0 - 3.8-15.0 QD1 LEU 17 - HA LEU 17 far 0 100 0 - 3.8-3.9 HG LEU 15 - HA LEU 17 far 0 100 0 - 5.9-6.5 QG2 ILE 11 - HA GLN 27 far 0 54 0 - 6.3-6.4 QG2 VAL 25 - HA GLN 27 far 0 56 0 - 6.8-6.9 QG1 VAL 6 - HA GLN 27 far 0 56 0 - 7.0-9.9 QG2 VAL 6 - HA GLN 27 far 0 55 0 - 7.2-8.9 QD1 LEU 51 - HA GLN 27 far 0 51 0 - 7.8-8.1 QD1 LEU 12 - HA GLN 27 far 0 56 0 - 8.3-8.7 QG2 ILE 23 - HA LEU 17 far 0 57 0 - 9.5-9.9 QG1 VAL 103 - HA GLN 27 far 0 39 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 449 from cnoeabs.peaks (8.40, 5.05, 52.91 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 18 + HA LEU 17 OK 100 100 100 100 2.6-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 451 from cnoeabs.peaks (5.05, 1.86, 42.84 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 17 + HB2 LEU 17 OK 100 100 100 100 2.5-2.7 3.0=100 HA GLN 27 - HB3 LEU 12 far 0 68 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 452 from cnoeabs.peaks (1.86, 1.86, 42.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + HB2 LEU 17 OK 100 100 - 100 HB3 LEU 12 + HB3 LEU 12 OK 88 88 - 100 Peak 453 from cnoeabs.peaks (2.36, 1.86, 42.84 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 17 + HB2 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB3 LEU 12 far 0 87 0 - 5.9-6.2 HG3 GLN 19 - HB2 LEU 17 far 0 75 0 - 5.9-8.1 HB2 PHE 41 - HB2 LEU 17 far 0 91 0 - 7.7-9.8 HB3 ASP 26 - HB3 LEU 12 far 0 50 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 454 from cnoeabs.peaks (1.38, 1.86, 42.84 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 17 + HB2 LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HG13 ILE 11 - HB3 LEU 12 far 0 47 0 - 7.4-7.6 HD3 LYS 84 - HB2 LEU 17 far 0 98 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 455 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 4 out of 12 assignments used, quality = 1.00: * QD1 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.3-2.7 3.1=88, 475/3.0=33...(10) QD2 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.0-2.3 3.1=88, 447/3.0=45...(10) QD1 LEU 12 + HB3 LEU 12 OK 68 86 80 99 3.1-3.1 3.1=90, 227/1.8=71...(8) QG2 VAL 102 + HB3 LEU 12 OK 46 88 55 94 2.8-3.5 10212/3.1=44...(15) QG2 ILE 11 - HB3 LEU 12 far 0 82 0 - 4.0-4.2 QG2 VAL 25 - HB3 LEU 12 far 0 85 0 - 4.4-4.8 QD1 LEU 109 - HB2 LEU 17 far 0 100 0 - 4.5-17.2 QG2 ILE 23 - HB3 LEU 12 far 0 57 0 - 6.3-6.6 QG1 VAL 103 - HB3 LEU 12 far 0 54 0 - 6.6-6.9 QD1 LEU 51 - HB3 LEU 12 far 0 75 0 - 6.7-7.3 HG LEU 15 - HB2 LEU 17 far 0 100 0 - 7.5-8.0 QG2 ILE 23 - HB2 LEU 17 far 0 71 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 456 from cnoeabs.peaks (0.84, 1.86, 42.84 ppm; 3.00 A): 4 out of 12 assignments used, quality = 1.00: * QD2 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.0-2.3 3.1=88, 448/3.0=45...(10) QD1 LEU 17 + HB2 LEU 17 OK 98 100 100 98 2.3-2.7 3.1=88, 475/3.0=33...(10) QD1 LEU 12 + HB3 LEU 12 OK 70 88 80 99 3.1-3.1 3.1=90, 227/1.8=72...(8) QG2 VAL 102 + HB3 LEU 12 OK 46 88 55 94 2.8-3.5 10212/3.1=44...(15) QG2 ILE 11 - HB3 LEU 12 far 0 87 0 - 4.0-4.2 QG2 VAL 25 - HB3 LEU 12 far 0 88 0 - 4.4-4.8 QD1 LEU 109 - HB2 LEU 17 far 0 100 0 - 4.5-17.2 QG2 ILE 23 - HB3 LEU 12 far 0 45 0 - 6.3-6.6 QG1 VAL 103 - HB3 LEU 12 far 0 65 0 - 6.6-6.9 QD1 LEU 51 - HB3 LEU 12 far 0 83 0 - 6.7-7.3 HG LEU 15 - HB2 LEU 17 far 0 100 0 - 7.5-8.0 QG2 ILE 23 - HB2 LEU 17 far 0 57 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 457 from cnoeabs.peaks (8.40, 1.86, 42.84 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + HB2 LEU 17 OK 100 100 100 100 1.9-2.1 4.6=100 H VAL 103 + HB3 LEU 12 OK 60 67 100 89 3.8-4.2 3.5/11265=66, 7288=33...(5) H ALA 73 - HB3 LEU 12 far 0 77 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 459 from cnoeabs.peaks (5.05, 2.36, 42.84 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 460 from cnoeabs.peaks (1.86, 2.36, 42.84 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 89 - HB3 LEU 17 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 461 from cnoeabs.peaks (2.36, 2.36, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 17 + HB3 LEU 17 OK 100 100 - 100 Peak 462 from cnoeabs.peaks (1.38, 2.36, 42.84 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.5-2.7 3.0=100 HD3 LYS 84 - HB3 LEU 17 far 0 98 0 - 8.1-11.1 HG3 LYS 84 - HB3 LEU 17 far 0 99 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 463 from cnoeabs.peaks (0.84, 2.36, 42.84 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.1-2.4 3.1=100 QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 109 - HB3 LEU 17 far 0 100 0 - 5.4-17.2 HG LEU 15 - HB3 LEU 17 far 0 100 0 - 6.7-7.3 QG2 ILE 23 - HB3 LEU 17 far 0 71 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 464 from cnoeabs.peaks (0.84, 2.36, 42.84 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 17 + HB3 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.1-2.4 3.1=100 QD1 LEU 109 - HB3 LEU 17 far 0 100 0 - 5.4-17.2 HG LEU 15 - HB3 LEU 17 far 0 100 0 - 6.7-7.3 QG2 ILE 23 - HB3 LEU 17 far 0 57 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 465 from cnoeabs.peaks (8.40, 2.36, 42.84 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 18 + HB3 LEU 17 OK 100 100 100 100 3.3-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 466 from cnoeabs.peaks (6.92, 1.38, 26.78 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 17 + HG LEU 17 OK 100 100 100 100 3.0-3.4 6186=78, 482/2.1=72...(11) QD PHE 41 - HG LEU 17 far 0 91 0 - 5.0-6.4 HD22 ASN 108 - HG LEU 17 far 0 71 0 - 5.4-17.8 HE21 GLN 72 - HG13 ILE 11 far 0 27 0 - 8.2-8.5 HD2 HIS 7 - HG13 ILE 11 far 0 28 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 467 from cnoeabs.peaks (5.05, 1.38, 26.78 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 17 + HG LEU 17 OK 100 100 100 100 2.7-2.9 4.3=94, 447/2.1=93...(11) HA GLN 27 + HG13 ILE 11 OK 25 35 100 70 3.9-4.0 8065/5.0=39...(6) HA PRO 35 - HG13 ILE 11 far 0 48 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 468 from cnoeabs.peaks (1.86, 1.38, 26.78 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 17 + HG LEU 17 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 103 - HG13 ILE 11 far 0 46 0 - 7.2-7.8 HB3 LEU 12 - HG13 ILE 11 far 0 49 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 469 from cnoeabs.peaks (2.36, 1.38, 26.78 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 17 + HG LEU 17 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 ASP 26 - HG13 ILE 11 poor 17 25 70 - 3.8-4.4 HB2 PHE 41 - HG LEU 17 far 0 91 0 - 7.4-9.9 HG3 GLN 19 - HG LEU 17 far 0 75 0 - 8.5-10.8 HB2 GLU 101 - HG13 ILE 11 far 0 47 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 470 from cnoeabs.peaks (1.38, 1.38, 26.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 17 + HG LEU 17 OK 100 100 - 100 HG13 ILE 11 + HG13 ILE 11 OK 23 23 - 100 Peak 471 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 11 - HG13 ILE 11 far 0 44 0 - 3.2-3.2 QD1 LEU 109 - HG LEU 17 far 0 100 0 - 3.9-15.9 HG LEU 15 - HG LEU 17 far 0 100 0 - 4.5-5.1 QG2 VAL 25 - HG13 ILE 11 far 0 46 0 - 6.7-6.9 QG1 VAL 103 - HG13 ILE 11 far 0 27 0 - 7.0-7.5 QD1 LEU 12 - HG13 ILE 11 far 0 47 0 - 7.4-7.7 QG2 ILE 23 - HG LEU 17 far 0 71 0 - 7.9-8.4 QD1 LEU 51 - HG13 ILE 11 far 0 40 0 - 8.6-8.9 QG2 VAL 102 - HG13 ILE 11 far 0 49 0 - 8.8-9.2 QG1 VAL 6 - HG13 ILE 11 far 0 48 0 - 9.1-12.3 QG2 VAL 6 - HG13 ILE 11 far 0 49 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 472 from cnoeabs.peaks (0.84, 1.38, 26.78 ppm; 2.91 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 17 + HG LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 11 - HG13 ILE 11 far 0 47 0 - 3.2-3.2 QD1 LEU 109 - HG LEU 17 far 0 100 0 - 3.9-15.9 HG LEU 15 - HG LEU 17 far 0 100 0 - 4.5-5.1 QG2 VAL 25 - HG13 ILE 11 far 0 49 0 - 6.7-6.9 QG1 VAL 103 - HG13 ILE 11 far 0 33 0 - 7.0-7.5 QD1 LEU 12 - HG13 ILE 11 far 0 49 0 - 7.4-7.7 QG2 ILE 23 - HG LEU 17 far 0 57 0 - 7.9-8.4 QD1 LEU 51 - HG13 ILE 11 far 0 45 0 - 8.6-8.9 QG2 VAL 102 - HG13 ILE 11 far 0 49 0 - 8.8-9.2 QG1 VAL 6 - HG13 ILE 11 far 0 49 0 - 9.1-12.3 QG2 VAL 6 - HG13 ILE 11 far 0 48 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 473 from cnoeabs.peaks (8.40, 1.38, 26.78 ppm; 5.52 A): 1 out of 2 assignments used, quality = 0.99: * H ASP 18 + HG LEU 17 OK 99 100 100 99 4.3-4.6 3.6/446=72, 4.6/466=69...(5) H VAL 103 - HG13 ILE 11 far 0 34 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 474 from cnoeabs.peaks (6.92, 0.84, 25.77 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.89: QD PHE 41 + QD1 LEU 17 OK 89 91 100 98 2.7-3.6 2.2/11146=54...(12) ! H LEU 17 - QD1 LEU 17 far 10 100 10 - 3.4-4.1 HD22 ASN 108 - QD1 LEU 17 far 0 71 0 - 3.9-16.8 HD22 ASN 108 - HG LEU 15 far 0 70 0 - 5.7-13.7 H LEU 17 - HG LEU 15 far 0 100 0 - 6.0-6.7 HE22 GLN 19 - QD1 LEU 17 far 0 97 0 - 8.0-9.6 QD PHE 41 - HG LEU 15 far 0 90 0 - 8.3-9.0 Violated in 2 structures by 0.00 A. Peak 475 from cnoeabs.peaks (5.05, 0.84, 25.77 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 17 + QD1 LEU 17 OK 100 100 100 100 3.8-3.9 4.0=97, 447/2.1=89...(14) HA LEU 17 - HG LEU 15 far 0 100 0 - 5.9-6.5 HA PHE 40 - QD1 LEU 17 far 0 85 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 476 from cnoeabs.peaks (1.86, 0.84, 25.77 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.3-2.7 3.1=100 HB2 LEU 17 - HG LEU 15 far 0 100 0 - 7.5-8.0 HB2 GLU 110 - QD1 LEU 17 far 0 73 0 - 7.8-19.7 HB3 ARG 44 - QD1 LEU 17 far 0 84 0 - 7.9-8.9 HB3 GLU 110 - QD1 LEU 17 far 0 77 0 - 8.0-18.5 HB VAL 103 - HG LEU 15 far 0 98 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 477 from cnoeabs.peaks (2.36, 0.84, 25.77 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.1-2.4 3.1=100 HB2 PHE 41 - QD1 LEU 17 far 0 91 0 - 4.6-6.4 HG3 GLN 19 - QD1 LEU 17 far 0 75 0 - 5.9-8.5 HB3 LEU 17 - HG LEU 15 far 0 100 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 478 from cnoeabs.peaks (1.38, 0.84, 25.77 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 17 + QD1 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 17 - HG LEU 15 far 0 100 0 - 4.5-5.1 HD3 LYS 84 - QD1 LEU 17 far 0 98 0 - 8.5-11.0 HG3 LYS 84 - QD1 LEU 17 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 479 from cnoeabs.peaks (0.84, 0.84, 25.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 HG LEU 15 + HG LEU 15 OK 99 99 - 100 Peak 480 from cnoeabs.peaks (0.84, 0.84, 25.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG LEU 15 + HG LEU 15 OK 100 100 - 100 QD1 LEU 17 + QD1 LEU 17 OK 100 100 - 100 Reference assignment not found: QD2 LEU 17 - QD1 LEU 17 Peak 481 from cnoeabs.peaks (8.40, 0.84, 25.77 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 18 + QD1 LEU 17 OK 100 100 100 100 3.9-4.3 4.9=100 H ASP 18 - HG LEU 15 far 0 100 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 482 from cnoeabs.peaks (6.92, 0.84, 22.53 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 17 + QD2 LEU 17 OK 100 100 100 100 4.0-4.3 3.0/448=81, 466/2.1=72...(11) HD22 ASN 108 - QD2 LEU 17 far 7 71 10 - 2.5-15.1 HE21 GLN 72 - QG2 VAL 102 far 0 50 0 - 4.5-4.9 QD PHE 41 - QD2 LEU 17 far 0 91 0 - 4.7-5.9 HZ PHE 99 - QG2 VAL 102 far 0 81 0 - 5.6-6.4 HE22 GLN 19 - QD2 LEU 17 far 0 97 0 - 7.5-9.7 Violated in 2 structures by 0.00 A. Peak 483 from cnoeabs.peaks (5.05, 0.84, 22.53 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.6 448=100, 475/2.1=48...(14) HA PHE 40 - QD2 LEU 17 far 0 85 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 484 from cnoeabs.peaks (1.86, 0.84, 22.53 ppm; 3.42 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.0-2.3 3.1=100 HB3 LEU 12 + QG2 VAL 102 OK 81 84 100 97 2.8-3.5 3.1/10212=39...(15) HB VAL 76 - QG2 VAL 102 far 0 79 0 - 4.0-4.4 HB VAL 103 - QG2 VAL 102 far 0 80 0 - 6.0-6.1 HB2 GLU 110 - QD2 LEU 17 far 0 73 0 - 6.5-18.0 HB3 GLU 110 - QD2 LEU 17 far 0 77 0 - 7.0-17.0 HB3 GLN 96 - QG2 VAL 102 far 0 78 0 - 7.9-8.9 HB2 GLN 89 - QD2 LEU 17 far 0 100 0 - 9.2-13.8 HB3 ARG 44 - QD2 LEU 17 far 0 84 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 485 from cnoeabs.peaks (2.36, 0.84, 22.53 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 17 + QD2 LEU 17 OK 100 100 100 100 3.1-3.2 3.1=100 HB2 GLU 101 - QG2 VAL 102 far 12 82 15 - 3.9-4.3 HG3 GLN 19 - QD2 LEU 17 far 0 75 0 - 5.8-8.9 HG2 GLU 75 - QG2 VAL 102 far 0 80 0 - 6.6-6.9 HB2 PRO 100 - QG2 VAL 102 far 0 83 0 - 6.7-6.9 HB2 PHE 41 - QD2 LEU 17 far 0 91 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 486 from cnoeabs.peaks (1.38, 0.84, 22.53 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 17 + QD2 LEU 17 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 11 - QG2 VAL 102 far 0 43 0 - 8.8-9.2 HD3 LYS 84 - QD2 LEU 17 far 0 98 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 487 from cnoeabs.peaks (0.84, 0.84, 22.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 QG2 VAL 102 + QG2 VAL 102 OK 84 84 - 100 Reference assignment not found: QD1 LEU 17 - QD2 LEU 17 Peak 488 from cnoeabs.peaks (0.84, 0.84, 22.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 17 + QD2 LEU 17 OK 100 100 - 100 QG2 VAL 102 + QG2 VAL 102 OK 84 84 - 100 Peak 489 from cnoeabs.peaks (8.40, 0.84, 22.53 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 18 + QD2 LEU 17 OK 99 100 100 99 2.2-2.9 3.6/448=69, 4.9=62...(8) H VAL 103 + QG2 VAL 102 OK 62 63 100 99 3.9-4.0 4.3=90, 3.5/2875=70...(5) H ALA 73 - QG2 VAL 102 far 0 72 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 490 from cnoeabs.peaks (8.40, 4.55, 56.94 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 18 + HA ASP 18 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 491 from cnoeabs.peaks (4.55, 4.55, 56.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HA ASP 18 OK 100 100 - 100 HA ASP 65 + HA ASP 65 OK 95 95 - 100 Peak 492 from cnoeabs.peaks (2.75, 4.55, 56.94 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASN 108 - HA ASP 18 far 0 73 0 - 8.4-21.0 Violated in 0 structures by 0.00 A. Peak 493 from cnoeabs.peaks (2.74, 4.55, 56.94 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 18 + HA ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ASP 18 + HA ASP 18 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 108 - HA ASP 18 far 0 68 0 - 8.4-21.0 Violated in 0 structures by 0.00 A. Peak 495 from cnoeabs.peaks (8.40, 2.75, 41.20 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.94: * H ASP 18 + HB2 ASP 18 OK 83 100 100 83 2.2-3.0 3.9=69, 3.6/9001=25...(4) H ASP 18 + HB3 ASP 18 OK 63 100 85 74 2.5-3.6 3.9=69, 4.6/8848=10, 4.9/8849=6 Violated in 0 structures by 0.00 A. Peak 496 from cnoeabs.peaks (4.55, 2.75, 41.20 ppm; 3.09 A increased from 2.74 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HB2 ASP 18 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 18 + HB3 ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 497 from cnoeabs.peaks (2.75, 2.75, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 Peak 498 from cnoeabs.peaks (2.74, 2.75, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Reference assignment not found: HB3 ASP 18 - HB2 ASP 18 Peak 500 from cnoeabs.peaks (8.40, 2.74, 41.20 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.94: H ASP 18 + HB2 ASP 18 OK 83 100 100 83 2.2-3.0 3.9=69, 3.6/9001=24...(4) * H ASP 18 + HB3 ASP 18 OK 63 100 85 74 2.5-3.6 3.9=69, 4.6/8848=10, 4.9/8849=6 Violated in 0 structures by 0.00 A. Peak 501 from cnoeabs.peaks (4.55, 2.74, 41.20 ppm; 3.09 A increased from 2.74 A): 2 out of 2 assignments used, quality = 1.00: * HA ASP 18 + HB3 ASP 18 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 18 + HB2 ASP 18 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 502 from cnoeabs.peaks (2.75, 2.74, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Reference assignment not found: HB2 ASP 18 - HB3 ASP 18 Peak 503 from cnoeabs.peaks (2.74, 2.74, 41.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 18 + HB3 ASP 18 OK 100 100 - 100 HB2 ASP 18 + HB2 ASP 18 OK 100 100 - 100 Peak 506 from cnoeabs.peaks (4.50, 4.50, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 19 + HA GLN 19 OK 100 100 - 100 Peak 507 from cnoeabs.peaks (2.26, 4.50, 55.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 19 + HA GLN 19 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLN 89 - HA GLN 19 far 0 96 0 - 7.1-10.8 HG3 GLN 89 - HA GLN 19 far 0 84 0 - 7.6-11.5 Violated in 0 structures by 0.00 A. Peak 508 from cnoeabs.peaks (1.98, 4.50, 55.95 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 19 + HA GLN 19 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 89 - HA GLN 19 far 0 84 0 - 8.5-12.3 HG13 ILE 90 - HA GLN 19 far 0 84 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 509 from cnoeabs.peaks (2.42, 4.50, 55.95 ppm; 3.33 A): 2 out of 3 assignments used, quality = 0.99: * HG2 GLN 19 + HA GLN 19 OK 99 100 100 99 2.5-3.3 3.8=70, 518/3.0=62...(9) HG3 GLN 19 + HA GLN 19 OK 56 75 75 99 2.4-3.7 3.8=70, 527/3.0=60...(10) HB3 ASN 20 - HA GLN 19 far 0 90 0 - 4.9-5.8 Violated in 0 structures by 0.00 A. Peak 510 from cnoeabs.peaks (2.39, 4.50, 55.95 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.93: * HG3 GLN 19 + HA GLN 19 OK 74 100 75 98 2.4-3.7 3.8=66, 544/3.0=59...(10) HG2 GLN 19 + HA GLN 19 OK 73 75 100 98 2.5-3.3 3.8=66, 543/3.0=46...(9) HB3 LEU 17 - HA GLN 19 far 0 75 0 - 5.5-6.1 HB2 GLN 81 - HA GLN 19 far 0 63 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 513 from cnoeabs.peaks (7.31, 4.50, 55.95 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 20 + HA GLN 19 OK 100 100 100 100 2.8-3.6 3.6=100 HE3 TRP 80 - HA GLN 19 far 0 99 0 - 7.8-8.8 HE22 GLN 81 - HA GLN 19 far 0 90 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 515 from cnoeabs.peaks (4.50, 2.26, 29.89 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 19 + HB2 GLN 19 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 88 - HB2 GLN 86 far 0 100 0 - 4.3-4.8 HA GLN 89 - HB2 GLN 86 far 0 99 0 - 8.1-8.7 HA ASN 68 - HB2 GLU 75 far 0 75 0 - 9.7-10.0 HA GLN 89 - HB2 GLN 19 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 516 from cnoeabs.peaks (2.26, 2.26, 29.89 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 HB2 GLN 86 + HB2 GLN 86 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 78 78 - 100 HB3 GLU 75 + HB3 GLU 75 OK 77 77 - 100 Peak 517 from cnoeabs.peaks (1.98, 2.26, 29.89 ppm; 2.55 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLN 19 + HB2 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 72 - HB2 GLU 75 far 0 75 0 - 4.6-4.9 HB2 GLN 72 - HB3 GLU 75 far 0 75 0 - 6.2-6.5 HB3 GLU 101 - HB2 GLU 75 far 0 50 0 - 6.8-7.5 HB3 GLU 101 - HB3 GLU 75 far 0 49 0 - 7.9-8.7 HB3 GLN 89 - HB2 GLN 86 far 0 83 0 - 8.0-9.6 HG13 ILE 90 - HB2 GLN 86 far 0 83 0 - 8.2-9.9 HG2 PRO 100 - HB2 GLU 75 far 0 70 0 - 9.0-9.5 HB ILE 90 - HB2 GLN 86 far 0 99 0 - 9.4-10.4 HG2 PRO 100 - HB3 GLU 75 far 0 69 0 - 9.4-10.1 HG3 PRO 100 - HB2 GLU 75 far 0 70 0 - 9.8-10.3 HG3 PRO 100 - HB3 GLU 75 far 0 69 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 518 from cnoeabs.peaks (2.42, 2.26, 29.89 ppm; 2.73 A): 1 out of 7 assignments used, quality = 0.99: * HG2 GLN 19 + HB2 GLN 19 OK 99 100 100 99 2.3-2.7 1383=84, ~544=34...(16) HG3 GLN 19 - HB2 GLN 19 poor 19 75 25 - 2.4-3.0 HE3 LYS 98 - HB3 GLU 75 far 0 67 0 - 3.7-7.1 HE2 LYS 98 - HB3 GLU 75 far 0 70 0 - 3.7-7.5 HB3 ASN 20 - HB2 GLN 19 far 0 90 0 - 3.8-5.7 HE2 LYS 98 - HB2 GLU 75 far 0 71 0 - 4.9-8.6 HE3 LYS 98 - HB2 GLU 75 far 0 68 0 - 5.0-8.3 Violated in 0 structures by 0.00 A. Peak 519 from cnoeabs.peaks (2.39, 2.26, 29.89 ppm; 2.61 A): 3 out of 8 assignments used, quality = 0.93: HG2 GLN 19 + HB2 GLN 19 OK 74 75 100 98 2.3-2.7 543=72, ~544=30, ~527=30...(16) HG2 GLU 75 + HB3 GLU 75 OK 63 67 100 94 2.4-2.7 3.0=65, 2377/3.0=30...(11) * HG3 GLN 19 + HB2 GLN 19 OK 25 100 25 98 2.4-3.0 3.0=65, 1.8/1383=60...(16) HG2 GLU 75 - HB2 GLU 75 far 0 68 0 - 3.0-3.0 HB3 LEU 17 - HB2 GLN 19 far 0 75 0 - 5.0-6.7 HB2 GLU 101 - HB2 GLU 75 far 0 40 0 - 8.3-9.2 HB2 PHE 41 - HB2 GLN 19 far 0 99 0 - 9.0-11.9 HB2 GLU 101 - HB3 GLU 75 far 0 40 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 520 from cnoeabs.peaks (7.63, 2.26, 29.89 ppm; 4.10 A): 2 out of 5 assignments used, quality = 0.82: * HE21 GLN 19 + HB2 GLN 19 OK 77 100 80 97 2.0-4.4 4.5=75, 3.5/518=75...(7) HD21 ASN 20 + HB2 GLN 19 OK 21 100 25 82 2.8-6.0 1.7/8857=43, ~8858=37...(6) H LYS 84 - HB2 GLN 86 far 0 82 0 - 6.4-6.7 H ARG 44 - HB2 GLN 19 far 0 63 0 - 8.9-9.7 HD21 ASN 108 - HB2 GLN 19 far 0 99 0 - 10.0-25.1 Violated in 4 structures by 0.02 A. Peak 522 from cnoeabs.peaks (7.31, 2.26, 29.89 ppm; 3.99 A): 4 out of 12 assignments used, quality = 0.95: QD PHE 99 + HB2 GLU 75 OK 76 77 100 99 3.5-3.8 10168/10501=47...(17) HE22 GLN 86 + HB2 GLN 86 OK 57 59 100 97 3.1-3.4 4.6=67, 7519/3.0=44...(11) QD PHE 99 + HB3 GLU 75 OK 29 76 40 96 3.8-4.5 10729=33, 10729/1.8=30...(15) * H ASN 20 + HB2 GLN 19 OK 29 100 30 97 2.2-4.3 6234=72, 531/1.8=62...(8) QE PHE 79 - HB3 GLU 75 far 0 78 0 - 6.7-7.8 QE PHE 79 - HB2 GLN 86 far 0 100 0 - 6.8-8.6 QE PHE 104 - HB2 GLU 75 far 0 80 0 - 6.9-7.8 QE PHE 79 - HB2 GLU 75 far 0 79 0 - 7.6-8.7 QE PHE 104 - HB3 GLU 75 far 0 79 0 - 7.8-8.7 HE22 GLN 81 - HB2 GLN 86 far 0 89 0 - 9.1-13.8 HE3 TRP 80 - HB2 GLN 19 far 0 99 0 - 9.6-10.2 HE22 GLN 81 - HB2 GLN 19 far 0 90 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 524 from cnoeabs.peaks (4.50, 1.98, 29.89 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLN 89 - HB3 GLN 19 far 0 100 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 525 from cnoeabs.peaks (2.26, 1.98, 29.89 ppm; 2.47 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 19 + HB3 GLN 19 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 89 - HB3 GLN 19 far 0 96 0 - 8.2-12.5 HG3 GLN 89 - HB3 GLN 19 far 0 84 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 526 from cnoeabs.peaks (1.98, 1.98, 29.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 19 + HB3 GLN 19 OK 100 100 - 100 Peak 527 from cnoeabs.peaks (2.42, 1.98, 29.89 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.75: HG3 GLN 19 + HB3 GLN 19 OK 75 75 100 100 2.3-2.5 535=100, ~1383=37...(16) ! HG2 GLN 19 - HB3 GLN 19 far 0 100 0 - 3.0-3.0 HB3 ASN 20 - HB3 GLN 19 far 0 90 0 - 3.8-6.3 Violated in 0 structures by 0.00 A. Peak 528 from cnoeabs.peaks (2.39, 1.98, 29.89 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 19 + HB3 GLN 19 OK 100 100 100 100 2.3-2.5 544=100, ~1383=37...(16) HG2 GLN 19 - HB3 GLN 19 far 0 75 0 - 3.0-3.0 HB3 LEU 17 - HB3 GLN 19 far 0 75 0 - 6.3-7.4 HB2 PHE 41 - HB3 GLN 19 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 531 from cnoeabs.peaks (7.31, 1.98, 29.89 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 20 + HB3 GLN 19 OK 100 100 100 100 3.1-4.5 4.6=94, 6234/1.8=79...(7) HE22 GLN 81 - HB3 GLN 19 far 0 90 0 - 8.4-14.1 HE3 TRP 80 - HB3 GLN 19 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 533 from cnoeabs.peaks (4.50, 2.42, 33.69 ppm; 3.07 A): 2 out of 5 assignments used, quality = 0.92: * HA GLN 19 + HG2 GLN 19 OK 82 100 85 96 2.5-3.3 3.8=55, 3.0/518=53...(9) HA GLN 19 + HG3 GLN 19 OK 54 75 75 96 2.4-3.7 3.8=55, 3.0/527=52...(10) HA GLN 89 - HG3 GLN 19 far 0 74 0 - 7.2-12.7 HA GLN 89 - HG2 GLN 19 far 0 100 0 - 7.5-11.1 HA ALA 45 - HG3 GLN 49 far 0 45 0 - 8.2-8.5 Violated in 3 structures by 0.00 A. Peak 534 from cnoeabs.peaks (2.26, 2.42, 33.69 ppm; 2.60 A): 2 out of 9 assignments used, quality = 0.99: * HB2 GLN 19 + HG2 GLN 19 OK 99 100 100 99 2.3-2.7 518=86, ~544=30, ~527=30...(17) HG2 GLN 49 + HG3 GLN 49 OK 27 27 100 100 1.8-1.8 1.8=100 HB2 GLN 19 - HG3 GLN 19 poor 19 75 25 - 2.4-3.0 HB3 GLN 49 - HG3 GLN 49 far 0 48 0 - 3.0-3.0 HG2 GLN 89 - HG3 GLN 19 far 0 68 0 - 6.5-11.5 HG3 GLN 89 - HG3 GLN 19 far 0 56 0 - 6.6-12.9 HG2 GLN 89 - HG2 GLN 19 far 0 96 0 - 7.4-11.5 HG3 GLU 54 - HG3 GLN 49 far 0 51 0 - 7.4-8.4 HG3 GLN 89 - HG2 GLN 19 far 0 84 0 - 7.4-11.7 Violated in 0 structures by 0.00 A. Peak 535 from cnoeabs.peaks (1.98, 2.42, 33.69 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.75: HB3 GLN 19 + HG3 GLN 19 OK 75 75 100 100 2.3-2.5 527=100, ~1383=37...(16) ! HB3 GLN 19 - HG2 GLN 19 far 0 100 0 - 3.0-3.0 HB3 GLN 89 - HG3 GLN 19 far 0 56 0 - 8.1-13.3 HB3 GLN 89 - HG2 GLN 19 far 0 84 0 - 9.0-12.8 HB2 GLU 54 - HG3 GLN 49 far 0 40 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 536 from cnoeabs.peaks (2.42, 2.42, 33.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 19 + HG2 GLN 19 OK 100 100 - 100 HG3 GLN 19 + HG3 GLN 19 OK 49 49 - 100 HG3 GLN 49 + HG3 GLN 49 OK 38 38 - 100 Peak 537 from cnoeabs.peaks (2.39, 2.42, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLN 19 OK 75 75 - 100 HG2 GLN 19 + HG2 GLN 19 OK 75 75 - 100 Reference assignment not found: HG3 GLN 19 - HG2 GLN 19 Peak 538 from cnoeabs.peaks (7.63, 2.42, 33.69 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: * HE21 GLN 19 + HG2 GLN 19 OK 100 100 100 100 2.1-2.6 3.5=100 HE21 GLN 19 + HG3 GLN 19 OK 75 75 100 100 3.0-3.6 3.5=100 HD21 ASN 20 - HG2 GLN 19 far 0 100 0 - 4.8-8.0 HD21 ASN 20 - HG3 GLN 19 far 0 75 0 - 5.5-8.0 H GLU 54 - HG3 GLN 49 far 0 50 0 - 6.6-7.1 H LYS 84 - HG3 GLN 19 far 0 55 0 - 8.3-13.4 H LYS 84 - HG2 GLN 19 far 0 82 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 540 from cnoeabs.peaks (7.31, 2.42, 33.69 ppm; 5.03 A increased from 4.24 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 20 + HG2 GLN 19 OK 100 100 100 100 4.2-5.1 5.0=100 H ASN 20 - HG3 GLN 19 far 4 75 5 - 4.7-5.9 HE3 TRP 48 - HG3 GLN 49 far 0 24 0 - 6.1-6.3 HE3 TRP 80 - HG3 GLN 19 far 0 72 0 - 9.3-12.0 HE22 GLN 81 - HG3 GLN 19 far 0 61 0 - 9.8-15.8 Violated in 2 structures by 0.00 A. Peak 542 from cnoeabs.peaks (4.50, 2.39, 33.69 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.90: * HA GLN 19 + HG3 GLN 19 OK 73 100 75 98 2.4-3.7 3.8=60, 3.0/544=56...(10) HA GLN 19 + HG2 GLN 19 OK 62 75 85 96 2.5-3.3 3.8=60, 3.0/543=43...(9) HA GLN 89 - HG3 GLN 19 far 0 100 0 - 7.2-12.7 HA GLN 89 - HG2 GLN 19 far 0 74 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 543 from cnoeabs.peaks (2.26, 2.39, 33.69 ppm; 2.64 A): 2 out of 6 assignments used, quality = 0.80: HB2 GLN 19 + HG2 GLN 19 OK 74 75 100 98 2.3-2.7 518=68, ~544=31, ~527=31...(17) * HB2 GLN 19 + HG3 GLN 19 OK 25 100 25 99 2.4-3.0 3.0=68, 518/1.8=61...(17) HG2 GLN 89 - HG3 GLN 19 far 0 96 0 - 6.5-11.5 HG3 GLN 89 - HG3 GLN 19 far 0 84 0 - 6.6-12.9 HG2 GLN 89 - HG2 GLN 19 far 0 68 0 - 7.4-11.5 HG3 GLN 89 - HG2 GLN 19 far 0 56 0 - 7.4-11.7 Violated in 0 structures by 0.00 A. Peak 544 from cnoeabs.peaks (1.98, 2.39, 33.69 ppm; 2.78 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 19 + HG3 GLN 19 OK 100 100 100 100 2.3-2.5 528=96, ~1383=36...(16) HB3 GLN 19 - HG2 GLN 19 far 0 75 0 - 3.0-3.0 HB3 GLN 89 - HG3 GLN 19 far 0 84 0 - 8.1-13.3 HB3 GLN 89 - HG2 GLN 19 far 0 56 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 545 from cnoeabs.peaks (2.42, 2.39, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.94: HG3 GLN 19 + HG3 GLN 19 OK 75 75 - 100 HG2 GLN 19 + HG2 GLN 19 OK 75 75 - 100 Reference assignment not found: HG2 GLN 19 - HG3 GLN 19 Peak 546 from cnoeabs.peaks (2.39, 2.39, 33.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 19 + HG3 GLN 19 OK 100 100 - 100 HG2 GLN 19 + HG2 GLN 19 OK 49 49 - 100 Peak 547 from cnoeabs.peaks (7.63, 2.39, 33.69 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 19 + HG3 GLN 19 OK 100 100 100 100 3.0-3.6 3.5=100 HE21 GLN 19 + HG2 GLN 19 OK 75 75 100 100 2.1-2.6 3.5=100 HD21 ASN 20 - HG2 GLN 19 far 0 75 0 - 4.8-8.0 HD21 ASN 20 - HG3 GLN 19 far 0 100 0 - 5.5-8.0 H LYS 84 - HG3 GLN 19 far 0 82 0 - 8.3-13.4 H LYS 84 - HG2 GLN 19 far 0 55 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 549 from cnoeabs.peaks (7.31, 2.39, 33.69 ppm; 5.06 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.75: H ASN 20 + HG2 GLN 19 OK 75 75 100 100 4.2-5.1 5.0=100 ! H ASN 20 - HG3 GLN 19 far 5 100 5 - 4.7-5.9 HE3 TRP 80 - HG3 GLN 19 far 0 99 0 - 9.3-12.0 HE22 GLN 81 - HG3 GLN 19 far 0 90 0 - 9.8-15.8 Violated in 1 structures by 0.00 A. Peak 550 from cnoeabs.peaks (7.31, 5.11, 51.97 ppm; 4.13 A): 1 out of 10 assignments used, quality = 1.00: * H ASN 20 + HA ASN 20 OK 100 100 100 100 2.8-2.9 3.0=100 HE3 TRP 80 - HA ASN 20 far 0 99 0 - 5.5-6.2 HZ3 TRP 42 - HA ASP 46 far 0 59 0 - 5.9-5.9 HE3 TRP 48 - HA ASP 46 far 0 39 0 - 6.9-7.1 HE22 GLN 81 - HA ASN 20 far 0 90 0 - 7.7-12.8 HH2 TRP 42 - HA ASP 46 far 0 44 0 - 8.1-8.1 HH2 TRP 42 - HA ASN 20 far 0 68 0 - 8.7-9.2 HZ3 TRP 42 - HA ASN 20 far 0 85 0 - 9.4-9.8 HE22 GLN 81 - HA ASP 46 far 0 63 0 - 9.4-14.7 QE PHE 104 - HA ASN 20 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 551 from cnoeabs.peaks (5.11, 5.11, 51.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 20 + HA ASN 20 OK 100 100 - 100 HA ASP 46 + HA ASP 46 OK 63 63 - 100 Peak 552 from cnoeabs.peaks (2.21, 5.11, 51.97 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 20 + HA ASN 20 OK 100 100 100 100 2.3-2.7 2.9=100 HB2 ASN 20 - HA ASP 46 far 0 77 0 - 9.7-11.2 HG2 GLN 89 - HA ASN 20 far 0 65 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 553 from cnoeabs.peaks (2.45, 5.11, 51.97 ppm; 3.85 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 20 + HA ASN 20 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLN 49 - HA ASP 46 far 0 76 0 - 6.3-6.5 HG2 GLN 19 - HA ASN 20 far 0 90 0 - 6.6-6.8 HB2 ASP 53 - HA ASP 46 far 0 49 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 554 from cnoeabs.peaks (7.63, 5.11, 51.97 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: * HD21 ASN 20 + HA ASN 20 OK 100 100 100 100 2.0-4.5 4.4=100 HE21 GLN 19 - HA ASN 20 far 0 100 0 - 7.2-8.4 H LYS 84 - HA ASN 20 far 0 87 0 - 8.9-9.9 HD21 ASN 20 - HA ASP 46 far 0 77 0 - 9.8-14.2 HD21 ASN 108 - HA ASN 20 far 0 100 0 - 9.9-23.9 Violated in 1 structures by 0.00 A. Peak 556 from cnoeabs.peaks (8.68, 5.11, 51.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + HA ASN 20 OK 100 100 100 100 2.3-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 557 from cnoeabs.peaks (7.31, 2.21, 45.42 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 20 + HB2 ASN 20 OK 100 100 100 100 3.8-4.0 4.1=100 HE3 TRP 80 - HB2 ASN 20 far 0 99 0 - 7.2-8.3 HZ3 TRP 42 - HB2 ASN 20 far 0 85 0 - 9.5-10.7 HE22 GLN 81 - HB2 ASN 20 far 0 90 0 - 9.6-14.9 HH2 TRP 42 - HB2 ASN 20 far 0 68 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 558 from cnoeabs.peaks (5.11, 2.21, 45.42 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.3-2.7 2.9=100 HA ASP 46 - HB2 ASN 20 far 0 90 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 559 from cnoeabs.peaks (2.21, 2.21, 45.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 20 + HB2 ASN 20 OK 100 100 - 100 Peak 560 from cnoeabs.peaks (2.45, 2.21, 45.42 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 20 + HB2 ASN 20 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 19 - HB2 ASN 20 far 0 90 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 561 from cnoeabs.peaks (7.63, 2.21, 45.42 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.1-3.7 3.5=100 HE21 GLN 19 - HB2 ASN 20 far 0 100 0 - 7.8-9.6 HD21 ASN 108 - HB2 ASN 20 far 0 100 0 - 9.0-23.3 Violated in 0 structures by 0.00 A. Peak 562 from cnoeabs.peaks (6.53, 2.21, 45.42 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 20 + HB2 ASN 20 OK 100 100 100 100 2.8-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 563 from cnoeabs.peaks (8.68, 2.21, 45.42 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + HB2 ASN 20 OK 100 100 100 100 2.1-2.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 565 from cnoeabs.peaks (5.11, 2.45, 45.42 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 20 + HB3 ASN 20 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 566 from cnoeabs.peaks (2.21, 2.45, 45.42 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 20 + HB3 ASN 20 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 567 from cnoeabs.peaks (2.45, 2.45, 45.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 20 + HB3 ASN 20 OK 100 100 - 100 Peak 568 from cnoeabs.peaks (7.63, 2.45, 45.42 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HD21 ASN 20 + HB3 ASN 20 OK 100 100 100 100 2.3-3.6 3.5=100 HE21 GLN 19 - HB3 ASN 20 far 0 100 0 - 6.8-8.6 HD21 ASN 108 - HB3 ASN 20 far 0 100 0 - 7.3-22.8 Violated in 0 structures by 0.00 A. Peak 570 from cnoeabs.peaks (8.68, 2.45, 45.42 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + HB3 ASN 20 OK 100 100 100 100 2.9-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 571 from cnoeabs.peaks (8.68, 4.45, 58.32 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + HA VAL 21 OK 100 100 100 100 2.9-2.9 3.0=100 H GLY 106 - HA SER 107 poor 8 41 20 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 572 from cnoeabs.peaks (4.45, 4.45, 58.32 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 21 + HA VAL 21 OK 100 100 - 100 HA SER 9 + HA SER 9 OK 54 54 - 100 HA SER 107 + HA SER 107 OK 26 26 - 100 Peak 573 from cnoeabs.peaks (-0.02, 4.45, 58.32 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + HA VAL 21 OK 100 100 100 100 2.4-2.5 3.0=100 QB ALA 95 - HA VAL 21 far 0 100 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 574 from cnoeabs.peaks (0.31, 4.45, 58.32 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 21 + HA VAL 21 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 ILE 61 - HA SER 9 far 0 46 0 - 7.9-8.2 QD2 LEU 55 - HA SER 9 far 0 55 0 - 8.4-8.7 QG2 VAL 76 - HA VAL 21 far 0 96 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 575 from cnoeabs.peaks (0.70, 4.45, 58.32 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 21 + HA VAL 21 OK 100 100 100 100 2.2-2.4 3.2=100 QD1 ILE 28 - HA SER 9 far 0 63 0 - 4.4-4.6 QG2 VAL 29 - HA SER 9 far 0 46 0 - 7.5-7.7 QD1 ILE 90 - HA VAL 21 far 0 65 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 576 from cnoeabs.peaks (8.46, 4.45, 58.32 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 22 + HA VAL 21 OK 100 100 100 100 2.1-2.2 3.5=99, 594/3.2=46...(4) H HIS 7 - HA SER 9 far 0 60 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 578 from cnoeabs.peaks (4.45, -0.02, 33.22 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + HB VAL 21 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 579 from cnoeabs.peaks (-0.02, -0.02, 33.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 21 + HB VAL 21 OK 100 100 - 100 Peak 580 from cnoeabs.peaks (0.31, -0.02, 33.22 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 21 + HB VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 76 - HB VAL 21 far 0 96 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 581 from cnoeabs.peaks (0.70, -0.02, 33.22 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 21 + HB VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 - HB VAL 21 far 0 65 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 583 from cnoeabs.peaks (8.68, 0.31, 20.01 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 21 + QG1 VAL 21 OK 100 100 100 100 1.9-2.5 6267=100, 3.6/8872=30...(4) Violated in 0 structures by 0.00 A. Peak 584 from cnoeabs.peaks (4.45, 0.31, 20.01 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 21 + QG1 VAL 21 OK 100 100 100 100 3.2-3.2 3.2=100 HA ASP 82 - QG1 VAL 21 far 0 77 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 585 from cnoeabs.peaks (-0.02, 0.31, 20.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + QG1 VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - QG1 VAL 21 far 0 100 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 586 from cnoeabs.peaks (0.31, 0.31, 20.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 21 + QG1 VAL 21 OK 100 100 - 100 Peak 587 from cnoeabs.peaks (0.70, 0.31, 20.01 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 21 + QG1 VAL 21 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 ILE 90 - QG1 VAL 21 far 0 65 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 588 from cnoeabs.peaks (8.46, 0.31, 20.01 ppm; 5.09 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 22 + QG1 VAL 21 OK 100 100 100 100 3.8-4.1 4.3=100 H ASN 78 - QG1 VAL 21 far 0 100 0 - 6.0-6.5 H ASP 82 - QG1 VAL 21 far 0 100 0 - 6.8-7.3 H THR 74 - QG1 VAL 21 far 0 95 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 589 from cnoeabs.peaks (8.68, 0.70, 22.15 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 21 + QG2 VAL 21 OK 100 100 100 100 3.8-4.0 4.0=100 H GLY 106 - QG2 VAL 21 far 0 95 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 590 from cnoeabs.peaks (4.45, 0.70, 22.15 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 21 + QG2 VAL 21 OK 100 100 100 100 2.2-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 591 from cnoeabs.peaks (-0.02, 0.70, 22.15 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 21 + QG2 VAL 21 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 95 - QG2 VAL 21 far 0 100 0 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 592 from cnoeabs.peaks (0.31, 0.70, 22.15 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 21 + QG2 VAL 21 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 76 - QG2 VAL 21 far 0 96 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 593 from cnoeabs.peaks (0.70, 0.70, 22.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 21 + QG2 VAL 21 OK 100 100 - 100 Peak 594 from cnoeabs.peaks (8.46, 0.70, 22.15 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.96: * H ALA 22 + QG2 VAL 21 OK 96 100 100 96 2.2-2.8 6275=78, 576/3.2=60...(6) H ASN 78 - QG2 VAL 21 far 0 100 0 - 6.7-7.2 H ASP 82 - QG2 VAL 21 far 0 100 0 - 8.2-8.7 H THR 74 - QG2 VAL 21 far 0 95 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 595 from cnoeabs.peaks (8.46, 5.61, 47.96 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + HA ALA 22 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 596 from cnoeabs.peaks (5.61, 5.61, 47.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 22 + HA ALA 22 OK 100 100 - 100 Peak 597 from cnoeabs.peaks (0.13, 5.61, 47.96 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 22 + HA ALA 22 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 15 - HA ALA 22 far 0 99 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 598 from cnoeabs.peaks (8.80, 5.61, 47.96 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HA ALA 22 OK 100 100 100 100 2.2-2.3 6281=100, 602/2.1=72...(8) Violated in 0 structures by 0.00 A. Peak 599 from cnoeabs.peaks (8.46, 0.13, 21.17 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 22 + QB ALA 22 OK 100 100 100 100 2.3-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 600 from cnoeabs.peaks (5.61, 0.13, 21.17 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 22 + QB ALA 22 OK 100 100 100 100 2.1-2.1 2.1=100 HA TRP 42 - QB ALA 22 far 0 98 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 601 from cnoeabs.peaks (0.13, 0.13, 21.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 22 + QB ALA 22 OK 100 100 - 100 Peak 602 from cnoeabs.peaks (8.80, 0.13, 21.17 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.98: * H ILE 23 + QB ALA 22 OK 98 100 100 98 2.5-2.9 3.7=74, 6281/2.1=62...(7) Violated in 0 structures by 0.00 A. Peak 603 from cnoeabs.peaks (8.80, 5.50, 58.37 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HA ILE 23 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from cnoeabs.peaks (1.77, 5.50, 58.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HA ILE 23 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 606 from cnoeabs.peaks (0.80, 5.50, 58.37 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 23 + HA ILE 23 OK 100 100 100 100 2.2-2.4 3.2=100 QG2 VAL 102 - HA ILE 23 far 0 65 0 - 7.0-7.4 QD1 LEU 17 - HA ILE 23 far 0 71 0 - 7.3-8.2 HG LEU 15 - HA ILE 23 far 0 61 0 - 7.4-8.0 QD1 LEU 109 - HA ILE 23 far 0 61 0 - 8.5-18.6 QD2 LEU 17 - HA ILE 23 far 0 57 0 - 8.9-9.7 QG2 VAL 69 - HA ILE 23 far 0 87 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 607 from cnoeabs.peaks (1.72, 5.50, 58.37 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + HA ILE 23 OK 100 100 100 100 3.6-3.7 4.0=100 HB VAL 25 - HA ILE 23 far 0 98 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 608 from cnoeabs.peaks (1.23, 5.50, 58.37 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + HA ILE 23 OK 100 100 100 100 3.7-3.8 4.0=100 HB3 LEU 15 + HA ILE 23 OK 62 100 65 95 5.5-6.3 8128/4.9=77, 4.0/8829=71 Violated in 0 structures by 0.00 A. Peak 609 from cnoeabs.peaks (0.75, 5.50, 58.37 ppm; 4.37 A increased from 4.11 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 23 + HA ILE 23 OK 100 100 100 100 4.1-4.2 4.2=100 QD2 LEU 109 - HA ILE 23 far 0 100 0 - 9.1-20.0 QG2 VAL 69 - HA ILE 23 far 0 85 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 610 from cnoeabs.peaks (8.92, 5.50, 58.37 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + HA ILE 23 OK 100 100 100 100 2.2-2.4 6292=100, 6293/3.0=45...(13) H LEU 15 - HA ILE 23 far 12 82 15 - 3.4-3.9 Violated in 0 structures by 0.00 A. Peak 611 from cnoeabs.peaks (8.80, 1.77, 41.91 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HB ILE 23 OK 100 100 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 612 from cnoeabs.peaks (5.50, 1.77, 41.91 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HB ILE 23 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 613 from cnoeabs.peaks (1.77, 1.77, 41.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HB ILE 23 OK 100 100 - 100 Peak 614 from cnoeabs.peaks (0.80, 1.77, 41.91 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 23 + HB ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 102 - HB ILE 23 far 0 65 0 - 6.5-6.8 QG2 VAL 69 - HB ILE 23 far 0 87 0 - 7.6-7.9 QD1 LEU 17 - HB ILE 23 far 0 71 0 - 8.9-9.8 QD2 LEU 36 - HB ILE 23 far 0 98 0 - 9.2-9.5 HG LEU 15 - HB ILE 23 far 0 61 0 - 9.8-10.4 HG2 LYS 52 - HB ILE 23 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 615 from cnoeabs.peaks (1.72, 1.77, 41.91 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 23 + HB ILE 23 OK 100 100 100 100 2.5-2.6 3.0=100 HB VAL 25 - HB ILE 23 far 0 98 0 - 6.9-7.1 HG LEU 55 - HB ILE 23 far 0 88 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 616 from cnoeabs.peaks (1.23, 1.77, 41.91 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + HB ILE 23 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 15 - HB ILE 23 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 617 from cnoeabs.peaks (0.75, 1.77, 41.91 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 23 + HB ILE 23 OK 100 100 100 100 2.2-2.4 645=100, 646/2.1=78...(14) QG2 VAL 69 - HB ILE 23 far 0 85 0 - 7.6-7.9 QD2 LEU 36 - HB ILE 23 far 0 65 0 - 9.2-9.5 HG2 LYS 52 - HB ILE 23 far 0 59 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 618 from cnoeabs.peaks (8.92, 1.77, 41.91 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + HB ILE 23 OK 100 100 100 100 2.4-2.8 6293=100, 6292/3.0=67...(18) H LEU 15 - HB ILE 23 far 0 82 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 619 from cnoeabs.peaks (8.80, 0.80, 17.01 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 23 + QG2 ILE 23 OK 99 100 100 99 2.6-2.9 6285=70, 3.0/620=63...(10) H ILE 90 + QG2 ILE 90 OK 75 80 100 93 2.0-2.7 4.0=67, 3570/3.2=30...(7) H ASN 85 - QG2 ILE 90 far 0 50 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 620 from cnoeabs.peaks (5.50, 0.80, 17.01 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.2-2.4 3.2=81, 4.2/625=34...(22) Violated in 0 structures by 0.00 A. Peak 621 from cnoeabs.peaks (1.77, 0.80, 17.01 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 36 - QG2 ILE 28 far 0 67 0 - 9.1-9.3 HG LEU 55 - QG2 ILE 23 far 0 75 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 622 from cnoeabs.peaks (0.80, 0.80, 17.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 23 + QG2 ILE 23 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 78 78 - 100 QG2 ILE 90 + QG2 ILE 90 OK 73 73 - 100 Peak 623 from cnoeabs.peaks (1.72, 0.80, 17.01 ppm; 3.34 A increased from 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HG12 ILE 23 + QG2 ILE 23 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LYS 88 + QG2 ILE 90 OK 39 60 70 93 2.6-4.2 3.7/8931=46...(11) HB VAL 25 - QG2 ILE 23 far 0 98 0 - 7.8-7.9 HB3 LEU 36 - QG2 ILE 28 far 0 71 0 - 9.1-9.3 HB2 GLN 96 - QG2 ILE 90 far 0 88 0 - 9.5-10.7 HG LEU 55 - QG2 ILE 23 far 0 88 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 624 from cnoeabs.peaks (1.23, 0.80, 17.01 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HG13 ILE 23 + QG2 ILE 23 OK 100 100 100 100 2.1-2.4 3.2=91, 2.1/625=79...(15) HG2 LYS 88 - QG2 ILE 90 far 3 58 5 - 3.1-4.2 HB2 LEU 83 - QG2 ILE 90 far 0 86 0 - 3.8-5.2 HB3 LEU 15 - QG2 ILE 23 far 0 100 0 - 5.8-6.4 HG2 LYS 84 - QG2 ILE 90 far 0 72 0 - 8.3-11.8 HD2 LYS 84 - QG2 ILE 90 far 0 65 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 625 from cnoeabs.peaks (0.75, 0.80, 17.01 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * QD1 ILE 23 + QG2 ILE 23 OK 100 100 100 100 1.9-2.3 646=100, 645/2.1=40...(15) QD1 ILE 11 - QG2 ILE 28 far 0 87 0 - 3.3-3.4 QG2 VAL 29 - QG2 ILE 28 far 0 66 0 - 4.3-4.3 QG1 VAL 29 - QG2 ILE 28 far 0 91 0 - 5.0-5.0 QD2 LEU 36 - QG2 ILE 28 far 0 54 0 - 7.4-7.5 QG2 VAL 69 - QG2 ILE 23 far 0 85 0 - 7.5-7.8 QD2 LEU 109 - QG2 ILE 23 far 0 100 0 - 8.7-18.2 HG2 LYS 52 - QG2 ILE 23 far 0 59 0 - 8.8-9.6 QD2 LEU 36 - QG2 ILE 23 far 0 65 0 - 9.4-9.6 QG2 VAL 69 - QG2 ILE 28 far 0 72 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 626 from cnoeabs.peaks (8.92, 0.80, 17.01 ppm; 3.92 A increased from 3.30 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 24 + QG2 ILE 23 OK 100 100 100 100 3.7-3.8 6294=97, 6293/2.1=75...(15) H LEU 15 - QG2 ILE 23 far 4 82 5 - 4.0-4.4 H GLY 30 - QG2 ILE 28 far 0 82 0 - 4.9-5.0 H TRP 80 - QG2 ILE 23 far 0 61 0 - 6.8-7.2 H TRP 80 - QG2 ILE 90 far 0 48 0 - 7.7-9.1 H ASN 71 - QG2 ILE 23 far 0 92 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 627 from cnoeabs.peaks (8.80, 1.72, 25.35 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.6-3.1 6286=88, 635/1.8=80...(13) Violated in 0 structures by 0.00 A. Peak 628 from cnoeabs.peaks (5.50, 1.72, 25.35 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HG12 ILE 23 OK 100 100 100 100 3.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 629 from cnoeabs.peaks (1.77, 1.72, 25.35 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.5-2.6 3.0=94, 645/2.1=61...(13) HB3 LEU 36 - HG LEU 55 far 0 57 0 - 6.4-7.0 HG LEU 55 - HG12 ILE 23 far 0 75 0 - 8.5-9.2 HB ILE 23 - HG LEU 55 far 0 80 0 - 9.4-9.9 HB3 LEU 36 - HG12 ILE 23 far 0 81 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 630 from cnoeabs.peaks (0.80, 1.72, 25.35 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: * QG2 ILE 23 + HG12 ILE 23 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 LEU 55 + HG LEU 55 OK 48 48 100 100 3.0-3.0 3.0=100 QG2 VAL 69 - HG LEU 55 far 0 63 0 - 3.8-4.2 QD2 LEU 36 - HG LEU 55 far 0 75 0 - 4.1-4.6 HG2 LYS 52 - HG LEU 55 far 0 77 0 - 6.1-6.8 QD1 ILE 67 - HG LEU 55 far 0 80 0 - 7.7-8.2 QG2 VAL 69 - HG12 ILE 23 far 0 87 0 - 7.9-8.5 QG2 VAL 102 - HG12 ILE 23 far 0 65 0 - 8.5-9.0 QD1 LEU 17 - HG12 ILE 23 far 0 71 0 - 8.8-9.5 QD2 LEU 36 - HG12 ILE 23 far 0 98 0 - 9.0-9.5 HG2 LYS 52 - HG12 ILE 23 far 0 99 0 - 9.0-10.1 QG2 ILE 23 - HG LEU 55 far 0 80 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 631 from cnoeabs.peaks (1.72, 1.72, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 23 + HG12 ILE 23 OK 100 100 - 100 HG LEU 55 + HG LEU 55 OK 64 64 - 100 Peak 632 from cnoeabs.peaks (1.23, 1.72, 25.35 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 23 + HG12 ILE 23 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 15 - HG12 ILE 23 far 0 100 0 - 8.2-9.1 HD2 LYS 52 - HG LEU 55 far 0 73 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 633 from cnoeabs.peaks (0.75, 1.72, 25.35 ppm; 3.06 A): 2 out of 9 assignments used, quality = 1.00: * QD1 ILE 23 + HG12 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 55 + HG LEU 55 OK 73 73 100 100 3.0-3.0 3.0=100 QG2 VAL 69 - HG LEU 55 far 0 62 0 - 3.8-4.2 QD2 LEU 36 - HG LEU 55 far 0 45 0 - 4.1-4.6 HG2 LYS 52 - HG LEU 55 far 0 40 0 - 6.1-6.8 QD1 ILE 23 - HG LEU 55 far 0 80 0 - 6.9-7.3 QG2 VAL 69 - HG12 ILE 23 far 0 85 0 - 7.9-8.5 QD2 LEU 36 - HG12 ILE 23 far 0 65 0 - 9.0-9.5 HG2 LYS 52 - HG12 ILE 23 far 0 59 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 634 from cnoeabs.peaks (8.92, 1.72, 25.35 ppm; 5.37 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 24 + HG12 ILE 23 OK 100 100 100 100 3.6-4.0 6295=100, 6293/629=94...(10) H LEU 15 - HG12 ILE 23 far 0 82 0 - 6.7-7.3 H ASN 71 - HG LEU 55 far 0 68 0 - 9.0-9.6 H ALA 24 - HG LEU 55 far 0 80 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 635 from cnoeabs.peaks (8.80, 1.23, 25.35 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.2-2.4 6287=94, 627/1.8=68...(10) H ILE 90 - HG2 LYS 88 far 0 40 0 - 4.4-5.7 H ASN 85 - HG2 LYS 88 far 0 23 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 636 from cnoeabs.peaks (5.50, 1.23, 25.35 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HG13 ILE 23 OK 100 100 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 637 from cnoeabs.peaks (1.77, 1.23, 25.35 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 23 + HG13 ILE 23 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 638 from cnoeabs.peaks (0.80, 1.23, 25.35 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * QG2 ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.1-2.4 3.2=100 QG2 ILE 90 - HG2 LYS 88 far 2 36 5 - 3.1-4.2 QD1 LEU 17 - HG13 ILE 23 far 0 71 0 - 7.8-8.7 QG2 VAL 102 - HG13 ILE 23 far 0 65 0 - 8.7-9.1 QG2 VAL 69 - HG13 ILE 23 far 0 87 0 - 9.1-9.4 HB2 LYS 84 - HG2 LYS 88 far 0 24 0 - 9.3-11.3 HG2 LYS 52 - HG13 ILE 23 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 639 from cnoeabs.peaks (1.72, 1.23, 25.35 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 23 + HG13 ILE 23 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 88 - HG2 LYS 88 poor 15 28 55 - 3.0-3.0 HB VAL 25 - HG13 ILE 23 far 0 98 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 640 from cnoeabs.peaks (1.23, 1.23, 25.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 23 + HG13 ILE 23 OK 100 100 - 100 HG2 LYS 88 + HG2 LYS 88 OK 27 27 - 100 Peak 641 from cnoeabs.peaks (0.75, 1.23, 25.35 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 23 + HG13 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 90 - HG2 LYS 88 far 2 31 5 - 3.1-4.2 QG2 VAL 69 - HG13 ILE 23 far 0 85 0 - 9.1-9.4 HG2 LYS 52 - HG13 ILE 23 far 0 59 0 - 9.4-10.5 QD2 LEU 109 - HG13 ILE 23 far 0 100 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 642 from cnoeabs.peaks (8.92, 1.23, 25.35 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + HG13 ILE 23 OK 100 100 100 100 4.7-5.0 6295/1.8=96, 6297/2.1=95...(9) H LEU 15 - HG13 ILE 23 far 0 82 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 643 from cnoeabs.peaks (8.80, 0.75, 13.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 23 + QD1 ILE 23 OK 100 100 100 100 3.8-3.9 6288=94, 635/2.1=79...(11) Violated in 0 structures by 0.00 A. Peak 644 from cnoeabs.peaks (5.50, 0.75, 13.70 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + QD1 ILE 23 OK 100 100 100 100 4.1-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 645 from cnoeabs.peaks (1.77, 0.75, 13.70 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.2-2.4 617=90, 2.1/625=74...(14) HG LEU 55 - QD1 ILE 23 far 0 75 0 - 6.9-7.3 HB3 LEU 36 - QD1 ILE 11 far 0 73 0 - 7.3-7.6 HB3 LEU 36 - QD1 ILE 23 far 0 81 0 - 8.8-9.3 HB3 PRO 35 - QD1 ILE 11 far 0 87 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 646 from cnoeabs.peaks (0.80, 0.75, 13.70 ppm; 2.40 A): 1 out of 15 assignments used, quality = 1.00: * QG2 ILE 23 + QD1 ILE 23 OK 100 100 100 100 1.9-2.3 625=100, 2.1/645=40...(15) QG2 ILE 28 - QD1 ILE 11 far 0 83 0 - 3.3-3.4 QG2 VAL 69 - QD1 ILE 23 far 0 87 0 - 5.9-6.3 HG2 LYS 52 - QD1 ILE 23 far 0 99 0 - 6.1-6.9 QD2 LEU 36 - QD1 ILE 11 far 0 91 0 - 6.5-6.7 QG2 VAL 102 - QD1 ILE 23 far 0 65 0 - 6.6-6.8 QG2 VAL 102 - QD1 ILE 11 far 0 58 0 - 7.4-7.9 QD2 LEU 36 - QD1 ILE 23 far 0 98 0 - 7.8-8.2 QG2 VAL 69 - QD1 ILE 11 far 0 79 0 - 8.1-8.1 QD1 LEU 17 - QD1 ILE 23 far 0 71 0 - 8.1-8.9 QD1 LEU 109 - QD1 ILE 11 far 0 55 0 - 8.6-19.1 QG1 VAL 6 - QD1 ILE 11 far 0 51 0 - 8.7-11.2 QG2 VAL 6 - QD1 ILE 11 far 0 60 0 - 9.0-9.9 QD1 ILE 67 - QD1 ILE 23 far 0 100 0 - 9.2-9.6 HB3 LEU 55 - QD1 ILE 23 far 0 70 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 647 from cnoeabs.peaks (1.72, 0.75, 13.70 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 25 - QD1 ILE 23 far 0 98 0 - 6.0-6.4 HG LEU 55 - QD1 ILE 23 far 0 88 0 - 6.9-7.3 HB3 LEU 36 - QD1 ILE 11 far 0 76 0 - 7.3-7.6 HB VAL 25 - QD1 ILE 11 far 0 91 0 - 8.0-8.2 HB3 LEU 36 - QD1 ILE 23 far 0 84 0 - 8.8-9.3 HB3 PRO 35 - QD1 ILE 11 far 0 58 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 648 from cnoeabs.peaks (1.23, 0.75, 13.70 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 23 + QD1 ILE 23 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 LYS 52 - QD1 ILE 23 far 0 96 0 - 7.6-8.6 HB3 LEU 15 - QD1 ILE 23 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 649 from cnoeabs.peaks (0.75, 0.75, 13.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 23 + QD1 ILE 23 OK 100 100 - 100 QD1 ILE 11 + QD1 ILE 11 OK 92 92 - 100 Peak 650 from cnoeabs.peaks (8.92, 0.75, 13.70 ppm; 4.51 A increased from 4.01 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 24 + QD1 ILE 23 OK 100 100 100 100 4.1-4.4 6297=100, 626/646=82...(11) H LEU 15 - QD1 ILE 23 far 0 82 0 - 6.7-7.2 H ASN 71 - QD1 ILE 23 far 0 92 0 - 7.8-8.0 H TRP 80 - QD1 ILE 23 far 0 61 0 - 8.7-9.1 H GLY 30 - QD1 ILE 11 far 0 88 0 - 8.9-9.0 H ALA 24 - QD1 ILE 11 far 0 95 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 651 from cnoeabs.peaks (8.92, 4.25, 50.30 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + HA ALA 24 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 15 - HA ALA 24 far 0 82 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 652 from cnoeabs.peaks (4.25, 4.25, 50.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 24 + HA ALA 24 OK 100 100 - 100 Peak 653 from cnoeabs.peaks (0.20, 4.25, 50.30 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 24 + HA ALA 24 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 102 - HA ALA 24 far 0 79 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 654 from cnoeabs.peaks (7.45, 4.25, 50.30 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + HA ALA 24 OK 100 100 100 100 2.4-2.5 6303=100, 6304/2.1=67...(9) Violated in 0 structures by 0.00 A. Peak 655 from cnoeabs.peaks (8.92, 0.20, 23.38 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 24 + QB ALA 24 OK 100 100 100 100 2.6-2.7 2.9=100 H LEU 15 - QB ALA 24 far 0 82 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 656 from cnoeabs.peaks (4.25, 0.20, 23.38 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 24 + QB ALA 24 OK 100 100 100 100 2.1-2.1 2.1=100 HA SER 38 - QB ALA 24 far 0 98 0 - 3.6-4.0 HA ALA 47 - QB ALA 24 far 0 85 0 - 7.8-7.9 HA VAL 102 - QB ALA 24 far 0 99 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 657 from cnoeabs.peaks (0.20, 0.20, 23.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 24 + QB ALA 24 OK 100 100 - 100 Peak 658 from cnoeabs.peaks (7.45, 0.20, 23.38 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + QB ALA 24 OK 100 100 100 100 2.2-2.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 659 from cnoeabs.peaks (7.45, 5.11, 60.23 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 25 + HA VAL 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 660 from cnoeabs.peaks (5.11, 5.11, 60.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + HA VAL 25 OK 100 100 - 100 Peak 661 from cnoeabs.peaks (1.71, 5.11, 60.23 ppm; 5.30 A): 2 out of 4 assignments used, quality = 1.00: * HB VAL 25 + HA VAL 25 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 36 + HA VAL 25 OK 59 59 100 99 4.7-5.0 ~8244=64, ~8945=64...(7) HG12 ILE 23 - HA VAL 25 far 0 98 0 - 6.9-7.4 HG LEU 55 - HA VAL 25 far 0 65 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 662 from cnoeabs.peaks (0.85, 5.11, 60.23 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 25 + HA VAL 25 OK 100 100 100 100 2.3-2.3 3.2=100 QD1 LEU 12 - HA VAL 25 far 0 100 0 - 3.5-3.8 QD1 LEU 51 - HA VAL 25 far 0 99 0 - 4.5-4.6 QG2 ILE 11 - HA VAL 25 far 0 100 0 - 5.1-5.3 QG1 VAL 103 - HA VAL 25 far 0 87 0 - 7.0-7.7 QG2 VAL 102 - HA VAL 25 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 663 from cnoeabs.peaks (0.97, 5.11, 60.23 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 25 + HA VAL 25 OK 100 100 100 100 2.3-2.4 3.2=100 QG2 THR 37 - HA VAL 25 far 0 90 0 - 4.7-5.1 HG13 ILE 28 - HA VAL 25 far 0 91 0 - 8.2-8.4 QG1 VAL 14 - HA VAL 25 far 0 82 0 - 8.6-8.8 QG1 VAL 76 - HA VAL 25 far 0 70 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 664 from cnoeabs.peaks (9.00, 5.11, 60.23 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 26 + HA VAL 25 OK 100 100 100 100 2.2-2.2 6312=100, 6315/678=57...(9) H ILE 11 - HA VAL 25 far 0 73 0 - 4.2-4.4 H SER 34 - HA VAL 25 far 0 98 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 665 from cnoeabs.peaks (7.45, 1.71, 35.27 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * H VAL 25 + HB VAL 25 OK 100 100 100 100 2.8-2.9 6306=100, 6307/2.1=78...(8) HZ2 TRP 16 - HB3 LYS 88 far 0 79 0 - 6.1-7.0 HE22 GLN 89 - HB3 LYS 88 far 0 85 0 - 7.1-9.9 HZ2 TRP 60 - HB VAL 25 far 0 98 0 - 8.8-9.2 HZ3 TRP 16 - HB3 LYS 88 far 0 92 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 666 from cnoeabs.peaks (5.11, 1.71, 35.27 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 25 + HB VAL 25 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 667 from cnoeabs.peaks (1.71, 1.71, 35.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 25 + HB VAL 25 OK 100 100 - 100 HB3 LYS 88 + HB3 LYS 88 OK 84 84 - 100 Peak 668 from cnoeabs.peaks (0.85, 1.71, 35.27 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: * QG2 VAL 25 + HB VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 51 + HB VAL 25 OK 77 99 100 78 2.5-3.0 8071/8150=28, ~10911=23...(11) QD1 LEU 12 - HB VAL 25 far 0 100 0 - 4.4-4.8 QG2 ILE 11 - HB VAL 25 far 0 100 0 - 7.4-7.6 HB2 LYS 84 - HB3 LYS 88 far 0 91 0 - 7.6-8.8 QG2 VAL 102 - HB VAL 25 far 0 99 0 - 9.2-9.7 QG1 VAL 103 - HB VAL 25 far 0 87 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 669 from cnoeabs.peaks (0.97, 1.71, 35.27 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: * QG1 VAL 25 + HB VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 37 + HB VAL 25 OK 74 90 100 83 2.0-2.6 8263=46, 8258/8150=24...(9) HG13 ILE 28 - HB VAL 25 far 0 91 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 670 from cnoeabs.peaks (9.00, 1.71, 35.27 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 26 + HB VAL 25 OK 100 100 100 100 4.1-4.2 4.4=100 H ILE 11 - HB VAL 25 far 0 73 0 - 5.7-5.9 H SER 34 - HB VAL 25 far 0 98 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 671 from cnoeabs.peaks (7.45, 0.85, 24.01 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 25 + QG2 VAL 25 OK 100 100 100 100 3.1-3.1 6307=100, 6306/2.1=63...(10) H VAL 25 - QD1 LEU 51 far 0 83 0 - 4.0-4.4 H VAL 25 - QD1 LEU 12 far 0 99 0 - 4.8-5.1 HZ2 TRP 60 - QD1 LEU 51 far 0 78 0 - 8.7-9.1 HZ3 TRP 16 - QD1 LEU 12 far 0 98 0 - 8.9-9.7 HZ2 TRP 60 - QG2 VAL 25 far 0 98 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 672 from cnoeabs.peaks (5.11, 0.85, 24.01 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.99: * HA VAL 25 + QG2 VAL 25 OK 99 100 100 99 2.3-2.3 3.2=84, 678/2.1=62...(11) HA VAL 25 - QD1 LEU 12 far 0 99 0 - 3.5-3.8 HA VAL 25 - QD1 LEU 51 far 0 83 0 - 4.5-4.6 HA PHE 99 - QD1 LEU 12 far 0 99 0 - 8.8-9.4 HA ASP 46 - QD1 LEU 51 far 0 68 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 673 from cnoeabs.peaks (1.71, 0.85, 24.01 ppm; 2.63 A): 2 out of 15 assignments used, quality = 1.00: * HB VAL 25 + QG2 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 55 + QD1 LEU 51 OK 43 47 100 90 2.3-2.7 2.1/8471=51, 2.1/8071=43...(11) HB VAL 25 - QD1 LEU 51 poor 18 83 30 72 2.5-3.0 668=29, 8150/8071=19...(10) HG12 ILE 23 - QD1 LEU 12 far 0 95 0 - 4.1-4.8 HG LEU 55 - QG2 VAL 25 far 0 65 0 - 4.1-4.7 HG12 ILE 23 - QD1 LEU 51 far 0 78 0 - 4.3-4.9 HG12 ILE 23 - QG2 VAL 25 far 0 98 0 - 4.3-4.9 HB VAL 25 - QD1 LEU 12 far 0 99 0 - 4.4-4.8 HB3 LEU 36 - QG2 VAL 25 far 0 59 0 - 4.6-5.0 HB3 LEU 36 - QD1 LEU 51 far 0 43 0 - 5.0-5.5 HG LEU 55 - QD1 LEU 12 far 0 62 0 - 6.3-6.8 HB3 ARG 66 - QD1 LEU 51 far 0 81 0 - 6.5-6.8 HB3 LEU 36 - QD1 LEU 12 far 0 57 0 - 7.0-7.5 HB3 ARG 66 - QG2 VAL 25 far 0 100 0 - 7.4-7.7 HB3 ARG 66 - QD1 LEU 12 far 0 98 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 674 from cnoeabs.peaks (0.85, 0.85, 24.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 VAL 25 + QG2 VAL 25 OK 100 100 - 100 QD1 LEU 12 + QD1 LEU 12 OK 99 99 - 100 QD1 LEU 51 + QD1 LEU 51 OK 80 80 - 100 Peak 675 from cnoeabs.peaks (0.97, 0.85, 24.01 ppm; 2.40 A): 1 out of 22 assignments used, quality = 1.00: * QG1 VAL 25 + QG2 VAL 25 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 THR 37 - QD1 LEU 51 far 10 68 15 - 2.4-2.7 QG1 VAL 25 - QD1 LEU 51 far 0 83 0 - 2.9-3.1 QG2 THR 37 - QG2 VAL 25 far 0 90 0 - 3.0-3.7 QG1 VAL 25 - QD1 LEU 12 far 0 99 0 - 3.4-3.8 QG1 VAL 76 - QD1 LEU 12 far 0 66 0 - 5.1-5.7 QG1 VAL 14 - QD1 LEU 12 far 0 79 0 - 5.4-5.8 QG2 THR 37 - QD1 LEU 12 far 0 86 0 - 5.5-6.0 HG3 LYS 52 - QD1 LEU 51 far 0 49 0 - 5.9-6.8 QG2 THR 74 - QD1 LEU 12 far 0 95 0 - 7.1-7.4 QG1 VAL 14 - QG2 VAL 25 far 0 82 0 - 7.1-7.3 QG1 VAL 76 - QG2 VAL 25 far 0 70 0 - 7.2-7.6 HG3 LYS 52 - QG2 VAL 25 far 0 68 0 - 7.6-9.0 HG3 LYS 52 - QD1 LEU 12 far 0 64 0 - 7.9-10.0 QG1 VAL 14 - QD1 LEU 51 far 0 61 0 - 8.3-8.6 QG1 VAL 76 - QD1 LEU 51 far 0 51 0 - 8.4-8.8 HB2 LEU 15 - QD1 LEU 12 far 0 91 0 - 8.6-8.9 QG2 THR 74 - QD1 LEU 51 far 0 78 0 - 8.7-9.1 HG13 ILE 28 - QG2 VAL 25 far 0 91 0 - 8.7-8.9 QG2 THR 74 - QG2 VAL 25 far 0 98 0 - 8.8-9.2 HB2 LEU 15 - QG2 VAL 25 far 0 94 0 - 9.0-9.5 HG13 ILE 28 - QD1 LEU 12 far 0 88 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 676 from cnoeabs.peaks (9.00, 0.85, 24.01 ppm; 4.08 A increased from 3.43 A): 1 out of 7 assignments used, quality = 1.00: * H ASP 26 + QG2 VAL 25 OK 100 100 100 100 3.9-4.0 4.1=96, 6315/2.1=92...(9) H ILE 11 - QG2 VAL 25 far 0 73 0 - 4.9-5.0 H ASP 26 - QD1 LEU 12 far 0 99 0 - 5.1-5.4 H ILE 11 - QD1 LEU 12 far 0 70 0 - 5.7-6.1 H ASP 26 - QD1 LEU 51 far 0 83 0 - 5.8-6.0 H ILE 11 - QD1 LEU 51 far 0 54 0 - 6.6-6.9 H SER 34 - QG2 VAL 25 far 0 98 0 - 9.3-9.4 Violated in 0 structures by 0.00 A. Peak 677 from cnoeabs.peaks (7.45, 0.97, 22.57 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: * H VAL 25 + QG1 VAL 25 OK 100 100 100 100 3.9-3.9 4.0=100 HZ3 TRP 16 + QG1 VAL 14 OK 46 49 100 94 3.0-3.7 8884/8121=60, ~8816=37...(8) HZ2 TRP 16 - QG1 VAL 14 far 0 40 0 - 6.3-6.8 HZ2 TRP 60 - QG1 VAL 25 far 0 98 0 - 6.7-7.0 H VAL 25 - QG1 VAL 14 far 0 51 0 - 8.7-9.0 H GLY 97 - QG1 VAL 14 far 0 39 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 678 from cnoeabs.peaks (5.11, 0.97, 22.57 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.99: * HA VAL 25 + QG1 VAL 25 OK 99 100 100 99 2.3-2.4 3.2=85, 672/2.1=63...(13) HA ASN 20 - QG1 VAL 14 far 0 51 0 - 7.4-7.9 HA PHE 99 - QG1 VAL 14 far 0 51 0 - 8.1-8.6 HA VAL 25 - QG1 VAL 14 far 0 51 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 679 from cnoeabs.peaks (1.71, 0.97, 22.57 ppm; 2.88 A): 2 out of 7 assignments used, quality = 1.00: * HB VAL 25 + QG1 VAL 25 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 36 + QG1 VAL 25 OK 26 59 50 87 2.4-3.1 3.1/8247=45, 1.8/8945=38...(9) HG LEU 55 - QG1 VAL 25 far 0 65 0 - 4.2-4.6 HG12 ILE 23 - QG1 VAL 14 far 0 47 0 - 6.2-6.6 HB3 ARG 66 - QG1 VAL 25 far 0 100 0 - 6.6-7.0 HB2 GLN 96 - QG1 VAL 14 far 0 45 0 - 6.7-9.9 HG12 ILE 23 - QG1 VAL 25 far 0 98 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 680 from cnoeabs.peaks (0.85, 0.97, 22.57 ppm; 2.50 A): 1 out of 19 assignments used, quality = 1.00: * QG2 VAL 25 + QG1 VAL 25 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 51 - QG1 VAL 25 far 0 99 0 - 2.9-3.1 QD1 LEU 12 - QG1 VAL 25 far 0 100 0 - 3.4-3.8 QG2 VAL 102 - QG1 VAL 14 far 0 49 0 - 4.9-5.2 QG2 ILE 11 - QG1 VAL 25 far 0 100 0 - 5.0-5.2 QD1 LEU 12 - QG1 VAL 14 far 0 51 0 - 5.4-5.8 HG LEU 15 - QG1 VAL 14 far 0 50 0 - 5.5-5.9 QD1 LEU 17 - QG1 VAL 14 far 0 48 0 - 5.7-6.5 QG1 VAL 103 - QG1 VAL 14 far 0 38 0 - 6.2-6.6 QD2 LEU 17 - QG1 VAL 14 far 0 50 0 - 6.7-7.1 QG2 VAL 102 - QG1 VAL 25 far 0 99 0 - 7.0-7.5 QG2 VAL 25 - QG1 VAL 14 far 0 51 0 - 7.1-7.3 QG1 VAL 103 - QG1 VAL 25 far 0 87 0 - 7.6-8.1 QD1 LEU 109 - QG1 VAL 14 far 0 50 0 - 7.7-14.0 QG1 VAL 6 - QG1 VAL 25 far 0 100 0 - 8.0-11.2 QG2 ILE 11 - QG1 VAL 14 far 0 50 0 - 8.0-8.2 QD1 LEU 51 - QG1 VAL 14 far 0 48 0 - 8.3-8.6 QG2 VAL 6 - QG1 VAL 25 far 0 99 0 - 8.3-10.8 HD2 LYS 98 - QG1 VAL 14 far 0 42 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 681 from cnoeabs.peaks (0.97, 0.97, 22.57 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 25 + QG1 VAL 25 OK 100 100 - 100 QG1 VAL 14 + QG1 VAL 14 OK 36 36 - 100 Peak 682 from cnoeabs.peaks (9.00, 0.97, 22.57 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: * H ASP 26 + QG1 VAL 25 OK 100 100 100 100 2.2-2.6 6315=98, 6312/678=49...(12) H ILE 11 + QG1 VAL 25 OK 61 73 100 84 2.7-3.0 8756=60, 4.5/8968=26...(7) H SER 34 - QG1 VAL 25 far 0 98 0 - 7.1-7.3 H ASP 26 - QG1 VAL 14 far 0 51 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 683 from cnoeabs.peaks (9.00, 5.31, 52.61 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 26 + HA ASP 26 OK 100 100 100 100 2.9-2.9 3.0=100 H ILE 11 - HA ASP 26 far 0 73 0 - 4.7-4.8 H SER 34 - HA ASP 26 far 0 98 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 684 from cnoeabs.peaks (5.31, 5.31, 52.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 26 + HA ASP 26 OK 100 100 - 100 Peak 685 from cnoeabs.peaks (2.32, 5.31, 52.61 ppm; 3.60 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ASP 26 + HA ASP 26 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASP 26 + HA ASP 26 OK 100 100 100 100 2.6-2.7 3.0=100 HG2 GLU 54 - HA ASP 26 far 0 84 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 686 from cnoeabs.peaks (2.33, 5.31, 52.61 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 26 + HA ASP 26 OK 100 100 100 100 2.6-2.7 3.0=100 HB2 ASP 26 + HA ASP 26 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 54 - HA ASP 26 far 0 91 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 687 from cnoeabs.peaks (9.18, 5.31, 52.61 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 27 + HA ASP 26 OK 100 100 100 100 2.2-2.3 6322=100, 6323/3.0=52...(15) H LEU 12 - HA ASP 26 far 0 95 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 688 from cnoeabs.peaks (9.00, 2.32, 43.62 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 26 + HB2 ASP 26 OK 97 100 100 97 2.4-2.6 4.0=78, 8984/8049=39...(9) H ASP 26 + HB3 ASP 26 OK 96 100 100 97 3.6-3.7 4.0=78, 6317/1.8=60...(7) H SER 34 + HB3 ASP 26 OK 96 98 100 99 3.4-3.5 8216=83, 6426/8217=57...(5) H ILE 11 - HB2 ASP 26 far 0 73 0 - 4.2-4.3 H ILE 11 - HB3 ASP 26 far 0 73 0 - 4.7-5.0 H SER 34 - HB2 ASP 26 far 0 98 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 689 from cnoeabs.peaks (5.31, 2.32, 43.62 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB2 ASP 26 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 26 + HB3 ASP 26 OK 100 100 100 100 2.6-2.7 3.0=100 HA PHE 10 - HB3 ASP 26 far 0 99 0 - 5.5-5.8 HA PHE 10 - HB2 ASP 26 far 0 99 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 690 from cnoeabs.peaks (2.32, 2.32, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 Peak 691 from cnoeabs.peaks (2.33, 2.32, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Reference assignment not found: HB3 ASP 26 - HB2 ASP 26 Peak 692 from cnoeabs.peaks (9.18, 2.32, 43.62 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: H GLN 27 + HB3 ASP 26 OK 100 100 100 100 2.9-3.1 6323=100, 6322/3.0=75...(7) ! H GLN 27 - HB2 ASP 26 far 0 100 0 - 4.1-4.2 H LEU 12 - HB2 ASP 26 far 0 95 0 - 5.7-5.9 H LEU 12 - HB3 ASP 26 far 0 94 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 693 from cnoeabs.peaks (9.00, 2.33, 43.62 ppm; 3.71 A): 3 out of 6 assignments used, quality = 1.00: H ASP 26 + HB2 ASP 26 OK 97 100 100 97 2.4-2.6 4.0=78, 8984/8049=40...(9) H SER 34 + HB3 ASP 26 OK 97 98 100 99 3.4-3.5 8216=86, 6426/8217=57...(5) * H ASP 26 + HB3 ASP 26 OK 97 100 100 97 3.6-3.7 4.0=78, 6317/1.8=60...(7) H ILE 11 - HB2 ASP 26 far 0 73 0 - 4.2-4.3 H ILE 11 - HB3 ASP 26 far 0 73 0 - 4.7-5.0 H SER 34 - HB2 ASP 26 far 0 98 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 694 from cnoeabs.peaks (5.31, 2.33, 43.62 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 26 + HB3 ASP 26 OK 100 100 100 100 2.6-2.7 3.0=100 HA ASP 26 + HB2 ASP 26 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 10 - HB3 ASP 26 far 0 99 0 - 5.5-5.8 HA PHE 10 - HB2 ASP 26 far 0 99 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 695 from cnoeabs.peaks (2.32, 2.33, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Reference assignment not found: HB2 ASP 26 - HB3 ASP 26 Peak 696 from cnoeabs.peaks (2.33, 2.33, 43.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 26 + HB3 ASP 26 OK 100 100 - 100 HB2 ASP 26 + HB2 ASP 26 OK 100 100 - 100 Peak 697 from cnoeabs.peaks (9.18, 2.33, 43.62 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 27 + HB3 ASP 26 OK 100 100 100 100 2.9-3.1 6324=100, 6322/3.0=75...(7) H GLN 27 - HB2 ASP 26 far 0 100 0 - 4.1-4.2 H LEU 12 - HB2 ASP 26 far 0 94 0 - 5.7-5.9 H LEU 12 - HB3 ASP 26 far 0 95 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 698 from cnoeabs.peaks (9.18, 5.03, 53.30 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 27 + HA GLN 27 OK 100 100 100 100 2.9-2.9 2.9=100 H TRP 16 - HA LEU 17 far 0 56 0 - 5.0-5.4 HE1 TRP 80 - HA LEU 17 far 0 42 0 - 5.0-6.9 H LEU 12 - HA GLN 27 far 0 95 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 699 from cnoeabs.peaks (5.03, 5.03, 53.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HA GLN 27 OK 100 100 - 100 HA LEU 17 + HA LEU 17 OK 41 41 - 100 Peak 700 from cnoeabs.peaks (1.97, 5.03, 53.30 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 GLN 27 + HA GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 GLN 19 - HA LEU 17 far 0 55 0 - 7.8-8.8 HB VAL 69 - HA GLN 27 far 0 100 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 701 from cnoeabs.peaks (1.98, 5.03, 53.30 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLN 27 + HA GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 GLN 27 + HA GLN 27 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 GLN 19 - HA LEU 17 far 0 56 0 - 7.8-8.8 HB VAL 69 - HA GLN 27 far 0 100 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 702 from cnoeabs.peaks (2.07, 5.03, 53.30 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 27 + HA GLN 27 OK 100 100 100 100 3.7-3.7 3.9=100 QE MET 92 - HA LEU 17 far 0 30 0 - 7.6-9.6 HG3 GLU 110 - HA LEU 17 far 0 46 0 - 8.5-21.2 HG2 PRO 35 - HA GLN 27 far 0 99 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 703 from cnoeabs.peaks (2.18, 5.03, 53.30 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 27 + HA GLN 27 OK 100 100 100 100 3.7-3.7 3.9=100 HB2 ASN 20 - HA LEU 17 far 0 41 0 - 6.3-8.4 HG2 GLU 110 - HA LEU 17 far 0 47 0 - 7.5-22.3 HB2 PRO 35 - HA GLN 27 far 0 100 0 - 8.9-8.9 Violated in 0 structures by 0.00 A. Peak 706 from cnoeabs.peaks (8.52, 5.03, 53.30 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + HA GLN 27 OK 100 100 100 100 2.2-2.2 6351=100, 6352/3.0=47...(11) H SER 9 - HA GLN 27 far 0 98 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 707 from cnoeabs.peaks (9.18, 1.97, 31.64 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: H GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.7-2.7 6326=100, 6329/3.0=56...(15) * H GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.7-3.7 6327/1.8=85, 4.0=76...(15) H LEU 12 - HB VAL 69 far 0 72 0 - 5.7-6.1 H GLN 27 - HB VAL 69 far 0 80 0 - 9.4-9.6 H LEU 12 - HB3 GLN 27 far 0 95 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 708 from cnoeabs.peaks (5.03, 1.97, 31.64 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.4-2.4 3.0=100 HA GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HA PRO 35 - HB3 GLN 27 far 0 93 0 - 6.1-6.1 HA PRO 35 - HB2 GLN 27 far 0 93 0 - 7.3-7.3 HA GLN 27 - HB VAL 69 far 0 80 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 709 from cnoeabs.peaks (1.97, 1.97, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 80 80 - 100 HB3 PRO 100 + HB3 PRO 100 OK 49 49 - 100 Peak 710 from cnoeabs.peaks (1.98, 1.97, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 79 79 - 100 HB3 PRO 100 + HB3 PRO 100 OK 52 52 - 100 Reference assignment not found: HB3 GLN 27 - HB2 GLN 27 Peak 711 from cnoeabs.peaks (2.07, 1.97, 31.64 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.99: * HG2 GLN 27 + HB2 GLN 27 OK 99 100 100 99 2.4-2.4 3.0=88, 728/1.8=31...(18) HG2 GLN 27 - HB3 GLN 27 far 0 100 0 - 3.0-3.0 HG2 GLN 27 - HB2 LYS 31 far 0 89 0 - 8.5-9.8 HG2 PRO 35 - HB3 GLN 27 far 0 99 0 - 8.9-9.0 QE MET 92 - HB3 PRO 100 far 0 32 0 - 9.1-11.4 HG2 PRO 35 - HB2 GLN 27 far 0 99 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 712 from cnoeabs.peaks (2.18, 1.97, 31.64 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HG3 GLN 96 - HB3 PRO 100 far 0 52 0 - 6.9-9.7 HB VAL 102 - HB3 PRO 100 far 0 58 0 - 7.2-7.5 HB2 PRO 35 - HB3 GLN 27 far 0 100 0 - 8.1-8.2 HB2 PRO 35 - HB2 GLN 27 far 0 100 0 - 9.3-9.4 HG3 GLN 27 - HB2 LYS 31 far 0 89 0 - 9.6-10.9 HB VAL 102 - HB VAL 69 far 0 80 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 713 from cnoeabs.peaks (7.17, 1.97, 31.64 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.6-2.8 4.5=97, 1.7/6344=89...(9) HE21 GLN 27 + HB3 GLN 27 OK 100 100 100 100 3.6-3.8 4.5=97, 6338/3.0=85...(9) QD PHE 104 - HB3 PRO 100 far 0 59 0 - 7.5-8.7 HD1 TRP 60 - HB3 GLN 27 far 0 90 0 - 8.8-9.2 HD1 TRP 60 - HB2 GLN 27 far 0 91 0 - 8.8-9.3 HE21 GLN 27 - HB2 LYS 31 far 0 89 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 715 from cnoeabs.peaks (8.52, 1.97, 31.64 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * H ILE 28 + HB2 GLN 27 OK 100 100 100 100 3.2-3.3 6352=100, 6351/3.0=82...(10) H ILE 28 - HB3 GLN 27 far 0 100 0 - 4.3-4.3 H SER 9 - HB2 GLN 27 far 0 98 0 - 5.5-5.9 H SER 9 - HB3 GLN 27 far 0 98 0 - 7.1-7.5 H ILE 67 - HB VAL 69 far 0 67 0 - 7.1-7.3 H ILE 28 - HB VAL 69 far 0 80 0 - 9.5-9.7 H GLU 56 - HB VAL 69 far 0 61 0 - 9.6-10.2 H ILE 28 - HB2 LYS 31 far 0 89 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 716 from cnoeabs.peaks (9.18, 1.98, 31.64 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.7-2.7 6327=100, 6329/3.0=56...(15) H GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.7-3.7 6327/1.8=85, 4.0=76...(15) H LEU 12 - HB VAL 69 far 0 71 0 - 5.7-6.1 H GLN 27 - HB VAL 69 far 0 80 0 - 9.4-9.6 H LEU 12 - HB3 GLN 27 far 0 95 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 717 from cnoeabs.peaks (5.03, 1.98, 31.64 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HA GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.4-2.4 3.0=100 HA PRO 35 - HB3 GLN 27 far 0 93 0 - 6.1-6.1 HA PRO 35 - HB2 GLN 27 far 0 93 0 - 7.3-7.3 HA GLN 27 - HB VAL 69 far 0 80 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 718 from cnoeabs.peaks (1.97, 1.98, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 89 89 - 100 HB VAL 69 + HB VAL 69 OK 79 79 - 100 HB3 PRO 100 + HB3 PRO 100 OK 52 52 - 100 Reference assignment not found: HB2 GLN 27 - HB3 GLN 27 Peak 719 from cnoeabs.peaks (1.98, 1.98, 31.64 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLN 27 + HB3 GLN 27 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 90 90 - 100 HB VAL 69 + HB VAL 69 OK 78 78 - 100 HB3 PRO 100 + HB3 PRO 100 OK 54 54 - 100 Peak 720 from cnoeabs.peaks (2.07, 1.98, 31.64 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 27 + HB2 GLN 27 OK 99 100 100 99 2.4-2.4 3.0=88, 728/1.8=31...(18) ! HG2 GLN 27 - HB3 GLN 27 far 0 100 0 - 3.0-3.0 HG2 GLN 27 - HB2 LYS 31 far 0 90 0 - 8.5-9.8 HG2 PRO 35 - HB3 GLN 27 far 0 99 0 - 8.9-9.0 QE MET 92 - HB3 PRO 100 far 0 33 0 - 9.1-11.4 HG2 PRO 35 - HB2 GLN 27 far 0 99 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 721 from cnoeabs.peaks (2.18, 1.98, 31.64 ppm; 3.20 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 27 + HB3 GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HG3 GLN 27 + HB2 GLN 27 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 96 - HB3 PRO 100 far 0 55 0 - 6.9-9.7 HB VAL 102 - HB3 PRO 100 far 0 61 0 - 7.2-7.5 HB2 PRO 35 - HB3 GLN 27 far 0 100 0 - 8.1-8.2 HB2 PRO 35 - HB2 GLN 27 far 0 100 0 - 9.3-9.4 HG3 GLN 27 - HB2 LYS 31 far 0 90 0 - 9.6-10.9 HB VAL 102 - HB VAL 69 far 0 79 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 722 from cnoeabs.peaks (7.17, 1.98, 31.64 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: * HE21 GLN 27 + HB3 GLN 27 OK 100 100 100 100 3.6-3.8 4.5=97, 6338/3.0=85...(9) HE21 GLN 27 + HB2 GLN 27 OK 100 100 100 100 2.6-2.8 4.5=97, 1.7/6345=89...(9) QD PHE 104 - HB3 PRO 100 far 0 62 0 - 7.5-8.7 HD1 TRP 60 - HB3 GLN 27 far 0 91 0 - 8.8-9.2 HD1 TRP 60 - HB2 GLN 27 far 0 90 0 - 8.8-9.3 HE21 GLN 27 - HB2 LYS 31 far 0 90 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 724 from cnoeabs.peaks (8.52, 1.98, 31.64 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: H ILE 28 + HB2 GLN 27 OK 100 100 100 100 3.2-3.3 6353=100, 6351/3.0=82...(10) ! H ILE 28 - HB3 GLN 27 far 0 100 0 - 4.3-4.3 H SER 9 - HB2 GLN 27 far 0 98 0 - 5.5-5.9 H SER 9 - HB3 GLN 27 far 0 98 0 - 7.1-7.5 H ILE 67 - HB VAL 69 far 0 66 0 - 7.1-7.3 H ILE 28 - HB VAL 69 far 0 80 0 - 9.5-9.7 H GLU 56 - HB VAL 69 far 0 60 0 - 9.6-10.2 H ILE 28 - HB2 LYS 31 far 0 90 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 725 from cnoeabs.peaks (9.18, 2.07, 33.17 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.4-3.5 6328=100, 6329/1.8=92...(15) Violated in 0 structures by 0.00 A. Peak 726 from cnoeabs.peaks (5.03, 2.07, 33.17 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.7-3.7 3.9=87, 3.0/720=73...(18) HA PRO 35 - HG2 GLN 27 far 0 93 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 727 from cnoeabs.peaks (1.97, 2.07, 33.17 ppm; 2.93 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.4-2.4 711=100, 3.0/726=34...(17) HB3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.0-3.0 3.0=98, 1.8/720=70...(17) HB2 LYS 31 - HG2 GLN 27 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 728 from cnoeabs.peaks (1.98, 2.07, 33.17 ppm; 2.93 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.4-2.4 720=100, 3.0/726=34...(17) * HB3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.0-3.0 3.0=98, 1.8/720=70...(17) HB2 LYS 31 - HG2 GLN 27 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 729 from cnoeabs.peaks (2.07, 2.07, 33.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 27 + HG2 GLN 27 OK 100 100 - 100 Peak 730 from cnoeabs.peaks (2.18, 2.07, 33.17 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HG2 GLN 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 35 - HG2 GLN 27 far 0 100 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 731 from cnoeabs.peaks (7.17, 2.07, 33.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 27 + HG2 GLN 27 OK 100 100 100 100 2.2-2.3 3.5=100 HD1 TRP 60 - HG2 GLN 27 far 0 91 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 732 from cnoeabs.peaks (6.69, 2.07, 33.17 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HG2 GLN 27 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 733 from cnoeabs.peaks (8.52, 2.07, 33.17 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG2 GLN 27 OK 100 100 100 100 4.1-4.1 6354=88, 6352/711=76...(10) H SER 9 - HG2 GLN 27 far 0 98 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 734 from cnoeabs.peaks (9.18, 2.18, 33.17 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.2-2.2 6329=100, 6328/1.8=91...(13) H LEU 12 - HB VAL 102 far 0 93 0 - 6.5-6.9 H TRP 16 - HB VAL 102 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 735 from cnoeabs.peaks (5.03, 2.18, 33.17 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 27 + HG3 GLN 27 OK 100 100 100 100 3.7-3.7 3.9=93, 726/1.8=77...(16) HA PRO 35 - HG3 GLN 27 far 0 93 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 736 from cnoeabs.peaks (1.97, 2.18, 33.17 ppm; 2.98 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 GLU 101 - HB VAL 102 far 0 79 0 - 5.2-5.4 HB2 GLN 72 - HB VAL 102 far 0 93 0 - 5.3-5.5 HG2 PRO 100 - HB VAL 102 far 0 96 0 - 6.8-7.4 HB3 PRO 100 - HB VAL 102 far 0 90 0 - 7.2-7.5 HG3 PRO 100 - HB VAL 102 far 0 96 0 - 7.8-8.3 HB2 LYS 31 - HG3 GLN 27 far 0 100 0 - 9.6-10.9 HB VAL 69 - HB VAL 102 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 737 from cnoeabs.peaks (1.98, 2.18, 33.17 ppm; 2.98 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLN 27 + HG3 GLN 27 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 GLU 101 - HB VAL 102 far 0 73 0 - 5.2-5.4 HB2 GLN 72 - HB VAL 102 far 0 96 0 - 5.3-5.5 HG2 PRO 100 - HB VAL 102 far 0 94 0 - 6.8-7.4 HB3 PRO 100 - HB VAL 102 far 0 93 0 - 7.2-7.5 HG3 PRO 100 - HB VAL 102 far 0 94 0 - 7.8-8.3 HB2 LYS 31 - HG3 GLN 27 far 0 100 0 - 9.6-10.9 HB VAL 69 - HB VAL 102 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 738 from cnoeabs.peaks (2.07, 2.18, 33.17 ppm; 2.64 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 27 + HG3 GLN 27 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 92 - HB VAL 102 far 0 64 0 - 6.5-7.9 HG2 PRO 35 - HG3 GLN 27 far 0 99 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 739 from cnoeabs.peaks (2.18, 2.18, 33.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 27 + HG3 GLN 27 OK 100 100 - 100 HB VAL 102 + HB VAL 102 OK 99 99 - 100 Peak 740 from cnoeabs.peaks (7.17, 2.18, 33.17 ppm; 3.62 A): 2 out of 2 assignments used, quality = 1.00: * HE21 GLN 27 + HG3 GLN 27 OK 100 100 100 100 3.5-3.5 3.5=100 QD PHE 104 + HB VAL 102 OK 56 99 60 94 3.0-3.9 2.2/9012=60...(10) Violated in 0 structures by 0.00 A. Peak 741 from cnoeabs.peaks (6.69, 2.18, 33.17 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 27 + HG3 GLN 27 OK 100 100 100 100 4.1-4.1 3.5=100 Violated in 2 structures by 0.00 A. Peak 742 from cnoeabs.peaks (8.52, 2.18, 33.17 ppm; 5.11 A increased from 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 28 + HG3 GLN 27 OK 100 100 100 100 4.9-4.9 733/1.8=97, 6352/3.0=94...(7) H VAL 14 - HB VAL 102 far 0 84 0 - 5.8-6.5 H SER 9 - HG3 GLN 27 far 0 98 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 743 from cnoeabs.peaks (8.52, 4.25, 61.29 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 28 + HA ILE 28 OK 100 100 100 100 2.9-2.9 3.0=100 H SER 9 - HA ILE 28 far 0 98 0 - 5.0-5.3 H VAL 14 - HA VAL 102 far 0 63 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 744 from cnoeabs.peaks (4.25, 4.25, 61.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HA ILE 28 OK 100 100 - 100 HA VAL 102 + HA VAL 102 OK 78 78 - 100 Peak 745 from cnoeabs.peaks (1.62, 4.25, 61.29 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 28 + HA ILE 28 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 11 - HA VAL 102 far 0 78 0 - 6.4-6.9 HB ILE 11 - HA ILE 28 far 0 99 0 - 6.5-6.6 HB3 LYS 13 - HA VAL 102 far 0 70 0 - 7.1-7.3 HD2 LYS 31 - HA ILE 28 far 0 100 0 - 8.9-11.6 HD3 LYS 31 - HA ILE 28 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 746 from cnoeabs.peaks (0.78, 4.25, 61.29 ppm; 2.82 A): 1 out of 8 assignments used, quality = 1.00: * QG2 ILE 28 + HA ILE 28 OK 100 100 100 100 2.4-2.4 760=91, 6369/6367=51...(28) QD1 ILE 11 - HA ILE 28 far 0 96 0 - 3.6-3.8 QG1 VAL 29 - HA ILE 28 far 0 77 0 - 5.4-5.4 QD1 ILE 11 - HA VAL 102 far 0 74 0 - 6.6-7.1 QD2 LEU 36 - HA ILE 28 far 0 99 0 - 7.0-7.1 QG2 ILE 23 - HA VAL 102 far 0 68 0 - 7.3-7.8 QD1 ILE 23 - HA VAL 102 far 0 59 0 - 8.6-9.0 QG2 VAL 69 - HA VAL 102 far 0 81 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 747 from cnoeabs.peaks (1.27, 4.25, 61.29 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HG12 ILE 28 + HA ILE 28 OK 99 100 100 99 3.4-3.4 3.9=99 HB2 LYS 13 - HA VAL 102 far 0 43 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 748 from cnoeabs.peaks (0.95, 4.25, 61.29 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 28 + HA ILE 28 OK 100 100 100 100 2.5-2.5 776=96, 1.8/768=71...(26) QG1 VAL 76 - HA VAL 102 far 0 76 0 - 6.0-6.5 QG1 VAL 14 - HA VAL 102 far 0 80 0 - 6.6-7.1 QG1 VAL 25 - HA ILE 28 far 0 91 0 - 7.5-7.6 QG1 VAL 25 - HA VAL 102 far 0 68 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 749 from cnoeabs.peaks (0.68, 4.25, 61.29 ppm; 3.85 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 28 + HA ILE 28 OK 100 100 100 100 3.7-3.7 784=97, 2.1/748=76...(24) QD1 ILE 28 - HA VAL 102 far 0 81 0 - 8.1-8.5 QG2 VAL 21 - HA VAL 102 far 0 76 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 750 from cnoeabs.peaks (8.20, 4.25, 61.29 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + HA ILE 28 OK 100 100 100 100 2.1-2.1 6367=100, 6369/746=45...(10) H PHE 10 - HA ILE 28 far 0 91 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 751 from cnoeabs.peaks (8.52, 1.62, 37.39 ppm; 3.09 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 28 + HB ILE 28 OK 100 100 100 100 2.6-2.6 6359=100, 6361/3.0=45...(21) H SER 9 + HB ILE 28 OK 86 98 100 88 2.4-2.6 2.9/9031=33, 8035=32...(8) Violated in 0 structures by 0.00 A. Peak 752 from cnoeabs.peaks (4.25, 1.62, 37.39 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HB ILE 28 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 29 - HB ILE 28 far 0 95 0 - 4.8-4.8 Violated in 0 structures by 0.00 A. Peak 753 from cnoeabs.peaks (1.62, 1.62, 37.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 28 + HB ILE 28 OK 100 100 - 100 Peak 754 from cnoeabs.peaks (0.78, 1.62, 37.39 ppm; 2.70 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 28 + HB ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 11 - HB ILE 28 far 0 96 0 - 4.5-4.6 QG1 VAL 29 - HB ILE 28 far 0 77 0 - 6.3-6.3 QD2 LEU 36 - HB ILE 28 far 0 99 0 - 7.3-7.4 QG2 VAL 69 - HB ILE 28 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 755 from cnoeabs.peaks (1.27, 1.62, 37.39 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + HB ILE 28 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from cnoeabs.peaks (0.95, 1.62, 37.39 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + HB ILE 28 OK 100 100 100 100 3.0-3.0 3.0=100 QG1 VAL 25 - HB ILE 28 far 0 91 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 757 from cnoeabs.peaks (0.68, 1.62, 37.39 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + HB ILE 28 OK 100 100 100 100 2.5-2.6 785=100, 765/2.1=63...(25) Violated in 0 structures by 0.00 A. Peak 758 from cnoeabs.peaks (8.20, 1.62, 37.39 ppm; 4.45 A increased from 4.19 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 29 + HB ILE 28 OK 100 100 100 100 4.2-4.2 6368=100, 6369/2.1=98...(8) H PHE 10 + HB ILE 28 OK 91 91 100 100 4.2-4.4 8710=80, 790/785=77...(14) Violated in 0 structures by 0.00 A. Peak 759 from cnoeabs.peaks (8.52, 0.78, 17.00 ppm; 3.87 A increased from 3.44 A): 2 out of 4 assignments used, quality = 1.00: * H ILE 28 + QG2 ILE 28 OK 100 100 100 100 3.8-3.8 6360=99, 6359/2.1=89...(15) H SER 9 + QG2 ILE 28 OK 92 98 100 94 3.5-3.7 8034=49, 8035/2.1=45...(7) H VAL 14 - QG2 ILE 23 far 0 72 0 - 5.3-5.8 H ASP 46 - QG2 ILE 23 far 0 90 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 760 from cnoeabs.peaks (4.25, 0.78, 17.00 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: * HA ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.4-2.4 746=100, 6367/6369=55...(28) HA VAL 29 - QG2 ILE 28 far 0 95 0 - 3.9-4.0 HA ALA 47 - QG2 ILE 23 far 0 74 0 - 5.0-5.3 HA ALA 24 - QG2 ILE 23 far 0 91 0 - 5.4-5.4 HA ASN 87 - QG2 ILE 90 far 0 79 0 - 6.5-7.9 HA VAL 102 - QG2 ILE 23 far 0 88 0 - 7.3-7.8 HB THR 74 - QG2 ILE 23 far 0 72 0 - 7.8-8.0 HA SER 38 - QG2 ILE 23 far 0 87 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 761 from cnoeabs.peaks (1.62, 0.78, 17.00 ppm; 2.64 A): 1 out of 10 assignments used, quality = 1.00: * HB ILE 28 + QG2 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 13 - QG2 ILE 23 far 0 79 0 - 6.3-6.7 HB ILE 11 - QG2 ILE 28 far 0 99 0 - 6.3-6.4 HD2 LYS 31 - QG2 ILE 28 far 0 100 0 - 7.3-9.4 HD3 LYS 31 - QG2 ILE 28 far 0 100 0 - 7.4-9.5 HB2 GLN 50 - QG2 ILE 23 far 0 90 0 - 7.8-8.3 HB2 LEU 70 - QG2 ILE 23 far 0 85 0 - 8.4-8.9 HB3 PRO 43 - QG2 ILE 23 far 0 78 0 - 8.8-9.0 HB2 ARG 44 - QG2 ILE 23 far 0 91 0 - 9.0-9.3 HB ILE 11 - QG2 ILE 23 far 0 87 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 762 from cnoeabs.peaks (0.78, 0.78, 17.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 78 78 - 100 Peak 763 from cnoeabs.peaks (1.27, 0.78, 17.00 ppm; 3.23 A increased from 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 28 + QG2 ILE 28 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 83 - QG2 ILE 90 far 0 72 0 - 3.8-5.2 HB2 LYS 13 - QG2 ILE 23 far 0 50 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 764 from cnoeabs.peaks (0.95, 0.78, 17.00 ppm; 2.67 A): 1 out of 10 assignments used, quality = 0.99: * HG13 ILE 28 + QG2 ILE 28 OK 99 100 100 99 2.5-2.5 3.2=59, 2.1/765=50...(22) QG1 VAL 14 - QG2 ILE 23 poor 19 90 25 83 2.6-3.1 8121/11149=27...(10) QG1 VAL 76 - QG2 ILE 23 far 0 86 0 - 3.1-3.5 HB2 LEU 15 - QG2 ILE 23 far 0 90 0 - 5.8-6.2 QG2 THR 74 - QG2 ILE 23 far 0 89 0 - 6.8-7.0 QG1 VAL 25 - QG2 ILE 23 far 0 78 0 - 7.2-7.4 QG1 VAL 25 - QG2 ILE 28 far 0 91 0 - 7.5-7.7 QG1 VAL 76 - QG2 ILE 90 far 0 97 0 - 8.0-9.1 QG1 VAL 14 - QG2 ILE 90 far 0 99 0 - 9.0-10.0 HG3 LYS 52 - QG2 ILE 23 far 0 85 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 765 from cnoeabs.peaks (0.68, 0.78, 17.00 ppm; 2.40 A): 2 out of 5 assignments used, quality = 0.97: * QD1 ILE 28 + QG2 ILE 28 OK 96 100 100 96 1.9-1.9 786=48, 785/2.1=41...(22) QD1 ILE 90 + QG2 ILE 90 OK 25 88 40 72 2.2-3.1 3.2=42, 2.1/3554=20...(11) QG2 VAL 21 - QG2 ILE 23 far 0 85 0 - 2.7-3.2 QG2 VAL 21 - QG2 ILE 90 far 0 96 0 - 8.9-9.9 QD1 ILE 90 - QG2 ILE 23 far 0 76 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 766 from cnoeabs.peaks (8.20, 0.78, 17.00 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * H VAL 29 + QG2 ILE 28 OK 100 100 100 100 2.7-2.7 6369=100, 6367/746=62...(10) H PHE 10 - QG2 ILE 28 far 0 91 0 - 5.2-5.3 HE3 TRP 42 - QG2 ILE 23 far 0 62 0 - 6.8-7.1 H PHE 79 - QG2 ILE 23 far 0 56 0 - 7.2-7.7 H LEU 70 - QG2 ILE 23 far 0 78 0 - 8.8-9.1 H PHE 79 - QG2 ILE 90 far 0 66 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 767 from cnoeabs.peaks (8.52, 1.27, 27.47 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.2-2.3 6361=100, 6362/1.8=71...(23) H SER 9 - HG12 ILE 28 far 0 98 0 - 4.2-4.5 Violated in 0 structures by 0.00 A. Peak 768 from cnoeabs.peaks (4.25, 1.27, 27.47 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HG12 ILE 28 OK 100 100 100 100 3.4-3.4 747=81, 748/1.8=75...(30) HA VAL 29 - HG12 ILE 28 far 0 95 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 769 from cnoeabs.peaks (1.62, 1.27, 27.47 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.3-2.4 3.0=100 HB ILE 11 - HG12 ILE 28 far 0 99 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 770 from cnoeabs.peaks (0.78, 1.27, 27.47 ppm; 3.22 A increased from 2.87 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 28 + HG12 ILE 28 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 ILE 11 + HG12 ILE 28 OK 95 96 100 100 3.1-3.2 2.1/10288=58...(16) QD2 LEU 36 - HG12 ILE 28 far 0 99 0 - 6.3-6.5 QG1 VAL 29 - HG12 ILE 28 far 0 77 0 - 7.7-7.7 QG2 VAL 69 - HG12 ILE 28 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 771 from cnoeabs.peaks (1.27, 1.27, 27.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + HG12 ILE 28 OK 100 100 - 100 Peak 772 from cnoeabs.peaks (0.95, 1.27, 27.47 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 28 + HG12 ILE 28 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 25 - HG12 ILE 28 far 0 91 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 773 from cnoeabs.peaks (0.68, 1.27, 27.47 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + HG12 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 774 from cnoeabs.peaks (8.20, 1.27, 27.47 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.91: H PHE 10 + HG12 ILE 28 OK 91 91 100 100 3.3-3.3 790/2.1=82, 3.0/9042=55...(15) ! H VAL 29 - HG12 ILE 28 far 0 100 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 775 from cnoeabs.peaks (8.52, 0.95, 27.47 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + HG13 ILE 28 OK 100 100 100 100 3.0-3.1 6362=100, 6361/1.8=81...(19) H SER 9 - HG13 ILE 28 far 0 98 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 776 from cnoeabs.peaks (4.25, 0.95, 27.47 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.5-2.5 748=100, 768/1.8=72...(26) HA VAL 29 - HG13 ILE 28 far 0 95 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 777 from cnoeabs.peaks (1.62, 0.95, 27.47 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 28 + HG13 ILE 28 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 11 - HG13 ILE 28 far 0 99 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 778 from cnoeabs.peaks (0.78, 0.95, 27.47 ppm; 2.89 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.5-2.5 764=84, 765/2.1=57...(22) QD1 ILE 11 + HG13 ILE 28 OK 92 96 100 96 2.0-2.0 786/2.1=31, ~10288=30...(15) QD2 LEU 36 - HG13 ILE 28 far 0 99 0 - 6.9-7.1 QG1 VAL 29 - HG13 ILE 28 far 0 77 0 - 7.4-7.5 QG2 VAL 69 - HG13 ILE 28 far 0 100 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 779 from cnoeabs.peaks (1.27, 0.95, 27.47 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 28 + HG13 ILE 28 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 780 from cnoeabs.peaks (0.95, 0.95, 27.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 28 + HG13 ILE 28 OK 100 100 - 100 Peak 781 from cnoeabs.peaks (0.68, 0.95, 27.47 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 28 + HG13 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 782 from cnoeabs.peaks (8.20, 0.95, 27.47 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + HG13 ILE 28 OK 100 100 100 100 4.6-4.6 6371=100, 6367/748=92...(8) H PHE 10 - HG13 ILE 28 far 0 91 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 783 from cnoeabs.peaks (8.52, 0.68, 12.63 ppm; 3.94 A increased from 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 28 + QD1 ILE 28 OK 100 100 100 100 3.8-3.9 6363=97, 6361/2.1=84...(21) H SER 9 - QD1 ILE 28 far 10 98 10 - 4.0-4.3 Violated in 0 structures by 0.00 A. Peak 784 from cnoeabs.peaks (4.25, 0.68, 12.63 ppm; 3.90 A increased from 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 28 + QD1 ILE 28 OK 100 100 100 100 3.7-3.7 749=100, 748/2.1=78...(24) HA VAL 29 - QD1 ILE 28 far 0 95 0 - 6.4-6.4 HA ASN 87 - QD1 ILE 90 far 0 45 0 - 7.8-9.2 HA VAL 102 - QD1 ILE 28 far 0 99 0 - 8.1-8.5 HA3 GLY 106 - QD1 ILE 90 far 0 56 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 785 from cnoeabs.peaks (1.62, 0.68, 12.63 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.5-2.6 757=80, 2.1/765=57...(25) HB ILE 11 - QD1 ILE 28 far 0 99 0 - 4.5-4.6 HD2 LYS 31 - QD1 ILE 28 far 0 100 0 - 9.6-11.9 HB3 LYS 13 - QD1 ILE 28 far 0 92 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 786 from cnoeabs.peaks (0.78, 0.68, 12.63 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 28 + QD1 ILE 28 OK 99 100 100 99 1.9-1.9 765=79, 2.1/785=41...(22) QD1 ILE 11 + QD1 ILE 28 OK 89 96 100 93 1.9-2.1 2.1/8552=35, 2.1/8763=29...(16) QG2 ILE 90 - QD1 ILE 90 poor 18 64 40 69 2.2-3.1 3.2=42, 2563/2.1=21...(9) QD2 LEU 36 - QD1 ILE 28 far 0 99 0 - 6.9-7.1 QG1 VAL 29 - QD1 ILE 28 far 0 77 0 - 7.1-7.1 QG2 VAL 69 - QD1 ILE 28 far 0 100 0 - 8.0-8.2 QG2 ILE 23 - QD1 ILE 90 far 0 53 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 787 from cnoeabs.peaks (1.27, 0.68, 12.63 ppm; 2.78 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 83 - QD1 ILE 90 far 0 40 0 - 4.0-6.0 HB2 LYS 13 - QD1 ILE 28 far 0 61 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 788 from cnoeabs.peaks (0.95, 0.68, 12.63 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 28 + QD1 ILE 28 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 76 - QD1 ILE 90 far 0 60 0 - 5.8-7.1 QG1 VAL 25 - QD1 ILE 28 far 0 91 0 - 6.3-6.6 QG1 VAL 14 - QD1 ILE 90 far 0 63 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 789 from cnoeabs.peaks (0.68, 0.68, 12.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 28 + QD1 ILE 28 OK 100 100 - 100 QD1 ILE 90 + QD1 ILE 90 OK 52 52 - 100 Peak 790 from cnoeabs.peaks (8.20, 0.68, 12.63 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.91: H PHE 10 + QD1 ILE 28 OK 91 91 100 100 3.5-3.7 8043=69, 774/2.1=58...(17) ! H VAL 29 - QD1 ILE 28 far 0 100 0 - 5.1-5.1 H PHE 79 - QD1 ILE 90 far 0 36 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 791 from cnoeabs.peaks (8.20, 4.24, 60.60 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + HA VAL 29 OK 100 100 100 100 2.9-2.9 3.0=100 H PHE 10 - HA VAL 29 far 0 91 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 792 from cnoeabs.peaks (4.24, 4.24, 60.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 29 + HA VAL 29 OK 100 100 - 100 HA VAL 102 + HA VAL 102 OK 74 74 - 100 Peak 793 from cnoeabs.peaks (1.81, 4.24, 60.60 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 29 + HA VAL 29 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 76 - HA VAL 102 far 0 48 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 794 from cnoeabs.peaks (0.72, 4.24, 60.60 ppm; 2.55 A): 2 out of 4 assignments used, quality = 0.99: * QG2 VAL 29 + HA VAL 29 OK 98 100 100 98 2.4-2.5 804=84, 2.1/810=51...(9) QG1 VAL 29 + HA VAL 29 OK 78 82 100 95 2.2-2.2 810=67, 2.1/804=52...(12) QD1 ILE 23 - HA VAL 102 far 0 52 0 - 8.6-9.0 QG2 VAL 21 - HA VAL 102 far 0 52 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 795 from cnoeabs.peaks (0.75, 4.24, 60.60 ppm; 2.60 A): 2 out of 8 assignments used, quality = 1.00: * QG1 VAL 29 + HA VAL 29 OK 98 100 100 98 2.2-2.2 810=87, 2.1/804=54...(12) QG2 VAL 29 + HA VAL 29 OK 79 82 100 96 2.4-2.5 804=73, 2.1/810=53...(9) QG2 ILE 28 - HA VAL 29 far 0 77 0 - 3.9-4.0 QD1 ILE 11 - HA VAL 102 far 0 70 0 - 6.6-7.1 QD1 ILE 11 - HA VAL 29 far 0 97 0 - 7.4-7.5 QD2 LEU 36 - HA VAL 29 far 0 61 0 - 8.2-8.3 QD1 ILE 23 - HA VAL 102 far 0 75 0 - 8.6-9.0 QG2 VAL 69 - HA VAL 102 far 0 55 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 796 from cnoeabs.peaks (8.94, 4.24, 60.60 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 30 + HA VAL 29 OK 100 100 100 100 2.4-2.4 3.5=100 H ALA 24 - HA VAL 102 far 0 67 0 - 7.8-8.0 H ILE 11 - HA VAL 102 far 0 49 0 - 8.0-8.4 H ILE 11 - HA VAL 29 far 0 75 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 797 from cnoeabs.peaks (8.20, 1.81, 33.28 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 29 + HB VAL 29 OK 100 100 100 100 2.7-2.7 6374=100, 6375/2.1=72...(9) Violated in 0 structures by 0.00 A. Peak 798 from cnoeabs.peaks (4.24, 1.81, 33.28 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 29 + HB VAL 29 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 28 - HB VAL 29 far 0 95 0 - 4.8-4.8 Violated in 0 structures by 0.00 A. Peak 799 from cnoeabs.peaks (1.81, 1.81, 33.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + HB VAL 29 OK 100 100 - 100 Peak 800 from cnoeabs.peaks (0.72, 1.81, 33.28 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 29 + HB VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 29 + HB VAL 29 OK 82 82 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 801 from cnoeabs.peaks (0.75, 1.81, 33.28 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 29 + HB VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 29 + HB VAL 29 OK 82 82 100 100 2.1-2.1 2.1=100 QG2 ILE 28 - HB VAL 29 far 0 77 0 - 4.7-4.7 QD1 ILE 11 - HB VAL 29 far 0 97 0 - 7.5-7.7 QD2 LEU 36 - HB VAL 29 far 0 61 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 803 from cnoeabs.peaks (8.20, 0.72, 20.00 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + QG2 VAL 29 OK 100 100 100 100 2.3-2.4 6375=100, 6374/2.1=63...(14) H PHE 10 - QG2 VAL 29 far 0 91 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 804 from cnoeabs.peaks (4.24, 0.72, 20.00 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.93: * HA VAL 29 + QG2 VAL 29 OK 93 100 100 93 2.4-2.5 3.2=60, 3.0/6375=42...(9) HA ILE 28 - QG2 VAL 29 far 0 95 0 - 3.5-3.6 Violated in 0 structures by 0.00 A. Peak 805 from cnoeabs.peaks (1.81, 0.72, 20.00 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + QG2 VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 806 from cnoeabs.peaks (0.72, 0.72, 20.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 29 + QG2 VAL 29 OK 100 100 - 100 Peak 807 from cnoeabs.peaks (0.75, 0.72, 20.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: QG2 VAL 29 + QG2 VAL 29 OK 82 82 - 100 Reference assignment not found: QG1 VAL 29 - QG2 VAL 29 Peak 809 from cnoeabs.peaks (8.20, 0.75, 20.64 ppm; 4.04 A increased from 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 29 + QG1 VAL 29 OK 100 100 100 100 3.8-3.8 4.0=100 H PHE 10 - QG1 VAL 29 far 0 91 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 810 from cnoeabs.peaks (4.24, 0.75, 20.64 ppm; 2.73 A): 1 out of 2 assignments used, quality = 0.94: * HA VAL 29 + QG1 VAL 29 OK 94 100 100 94 2.2-2.2 3.2=62, 794/2.1=35...(12) HA ILE 28 - QG1 VAL 29 far 0 95 0 - 5.4-5.4 Violated in 0 structures by 0.00 A. Peak 811 from cnoeabs.peaks (1.81, 0.75, 20.64 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB VAL 29 + QG1 VAL 29 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 812 from cnoeabs.peaks (0.72, 0.75, 20.64 ppm; diagonal): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 29 + QG1 VAL 29 OK 82 82 - 100 Reference assignment not found: QG2 VAL 29 - QG1 VAL 29 Peak 813 from cnoeabs.peaks (0.75, 0.75, 20.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 29 + QG1 VAL 29 OK 100 100 - 100 Peak 814 from cnoeabs.peaks (8.94, 0.75, 20.64 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 30 + QG1 VAL 29 OK 100 100 100 100 2.0-2.0 4.2=100 H ILE 11 - QG1 VAL 29 far 0 75 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 815 from cnoeabs.peaks (8.94, 3.61, 46.79 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + HA2 GLY 30 OK 100 100 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 816 from cnoeabs.peaks (3.61, 3.61, 46.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 30 + HA2 GLY 30 OK 100 100 - 100 Peak 817 from cnoeabs.peaks (3.92, 3.61, 46.79 ppm; 2.59 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 30 + HA2 GLY 30 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 819 from cnoeabs.peaks (8.94, 3.92, 46.79 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 30 + HA3 GLY 30 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 820 from cnoeabs.peaks (3.61, 3.92, 46.79 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 30 + HA3 GLY 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 SER 9 - HA3 GLY 30 far 0 65 0 - 7.1-9.0 HB2 SER 9 - HA3 GLY 30 far 0 70 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 821 from cnoeabs.peaks (3.92, 3.92, 46.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 30 + HA3 GLY 30 OK 100 100 - 100 Peak 824 from cnoeabs.peaks (4.31, 4.31, 55.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HA LYS 31 OK 100 100 - 100 Peak 825 from cnoeabs.peaks (1.98, 4.31, 55.72 ppm; 3.17 A increased from 2.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HA LYS 31 OK 100 100 100 100 2.7-3.0 3.0=100 HB VAL 6 - HA LYS 31 far 0 96 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 826 from cnoeabs.peaks (1.67, 4.31, 55.72 ppm; 2.99 A increased from 2.81 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 827 from cnoeabs.peaks (1.42, 4.31, 55.72 ppm; 3.75 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.5-3.7 857=92, 1.8/868=88...(12) QB ALA 3 - HA LYS 31 far 0 61 0 - 8.2-21.3 Violated in 0 structures by 0.00 A. Peak 828 from cnoeabs.peaks (1.37, 4.31, 55.72 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.95: * HG3 LYS 31 + HA LYS 31 OK 95 100 100 95 2.2-2.8 868=69, 839/3.0=42...(12) QB ALA 3 - HA LYS 31 far 0 96 0 - 8.2-21.3 Violated in 3 structures by 0.00 A. Peak 829 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 3.60 A increased from 2.88 A): 2 out of 3 assignments used, quality = 0.99: * HD2 LYS 31 + HA LYS 31 OK 95 100 95 100 2.6-3.7 3.0/828=70, 3.0/827=53...(18) HD3 LYS 31 + HA LYS 31 OK 85 100 85 100 2.5-3.8 3.0/828=70, 3.0/827=53...(18) HB ILE 28 - HA LYS 31 far 0 100 0 - 9.7-9.7 Violated in 0 structures by 0.00 A. Peak 830 from cnoeabs.peaks (1.62, 4.31, 55.72 ppm; 3.60 A increased from 2.88 A): 2 out of 3 assignments used, quality = 0.99: HD2 LYS 31 + HA LYS 31 OK 95 100 95 100 2.6-3.7 3.0/828=70, 3.0/827=53...(18) * HD3 LYS 31 + HA LYS 31 OK 85 100 85 100 2.5-3.8 3.0/828=70, 3.0/827=53...(18) HB ILE 28 - HA LYS 31 far 0 100 0 - 9.7-9.7 Violated in 0 structures by 0.00 A. Peak 831 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 5.11 A increased from 4.09 A): 2 out of 2 assignments used, quality = 0.99: HE3 LYS 31 + HA LYS 31 OK 90 100 90 100 2.0-5.5 3.9/828=89, 3.9/827=77...(17) * HE2 LYS 31 + HA LYS 31 OK 90 100 90 100 2.8-5.5 903/3.0=96, 3.9/828=89...(16) Violated in 0 structures by 0.00 A. Peak 832 from cnoeabs.peaks (2.94, 4.31, 55.72 ppm; 5.11 A increased from 4.09 A): 2 out of 2 assignments used, quality = 0.99: * HE3 LYS 31 + HA LYS 31 OK 90 100 90 100 2.0-5.5 3.9/828=89, 3.9/827=77...(17) HE2 LYS 31 + HA LYS 31 OK 90 100 90 100 2.8-5.5 903/3.0=96, 3.9/828=89...(16) Violated in 0 structures by 0.00 A. Peak 833 from cnoeabs.peaks (8.00, 4.31, 55.72 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA LYS 31 OK 100 100 100 100 3.5-3.5 3.6=98, 6405/3.0=49...(7) Violated in 0 structures by 0.00 A. Peak 835 from cnoeabs.peaks (4.31, 1.98, 31.91 ppm; 3.06 A increased from 2.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 836 from cnoeabs.peaks (1.98, 1.98, 31.91 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 HB3 GLN 27 + HB3 GLN 27 OK 90 90 - 100 HB2 GLN 27 + HB2 GLN 27 OK 89 89 - 100 HB3 PRO 100 + HB3 PRO 100 OK 85 85 - 100 Peak 837 from cnoeabs.peaks (1.67, 1.98, 31.91 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 25 - HB3 GLN 27 far 0 55 0 - 6.6-6.9 HB VAL 25 - HB2 GLN 27 far 0 54 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 838 from cnoeabs.peaks (1.42, 1.98, 31.91 ppm; 3.01 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 LEU 36 + HB3 GLN 27 OK 50 55 100 91 2.3-2.4 3.1/8253=30, 1.8/9168=21...(19) HB2 LEU 36 - HB2 GLN 27 far 0 54 0 - 4.0-4.1 HG13 ILE 11 - HB2 GLN 27 far 0 89 0 - 6.2-6.3 HG13 ILE 11 - HB3 GLN 27 far 0 90 0 - 6.3-6.4 QB ALA 3 - HB2 LYS 31 far 0 61 0 - 9.6-22.4 QB ALA 57 - HB3 GLN 27 far 0 80 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 839 from cnoeabs.peaks (1.37, 1.98, 31.91 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.5-2.7 3.0=91, 828/3.0=47...(24) HD3 LYS 58 - HB3 GLN 27 far 0 87 0 - 6.9-7.2 HD3 LYS 58 - HB2 GLN 27 far 0 87 0 - 7.9-8.2 QB ALA 3 - HB2 LYS 31 far 0 96 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 840 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 0 out of 10 assignments used, quality = 0.00: ! HD2 LYS 31 - HB2 LYS 31 far 0 100 0 - 3.4-4.2 HD3 LYS 31 - HB2 LYS 31 far 0 100 0 - 3.4-4.2 HD2 LYS 58 - HB3 GLN 27 far 0 89 0 - 5.4-5.7 HB ILE 28 - HB2 GLN 27 far 0 89 0 - 5.4-5.5 HD2 LYS 58 - HB2 GLN 27 far 0 89 0 - 6.4-6.7 HB ILE 28 - HB3 GLN 27 far 0 89 0 - 6.8-6.8 HB ILE 11 - HB3 GLN 27 far 0 88 0 - 7.6-7.7 HB ILE 11 - HB2 GLN 27 far 0 88 0 - 8.0-8.1 HB ILE 28 - HB2 LYS 31 far 0 100 0 - 9.4-10.3 HB2 LEU 55 - HB3 GLN 27 far 0 78 0 - 9.7-10.0 Violated in 20 structures by 0.64 A. Peak 841 from cnoeabs.peaks (1.62, 1.98, 31.91 ppm; 2.59 A): 0 out of 10 assignments used, quality = 0.00: HD2 LYS 31 - HB2 LYS 31 far 0 100 0 - 3.4-4.2 ! HD3 LYS 31 - HB2 LYS 31 far 0 100 0 - 3.4-4.2 HD2 LYS 58 - HB3 GLN 27 far 0 89 0 - 5.4-5.7 HB ILE 28 - HB2 GLN 27 far 0 89 0 - 5.4-5.5 HD2 LYS 58 - HB2 GLN 27 far 0 89 0 - 6.4-6.7 HB ILE 28 - HB3 GLN 27 far 0 89 0 - 6.8-6.8 HB ILE 11 - HB3 GLN 27 far 0 88 0 - 7.6-7.7 HB ILE 11 - HB2 GLN 27 far 0 88 0 - 8.0-8.1 HB ILE 28 - HB2 LYS 31 far 0 100 0 - 9.4-10.3 HB2 LEU 55 - HB3 GLN 27 far 0 78 0 - 9.7-10.0 Violated in 20 structures by 0.64 A. Peak 842 from cnoeabs.peaks (2.94, 1.98, 31.91 ppm; 5.07 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 31 + HB2 LYS 31 OK 95 100 95 100 3.6-5.3 903/1.8=100, 5.2=93...(34) HE3 LYS 31 + HB2 LYS 31 OK 95 100 95 100 3.9-5.3 5.2=93, ~914=90, ~903=90...(35) HB2 TRP 60 - HB2 GLN 27 far 0 72 0 - 9.4-9.9 HB2 PHE 104 - HB3 PRO 100 far 0 90 0 - 9.6-10.5 HB2 TRP 60 - HB3 GLN 27 far 0 72 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 843 from cnoeabs.peaks (2.94, 1.98, 31.91 ppm; 5.07 A): 2 out of 5 assignments used, quality = 1.00: HE2 LYS 31 + HB2 LYS 31 OK 95 100 95 100 3.6-5.3 903/1.8=100, 5.2=93...(34) * HE3 LYS 31 + HB2 LYS 31 OK 95 100 95 100 3.9-5.3 5.2=93, ~914=90, ~903=90...(35) HB2 TRP 60 - HB2 GLN 27 far 0 72 0 - 9.4-9.9 HB2 PHE 104 - HB3 PRO 100 far 0 90 0 - 9.6-10.5 HB2 TRP 60 - HB3 GLN 27 far 0 72 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 844 from cnoeabs.peaks (8.00, 1.98, 31.91 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 32 + HB2 LYS 31 OK 100 100 100 100 2.8-3.7 4.6=100 H GLN 96 - HB3 PRO 100 far 0 58 0 - 8.9-10.0 H GLY 32 - HB2 GLN 27 far 0 89 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 846 from cnoeabs.peaks (4.31, 1.67, 31.91 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 847 from cnoeabs.peaks (1.98, 1.67, 31.91 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 6 - HB3 LYS 31 far 0 96 0 - 9.6-17.4 HB3 GLN 19 - HB3 PRO 43 far 0 75 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 848 from cnoeabs.peaks (1.67, 1.67, 31.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 HB3 PRO 43 + HB3 PRO 43 OK 49 49 - 100 Peak 849 from cnoeabs.peaks (1.42, 1.67, 31.91 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.5-2.7 3.0=100 QB ALA 47 - HB3 PRO 43 far 0 74 0 - 6.5-6.6 HB ILE 77 - HB3 PRO 43 far 0 39 0 - 8.7-8.9 QB ALA 3 - HB3 LYS 31 far 0 61 0 - 8.9-21.6 Violated in 0 structures by 0.00 A. Peak 850 from cnoeabs.peaks (1.37, 1.67, 31.91 ppm; 3.17 A increased from 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 LYS 84 - HB3 PRO 43 far 0 74 0 - 7.3-11.3 HD3 LYS 84 - HB3 PRO 43 far 0 75 0 - 7.6-10.9 QB ALA 3 - HB3 LYS 31 far 0 96 0 - 8.9-21.6 Violated in 0 structures by 0.00 A. Peak 851 from cnoeabs.peaks (1.62, 1.67, 31.91 ppm; 2.53 A): 2 out of 4 assignments used, quality = 0.74: * HD2 LYS 31 + HB3 LYS 31 OK 54 100 55 98 2.0-3.6 881=55, 3.0/903=32...(38) HD3 LYS 31 + HB3 LYS 31 OK 44 100 45 98 2.1-3.5 892=45, 1.8/881=36...(38) HB2 ARG 44 - HB3 PRO 43 far 0 75 0 - 6.6-7.0 HB ILE 28 - HB3 LYS 31 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 852 from cnoeabs.peaks (1.62, 1.67, 31.91 ppm; 2.53 A): 2 out of 4 assignments used, quality = 0.74: HD2 LYS 31 + HB3 LYS 31 OK 54 100 55 98 2.0-3.6 881=55, 3.0/903=32...(38) * HD3 LYS 31 + HB3 LYS 31 OK 44 100 45 98 2.1-3.5 892=45, 1.8/881=36...(38) HB2 ARG 44 - HB3 PRO 43 far 0 75 0 - 6.6-7.0 HB ILE 28 - HB3 LYS 31 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 853 from cnoeabs.peaks (2.94, 1.67, 31.91 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.4-4.3 5.2=100 HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.2-4.3 5.2=100 HD2 ARG 44 - HB3 PRO 43 far 0 55 0 - 5.7-9.4 HD3 ARG 44 - HB3 PRO 43 far 0 53 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 854 from cnoeabs.peaks (2.94, 1.67, 31.91 ppm; 5.22 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.4-4.3 5.2=100 * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.2-4.3 5.2=100 HD2 ARG 44 - HB3 PRO 43 far 0 55 0 - 5.7-9.4 HD3 ARG 44 - HB3 PRO 43 far 0 53 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 855 from cnoeabs.peaks (8.00, 1.67, 31.91 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HB3 LYS 31 OK 100 100 100 100 2.9-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 857 from cnoeabs.peaks (4.31, 1.42, 24.63 ppm; 3.86 A increased from 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG2 LYS 31 OK 100 100 100 100 3.5-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 858 from cnoeabs.peaks (1.98, 1.42, 24.63 ppm; 2.98 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 859 from cnoeabs.peaks (1.67, 1.42, 24.63 ppm; 2.99 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 860 from cnoeabs.peaks (1.42, 1.42, 24.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 Peak 861 from cnoeabs.peaks (1.37, 1.42, 24.63 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 862 from cnoeabs.peaks (1.62, 1.42, 24.63 ppm; 2.92 A increased from 2.59 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=96, 892/3.0=24...(29) * HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.6-2.9 3.0=96, 892/3.0=30...(29) Violated in 0 structures by 0.00 A. Peak 863 from cnoeabs.peaks (1.62, 1.42, 24.63 ppm; 2.92 A increased from 2.59 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=96, 892/3.0=24...(29) HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.6-2.9 3.0=96, 892/3.0=30...(29) Violated in 0 structures by 0.00 A. Peak 864 from cnoeabs.peaks (2.94, 1.42, 24.63 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.0-3.5 3.9=70, 914/3.0=60...(30) HE3 LYS 31 + HG2 LYS 31 OK 85 100 85 100 2.0-4.0 3.9=70, 1.8/904=39...(31) Violated in 0 structures by 0.00 A. Peak 865 from cnoeabs.peaks (2.94, 1.42, 24.63 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.0-3.5 3.9=70, 914/3.0=60...(30) * HE3 LYS 31 + HG2 LYS 31 OK 85 100 85 100 2.0-4.0 3.9=70, 1.8/904=39...(31) Violated in 0 structures by 0.00 A. Peak 866 from cnoeabs.peaks (8.00, 1.42, 24.63 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HG2 LYS 31 OK 100 100 100 100 4.8-5.4 6406=100, 6405/3.0=98...(6) Violated in 0 structures by 0.00 A. Peak 868 from cnoeabs.peaks (4.31, 1.37, 24.63 ppm; 3.14 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-2.8 828=100, 3.0/839=54...(12) Violated in 0 structures by 0.00 A. Peak 869 from cnoeabs.peaks (1.98, 1.37, 24.63 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.5-2.7 3.0=100 HB VAL 6 - HG3 LYS 31 far 0 96 0 - 9.1-17.8 Violated in 0 structures by 0.00 A. Peak 870 from cnoeabs.peaks (1.67, 1.37, 24.63 ppm; 3.18 A increased from 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 871 from cnoeabs.peaks (1.42, 1.37, 24.63 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 3 - HG3 LYS 31 far 0 61 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 872 from cnoeabs.peaks (1.37, 1.37, 24.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 Peak 873 from cnoeabs.peaks (1.62, 1.37, 24.63 ppm; 2.89 A increased from 2.57 A): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-2.9 3.0=93, 3.6/839=37...(32) * HD2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-2.9 3.0=93, 3.6/839=37...(32) Violated in 0 structures by 0.00 A. Peak 874 from cnoeabs.peaks (1.62, 1.37, 24.63 ppm; 2.89 A increased from 2.57 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-2.9 3.0=93, 3.6/839=37...(32) HD2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-2.9 3.0=93, 3.6/839=37...(32) Violated in 0 structures by 0.00 A. Peak 875 from cnoeabs.peaks (2.94, 1.37, 24.63 ppm; 3.87 A increased from 3.44 A): 2 out of 2 assignments used, quality = 0.99: * HE2 LYS 31 + HG3 LYS 31 OK 95 100 95 100 2.0-4.0 3.9=97, 914/3.0=72...(29) HE3 LYS 31 + HG3 LYS 31 OK 75 100 75 100 3.1-4.0 3.9=97, ~914=43, ~903=43...(30) Violated in 0 structures by 0.00 A. Peak 876 from cnoeabs.peaks (2.94, 1.37, 24.63 ppm; 3.87 A increased from 3.44 A): 2 out of 2 assignments used, quality = 0.99: HE2 LYS 31 + HG3 LYS 31 OK 95 100 95 100 2.0-4.0 3.9=97, 914/3.0=72...(29) * HE3 LYS 31 + HG3 LYS 31 OK 75 100 75 100 3.1-4.0 3.9=97, ~914=43, ~903=43...(30) Violated in 0 structures by 0.00 A. Peak 877 from cnoeabs.peaks (8.00, 1.37, 24.63 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HG3 LYS 31 OK 100 100 100 100 4.3-5.0 6407=98, 833/828=93...(6) Violated in 0 structures by 0.00 A. Peak 879 from cnoeabs.peaks (4.31, 1.62, 28.68 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.98: * HA LYS 31 + HD2 LYS 31 OK 90 100 90 100 2.6-3.7 828/3.0=68, 827/3.0=51...(18) HA LYS 31 + HD3 LYS 31 OK 80 100 80 100 2.5-3.8 828/3.0=68, 827/3.0=51...(18) Violated in 0 structures by 0.00 A. Peak 880 from cnoeabs.peaks (1.98, 1.62, 28.68 ppm; 3.21 A): 0 out of 12 assignments used, quality = 0.00: ! HB2 LYS 31 - HD2 LYS 31 far 0 100 0 - 3.4-4.2 HB2 LYS 31 - HD3 LYS 31 far 0 100 0 - 3.4-4.2 HB3 GLU 63 - HG13 ILE 67 far 0 48 0 - 4.9-5.1 HB3 LEU 70 - HG13 ILE 67 far 0 58 0 - 5.4-5.7 HB3 GLN 27 - HD2 LYS 58 far 0 98 0 - 5.4-5.7 HB2 GLU 54 - HD2 LYS 58 far 0 85 0 - 5.5-6.1 HB2 GLU 54 - HB2 GLN 50 far 0 89 0 - 6.0-6.9 HB2 GLN 27 - HD2 LYS 58 far 0 97 0 - 6.4-6.7 HB VAL 6 - HD3 LYS 31 far 0 96 0 - 9.1-18.5 HB VAL 69 - HG13 ILE 67 far 0 82 0 - 9.1-9.2 HB VAL 6 - HD2 LYS 31 far 0 96 0 - 9.8-18.9 HB VAL 69 - HD2 LYS 58 far 0 97 0 - 9.9-10.4 Violated in 7 structures by 0.01 A. Peak 881 from cnoeabs.peaks (1.67, 1.62, 28.68 ppm; 2.40 A): 2 out of 4 assignments used, quality = 0.73: * HB3 LYS 31 + HD2 LYS 31 OK 53 100 55 96 2.0-3.6 851=47, 914/3.0=28...(35) HB3 LYS 31 + HD3 LYS 31 OK 43 100 45 96 2.1-3.5 851=38, 852/1.8=31...(34) HB VAL 25 - HD2 LYS 58 far 0 63 0 - 7.2-7.9 HB VAL 25 - HB2 GLN 50 far 0 67 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 882 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.96 A increased from 2.49 A): 2 out of 12 assignments used, quality = 1.00: HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.6-2.9 3.0=100 QB ALA 47 - HB2 GLN 50 far 0 100 0 - 5.2-5.6 QB ALA 57 - HD2 LYS 58 far 0 90 0 - 5.3-5.5 HB2 LEU 36 - HD2 LYS 58 far 0 63 0 - 5.6-5.8 HG LEU 70 - HG13 ILE 67 far 0 83 0 - 6.3-6.7 HB3 LYS 52 - HB2 GLN 50 far 0 81 0 - 6.9-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 61 0 - 8.0-10.4 QB ALA 57 - HB2 GLN 50 far 0 94 0 - 8.4-8.9 QB ALA 3 - HD2 LYS 31 far 0 61 0 - 8.7-22.7 HG LEU 70 - HB2 GLN 50 far 0 100 0 - 9.8-10.3 QB ALA 3 - HG13 ILE 67 far 0 45 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 883 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 3 out of 8 assignments used, quality = 0.99: HD3 LYS 58 + HD2 LYS 58 OK 96 96 100 100 1.8-1.8 1.8=100 * HG3 LYS 31 + HD2 LYS 31 OK 43 100 45 96 2.2-2.9 3.0=54, 839/3.6=24...(32) HG3 LYS 31 + HD3 LYS 31 OK 39 100 40 96 2.2-2.9 3.0=54, 839/3.6=24...(32) QB ALA 64 - HG13 ILE 67 far 0 83 0 - 5.0-5.2 HB3 LYS 52 - HB2 GLN 50 far 0 85 0 - 6.9-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 65 0 - 8.0-10.4 QB ALA 3 - HD2 LYS 31 far 0 96 0 - 8.7-22.7 QB ALA 3 - HG13 ILE 67 far 0 77 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 884 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 * HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Peak 885 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Reference assignment not found: HD3 LYS 31 - HD2 LYS 31 Peak 886 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 9 assignments used, quality = 0.99: HE3 LYS 31 + HD2 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=77, 865/3.0=15...(23) HE2 LYS 31 + HD3 LYS 31 OK 64 100 65 98 2.3-3.0 3.0=77, 914/3.6=30...(23) * HE2 LYS 31 + HD2 LYS 31 OK 44 100 45 98 2.5-3.0 3.0=77, 914/3.6=30...(23) HE3 LYS 31 + HD3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=77, 918/1.8=23...(23) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.1-5.0 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 7.3-7.5 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.9-9.6 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 8.3-10.4 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 887 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 9 assignments used, quality = 0.99: * HE3 LYS 31 + HD2 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=77, 865/3.0=15...(23) HE2 LYS 31 + HD3 LYS 31 OK 64 100 65 98 2.3-3.0 3.0=77, 914/3.6=30...(23) HE2 LYS 31 + HD2 LYS 31 OK 44 100 45 98 2.5-3.0 3.0=77, 914/3.6=30...(23) HE3 LYS 31 + HD3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=77, 918/1.8=23...(23) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.1-5.0 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 7.3-7.5 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.9-9.6 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 8.3-10.4 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 890 from cnoeabs.peaks (4.31, 1.62, 28.68 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.98: HA LYS 31 + HD2 LYS 31 OK 90 100 90 100 2.6-3.7 828/3.0=68, 827/3.0=51...(18) * HA LYS 31 + HD3 LYS 31 OK 80 100 80 100 2.5-3.8 828/3.0=68, 827/3.0=51...(18) Violated in 0 structures by 0.00 A. Peak 891 from cnoeabs.peaks (1.98, 1.62, 28.68 ppm; 3.21 A): 0 out of 12 assignments used, quality = 0.00: HB2 LYS 31 - HD2 LYS 31 far 0 100 0 - 3.4-4.2 ! HB2 LYS 31 - HD3 LYS 31 far 0 100 0 - 3.4-4.2 HB3 GLU 63 - HG13 ILE 67 far 0 48 0 - 4.9-5.1 HB3 LEU 70 - HG13 ILE 67 far 0 58 0 - 5.4-5.7 HB3 GLN 27 - HD2 LYS 58 far 0 98 0 - 5.4-5.7 HB2 GLU 54 - HD2 LYS 58 far 0 85 0 - 5.5-6.1 HB2 GLU 54 - HB2 GLN 50 far 0 89 0 - 6.0-6.9 HB2 GLN 27 - HD2 LYS 58 far 0 97 0 - 6.4-6.7 HB VAL 6 - HD3 LYS 31 far 0 96 0 - 9.1-18.5 HB VAL 69 - HG13 ILE 67 far 0 82 0 - 9.1-9.2 HB VAL 6 - HD2 LYS 31 far 0 96 0 - 9.8-18.9 HB VAL 69 - HD2 LYS 58 far 0 97 0 - 9.9-10.4 Violated in 7 structures by 0.01 A. Peak 892 from cnoeabs.peaks (1.67, 1.62, 28.68 ppm; 2.40 A): 2 out of 4 assignments used, quality = 0.73: HB3 LYS 31 + HD2 LYS 31 OK 53 100 55 96 2.0-3.6 851=47, 914/3.0=28...(35) * HB3 LYS 31 + HD3 LYS 31 OK 43 100 45 96 2.1-3.5 851=38, 852/1.8=31...(34) HB VAL 25 - HD2 LYS 58 far 0 63 0 - 7.2-7.9 HB VAL 25 - HB2 GLN 50 far 0 67 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 893 from cnoeabs.peaks (1.42, 1.62, 28.68 ppm; 2.96 A increased from 2.49 A): 2 out of 12 assignments used, quality = 1.00: * HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.6-2.9 3.0=100 QB ALA 47 - HB2 GLN 50 far 0 100 0 - 5.2-5.6 QB ALA 57 - HD2 LYS 58 far 0 90 0 - 5.3-5.5 HB2 LEU 36 - HD2 LYS 58 far 0 63 0 - 5.6-5.8 HG LEU 70 - HG13 ILE 67 far 0 83 0 - 6.3-6.7 HB3 LYS 52 - HB2 GLN 50 far 0 81 0 - 6.9-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 61 0 - 8.0-10.4 QB ALA 57 - HB2 GLN 50 far 0 94 0 - 8.4-8.9 QB ALA 3 - HD2 LYS 31 far 0 61 0 - 8.7-22.7 HG LEU 70 - HB2 GLN 50 far 0 100 0 - 9.8-10.3 QB ALA 3 - HG13 ILE 67 far 0 45 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 894 from cnoeabs.peaks (1.37, 1.62, 28.68 ppm; 2.41 A): 3 out of 8 assignments used, quality = 0.99: HD3 LYS 58 + HD2 LYS 58 OK 96 96 100 100 1.8-1.8 1.8=100 HG3 LYS 31 + HD2 LYS 31 OK 43 100 45 96 2.2-2.9 3.0=54, 839/3.6=24...(32) * HG3 LYS 31 + HD3 LYS 31 OK 39 100 40 96 2.2-2.9 3.0=54, 839/3.6=24...(32) QB ALA 64 - HG13 ILE 67 far 0 83 0 - 5.0-5.2 HB3 LYS 52 - HB2 GLN 50 far 0 85 0 - 6.9-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 65 0 - 8.0-10.4 QB ALA 3 - HD2 LYS 31 far 0 96 0 - 8.7-22.7 QB ALA 3 - HG13 ILE 67 far 0 77 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 895 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Reference assignment not found: HD2 LYS 31 - HD3 LYS 31 Peak 896 from cnoeabs.peaks (1.62, 1.62, 28.68 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 98 98 - 100 HG13 ILE 67 + HG13 ILE 67 OK 64 64 - 100 Peak 897 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 9 assignments used, quality = 0.99: HE3 LYS 31 + HD2 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=77, 865/3.0=15...(23) * HE2 LYS 31 + HD3 LYS 31 OK 64 100 65 98 2.3-3.0 3.0=77, 914/3.6=30...(23) HE2 LYS 31 + HD2 LYS 31 OK 44 100 45 98 2.5-3.0 3.0=77, 914/3.6=30...(23) HE3 LYS 31 + HD3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=77, 918/1.8=23...(23) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.1-5.0 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 7.3-7.5 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.9-9.6 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 8.3-10.4 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 898 from cnoeabs.peaks (2.94, 1.62, 28.68 ppm; 2.71 A): 4 out of 9 assignments used, quality = 0.99: HE3 LYS 31 + HD2 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=77, 865/3.0=15...(23) HE2 LYS 31 + HD3 LYS 31 OK 64 100 65 98 2.3-3.0 3.0=77, 914/3.6=30...(23) HE2 LYS 31 + HD2 LYS 31 OK 44 100 45 98 2.5-3.0 3.0=77, 914/3.6=30...(23) * HE3 LYS 31 + HD3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=77, 918/1.8=23...(23) HD3 ARG 66 - HG13 ILE 67 far 0 48 0 - 4.1-5.0 HB2 TRP 60 - HD2 LYS 58 far 0 82 0 - 7.3-7.5 HE2 LYS 52 - HG13 ILE 67 far 0 83 0 - 7.9-9.6 HD3 ARG 66 - HD2 LYS 58 far 0 61 0 - 8.3-10.4 HB2 ASN 71 - HG13 ILE 67 far 0 83 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 901 from cnoeabs.peaks (4.31, 2.94, 41.91 ppm; 5.05 A increased from 4.26 A): 2 out of 2 assignments used, quality = 0.98: * HA LYS 31 + HE2 LYS 31 OK 90 100 90 100 2.8-5.5 3.0/903=96, 828/3.9=88...(16) HA LYS 31 + HE3 LYS 31 OK 85 100 85 100 2.0-5.5 828/3.9=88, 827/3.9=76...(17) Violated in 0 structures by 0.00 A. Peak 902 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.41 A increased from 4.15 A): 2 out of 3 assignments used, quality = 0.96: * HB2 LYS 31 + HE2 LYS 31 OK 90 100 90 100 3.6-5.3 1.8/914=99, 839/3.9=73...(34) HB2 LYS 31 + HE3 LYS 31 OK 60 100 60 100 3.9-5.3 ~914=76, ~903=76...(35) HB3 LEU 70 - HE2 LYS 52 far 0 74 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 903 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.30: * HB3 LYS 31 + HE2 LYS 31 OK 30 100 30 98 2.4-4.3 892/3.0=34, 892/3.0=28...(33) HB3 LYS 31 - HE3 LYS 31 far 0 100 0 - 3.2-4.3 Violated in 16 structures by 0.50 A. Peak 904 from cnoeabs.peaks (1.42, 2.94, 41.91 ppm; 3.49 A increased from 3.10 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.0-3.5 3.9=71, 3.0/903=61...(31) HG2 LYS 31 + HE3 LYS 31 OK 85 100 85 100 2.0-4.0 3.9=71, 865/1.8=39...(32) HB3 LYS 52 - HE2 LYS 52 poor 16 78 20 - 3.1-4.8 HG LEU 70 - HE2 LYS 52 far 0 99 0 - 6.0-7.6 QB ALA 3 - HE3 LYS 31 far 0 61 0 - 8.4-23.9 QB ALA 47 - HE2 LYS 52 far 0 99 0 - 9.3-10.3 QB ALA 3 - HE2 LYS 31 far 0 61 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 905 from cnoeabs.peaks (1.37, 2.94, 41.91 ppm; 2.94 A): 0 out of 5 assignments used, quality = 0.00: ! HG3 LYS 31 - HE2 LYS 31 far 15 100 15 - 2.0-4.0 HG3 LYS 31 - HE3 LYS 31 far 0 100 0 - 3.1-4.0 HB3 LYS 52 - HE2 LYS 52 far 0 82 0 - 3.1-4.8 QB ALA 3 - HE3 LYS 31 far 0 96 0 - 8.4-23.9 QB ALA 3 - HE2 LYS 31 far 0 96 0 - 9.9-22.9 Violated in 12 structures by 0.06 A. Peak 906 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.71 A increased from 2.41 A): 4 out of 8 assignments used, quality = 0.99: HD2 LYS 31 + HE3 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=78, 3.0/865=15...(23) HD3 LYS 31 + HE2 LYS 31 OK 63 100 65 97 2.3-3.0 3.0=78, 3.0/865=17...(23) * HD2 LYS 31 + HE2 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 898/1.8=24...(23) HD3 LYS 31 + HE3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 1.8/886=23...(23) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.5-6.8 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.3-9.0 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-9.2 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 907 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.71 A increased from 2.41 A): 4 out of 8 assignments used, quality = 0.99: HD2 LYS 31 + HE3 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=78, 3.0/865=15...(23) * HD3 LYS 31 + HE2 LYS 31 OK 63 100 65 97 2.3-3.0 3.0=78, 3.0/865=17...(23) HD2 LYS 31 + HE2 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 898/1.8=24...(23) HD3 LYS 31 + HE3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 1.8/886=23...(23) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.5-6.8 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.3-9.0 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-9.2 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 908 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 * HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Peak 909 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Reference assignment not found: HE3 LYS 31 - HE2 LYS 31 Peak 912 from cnoeabs.peaks (4.31, 2.94, 41.91 ppm; 5.05 A increased from 4.26 A): 2 out of 2 assignments used, quality = 0.98: HA LYS 31 + HE2 LYS 31 OK 90 100 90 100 2.8-5.5 3.0/903=96, 828/3.9=88...(16) * HA LYS 31 + HE3 LYS 31 OK 85 100 85 100 2.0-5.5 828/3.9=88, 827/3.9=76...(17) Violated in 0 structures by 0.00 A. Peak 913 from cnoeabs.peaks (1.98, 2.94, 41.91 ppm; 4.41 A increased from 4.15 A): 2 out of 3 assignments used, quality = 0.96: HB2 LYS 31 + HE2 LYS 31 OK 90 100 90 100 3.6-5.3 1.8/914=99, 839/3.9=73...(34) * HB2 LYS 31 + HE3 LYS 31 OK 60 100 60 100 3.9-5.3 ~914=76, ~903=76...(35) HB3 LEU 70 - HE2 LYS 52 far 0 74 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 914 from cnoeabs.peaks (1.67, 2.94, 41.91 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.30: HB3 LYS 31 + HE2 LYS 31 OK 30 100 30 98 2.4-4.3 892/3.0=34, 892/3.0=28...(33) ! HB3 LYS 31 - HE3 LYS 31 far 0 100 0 - 3.2-4.3 Violated in 16 structures by 0.50 A. Peak 915 from cnoeabs.peaks (1.42, 2.94, 41.91 ppm; 3.49 A increased from 3.10 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.0-3.5 3.9=71, 3.0/903=61...(31) * HG2 LYS 31 + HE3 LYS 31 OK 85 100 85 100 2.0-4.0 3.9=71, 865/1.8=39...(32) HB3 LYS 52 - HE2 LYS 52 poor 16 78 20 - 3.1-4.8 HG LEU 70 - HE2 LYS 52 far 0 99 0 - 6.0-7.6 QB ALA 3 - HE3 LYS 31 far 0 61 0 - 8.4-23.9 QB ALA 47 - HE2 LYS 52 far 0 99 0 - 9.3-10.3 QB ALA 3 - HE2 LYS 31 far 0 61 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 916 from cnoeabs.peaks (1.37, 2.94, 41.91 ppm; 2.94 A): 0 out of 5 assignments used, quality = 0.00: HG3 LYS 31 - HE2 LYS 31 far 15 100 15 - 2.0-4.0 ! HG3 LYS 31 - HE3 LYS 31 far 0 100 0 - 3.1-4.0 HB3 LYS 52 - HE2 LYS 52 far 0 82 0 - 3.1-4.8 QB ALA 3 - HE3 LYS 31 far 0 96 0 - 8.4-23.9 QB ALA 3 - HE2 LYS 31 far 0 96 0 - 9.9-22.9 Violated in 12 structures by 0.06 A. Peak 917 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.71 A increased from 2.41 A): 4 out of 8 assignments used, quality = 0.99: * HD2 LYS 31 + HE3 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=78, 3.0/865=15...(23) HD3 LYS 31 + HE2 LYS 31 OK 63 100 65 97 2.3-3.0 3.0=78, 3.0/865=17...(23) HD2 LYS 31 + HE2 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 898/1.8=24...(23) HD3 LYS 31 + HE3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 1.8/886=23...(23) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.5-6.8 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.3-9.0 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-9.2 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 918 from cnoeabs.peaks (1.62, 2.94, 41.91 ppm; 2.71 A increased from 2.41 A): 4 out of 8 assignments used, quality = 0.99: HD2 LYS 31 + HE3 LYS 31 OK 87 100 90 97 2.2-3.0 3.0=78, 3.0/865=15...(23) HD3 LYS 31 + HE2 LYS 31 OK 63 100 65 97 2.3-3.0 3.0=78, 3.0/865=17...(23) HD2 LYS 31 + HE2 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 898/1.8=24...(23) * HD3 LYS 31 + HE3 LYS 31 OK 44 100 45 97 2.5-3.0 3.0=78, 1.8/886=23...(23) HB2 LEU 70 - HE2 LYS 52 far 0 91 0 - 4.5-6.8 HB2 ARG 66 - HE2 LYS 52 far 0 65 0 - 7.3-9.0 HB2 LEU 55 - HE2 LYS 52 far 0 89 0 - 7.5-9.2 HG13 ILE 67 - HE2 LYS 52 far 0 81 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 919 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Reference assignment not found: HE2 LYS 31 - HE3 LYS 31 Peak 920 from cnoeabs.peaks (2.94, 2.94, 41.91 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE2 LYS 52 + HE2 LYS 52 OK 99 99 - 100 Peak 922 from cnoeabs.peaks (8.00, 4.45, 44.47 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA2 GLY 32 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 923 from cnoeabs.peaks (4.45, 4.45, 44.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 32 + HA2 GLY 32 OK 100 100 - 100 Peak 924 from cnoeabs.peaks (3.83, 4.45, 44.47 ppm; 2.57 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA2 GLY 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 925 from cnoeabs.peaks (8.24, 4.45, 44.47 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA2 GLY 32 OK 100 100 100 100 2.2-2.2 6417=100, 6418/1.8=61...(6) Violated in 0 structures by 0.00 A. Peak 926 from cnoeabs.peaks (8.00, 3.83, 44.47 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 32 + HA3 GLY 32 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 927 from cnoeabs.peaks (4.45, 3.83, 44.47 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 32 + HA3 GLY 32 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 928 from cnoeabs.peaks (3.83, 3.83, 44.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 32 + HA3 GLY 32 OK 100 100 - 100 Peak 929 from cnoeabs.peaks (8.24, 3.83, 44.47 ppm; 3.54 A increased from 3.15 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA3 GLY 32 OK 100 100 100 100 3.4-3.4 6418=100, 6417/1.8=91...(6) Violated in 0 structures by 0.00 A. Peak 930 from cnoeabs.peaks (8.24, 5.25, 59.81 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HA THR 33 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 931 from cnoeabs.peaks (5.25, 5.25, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + HA THR 33 OK 100 100 - 100 Peak 932 from cnoeabs.peaks (3.95, 5.25, 59.81 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + HA THR 33 OK 100 100 100 100 2.6-2.7 3.0=100 HA3 GLY 30 - HA THR 33 far 0 77 0 - 7.2-7.2 Violated in 0 structures by 0.00 A. Peak 933 from cnoeabs.peaks (1.02, 5.25, 59.81 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 33 + HA THR 33 OK 100 100 100 100 2.2-2.2 941=100, 2.1/936=63...(15) HG12 ILE 11 - HA THR 33 far 0 75 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 934 from cnoeabs.peaks (9.01, 5.25, 59.81 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HA THR 33 OK 100 100 100 100 2.3-2.4 6425=100, 939/936=47...(12) H ASP 26 - HA THR 33 far 0 98 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 935 from cnoeabs.peaks (8.24, 3.95, 71.45 ppm; 3.98 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + HB THR 33 OK 100 100 100 100 3.8-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 936 from cnoeabs.peaks (5.25, 3.95, 71.45 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 33 + HB THR 33 OK 100 100 100 100 2.6-2.7 3.0=92, 941/2.1=64...(13) Violated in 0 structures by 0.00 A. Peak 937 from cnoeabs.peaks (3.95, 3.95, 71.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 33 + HB THR 33 OK 100 100 - 100 Peak 938 from cnoeabs.peaks (1.02, 3.95, 71.45 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 33 + HB THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 11 - HB THR 33 far 0 75 0 - 6.2-6.5 QG2 THR 37 - HB THR 33 far 0 92 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 939 from cnoeabs.peaks (9.01, 3.95, 71.45 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HB THR 33 OK 100 100 100 100 2.5-2.7 6426=94, 944/2.1=53...(8) H ASP 26 - HB THR 33 far 0 98 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 940 from cnoeabs.peaks (8.24, 1.02, 21.57 ppm; 3.68 A increased from 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 33 + QG2 THR 33 OK 100 100 100 100 3.5-3.5 6421=100, 3.0/941=73...(9) Violated in 0 structures by 0.00 A. Peak 941 from cnoeabs.peaks (5.25, 1.02, 21.57 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 33 + QG2 THR 33 OK 99 100 100 99 2.2-2.2 933=77, 936/2.1=54...(15) Violated in 0 structures by 0.00 A. Peak 942 from cnoeabs.peaks (3.95, 1.02, 21.57 ppm; 2.59 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 33 + QG2 THR 33 OK 100 100 100 100 2.1-2.1 2.1=100 HA3 GLY 30 - QG2 THR 33 far 0 77 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 943 from cnoeabs.peaks (1.02, 1.02, 21.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 33 + QG2 THR 33 OK 100 100 - 100 Peak 944 from cnoeabs.peaks (9.01, 1.02, 21.57 ppm; 3.34 A increased from 3.14 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + QG2 THR 33 OK 100 100 100 100 3.2-3.2 6427=94, 939/2.1=73...(9) H ASP 26 - QG2 THR 33 far 0 98 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 945 from cnoeabs.peaks (9.01, 4.97, 54.98 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HA SER 34 OK 100 100 100 100 2.9-2.9 2.9=100 H ASP 26 - HA SER 34 far 0 98 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 946 from cnoeabs.peaks (4.97, 4.97, 54.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HA SER 34 OK 100 100 - 100 Peak 947 from cnoeabs.peaks (3.74, 4.97, 54.98 ppm; 2.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + HA SER 34 OK 96 100 100 96 2.3-2.3 950=71, 1.8/954=51...(10) HD3 PRO 35 + HA SER 34 OK 91 98 100 92 2.3-2.3 959=67, 1.8/957=53...(6) Violated in 0 structures by 0.00 A. Peak 948 from cnoeabs.peaks (3.65, 4.97, 54.98 ppm; 3.05 A increased from 2.87 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 34 + HA SER 34 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 949 from cnoeabs.peaks (9.01, 3.74, 64.80 ppm; 3.73 A increased from 3.32 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HB2 SER 34 OK 100 100 100 100 3.7-3.7 6429=90, 6430/1.8=84...(10) H ASP 26 - HB2 SER 34 far 0 98 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 950 from cnoeabs.peaks (4.97, 3.74, 64.80 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.99: * HA SER 34 + HB2 SER 34 OK 99 100 100 99 2.3-2.3 3.0=90, 954/1.8=64...(11) Violated in 0 structures by 0.00 A. Peak 951 from cnoeabs.peaks (3.74, 3.74, 64.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 34 + HB2 SER 34 OK 100 100 - 100 Peak 952 from cnoeabs.peaks (3.65, 3.74, 64.80 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 34 + HB2 SER 34 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 953 from cnoeabs.peaks (9.01, 3.65, 64.80 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H SER 34 + HB3 SER 34 OK 100 100 100 100 2.7-2.8 6430=100, 949/1.8=59...(13) H ASP 26 - HB3 SER 34 far 0 98 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 954 from cnoeabs.peaks (4.97, 3.65, 64.80 ppm; 3.02 A increased from 2.84 A): 1 out of 1 assignment used, quality = 0.99: * HA SER 34 + HB3 SER 34 OK 99 100 100 99 3.0-3.0 3.0=99 Violated in 0 structures by 0.00 A. Peak 955 from cnoeabs.peaks (3.74, 3.65, 64.80 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 34 + HB3 SER 34 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 35 - HB3 SER 34 far 0 98 0 - 4.8-4.8 Violated in 0 structures by 0.00 A. Peak 956 from cnoeabs.peaks (3.65, 3.65, 64.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 34 + HB3 SER 34 OK 100 100 - 100 Peak 957 from cnoeabs.peaks (4.97, 3.70, 50.66 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 34 + HD2 PRO 35 OK 100 100 100 100 2.4-2.4 958=100, 960/1.8=37...(6) Violated in 0 structures by 0.00 A. Peak 958 from cnoeabs.peaks (3.70, 4.97, 54.98 ppm; 2.71 A): 1 out of 1 assignment used, quality = 0.96: * HD2 PRO 35 + HA SER 34 OK 96 100 100 96 2.4-2.4 957=77, 1.8/959=56...(6) Violated in 0 structures by 0.00 A. Peak 959 from cnoeabs.peaks (4.97, 3.75, 50.66 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.96: * HA SER 34 + HD3 PRO 35 OK 96 100 100 96 2.3-2.3 958/1.8=74, 960=50...(6) Violated in 0 structures by 0.00 A. Peak 960 from cnoeabs.peaks (3.75, 4.97, 54.98 ppm; 2.67 A): 2 out of 2 assignments used, quality = 1.00: HB2 SER 34 + HA SER 34 OK 95 98 100 97 2.3-2.3 950=74, 1.8/954=53...(10) * HD3 PRO 35 + HA SER 34 OK 94 100 100 94 2.3-2.3 959=73, 1.8/957=55...(6) Violated in 0 structures by 0.00 A. Peak 961 from cnoeabs.peaks (5.05, 3.70, 50.66 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HD2 PRO 35 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLN 27 - HD2 PRO 35 far 0 93 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 962 from cnoeabs.peaks (2.18, 3.70, 50.66 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 35 + HD2 PRO 35 OK 100 100 100 100 3.9-3.9 3.0=100 HG3 GLN 27 - HD2 PRO 35 far 0 100 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 963 from cnoeabs.peaks (1.76, 3.70, 50.66 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HD2 PRO 35 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 LEU 36 - HD2 PRO 35 far 0 99 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 964 from cnoeabs.peaks (2.06, 3.70, 50.66 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 35 + HD2 PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 27 - HD2 PRO 35 far 0 99 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 965 from cnoeabs.peaks (1.90, 3.70, 50.66 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HD2 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 966 from cnoeabs.peaks (3.70, 3.70, 50.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 35 + HD2 PRO 35 OK 100 100 - 100 Peak 967 from cnoeabs.peaks (3.75, 3.70, 50.66 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HD2 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 34 - HD2 PRO 35 far 5 98 5 - 2.7-2.8 Violated in 0 structures by 0.00 A. Peak 969 from cnoeabs.peaks (5.05, 3.75, 50.66 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLN 27 - HD3 PRO 35 far 0 93 0 - 8.6-8.6 Violated in 0 structures by 0.00 A. Peak 970 from cnoeabs.peaks (2.18, 3.75, 50.66 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 27 - HD3 PRO 35 far 0 100 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 971 from cnoeabs.peaks (1.76, 3.75, 50.66 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 LEU 36 - HD3 PRO 35 far 0 99 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 972 from cnoeabs.peaks (2.06, 3.75, 50.66 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 27 - HD3 PRO 35 far 0 99 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 973 from cnoeabs.peaks (1.90, 3.75, 50.66 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 35 + HD3 PRO 35 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 GLU 110 - HD3 PRO 35 far 0 99 0 - 9.4-26.4 Violated in 0 structures by 0.00 A. Peak 974 from cnoeabs.peaks (3.70, 3.75, 50.66 ppm; 2.59 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 35 + HD3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 975 from cnoeabs.peaks (3.75, 3.75, 50.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 35 + HD3 PRO 35 OK 100 100 - 100 Peak 977 from cnoeabs.peaks (5.05, 5.05, 63.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 35 + HA PRO 35 OK 100 100 - 100 Peak 978 from cnoeabs.peaks (2.18, 5.05, 63.35 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 35 + HA PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 GLN 27 - HA PRO 35 far 0 100 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 985 from cnoeabs.peaks (5.05, 2.18, 31.95 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HB2 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 27 - HB2 PRO 35 far 0 93 0 - 8.9-8.9 Violated in 0 structures by 0.00 A. Peak 986 from cnoeabs.peaks (2.18, 2.18, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 35 + HB2 PRO 35 OK 100 100 - 100 Peak 987 from cnoeabs.peaks (1.76, 2.18, 31.95 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 36 - HB2 PRO 35 far 0 99 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 988 from cnoeabs.peaks (2.06, 2.18, 31.95 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 35 + HB2 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 27 - HB2 PRO 35 far 0 99 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 989 from cnoeabs.peaks (1.90, 2.18, 31.95 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 990 from cnoeabs.peaks (3.70, 2.18, 31.95 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HB2 PRO 35 OK 100 100 100 100 3.9-3.9 3.0=100 HB3 SER 38 - HB2 PRO 35 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 991 from cnoeabs.peaks (3.75, 2.18, 31.95 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HB2 PRO 35 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 SER 34 - HB2 PRO 35 far 0 98 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 992 from cnoeabs.peaks (9.28, 2.18, 31.95 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB2 PRO 35 OK 100 100 100 100 3.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 993 from cnoeabs.peaks (5.05, 1.76, 31.95 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 27 - HB3 PRO 35 far 0 93 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 994 from cnoeabs.peaks (2.18, 1.76, 31.95 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 27 - HB3 PRO 35 far 0 100 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 995 from cnoeabs.peaks (1.76, 1.76, 31.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 35 + HB3 PRO 35 OK 100 100 - 100 Peak 996 from cnoeabs.peaks (2.06, 1.76, 31.95 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 27 - HB3 PRO 35 far 0 99 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 997 from cnoeabs.peaks (1.90, 1.76, 31.95 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HB3 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 998 from cnoeabs.peaks (3.70, 1.76, 31.95 ppm; 4.05 A increased from 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HB3 PRO 35 OK 100 100 100 100 4.0-4.0 3.0=100 HB3 SER 38 - HB3 PRO 35 far 0 100 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 999 from cnoeabs.peaks (3.75, 1.76, 31.95 ppm; 3.97 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HB3 PRO 35 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 SER 34 - HB3 PRO 35 far 0 98 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 1000 from cnoeabs.peaks (9.28, 1.76, 31.95 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB3 PRO 35 OK 100 100 100 100 3.4-3.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 1001 from cnoeabs.peaks (5.05, 2.06, 27.30 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HG2 PRO 35 OK 100 100 100 100 4.0-4.0 3.8=100 HA GLN 27 - HG2 PRO 35 far 0 93 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 1002 from cnoeabs.peaks (2.18, 2.06, 27.30 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 GLN 27 - HG2 PRO 35 far 0 100 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 1003 from cnoeabs.peaks (1.76, 2.06, 27.30 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 36 - HG2 PRO 35 far 0 99 0 - 8.1-8.1 Violated in 0 structures by 0.00 A. Peak 1004 from cnoeabs.peaks (2.06, 2.06, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 35 + HG2 PRO 35 OK 100 100 - 100 Peak 1005 from cnoeabs.peaks (1.90, 2.06, 27.30 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HG2 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1006 from cnoeabs.peaks (3.70, 2.06, 27.30 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 SER 38 - HG2 PRO 35 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1007 from cnoeabs.peaks (3.75, 2.06, 27.30 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HG2 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 SER 34 - HG2 PRO 35 far 0 98 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 1009 from cnoeabs.peaks (5.05, 1.90, 27.30 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 35 + HG3 PRO 35 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLN 27 - HG3 PRO 35 far 0 93 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 1010 from cnoeabs.peaks (2.18, 1.90, 27.30 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 35 + HG3 PRO 35 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 GLN 27 - HG3 PRO 35 far 0 100 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 1011 from cnoeabs.peaks (1.76, 1.90, 27.30 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 35 + HG3 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 LEU 36 - HG3 PRO 35 far 0 99 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 1012 from cnoeabs.peaks (2.06, 1.90, 27.30 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 35 + HG3 PRO 35 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 27 - HG3 PRO 35 far 0 99 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 1013 from cnoeabs.peaks (1.90, 1.90, 27.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 35 + HG3 PRO 35 OK 100 100 - 100 Peak 1014 from cnoeabs.peaks (3.70, 1.90, 27.30 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 35 + HG3 PRO 35 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 SER 38 - HG3 PRO 35 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1015 from cnoeabs.peaks (3.75, 1.90, 27.30 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 35 + HG3 PRO 35 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 SER 34 - HG3 PRO 35 far 0 98 0 - 4.9-4.9 Violated in 0 structures by 0.00 A. Peak 1017 from cnoeabs.peaks (9.28, 4.71, 55.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HA LEU 36 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1018 from cnoeabs.peaks (4.71, 4.71, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 36 + HA LEU 36 OK 100 100 - 100 Peak 1019 from cnoeabs.peaks (1.46, 4.71, 55.31 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 36 + HA LEU 36 OK 100 100 100 100 2.5-2.5 3.0=100 HG3 LYS 58 - HA LEU 36 far 0 99 0 - 6.4-6.8 QB ALA 57 - HA LEU 36 far 0 95 0 - 8.3-8.7 HG13 ILE 11 - HA LEU 36 far 0 65 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1020 from cnoeabs.peaks (1.75, 4.71, 55.31 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 36 + HA LEU 36 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 35 - HA LEU 36 far 0 99 0 - 4.4-4.5 HB VAL 25 - HA LEU 36 far 0 59 0 - 5.9-6.4 HG LEU 55 - HA LEU 36 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1021 from cnoeabs.peaks (1.57, 4.71, 55.31 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 36 + HA LEU 36 OK 100 100 100 100 3.0-3.1 3.7=100 HB3 LYS 58 - HA LEU 36 far 0 98 0 - 8.2-8.4 HB2 LEU 55 - HA LEU 36 far 0 61 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1022 from cnoeabs.peaks (0.79, 4.71, 55.31 ppm; 4.08 A increased from 3.84 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 36 + HA LEU 36 OK 100 100 100 100 3.9-3.9 4.0=100 QD1 ILE 11 - HA LEU 36 far 0 87 0 - 8.7-9.0 QG1 VAL 29 - HA LEU 36 far 0 61 0 - 8.9-9.0 QG2 VAL 69 - HA LEU 36 far 0 99 0 - 8.9-9.2 HB3 LEU 55 - HA LEU 36 far 0 91 0 - 9.1-9.6 QG2 ILE 28 - HA LEU 36 far 0 99 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 1023 from cnoeabs.peaks (1.15, 4.71, 55.31 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 36 + HA LEU 36 OK 100 100 100 100 2.0-2.1 1058=100, 1059/3.0=52...(6) HG3 LYS 13 - HA LEU 36 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1024 from cnoeabs.peaks (7.82, 4.71, 55.31 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HA LEU 36 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1025 from cnoeabs.peaks (9.28, 1.46, 44.48 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.8-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1026 from cnoeabs.peaks (4.71, 1.46, 44.48 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.5-2.5 3.0=100 HA LEU 12 - HB2 LEU 36 far 0 77 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 1027 from cnoeabs.peaks (1.46, 1.46, 44.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 36 + HB2 LEU 36 OK 100 100 - 100 Peak 1028 from cnoeabs.peaks (1.75, 1.46, 44.48 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 36 + HB2 LEU 36 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 25 - HB2 LEU 36 far 0 59 0 - 4.9-5.3 HB3 PRO 35 - HB2 LEU 36 far 0 99 0 - 5.7-5.8 HG LEU 55 - HB2 LEU 36 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 1029 from cnoeabs.peaks (1.57, 1.46, 44.48 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 36 + HB2 LEU 36 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 58 - HB2 LEU 36 far 0 98 0 - 8.3-8.5 HB2 LEU 55 - HB2 LEU 36 far 0 61 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1030 from cnoeabs.peaks (0.79, 1.46, 44.48 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 ILE 11 - HB2 LEU 36 far 0 87 0 - 6.9-7.2 QG2 VAL 69 - HB2 LEU 36 far 0 99 0 - 7.4-7.7 QG2 ILE 28 - HB2 LEU 36 far 0 99 0 - 8.2-8.3 HB3 LEU 55 - HB2 LEU 36 far 0 91 0 - 8.3-8.9 QG1 VAL 29 - HB2 LEU 36 far 0 61 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 1031 from cnoeabs.peaks (1.15, 1.46, 44.48 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 36 + HB2 LEU 36 OK 100 100 100 100 2.3-2.4 3.1=100 HG3 LYS 13 - HB2 LEU 36 far 0 100 0 - 8.2-8.9 HG2 LYS 13 - HB2 LEU 36 far 0 100 0 - 9.0-9.9 HB2 LEU 12 - HB2 LEU 36 far 0 75 0 - 9.3-10.0 HG LEU 51 - HB2 LEU 36 far 0 59 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1032 from cnoeabs.peaks (7.82, 1.46, 44.48 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HB2 LEU 36 OK 100 100 100 100 3.7-3.9 6449=100, 6450/1.8=95...(9) Violated in 0 structures by 0.00 A. Peak 1033 from cnoeabs.peaks (9.28, 1.75, 44.48 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.6-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1034 from cnoeabs.peaks (4.71, 1.75, 44.48 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 36 + HB3 LEU 36 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 12 - HB3 LEU 36 far 0 77 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 1035 from cnoeabs.peaks (1.46, 1.75, 44.48 ppm; 3.00 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 36 + HB3 LEU 36 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 11 - HB3 LEU 36 far 0 65 0 - 7.0-7.3 HG3 LYS 58 - HB3 LEU 36 far 0 99 0 - 7.6-7.9 QB ALA 57 - HB3 LEU 36 far 0 95 0 - 8.7-9.2 HD3 LYS 13 - HB3 LEU 36 far 0 92 0 - 9.2-10.4 HB3 LEU 51 - HB3 LEU 36 far 0 84 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1036 from cnoeabs.peaks (1.75, 1.75, 44.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 36 + HB3 LEU 36 OK 100 100 - 100 Peak 1037 from cnoeabs.peaks (1.57, 1.75, 44.48 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 LYS 58 - HB3 LEU 36 far 0 98 0 - 8.2-8.5 HB2 LEU 55 - HB3 LEU 36 far 0 61 0 - 8.4-8.8 HG LEU 12 - HB3 LEU 36 far 0 61 0 - 9.3-9.8 HB3 LYS 13 - HB3 LEU 36 far 0 70 0 - 9.6-10.3 HB2 ARG 66 - HB3 LEU 36 far 0 88 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1038 from cnoeabs.peaks (0.79, 1.75, 44.48 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 36 + HB3 LEU 36 OK 100 100 100 100 2.3-2.4 3.1=100 QG2 VAL 69 - HB3 LEU 36 far 0 99 0 - 6.7-7.0 QD1 ILE 11 - HB3 LEU 36 far 0 87 0 - 7.3-7.6 HB3 LEU 55 - HB3 LEU 36 far 0 91 0 - 7.7-8.2 QD1 ILE 23 - HB3 LEU 36 far 0 65 0 - 8.8-9.3 QG2 ILE 28 - HB3 LEU 36 far 0 99 0 - 9.1-9.3 QG1 VAL 29 - HB3 LEU 36 far 0 61 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 1039 from cnoeabs.peaks (1.15, 1.75, 44.48 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 36 + HB3 LEU 36 OK 100 100 100 100 3.2-3.2 3.1=100 HG3 LYS 13 - HB3 LEU 36 far 0 100 0 - 7.5-8.2 HG LEU 51 - HB3 LEU 36 far 0 59 0 - 8.1-8.7 HB2 LEU 12 - HB3 LEU 36 far 0 75 0 - 8.3-8.9 HG2 LYS 13 - HB3 LEU 36 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1040 from cnoeabs.peaks (7.82, 1.75, 44.48 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HB3 LEU 36 OK 100 100 100 100 2.5-2.7 6450=100, 6449/1.8=72...(11) Violated in 0 structures by 0.00 A. Peak 1041 from cnoeabs.peaks (9.28, 1.57, 27.00 ppm; 5.88 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 36 + HG LEU 36 OK 100 100 100 100 4.5-4.6 5.2=100 H PHE 41 - HG LEU 109 far 0 37 0 - 9.2-27.5 Violated in 0 structures by 0.00 A. Peak 1042 from cnoeabs.peaks (4.71, 1.57, 27.00 ppm; 4.29 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 36 + HG LEU 36 OK 100 100 100 100 3.0-3.1 3.7=100 HA LEU 12 + HG LEU 12 OK 31 31 100 100 2.7-2.8 3.7=100 HA ASN 108 - HG LEU 109 far 0 43 0 - 4.4-6.5 HA TRP 16 - HG LEU 109 far 0 58 0 - 8.6-19.4 HA LEU 12 - HG LEU 36 far 0 77 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1043 from cnoeabs.peaks (1.46, 1.57, 27.00 ppm; 3.16 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 36 + HG LEU 36 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 109 + HG LEU 109 OK 50 50 100 100 2.3-3.0 3.0=100 HG3 LYS 58 - HG LEU 36 far 0 99 0 - 5.2-5.6 HD2 LYS 13 - HG LEU 12 far 0 40 0 - 6.6-7.4 QB ALA 57 - HG LEU 36 far 0 95 0 - 6.8-7.2 HD2 LYS 13 - HG LEU 109 far 0 49 0 - 7.2-20.5 QB ALA 47 - HG LEU 12 far 0 30 0 - 7.3-7.6 HD3 LYS 13 - HG LEU 12 far 0 40 0 - 7.4-7.8 HD3 LYS 13 - HG LEU 109 far 0 49 0 - 7.4-21.6 HB3 LEU 51 - HG LEU 12 far 0 34 0 - 8.3-8.7 HG13 ILE 11 - HG LEU 12 far 0 25 0 - 8.8-8.8 HG LEU 70 - HG LEU 12 far 0 30 0 - 8.9-9.3 HG13 ILE 11 - HG LEU 36 far 0 65 0 - 9.0-9.2 HB ILE 77 - HG LEU 12 far 0 48 0 - 9.2-9.5 HB3 LEU 51 - HG LEU 36 far 0 84 0 - 9.6-10.1 HG LEU 70 - HG LEU 36 far 0 75 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1044 from cnoeabs.peaks (1.75, 1.57, 27.00 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 36 + HG LEU 36 OK 100 100 100 100 2.5-2.5 3.0=100 HB ILE 23 - HG LEU 12 far 0 33 0 - 3.7-4.1 HB VAL 25 - HG LEU 36 far 0 59 0 - 4.3-4.8 HG LEU 55 - HG LEU 36 far 0 100 0 - 5.3-5.9 HG12 ILE 23 - HG LEU 12 far 0 34 0 - 5.8-6.4 HB VAL 25 - HG LEU 12 far 0 22 0 - 6.5-7.0 HB3 PRO 35 - HG LEU 36 far 0 99 0 - 7.0-7.1 HB3 ARG 66 - HG LEU 36 far 0 73 0 - 8.7-9.2 HB3 LEU 36 - HG LEU 12 far 0 48 0 - 9.3-9.8 HG LEU 55 - HG LEU 12 far 0 48 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1045 from cnoeabs.peaks (1.57, 1.57, 27.00 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 36 + HG LEU 36 OK 100 100 - 100 HG LEU 109 + HG LEU 109 OK 37 37 - 100 HG LEU 12 + HG LEU 12 OK 23 23 - 100 Peak 1046 from cnoeabs.peaks (0.79, 1.57, 27.00 ppm; 3.51 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 36 + HG LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 109 + HG LEU 109 OK 32 32 100 100 2.1-2.1 2.1=100 QG2 ILE 23 - HG LEU 12 far 0 44 0 - 4.2-4.5 QD1 ILE 23 - HG LEU 12 far 0 25 0 - 4.8-5.2 HB3 LEU 55 - HG LEU 36 far 0 91 0 - 6.1-6.7 QG2 VAL 69 - HG LEU 12 far 0 45 0 - 6.6-6.9 QG2 VAL 69 - HG LEU 36 far 0 99 0 - 6.7-7.0 QD1 ILE 11 - HG LEU 12 far 0 36 0 - 7.9-8.0 QD2 LEU 36 - HG LEU 12 far 0 48 0 - 8.3-8.8 QD1 ILE 11 - HG LEU 109 far 0 45 0 - 8.5-23.3 QD1 ILE 11 - HG LEU 36 far 0 87 0 - 9.1-9.4 QD1 ILE 23 - HG LEU 36 far 0 65 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1047 from cnoeabs.peaks (1.15, 1.57, 27.00 ppm; 3.33 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 36 + HG LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 12 + HG LEU 12 OK 30 30 100 100 2.9-3.0 3.0=100 HG2 LYS 13 - HG LEU 12 far 0 48 0 - 5.2-5.5 HB VAL 14 - HG LEU 12 far 0 34 0 - 5.4-5.8 HG3 LYS 13 - HG LEU 12 far 0 48 0 - 5.6-6.3 HG LEU 51 - HG LEU 12 far 0 22 0 - 7.9-8.3 HG LEU 51 - HG LEU 36 far 0 59 0 - 7.9-8.5 HG2 LYS 13 - HG LEU 109 far 0 59 0 - 8.8-23.0 HG3 LYS 13 - HG LEU 109 far 0 59 0 - 9.8-22.8 HB2 LEU 12 - HG LEU 36 far 0 75 0 - 9.8-10.4 HG3 LYS 13 - HG LEU 36 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1048 from cnoeabs.peaks (7.82, 1.57, 27.00 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + HG LEU 36 OK 100 100 100 100 3.9-4.2 6451=100, 6450/3.0=94...(9) H THR 37 - HG LEU 12 far 0 48 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1049 from cnoeabs.peaks (9.28, 0.79, 25.52 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + QD2 LEU 36 OK 100 100 100 100 4.4-4.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 1050 from cnoeabs.peaks (4.71, 0.79, 25.52 ppm; 3.87 A increased from 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 36 + QD2 LEU 36 OK 100 100 100 100 3.9-3.9 1058/2.1=93, 4.0=88...(6) HA LEU 12 - QD2 LEU 36 far 0 77 0 - 6.4-6.7 HA HIS 7 - QD2 LEU 36 far 0 73 0 - 10.0-10.8 Violated in 3 structures by 0.00 A. Peak 1051 from cnoeabs.peaks (1.46, 0.79, 25.52 ppm; 3.16 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.3-2.4 3.1=100 HG3 LYS 58 - QD2 LEU 36 far 0 99 0 - 4.8-5.2 HG13 ILE 11 - QD2 LEU 36 far 0 65 0 - 6.0-6.2 QB ALA 57 - QD2 LEU 36 far 0 95 0 - 6.5-6.8 HG LEU 70 - QD2 LEU 36 far 0 75 0 - 7.3-7.6 HB3 LEU 51 - QD2 LEU 36 far 0 84 0 - 7.9-8.4 HD3 LYS 13 - QD2 LEU 36 far 0 92 0 - 9.4-10.2 QB ALA 47 - QD2 LEU 36 far 0 75 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1052 from cnoeabs.peaks (1.75, 0.79, 25.52 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.99: * HB3 LEU 36 + QD2 LEU 36 OK 99 100 100 99 2.3-2.4 3.1=87, ~1059=36...(11) HB VAL 25 - QD2 LEU 36 far 0 59 0 - 3.3-3.5 HG LEU 55 - QD2 LEU 36 far 0 100 0 - 4.1-4.6 HB3 ARG 66 - QD2 LEU 36 far 0 73 0 - 6.1-6.4 HB3 PRO 35 - QD2 LEU 36 far 0 99 0 - 7.0-7.1 HG12 ILE 23 - QD2 LEU 36 far 0 84 0 - 9.0-9.5 HB ILE 23 - QD2 LEU 36 far 0 81 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 1053 from cnoeabs.peaks (1.57, 0.79, 25.52 ppm; 3.00 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 58 - QD2 LEU 36 far 0 98 0 - 4.8-5.0 HB2 LEU 55 - QD2 LEU 36 far 0 61 0 - 5.4-5.6 HB2 ARG 66 - QD2 LEU 36 far 0 88 0 - 6.1-6.5 QB ALA 62 - QD2 LEU 36 far 0 99 0 - 6.9-7.1 HG LEU 12 - QD2 LEU 36 far 0 61 0 - 8.3-8.8 HB3 LYS 13 - QD2 LEU 36 far 0 70 0 - 9.7-10.2 HG13 ILE 67 - QD2 LEU 36 far 0 73 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1054 from cnoeabs.peaks (0.79, 0.79, 25.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 36 + QD2 LEU 36 OK 100 100 - 100 Peak 1055 from cnoeabs.peaks (1.15, 0.79, 25.52 ppm; 2.51 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 36 + QD2 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 51 - QD2 LEU 36 far 0 59 0 - 6.1-6.8 HB2 LEU 12 - QD2 LEU 36 far 0 75 0 - 6.9-7.5 HG3 LYS 13 - QD2 LEU 36 far 0 100 0 - 7.9-8.5 HG3 ARG 66 - QD2 LEU 36 far 0 94 0 - 8.1-8.4 HG2 LYS 13 - QD2 LEU 36 far 0 100 0 - 8.4-9.1 QG2 THR 5 - QD2 LEU 36 far 0 96 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1056 from cnoeabs.peaks (7.82, 0.79, 25.52 ppm; 4.50 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + QD2 LEU 36 OK 100 100 100 100 4.2-4.5 6452=95, 6450/1052=85...(10) H ARG 66 - QD2 LEU 36 far 0 98 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 1057 from cnoeabs.peaks (9.28, 1.15, 24.55 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 36 + QD1 LEU 36 OK 100 100 100 100 4.2-4.3 3.0/1058=94, 4.7=93...(7) Violated in 0 structures by 0.00 A. Peak 1058 from cnoeabs.peaks (4.71, 1.15, 24.55 ppm; 2.76 A): 1 out of 2 assignments used, quality = 0.94: * HA LEU 36 + QD1 LEU 36 OK 94 100 100 94 2.0-2.1 1023=73, 3.0/1059=42...(6) HA LEU 12 - QD1 LEU 36 far 0 77 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1059 from cnoeabs.peaks (1.46, 1.15, 24.55 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.97: * HB2 LEU 36 + QD1 LEU 36 OK 97 100 100 97 2.3-2.4 3.1=74, 3.0/1058=46...(11) HG3 LYS 58 - QD1 LEU 36 far 0 99 0 - 3.3-3.7 QB ALA 57 - QD1 LEU 36 far 0 95 0 - 6.0-6.3 HG13 ILE 11 - QD1 LEU 36 far 0 65 0 - 7.4-7.7 HG LEU 70 - QD1 LEU 36 far 0 75 0 - 9.6-9.9 HB3 LEU 51 - QD1 LEU 36 far 0 84 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1060 from cnoeabs.peaks (1.75, 1.15, 24.55 ppm; 3.24 A increased from 3.05 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 36 + QD1 LEU 36 OK 100 100 100 100 3.2-3.2 3.1=100 HB VAL 25 - QD1 LEU 36 far 0 59 0 - 5.4-5.8 HB3 PRO 35 - QD1 LEU 36 far 0 99 0 - 5.8-5.9 HG LEU 55 - QD1 LEU 36 far 0 100 0 - 6.0-6.4 HB3 ARG 66 - QD1 LEU 36 far 0 73 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1061 from cnoeabs.peaks (1.57, 1.15, 24.55 ppm; 2.65 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 36 + QD1 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 58 - QD1 LEU 36 far 0 98 0 - 4.6-4.7 HB2 LEU 55 - QD1 LEU 36 far 0 61 0 - 6.9-7.2 QB ALA 62 - QD1 LEU 36 far 0 99 0 - 7.8-8.0 HB2 ARG 66 - QD1 LEU 36 far 0 88 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1062 from cnoeabs.peaks (0.79, 1.15, 24.55 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 36 + QD1 LEU 36 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 55 - QD1 LEU 36 far 0 91 0 - 5.9-6.3 QG2 VAL 69 - QD1 LEU 36 far 0 99 0 - 6.6-6.8 QG1 VAL 29 - QD1 LEU 36 far 0 61 0 - 6.9-7.1 QD1 ILE 11 - QD1 LEU 36 far 0 87 0 - 7.4-7.7 QG2 ILE 28 - QD1 LEU 36 far 0 99 0 - 7.8-7.9 QD1 ILE 23 - QD1 LEU 36 far 0 65 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1063 from cnoeabs.peaks (1.15, 1.15, 24.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 36 + QD1 LEU 36 OK 100 100 - 100 Peak 1064 from cnoeabs.peaks (7.82, 1.15, 24.55 ppm; 4.83 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + QD1 LEU 36 OK 100 100 100 100 4.5-4.7 6453=100, 3.6/1058=89...(10) H ARG 66 - QD1 LEU 36 far 0 98 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 1065 from cnoeabs.peaks (7.82, 4.88, 59.08 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H THR 37 + HA THR 37 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1066 from cnoeabs.peaks (4.88, 4.88, 59.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + HA THR 37 OK 100 100 - 100 Peak 1067 from cnoeabs.peaks (4.59, 4.88, 59.08 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + HA THR 37 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1068 from cnoeabs.peaks (1.00, 4.88, 59.08 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 37 + HA THR 37 OK 100 100 100 100 2.3-2.4 3.2=100 QG1 VAL 25 - HA THR 37 far 0 90 0 - 5.7-6.1 HB3 GLN 50 - HA THR 37 far 0 71 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1071 from cnoeabs.peaks (4.88, 4.59, 72.20 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 37 + HB THR 37 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1072 from cnoeabs.peaks (4.59, 4.59, 72.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 37 + HB THR 37 OK 100 100 - 100 Peak 1073 from cnoeabs.peaks (1.00, 4.59, 72.20 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 37 + HB THR 37 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 25 - HB THR 37 far 0 90 0 - 5.3-5.6 HB3 GLN 50 - HB THR 37 far 0 71 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 1074 from cnoeabs.peaks (8.28, 4.59, 72.20 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + HB THR 37 OK 100 100 100 100 2.0-2.2 6461=100, 6462/2.1=63...(7) Violated in 0 structures by 0.00 A. Peak 1075 from cnoeabs.peaks (7.82, 1.00, 19.20 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H THR 37 + QG2 THR 37 OK 100 100 100 100 2.9-3.1 6456=100, 3.0/1076=60...(11) H ARG 66 - QG2 THR 37 far 0 98 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 1076 from cnoeabs.peaks (4.88, 1.00, 19.20 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.98: * HA THR 37 + QG2 THR 37 OK 98 100 100 98 2.3-2.4 3.2=93, 3.0/6456=48...(5) Violated in 0 structures by 0.00 A. Peak 1077 from cnoeabs.peaks (4.59, 1.00, 19.20 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 37 + QG2 THR 37 OK 100 100 100 100 2.1-2.1 2.1=100 HA ILE 11 - QG2 THR 37 far 0 90 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1078 from cnoeabs.peaks (1.00, 1.00, 19.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 37 + QG2 THR 37 OK 100 100 - 100 Peak 1079 from cnoeabs.peaks (8.28, 1.00, 19.20 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + QG2 THR 37 OK 100 100 100 100 3.6-3.7 6462=100, 1074/2.1=75...(7) Violated in 0 structures by 0.00 A. Peak 1080 from cnoeabs.peaks (8.28, 4.24, 57.30 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H SER 38 + HA SER 38 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1081 from cnoeabs.peaks (4.24, 4.24, 57.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 38 + HA SER 38 OK 100 100 - 100 Peak 1082 from cnoeabs.peaks (3.49, 4.24, 57.30 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HA SER 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 51 - HA SER 38 far 0 93 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 1083 from cnoeabs.peaks (3.70, 4.24, 57.30 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 38 + HA SER 38 OK 100 100 100 100 2.5-2.7 3.0=100 HD2 PRO 35 - HA SER 38 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 1084 from cnoeabs.peaks (7.71, 4.24, 57.30 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: * H TYR 39 + HA SER 38 OK 99 100 100 99 2.5-2.7 3.6=99 Violated in 0 structures by 0.00 A. Peak 1085 from cnoeabs.peaks (8.28, 3.49, 63.43 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.98: * H SER 38 + HB2 SER 38 OK 98 100 100 98 2.6-3.0 6464=74, 1090/1.8=71...(7) Violated in 0 structures by 0.00 A. Peak 1086 from cnoeabs.peaks (4.24, 3.49, 63.43 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HA SER 38 + HB2 SER 38 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 24 - HB2 SER 38 far 0 98 0 - 6.1-6.5 HA ALA 47 - HA PRO 43 far 0 52 0 - 7.0-7.2 HA ALA 47 - HB2 SER 38 far 0 98 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1087 from cnoeabs.peaks (3.49, 3.49, 63.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HB2 SER 38 OK 100 100 - 100 HA PRO 43 + HA PRO 43 OK 39 39 - 100 Peak 1088 from cnoeabs.peaks (3.70, 3.49, 63.43 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 38 + HB2 SER 38 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 50 - HB2 SER 38 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1089 from cnoeabs.peaks (7.71, 3.49, 63.43 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.96: * H TYR 39 + HB2 SER 38 OK 96 100 100 96 2.6-3.3 6470=67, 1094/1.8=65...(4) H LEU 51 - HB2 SER 38 far 0 96 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1090 from cnoeabs.peaks (8.28, 3.70, 63.43 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.98: * H SER 38 + HB3 SER 38 OK 98 100 100 98 2.6-2.9 1085/1.8=71, 3.9=64...(7) Violated in 0 structures by 0.00 A. Peak 1091 from cnoeabs.peaks (4.24, 3.70, 63.43 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.99: * HA SER 38 + HB3 SER 38 OK 99 100 100 99 2.5-2.7 3.0=97, 3.0/1090=42...(6) HA ALA 24 - HB3 SER 38 far 0 98 0 - 6.7-7.1 HA ALA 47 - HB3 SER 38 far 0 98 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1092 from cnoeabs.peaks (3.49, 3.70, 63.43 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 38 + HB3 SER 38 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 51 - HB3 SER 38 far 0 93 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1093 from cnoeabs.peaks (3.70, 3.70, 63.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 38 + HB3 SER 38 OK 100 100 - 100 Peak 1094 from cnoeabs.peaks (7.71, 3.70, 63.43 ppm; 3.72 A increased from 3.31 A): 1 out of 1 assignment used, quality = 0.99: * H TYR 39 + HB3 SER 38 OK 99 100 100 99 3.6-3.7 6471=84, 1089/1.8=80...(4) Violated in 1 structures by 0.00 A. Peak 1095 from cnoeabs.peaks (7.71, 4.52, 58.40 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 39 + HA TYR 39 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 51 - HA TYR 39 far 0 96 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1096 from cnoeabs.peaks (4.52, 4.52, 58.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TYR 39 + HA TYR 39 OK 100 100 - 100 HA SER 4 + HA SER 4 OK 24 24 - 100 Peak 1097 from cnoeabs.peaks (2.03, 4.52, 58.40 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 39 + HA TYR 39 OK 100 100 100 100 2.5-2.6 3.0=100 HG3 GLN 50 - HA TYR 39 far 0 99 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1098 from cnoeabs.peaks (2.51, 4.52, 58.40 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HA TYR 39 OK 100 100 100 100 3.0-3.0 3.0=100 HE3 LYS 13 - HA TYR 39 far 0 85 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 1099 from cnoeabs.peaks (6.60, 4.52, 58.40 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HA TYR 39 OK 100 100 100 100 2.6-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1100 from cnoeabs.peaks (6.35, 4.52, 58.40 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.98: * QE TYR 39 + HA TYR 39 OK 98 100 100 98 4.4-4.7 5.7=81, 8890/9200=68 HE21 GLN 50 - HA TYR 39 far 0 88 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1101 from cnoeabs.peaks (9.07, 4.52, 58.40 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA TYR 39 OK 100 100 100 100 2.2-2.2 6480=100, 6481/3.0=35...(8) Violated in 0 structures by 0.00 A. Peak 1102 from cnoeabs.peaks (7.71, 2.03, 39.77 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 39 + HB2 TYR 39 OK 100 100 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1103 from cnoeabs.peaks (4.52, 2.03, 39.77 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 39 + HB2 TYR 39 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1104 from cnoeabs.peaks (2.03, 2.03, 39.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 39 + HB2 TYR 39 OK 100 100 - 100 Peak 1105 from cnoeabs.peaks (2.51, 2.03, 39.77 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HB2 TYR 39 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 13 - HB2 TYR 39 far 0 85 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 1106 from cnoeabs.peaks (6.60, 2.03, 39.77 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HB2 TYR 39 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1108 from cnoeabs.peaks (9.07, 2.03, 39.77 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB2 TYR 39 OK 100 100 100 100 2.9-3.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (7.71, 2.51, 39.77 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 39 + HB3 TYR 39 OK 100 100 100 100 2.2-2.4 4.0=100 H LEU 51 + HB2 ASP 53 OK 21 71 40 75 4.7-6.5 6658/4.0=57, 3.6/1602=41 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (4.52, 2.51, 39.77 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 39 + HB3 TYR 39 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1111 from cnoeabs.peaks (2.03, 2.51, 39.77 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 39 + HB3 TYR 39 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 50 - HB2 ASP 53 far 0 76 0 - 4.5-6.3 HB2 GLN 49 - HB2 ASP 53 far 0 59 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 1112 from cnoeabs.peaks (2.51, 2.51, 39.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + HB3 TYR 39 OK 100 100 - 100 HB2 ASP 53 + HB2 ASP 53 OK 55 55 - 100 Peak 1113 from cnoeabs.peaks (6.60, 2.51, 39.77 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + HB3 TYR 39 OK 100 100 100 100 2.3-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 1116 from cnoeabs.peaks (9.07, 5.03, 56.49 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HA PHE 40 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1117 from cnoeabs.peaks (5.03, 5.03, 56.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HA PHE 40 OK 100 100 - 100 Peak 1118 from cnoeabs.peaks (2.66, 5.03, 56.49 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + HA PHE 40 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1119 from cnoeabs.peaks (3.40, 5.03, 56.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HA PHE 40 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (7.13, 5.03, 56.49 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 40 + HA PHE 40 OK 100 100 100 100 2.1-2.3 3.7=100 HZ PHE 40 - HA PHE 40 far 0 61 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (9.31, 5.03, 56.49 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 41 + HA PHE 40 OK 100 100 100 100 2.1-2.1 6494=100, 6496/3.0=40...(6) H TRP 42 - HA PHE 40 far 0 100 0 - 6.2-6.2 Violated in 0 structures by 0.00 A. Peak 1124 from cnoeabs.peaks (9.07, 2.66, 41.01 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.6-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 1125 from cnoeabs.peaks (5.03, 2.66, 41.01 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 40 + HB2 PHE 40 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 27 - HB3 ASP 65 far 0 89 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (2.66, 2.66, 41.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 40 + HB2 PHE 40 OK 100 100 - 100 HB3 ASP 65 + HB3 ASP 65 OK 86 86 - 100 HB2 ASP 82 + HB2 ASP 82 OK 80 80 - 100 Peak 1127 from cnoeabs.peaks (3.40, 2.66, 41.01 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 40 + HB2 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 TRP 48 - HB2 PHE 40 far 0 100 0 - 7.5-8.3 HA ILE 77 - HB2 ASP 82 far 0 88 0 - 8.0-9.4 HA ILE 77 - HB2 PHE 40 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1128 from cnoeabs.peaks (7.13, 2.66, 41.01 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 40 + HB2 PHE 40 OK 100 100 100 100 2.3-2.3 2.5=100 HZ PHE 40 - HB2 PHE 40 far 0 61 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (9.31, 2.66, 41.01 ppm; 5.18 A): 2 out of 3 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 40 OK 100 100 100 100 4.2-4.3 4.5=100 H ALA 62 + HB3 ASP 65 OK 59 59 100 100 2.6-2.7 2.9/8390=90, 9653=73...(10) H TRP 42 - HB2 PHE 40 far 0 100 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (9.07, 3.40, 41.01 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 40 + HB3 PHE 40 OK 100 100 100 100 3.7-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 1133 from cnoeabs.peaks (5.03, 3.40, 41.01 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1134 from cnoeabs.peaks (2.66, 3.40, 41.01 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + HB3 PHE 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1135 from cnoeabs.peaks (3.40, 3.40, 41.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 40 + HB3 PHE 40 OK 100 100 - 100 Peak 1136 from cnoeabs.peaks (7.13, 3.40, 41.01 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 40 + HB3 PHE 40 OK 100 100 100 100 2.6-2.7 2.5=100 HZ PHE 40 - HB3 PHE 40 far 0 61 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1139 from cnoeabs.peaks (9.31, 3.40, 41.01 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 41 + HB3 PHE 40 OK 100 100 100 100 3.4-3.7 4.5=100 H TRP 42 - HB3 PHE 40 far 0 100 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (9.31, 4.61, 58.38 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 41 + HA PHE 41 OK 100 100 100 100 2.9-2.9 3.0=100 H TRP 42 + HA PHE 41 OK 98 100 100 99 2.2-2.3 6509=96, 9236/8132=29...(6) Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (4.61, 4.61, 58.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 41 + HA PHE 41 OK 100 100 - 100 Peak 1142 from cnoeabs.peaks (2.38, 4.61, 58.38 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 41 + HA PHE 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 17 - HA PHE 41 far 0 91 0 - 6.7-7.5 HG2 GLN 50 - HA PHE 41 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1143 from cnoeabs.peaks (3.03, 4.61, 58.38 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + HA PHE 41 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (6.90, 4.61, 58.38 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 41 + HA PHE 41 OK 100 100 100 100 2.6-3.1 3.7=100 H LEU 17 - HA PHE 41 far 0 88 0 - 7.9-9.0 HH2 TRP 80 - HA PHE 41 far 0 88 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (9.30, 4.61, 58.38 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + HA PHE 41 OK 100 100 100 100 2.9-2.9 3.0=100 * H TRP 42 + HA PHE 41 OK 99 100 100 99 2.2-2.3 6509=96, 9236/8132=30...(6) Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (9.31, 2.38, 42.10 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.2-3.6 4.0=100 H TRP 42 + HB2 PHE 41 OK 99 100 100 100 2.8-4.2 4.6=93, 6509/3.0=82...(7) Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (4.61, 2.38, 42.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1150 from cnoeabs.peaks (2.38, 2.38, 42.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 41 + HB2 PHE 41 OK 100 100 - 100 Peak 1151 from cnoeabs.peaks (3.03, 2.38, 42.10 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + HB2 PHE 41 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1152 from cnoeabs.peaks (6.90, 2.38, 42.10 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.3-2.6 2.5=100 HH2 TRP 80 - HB2 PHE 41 far 0 88 0 - 8.4-10.8 H LEU 17 - HB2 PHE 41 far 0 88 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (9.30, 2.38, 42.10 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * H TRP 42 + HB2 PHE 41 OK 100 100 100 100 2.8-4.2 4.6=93, 6509/3.0=82...(7) H PHE 41 + HB2 PHE 41 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (9.31, 3.03, 42.10 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.4-3.6 4.0=100 H TRP 42 + HB3 PHE 41 OK 99 100 100 99 2.8-4.0 4.6=84, 6509/3.0=79...(6) H LEU 36 - HE3 LYS 58 far 0 51 0 - 6.5-7.0 H ALA 62 - HE3 LYS 58 far 0 50 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (4.61, 3.03, 42.10 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.5-3.0 3.0=100 HB THR 37 - HE3 LYS 58 far 0 64 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (2.38, 3.03, 42.10 ppm; 4.00 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 41 + HB3 PHE 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 54 - HE3 LYS 58 far 0 42 0 - 5.0-6.8 HB3 LEU 17 - HB3 PHE 41 far 0 91 0 - 7.3-9.0 HG2 GLU 56 - HE3 LYS 58 far 0 78 0 - 8.7-10.2 HG2 GLN 50 - HB3 PHE 41 far 0 100 0 - 8.8-10.1 HG3 GLN 19 - HB3 PHE 41 far 0 99 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 1159 from cnoeabs.peaks (3.03, 3.03, 42.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 41 + HB3 PHE 41 OK 100 100 - 100 HE3 LYS 58 + HE3 LYS 58 OK 61 61 - 100 Peak 1160 from cnoeabs.peaks (6.90, 3.03, 42.10 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.3-2.5 2.5=100 H TRP 60 - HE3 LYS 58 far 0 66 0 - 7.6-8.2 HH2 TRP 80 - HB3 PHE 41 far 0 88 0 - 8.1-10.6 H LEU 17 - HB3 PHE 41 far 0 88 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (9.30, 3.03, 42.10 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: H PHE 41 + HB3 PHE 41 OK 100 100 100 100 2.4-3.6 4.0=100 * H TRP 42 + HB3 PHE 41 OK 99 100 100 99 2.8-4.0 4.6=84, 6509/3.0=79...(6) H LEU 36 - HE3 LYS 58 far 0 61 0 - 6.5-7.0 H ALA 62 - HE3 LYS 58 far 0 39 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1165 from cnoeabs.peaks (5.62, 5.62, 53.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 42 + HA TRP 42 OK 100 100 - 100 Peak 1166 from cnoeabs.peaks (3.17, 5.62, 53.20 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TRP 42 + HA TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 TRP 42 + HA TRP 42 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 ASP 46 - HA TRP 42 far 0 100 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (3.17, 5.62, 53.20 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HB2 TRP 42 + HA TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 * HB3 TRP 42 + HA TRP 42 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 ASP 46 - HA TRP 42 far 0 100 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 1174 from cnoeabs.peaks (5.62, 3.17, 31.06 ppm; 5.12 A): 3 out of 4 assignments used, quality = 1.00: * HA TRP 42 + HB2 TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 HA TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.8-2.8 3.0=100 HA ALA 22 + HB3 TRP 42 OK 78 98 100 80 4.5-4.7 8886/3.8=65, 8313/8308=41 HA ALA 22 - HB2 TRP 42 far 0 98 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 * HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Peak 1176 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Reference assignment not found: HB3 TRP 42 - HB2 TRP 42 Peak 1182 from cnoeabs.peaks (9.30, 3.17, 31.06 ppm; 5.71 A): 3 out of 4 assignments used, quality = 1.00: * H TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.9-2.9 3.8=100 H TRP 42 + HB2 TRP 42 OK 100 100 100 100 3.9-3.9 3.8=100 H PHE 41 + HB3 TRP 42 OK 51 100 100 51 5.3-5.5 9261/8300=31...(3) H PHE 41 - HB2 TRP 42 far 0 100 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (5.62, 3.17, 31.06 ppm; 5.12 A): 3 out of 4 assignments used, quality = 1.00: HA TRP 42 + HB2 TRP 42 OK 100 100 100 100 2.2-2.3 3.0=100 * HA TRP 42 + HB3 TRP 42 OK 100 100 100 100 2.8-2.8 3.0=100 HA ALA 22 + HB3 TRP 42 OK 78 98 100 80 4.5-4.7 8886/3.8=65, 8313/8308=41 HA ALA 22 - HB2 TRP 42 far 0 98 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Reference assignment not found: HB2 TRP 42 - HB3 TRP 42 Peak 1185 from cnoeabs.peaks (3.17, 3.17, 31.06 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 TRP 42 + HB3 TRP 42 OK 100 100 - 100 HB2 TRP 42 + HB2 TRP 42 OK 100 100 - 100 Peak 1195 from cnoeabs.peaks (3.52, 3.53, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: HD2 PRO 43 + HD2 PRO 43 OK 97 97 - 100 Reference assignment not found: HA PRO 43 - HD2 PRO 43 Peak 1198 from cnoeabs.peaks (1.48, 3.53, 49.50 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 QB ALA 45 - HD2 PRO 43 far 0 98 0 - 7.3-7.3 HB3 LYS 84 - HD2 PRO 43 far 0 61 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (1.92, 3.53, 49.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 ARG 44 - HD2 PRO 43 far 0 61 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (3.53, 3.53, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 43 + HD2 PRO 43 OK 100 100 - 100 Peak 1201 from cnoeabs.peaks (3.86, 3.53, 49.50 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HD2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 81 - HD2 PRO 43 far 0 100 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1203 from cnoeabs.peaks (3.52, 3.86, 49.50 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HD3 PRO 43 OK 99 100 100 99 3.6-3.6 3.6=97, 3.6/6530=36...(6) HD2 PRO 43 + HD3 PRO 43 OK 97 97 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (1.48, 3.86, 49.50 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 LYS 84 - HD3 PRO 43 far 0 61 0 - 7.3-8.8 QB ALA 45 - HD3 PRO 43 far 0 98 0 - 7.8-7.8 HB ILE 77 - HD3 PRO 43 far 0 93 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (1.92, 3.86, 49.50 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 43 + HD3 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 44 - HD3 PRO 43 far 0 61 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 1208 from cnoeabs.peaks (3.53, 3.86, 49.50 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 43 + HD3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 43 + HD3 PRO 43 OK 95 97 100 98 3.6-3.6 3.6=96, 3.6/6530=36...(6) Violated in 0 structures by 0.00 A. Peak 1209 from cnoeabs.peaks (3.86, 3.86, 49.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 43 + HD3 PRO 43 OK 100 100 - 100 Peak 1210 from cnoeabs.peaks (7.59, 3.86, 49.50 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + HD3 PRO 43 OK 100 100 100 100 3.9-4.0 6530=100, 6527/2.3=97...(6) Violated in 0 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (3.52, 3.52, 63.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HA PRO 43 OK 100 100 - 100 HB2 SER 38 + HB2 SER 38 OK 39 39 - 100 Peak 1212 from cnoeabs.peaks (0.58, 3.52, 63.05 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HA PRO 43 OK 100 100 100 100 2.7-2.7 2.3=100 QD1 ILE 77 - HA PRO 43 far 0 100 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 1213 from cnoeabs.peaks (1.64, 3.52, 63.05 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PRO 43 + HA PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 44 + HA PRO 43 OK 92 92 100 100 5.2-5.4 6526/3.6=96, 4.1/9267=78...(5) HB2 GLN 50 - HB2 SER 38 far 0 49 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1214 from cnoeabs.peaks (1.48, 3.52, 63.05 ppm; 5.88 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 43 + HA PRO 43 OK 100 100 100 100 3.9-3.9 3.8=100 QB ALA 45 + HA PRO 43 OK 98 98 100 100 5.5-5.5 2.9/9267=89, ~8294=69...(7) QB ALA 45 - HB2 SER 38 far 0 52 0 - 7.7-7.9 HB ILE 77 - HA PRO 43 far 0 93 0 - 8.3-8.4 QB ALA 57 - HB2 SER 38 far 0 26 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (3.86, 3.52, 63.05 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HA PRO 43 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLN 81 - HA PRO 43 far 0 100 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (7.59, 3.52, 63.05 ppm; 5.59 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 44 + HA PRO 43 OK 100 100 100 100 3.4-3.4 3.6=100 H GLN 49 - HA PRO 43 far 0 87 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (3.52, 0.58, 31.96 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HB2 PRO 43 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 43 + HB2 PRO 43 OK 97 97 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (0.58, 0.58, 31.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 43 + HB2 PRO 43 OK 100 100 - 100 Peak 1221 from cnoeabs.peaks (1.64, 0.58, 31.96 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HB2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 PRO 43 far 0 92 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 1227 from cnoeabs.peaks (3.52, 1.64, 31.96 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 43 + HB3 PRO 43 OK 97 97 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1228 from cnoeabs.peaks (0.58, 1.64, 31.96 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HB3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 ILE 77 - HB3 PRO 43 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.64, 1.64, 31.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HB3 PRO 43 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 49 49 - 100 Peak 1230 from cnoeabs.peaks (1.48, 1.64, 31.96 ppm; 4.47 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 43 + HB3 PRO 43 OK 100 100 100 100 3.0-3.0 2.3=100 QB ALA 45 - HB3 PRO 43 far 0 98 0 - 7.3-7.3 HB ILE 77 - HB3 PRO 43 far 0 93 0 - 8.7-8.9 HB3 LYS 84 - HB3 PRO 43 far 0 61 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (1.92, 1.64, 31.96 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 43 + HB3 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 ARG 44 - HB3 PRO 43 far 0 61 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (3.52, 1.48, 23.66 ppm; 4.71 A): 2 out of 3 assignments used, quality = 1.00: * HA PRO 43 + HG2 PRO 43 OK 100 100 100 100 3.9-3.9 3.8=100 HD2 PRO 43 + HG2 PRO 43 OK 97 97 100 100 2.3-2.3 2.3=100 HA GLU 56 - HG3 LYS 58 far 0 64 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1236 from cnoeabs.peaks (0.58, 1.48, 23.66 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 QD1 ILE 77 - HG2 PRO 43 far 0 100 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 1237 from cnoeabs.peaks (1.64, 1.48, 23.66 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 LYS 58 + HG3 LYS 58 OK 79 79 100 100 2.3-2.4 3.0=100 HB2 ARG 44 - HG2 PRO 43 far 0 92 0 - 5.1-5.8 HB2 LEU 55 - HG3 LYS 58 far 0 52 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 1238 from cnoeabs.peaks (1.48, 1.48, 23.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 43 + HG2 PRO 43 OK 100 100 - 100 HG3 LYS 58 + HG3 LYS 58 OK 85 85 - 100 Peak 1239 from cnoeabs.peaks (1.92, 1.48, 23.66 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 44 - HG2 PRO 43 far 0 61 0 - 6.0-6.2 HB2 GLU 54 - HG3 LYS 58 far 0 62 0 - 6.6-7.4 HB2 GLU 56 - HG3 LYS 58 far 0 86 0 - 9.0-9.2 HG3 GLU 56 - HG3 LYS 58 far 0 69 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1240 from cnoeabs.peaks (3.53, 1.48, 23.66 ppm; 4.50 A): 2 out of 3 assignments used, quality = 1.00: * HD2 PRO 43 + HG2 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 43 + HG2 PRO 43 OK 97 97 100 100 3.9-3.9 3.8=100 HA GLU 56 - HG3 LYS 58 far 0 83 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (3.86, 1.48, 23.66 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 43 + HG2 PRO 43 OK 100 100 100 100 3.0-3.0 2.3=100 HA ILE 61 - HG3 LYS 58 far 0 52 0 - 6.3-6.4 HA GLN 81 - HG2 PRO 43 far 0 100 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (3.52, 1.92, 23.66 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HG3 PRO 43 OK 100 100 100 100 4.0-4.0 3.8=100 HD2 PRO 43 + HG3 PRO 43 OK 97 97 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (0.58, 1.92, 23.66 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.7-2.7 2.3=100 QD1 ILE 77 - HG3 PRO 43 far 0 100 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 1245 from cnoeabs.peaks (1.64, 1.92, 23.66 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 44 - HG3 PRO 43 far 0 92 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (1.48, 1.92, 23.66 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 84 - HG3 PRO 43 far 0 61 0 - 7.5-9.2 QB ALA 45 - HG3 PRO 43 far 0 98 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (1.92, 1.92, 23.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 43 + HG3 PRO 43 OK 100 100 - 100 Peak 1248 from cnoeabs.peaks (3.53, 1.92, 23.66 ppm; 4.66 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 43 + HG3 PRO 43 OK 97 97 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (3.86, 1.92, 23.66 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 43 + HG3 PRO 43 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 81 - HG3 PRO 43 far 0 100 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (7.59, 3.77, 59.38 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + HA ARG 44 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (3.77, 3.77, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 1253 from cnoeabs.peaks (1.62, 3.77, 59.38 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 PRO 43 - HA ARG 44 far 0 92 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (1.89, 3.77, 59.38 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 HG3 PRO 43 - HA ARG 44 far 0 61 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 3.52 A increased from 2.96 A): 2 out of 2 assignments used, quality = 0.97: * HG2 ARG 44 + HA ARG 44 OK 89 100 90 99 2.1-3.7 4.0=68, 6534/3.0=35...(21) HG3 ARG 44 + HA ARG 44 OK 74 100 75 99 2.4-3.8 4.0=68, 1.8/1279=39...(21) Violated in 0 structures by 0.00 A. Peak 1256 from cnoeabs.peaks (1.57, 3.77, 59.38 ppm; 3.52 A increased from 2.96 A): 2 out of 2 assignments used, quality = 0.97: HG2 ARG 44 + HA ARG 44 OK 89 100 90 99 2.1-3.7 4.0=68, 6535/3.0=35...(21) * HG3 ARG 44 + HA ARG 44 OK 75 100 75 99 2.4-3.8 4.0=68, 1.8/1279=39...(21) Violated in 0 structures by 0.00 A. Peak 1257 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.64 A increased from 4.12 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.9-4.5 5.4=62, 3.0/1279=46...(17) * HD2 ARG 44 + HA ARG 44 OK 95 100 95 100 2.4-4.9 5.4=62, 1.8/1306=50...(17) Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (2.97, 3.77, 59.38 ppm; 4.64 A increased from 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.9-4.5 5.4=62, 3.0/1279=46...(17) HD2 ARG 44 + HA ARG 44 OK 95 100 95 100 2.4-4.9 5.4=62, 1.8/1306=50...(17) Violated in 0 structures by 0.00 A. Peak 1259 from cnoeabs.peaks (8.73, 3.77, 59.38 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA ARG 44 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1260 from cnoeabs.peaks (7.59, 1.62, 30.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (3.77, 1.62, 30.40 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (1.62, 1.62, 30.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1263 from cnoeabs.peaks (1.89, 1.62, 30.40 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 43 - HB2 ARG 44 far 0 61 0 - 6.6-7.2 HB2 LEU 17 - HB2 ARG 44 far 0 84 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (1.57, 1.62, 30.40 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (1.57, 1.62, 30.40 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (2.97, 1.62, 30.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.5 3.5=100 HD3 ARG 44 + HB2 ARG 44 OK 75 100 75 100 2.0-4.2 3.5=100 HB3 HIS 111 - HB2 ARG 44 far 0 92 0 - 9.1-34.6 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (2.97, 1.62, 30.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.5 3.5=100 * HD3 ARG 44 + HB2 ARG 44 OK 75 100 75 100 2.0-4.2 3.5=100 HB3 HIS 111 - HB2 ARG 44 far 0 91 0 - 9.1-34.6 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (8.73, 1.62, 30.40 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HB2 ARG 44 OK 100 100 100 100 2.4-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (7.59, 1.89, 30.40 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * H ARG 44 + HB3 ARG 44 OK 100 100 100 100 3.5-3.6 6533=93, 6532/1.8=82...(12) HE21 GLN 19 - HB2 GLN 89 far 0 47 0 - 7.9-13.6 H GLN 86 - HB2 GLN 89 far 0 51 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1270 from cnoeabs.peaks (3.77, 1.89, 30.40 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 HA LYS 84 - HB2 GLN 89 far 0 48 0 - 7.4-10.5 HA TRP 80 - HB2 GLN 89 far 0 84 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1271 from cnoeabs.peaks (1.62, 1.89, 30.40 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 43 - HB3 ARG 44 far 0 92 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (1.89, 1.89, 30.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 HB2 GLN 89 + HB2 GLN 89 OK 64 64 - 100 Peak 1273 from cnoeabs.peaks (1.57, 1.89, 30.40 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 LEU 83 - HB2 GLN 89 far 0 76 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (1.57, 1.89, 30.40 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.8 2.9=100 HG2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 83 - HB2 GLN 89 far 0 78 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (2.97, 1.89, 30.40 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 95 100 95 100 2.1-4.2 3.5=100 * HD2 ARG 44 + HB3 ARG 44 OK 85 100 85 100 2.1-4.0 3.5=100 HB3 HIS 111 - HB3 ARG 44 far 0 92 0 - 9.6-35.7 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (2.97, 1.89, 30.40 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HB3 ARG 44 OK 95 100 95 100 2.1-4.2 3.5=100 HD2 ARG 44 + HB3 ARG 44 OK 85 100 85 100 2.1-4.0 3.5=100 HB3 HIS 111 - HB3 ARG 44 far 0 91 0 - 9.6-35.7 Violated in 0 structures by 0.00 A. Peak 1277 from cnoeabs.peaks (8.73, 1.89, 30.40 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 45 + HB3 ARG 44 OK 100 100 100 100 2.8-3.6 4.1=100 H ASN 85 - HB2 GLN 89 far 0 53 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (7.59, 1.57, 26.05 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: H ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.1-4.0 6532/2.9=78, 1269/2.9=72...(16) * H ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.9-3.9 6532/2.9=78, 1269/2.9=72...(16) HE21 GLN 19 - HG2 ARG 44 far 0 63 0 - 9.9-13.3 HE21 GLN 19 - HG3 ARG 44 far 0 63 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (3.77, 1.57, 26.05 ppm; 3.58 A increased from 3.37 A): 2 out of 2 assignments used, quality = 0.99: * HA ARG 44 + HG2 ARG 44 OK 94 100 95 99 2.1-3.7 4.0=72, 3.0/6534=37...(21) HA ARG 44 + HG3 ARG 44 OK 75 100 75 100 2.4-3.8 4.0=72, 1255/1.8=41...(21) Violated in 0 structures by 0.00 A. Peak 1280 from cnoeabs.peaks (1.62, 1.57, 26.05 ppm; 3.05 A increased from 2.57 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 43 - HG2 ARG 44 far 0 92 0 - 6.0-8.2 HB3 PRO 43 - HG3 ARG 44 far 0 92 0 - 6.1-8.4 Violated in 0 structures by 0.00 A. Peak 1281 from cnoeabs.peaks (1.89, 1.57, 26.05 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 PRO 43 - HG2 ARG 44 far 0 61 0 - 5.4-7.7 HG3 PRO 43 - HG3 ARG 44 far 0 61 0 - 5.4-7.9 HB2 LEU 17 - HG2 ARG 44 far 0 84 0 - 8.7-11.7 HB2 LEU 17 - HG3 ARG 44 far 0 84 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1282 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1283 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Reference assignment not found: HG3 ARG 44 - HG2 ARG 44 Peak 1284 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 5 assignments used, quality = 1.00: * HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 92 0 - 8.7-36.3 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 91 0 - 8.7-36.3 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (8.73, 1.57, 26.05 ppm; 5.06 A increased from 4.50 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 45 + HG2 ARG 44 OK 100 100 100 100 4.0-4.9 6542/2.9=90, 6540/5.1=59...(7) H ALA 45 + HG3 ARG 44 OK 100 100 100 100 4.3-5.0 6542/2.9=90, 6540/5.1=59...(7) Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (7.59, 1.57, 26.05 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.1-4.0 6532/2.9=78, 1269/2.9=72...(16) H ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.9-3.9 6532/2.9=78, 1269/2.9=72...(16) HE21 GLN 19 - HG2 ARG 44 far 0 63 0 - 9.9-13.3 HE21 GLN 19 - HG3 ARG 44 far 0 63 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (3.77, 1.57, 26.05 ppm; 3.58 A increased from 3.37 A): 2 out of 2 assignments used, quality = 0.99: HA ARG 44 + HG2 ARG 44 OK 94 100 95 99 2.1-3.7 4.0=72, 3.0/6535=37...(21) * HA ARG 44 + HG3 ARG 44 OK 75 100 75 100 2.4-3.8 4.0=72, 1255/1.8=41...(21) Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (1.62, 1.57, 26.05 ppm; 3.05 A increased from 2.57 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 PRO 43 - HG2 ARG 44 far 0 92 0 - 6.0-8.2 HB3 PRO 43 - HG3 ARG 44 far 0 92 0 - 6.1-8.4 Violated in 0 structures by 0.00 A. Peak 1290 from cnoeabs.peaks (1.89, 1.57, 26.05 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 PRO 43 - HG2 ARG 44 far 0 61 0 - 5.4-7.7 HG3 PRO 43 - HG3 ARG 44 far 0 61 0 - 5.4-7.9 HB2 LEU 17 - HG2 ARG 44 far 0 84 0 - 8.7-11.7 HB2 LEU 17 - HG3 ARG 44 far 0 84 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1291 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Reference assignment not found: HG2 ARG 44 - HG3 ARG 44 Peak 1292 from cnoeabs.peaks (1.57, 1.57, 26.05 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1293 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 5 assignments used, quality = 1.00: * HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 92 0 - 8.7-36.3 Violated in 0 structures by 0.00 A. Peak 1294 from cnoeabs.peaks (2.97, 1.57, 26.05 ppm; 3.14 A): 4 out of 5 assignments used, quality = 1.00: * HD3 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 HIS 111 - HG3 ARG 44 far 0 91 0 - 8.7-36.3 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (8.73, 1.57, 26.05 ppm; 5.06 A increased from 4.50 A): 2 out of 2 assignments used, quality = 1.00: H ALA 45 + HG2 ARG 44 OK 100 100 100 100 4.0-4.9 6542/2.9=90, 6540/5.1=59...(7) * H ALA 45 + HG3 ARG 44 OK 100 100 100 100 4.3-5.0 6542/2.9=90, 6540/5.1=59...(7) Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (7.59, 2.97, 43.70 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 44 + HD2 ARG 44 OK 95 100 95 100 2.1-5.1 6532/3.5=85, 1269/3.5=80...(16) H ARG 44 + HD3 ARG 44 OK 95 100 95 100 2.2-5.3 6532/3.5=85, 1269/3.5=80...(16) HE21 GLN 19 - HD2 ARG 44 far 0 63 0 - 9.6-14.6 HE21 GLN 19 - HD3 ARG 44 far 0 63 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (3.77, 2.97, 43.70 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.96: HA ARG 44 + HD3 ARG 44 OK 90 100 90 100 2.9-4.5 5.4=51, 1279/3.0=42...(17) * HA ARG 44 + HD2 ARG 44 OK 65 100 65 100 2.4-4.9 5.4=51, 3.0/1298=45...(17) Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (1.62, 2.97, 43.70 ppm; 3.52 A increased from 3.13 A): 2 out of 4 assignments used, quality = 1.00: * HB2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.3-3.5 3.5=97, 6532/6.0=20...(13) HB2 ARG 44 + HD3 ARG 44 OK 70 100 70 100 2.0-4.2 3.5=97, 3.0/1297=24...(13) HB3 PRO 43 - HD2 ARG 44 far 0 92 0 - 5.7-9.4 HB3 PRO 43 - HD3 ARG 44 far 0 92 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (1.89, 2.97, 43.70 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.98: HB3 ARG 44 + HD3 ARG 44 OK 95 100 95 100 2.1-4.2 3.5=100 * HB3 ARG 44 + HD2 ARG 44 OK 70 100 70 100 2.1-4.0 3.5=100 HG3 PRO 43 - HD2 ARG 44 far 0 61 0 - 4.8-9.1 HG3 PRO 43 - HD3 ARG 44 far 0 61 0 - 5.5-8.7 HB2 LEU 17 - HD2 ARG 44 far 0 84 0 - 8.0-12.6 HB2 LEU 17 - HD3 ARG 44 far 0 84 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 1300 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 0.99: * HG2 ARG 44 + HD2 ARG 44 OK 81 100 90 90 2.2-3.0 3.0=88, 4.0/1257=9...(4) HG3 ARG 44 + HD3 ARG 44 OK 77 100 85 90 2.3-3.0 3.0=88, 4.0/1297=12...(4) HG2 ARG 44 + HD3 ARG 44 OK 63 100 70 90 2.2-3.0 3.0=88, 4.0/1297=12...(4) HG3 ARG 44 + HD2 ARG 44 OK 63 100 70 90 2.3-3.0 3.0=88, 4.0/1257=9...(4) Violated in 0 structures by 0.00 A. Peak 1301 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 0.99: HG2 ARG 44 + HD2 ARG 44 OK 81 100 90 90 2.2-3.0 3.0=88, 4.0/1257=9...(4) HG3 ARG 44 + HD3 ARG 44 OK 77 100 85 90 2.3-3.0 3.0=88, 4.0/1297=12...(4) HG2 ARG 44 + HD3 ARG 44 OK 63 100 70 90 2.2-3.0 3.0=88, 4.0/1297=12...(4) * HG3 ARG 44 + HD2 ARG 44 OK 63 100 70 90 2.3-3.0 3.0=88, 4.0/1257=9...(4) Violated in 0 structures by 0.00 A. Peak 1302 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1303 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Reference assignment not found: HD3 ARG 44 - HD2 ARG 44 Peak 1305 from cnoeabs.peaks (7.59, 2.97, 43.70 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: H ARG 44 + HD2 ARG 44 OK 95 100 95 100 2.1-5.1 6532/3.5=85, 1269/3.5=80...(16) * H ARG 44 + HD3 ARG 44 OK 95 100 95 100 2.2-5.3 6532/3.5=85, 1269/3.5=80...(16) HE21 GLN 19 - HD2 ARG 44 far 0 63 0 - 9.6-14.6 HE21 GLN 19 - HD3 ARG 44 far 0 63 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (3.77, 2.97, 43.70 ppm; 4.33 A): 2 out of 2 assignments used, quality = 0.96: * HA ARG 44 + HD3 ARG 44 OK 90 100 90 100 2.9-4.5 5.4=51, 1279/3.0=42...(17) HA ARG 44 + HD2 ARG 44 OK 65 100 65 100 2.4-4.9 5.4=51, 3.0/1307=45...(17) Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (1.62, 2.97, 43.70 ppm; 3.52 A increased from 3.13 A): 2 out of 4 assignments used, quality = 1.00: HB2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.3-3.5 3.5=97, 6532/6.0=20...(13) * HB2 ARG 44 + HD3 ARG 44 OK 70 100 70 100 2.0-4.2 3.5=97, 3.0/1306=24...(13) HB3 PRO 43 - HD2 ARG 44 far 0 92 0 - 5.7-9.4 HB3 PRO 43 - HD3 ARG 44 far 0 92 0 - 6.2-9.1 Violated in 0 structures by 0.00 A. Peak 1308 from cnoeabs.peaks (1.89, 2.97, 43.70 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.98: * HB3 ARG 44 + HD3 ARG 44 OK 95 100 95 100 2.1-4.2 3.5=100 HB3 ARG 44 + HD2 ARG 44 OK 70 100 70 100 2.1-4.0 3.5=100 HG3 PRO 43 - HD2 ARG 44 far 0 61 0 - 4.8-9.1 HG3 PRO 43 - HD3 ARG 44 far 0 61 0 - 5.5-8.7 HB2 LEU 17 - HD2 ARG 44 far 0 84 0 - 8.0-12.6 HB2 LEU 17 - HD3 ARG 44 far 0 84 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 1309 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 0.99: HG2 ARG 44 + HD2 ARG 44 OK 81 100 90 90 2.2-3.0 3.0=88, 4.0/1257=9...(4) HG3 ARG 44 + HD3 ARG 44 OK 77 100 85 90 2.3-3.0 3.0=88, 4.0/1306=12...(4) * HG2 ARG 44 + HD3 ARG 44 OK 63 100 70 90 2.2-3.0 3.0=88, 4.0/1306=12...(4) HG3 ARG 44 + HD2 ARG 44 OK 63 100 70 90 2.3-3.0 3.0=88, 4.0/1257=9...(4) Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (1.57, 2.97, 43.70 ppm; 2.87 A): 4 out of 4 assignments used, quality = 0.99: HG2 ARG 44 + HD2 ARG 44 OK 81 100 90 90 2.2-3.0 3.0=88, 4.0/1257=9...(4) * HG3 ARG 44 + HD3 ARG 44 OK 77 100 85 90 2.3-3.0 3.0=88, 4.0/1306=12...(4) HG2 ARG 44 + HD3 ARG 44 OK 63 100 70 90 2.2-3.0 3.0=88, 4.0/1306=12...(4) HG3 ARG 44 + HD2 ARG 44 OK 63 100 70 90 2.3-3.0 3.0=88, 4.0/1257=9...(4) Violated in 0 structures by 0.00 A. Peak 1311 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Reference assignment not found: HD2 ARG 44 - HD3 ARG 44 Peak 1312 from cnoeabs.peaks (2.97, 2.97, 43.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1313 from cnoeabs.peaks (8.73, 2.97, 43.70 ppm; 5.65 A increased from 5.02 A): 2 out of 2 assignments used, quality = 0.95: H ALA 45 + HD2 ARG 44 OK 85 100 85 100 4.6-6.0 6542/3.5=92, 6540/6.0=58...(7) * H ALA 45 + HD3 ARG 44 OK 70 100 70 100 4.2-6.0 6542/3.5=92, 6540/6.0=58...(7) Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (8.73, 4.51, 49.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + HA ALA 45 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (4.51, 4.51, 49.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 45 + HA ALA 45 OK 100 100 - 100 Peak 1316 from cnoeabs.peaks (1.47, 4.51, 49.72 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 45 + HA ALA 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 43 - HA ALA 45 far 0 98 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 1317 from cnoeabs.peaks (8.51, 4.51, 49.72 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + HA ALA 45 OK 100 100 100 100 2.2-2.2 6553=100, 6554/2.1=72, ~8298=20 Violated in 0 structures by 0.00 A. Peak 1318 from cnoeabs.peaks (8.73, 1.47, 21.93 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 45 + QB ALA 45 OK 100 100 100 100 2.4-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (4.51, 1.47, 21.93 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 45 + QB ALA 45 OK 100 100 100 100 2.1-2.1 2.1=100 HA TYR 39 - QB ALA 45 far 0 98 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (1.47, 1.47, 21.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 45 + QB ALA 45 OK 100 100 - 100 Peak 1321 from cnoeabs.peaks (8.51, 1.47, 21.93 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + QB ALA 45 OK 100 100 100 100 2.9-3.0 6554=100, 6553/2.1=62...(6) Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (8.51, 5.13, 51.71 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + HA ASP 46 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1323 from cnoeabs.peaks (5.13, 5.13, 51.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 46 + HA ASP 46 OK 100 100 - 100 HA ASN 20 + HA ASN 20 OK 63 63 - 100 Peak 1324 from cnoeabs.peaks (2.58, 5.13, 51.71 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 46 + HA ASP 46 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ASP 53 - HA ASP 46 far 0 91 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1325 from cnoeabs.peaks (3.17, 5.13, 51.71 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 46 + HA ASP 46 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 TRP 42 - HA ASP 46 far 0 100 0 - 3.9-3.9 HB3 TRP 42 - HA ASP 46 far 0 100 0 - 4.9-5.0 HB3 TRP 42 - HA ASN 20 far 0 77 0 - 6.8-7.1 HB2 TRP 42 - HA ASN 20 far 0 77 0 - 7.4-7.7 HB2 TRP 16 - HA ASN 20 far 0 50 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (7.86, 5.13, 51.71 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 47 + HA ASP 46 OK 100 100 100 100 2.2-2.2 6561=100, 2.9/9274=36...(6) HE22 GLN 49 - HA ASP 46 far 0 85 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (8.51, 2.58, 37.84 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + HB2 ASP 46 OK 100 100 100 100 2.6-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (5.13, 2.58, 37.84 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 46 + HB2 ASP 46 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1329 from cnoeabs.peaks (2.58, 2.58, 37.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 46 + HB2 ASP 46 OK 100 100 - 100 Peak 1330 from cnoeabs.peaks (3.17, 2.58, 37.84 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASP 46 + HB2 ASP 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 42 - HB2 ASP 46 far 0 100 0 - 6.7-6.8 HB3 TRP 42 - HB2 ASP 46 far 0 100 0 - 7.4-7.5 HA LYS 52 - HB2 ASP 46 far 0 97 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1331 from cnoeabs.peaks (7.86, 2.58, 37.84 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 47 + HB2 ASP 46 OK 100 100 100 100 4.3-4.4 4.6=100 HE22 GLN 49 + HB2 ASP 46 OK 42 85 50 98 5.5-5.8 4.5/9370=65...(5) Violated in 0 structures by 0.00 A. Peak 1332 from cnoeabs.peaks (8.51, 3.17, 37.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 46 + HB3 ASP 46 OK 100 100 100 100 3.6-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1333 from cnoeabs.peaks (5.13, 3.17, 37.84 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 46 + HB3 ASP 46 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (2.58, 3.17, 37.84 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 46 + HB3 ASP 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 53 - HB3 ASP 46 far 0 91 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 1335 from cnoeabs.peaks (3.17, 3.17, 37.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 46 + HB3 ASP 46 OK 100 100 - 100 HB3 ASN 85 + HB3 ASN 85 OK 60 60 - 100 Peak 1337 from cnoeabs.peaks (7.86, 4.23, 54.83 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 47 + HA ALA 47 OK 100 100 100 100 2.8-2.9 2.9=100 HE22 GLN 49 - HA ALA 47 far 0 85 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (4.23, 4.23, 54.83 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 47 + HA ALA 47 OK 100 100 - 100 HA LEU 109 + HA LEU 109 OK 42 42 - 100 Peak 1339 from cnoeabs.peaks (1.43, 4.23, 54.83 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 47 + HA ALA 47 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 52 - HA ALA 47 far 0 73 0 - 8.0-9.0 HB ILE 77 - HA ALA 47 far 0 70 0 - 8.3-8.6 HG LEU 70 - HA ALA 47 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1340 from cnoeabs.peaks (8.05, 4.23, 54.83 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HA ALA 47 OK 100 100 100 100 3.5-3.8 6581=100, 6592/10414=66...(9) Violated in 0 structures by 0.00 A. Peak 1341 from cnoeabs.peaks (1.63, 4.23, 54.83 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + HA ALA 47 OK 100 100 100 100 3.9-4.3 1401=100, 1.8/1342=67...(9) HB2 ARG 44 - HA ALA 47 far 0 100 0 - 8.0-8.6 HB3 PRO 43 - HA ALA 47 far 0 96 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 1342 from cnoeabs.peaks (1.03, 4.23, 54.83 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HA ALA 47 OK 100 100 100 100 2.5-2.8 1411=95, 1.8/1401=91...(9) QG2 THR 37 - HA ALA 47 far 0 71 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 1343 from cnoeabs.peaks (7.86, 1.43, 20.20 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 47 + QB ALA 47 OK 100 100 100 100 2.0-2.1 2.9=100 HE22 GLN 49 - QB ALA 47 far 0 85 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (4.23, 1.43, 20.20 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 47 + QB ALA 47 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 24 - QB ALA 47 far 0 85 0 - 6.1-6.3 HB THR 74 - QB ALA 47 far 0 100 0 - 8.5-8.8 HA SER 38 - QB ALA 47 far 0 98 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (1.43, 1.43, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 47 + QB ALA 47 OK 100 100 - 100 Peak 1346 from cnoeabs.peaks (3.46, 3.46, 57.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HA GLN 49 OK 100 100 - 100 HA LEU 51 + HA LEU 51 OK 66 66 - 100 Peak 1347 from cnoeabs.peaks (2.06, 3.46, 57.68 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 49 + HA GLN 49 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 50 - HA LEU 51 far 0 64 0 - 6.2-6.4 HG3 GLN 50 - HA GLN 49 far 0 95 0 - 6.5-6.8 HB2 GLN 49 - HA LEU 51 far 0 72 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (2.25, 3.46, 57.68 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 49 + HA GLN 49 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLU 54 - HA LEU 51 far 7 69 10 - 3.6-4.3 HG3 GLU 54 - HA GLN 49 far 0 99 0 - 7.9-8.6 HB3 GLN 49 - HA LEU 51 far 0 72 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (2.30, 3.46, 57.68 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 49 + HA GLN 49 OK 100 100 100 100 3.6-3.7 4.0=100 HG3 GLU 54 + HA LEU 51 OK 20 38 55 95 3.6-4.3 3.0/1631=60, 1.8/9460=45...(10) HG3 GLU 54 - HA GLN 49 far 0 63 0 - 7.9-8.6 HG2 GLN 49 - HA LEU 51 far 0 72 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (2.45, 3.46, 57.68 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 49 + HA GLN 49 OK 100 100 100 100 3.3-3.4 4.0=100 HB2 ASP 53 - HA GLN 49 far 0 79 0 - 5.0-7.1 HB2 ASP 53 - HA LEU 51 far 0 50 0 - 5.1-6.8 HG3 GLN 49 - HA LEU 51 far 0 72 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 1352 from cnoeabs.peaks (7.83, 3.46, 57.68 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: * HE22 GLN 49 + HA GLN 49 OK 100 100 100 100 2.5-3.0 6574=100, 1.7/6567=95...(14) H ALA 47 - HA GLN 49 far 0 85 0 - 6.7-6.9 H THR 37 - HA LEU 51 far 0 66 0 - 7.5-8.2 H ALA 47 - HA LEU 51 far 0 55 0 - 8.2-8.5 HE22 GLN 49 - HA LEU 51 far 0 72 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1353 from cnoeabs.peaks (8.05, 3.46, 57.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 50 + HA GLN 49 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 50 - HA LEU 51 far 0 72 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 1354 from cnoeabs.peaks (8.09, 3.46, 57.68 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: * H LYS 52 + HA GLN 49 OK 97 100 100 97 3.3-3.7 6634=49, 6646/1356=44...(9) H LYS 52 + HA LEU 51 OK 72 72 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1355 from cnoeabs.peaks (0.47, 3.46, 57.68 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.72: QD2 LEU 51 + HA LEU 51 OK 72 72 100 100 3.8-3.9 3.9=100 ! HB2 LYS 52 - HA GLN 49 poor 20 100 20 99 4.0-4.9 1.8/1356=65, 1504=56...(9) HB2 LYS 52 - HA LEU 51 far 0 72 0 - 6.4-6.6 QD2 LEU 51 - HA GLN 49 far 0 100 0 - 6.4-6.6 QG2 VAL 14 - HA LEU 51 far 0 50 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1356 from cnoeabs.peaks (1.40, 3.46, 57.68 ppm; 4.48 A increased from 3.98 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 52 + HA GLN 49 OK 100 100 100 100 2.5-4.4 1516=97, 1.8/1504=67...(11) HB3 LYS 52 - HA LEU 51 far 0 72 0 - 5.5-5.9 QB ALA 47 - HA LEU 51 far 0 45 0 - 6.0-6.3 HG LEU 70 - HA LEU 51 far 0 45 0 - 6.1-6.6 QB ALA 47 - HA GLN 49 far 0 73 0 - 6.5-6.5 HG LEU 70 - HA GLN 49 far 0 73 0 - 7.4-7.9 HD3 LYS 58 - HA LEU 51 far 0 43 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (3.46, 2.06, 28.17 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HB2 GLN 49 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 51 - HB2 GLN 49 far 0 97 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.06, 2.06, 28.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 49 + HB2 GLN 49 OK 100 100 - 100 Peak 1359 from cnoeabs.peaks (2.25, 2.06, 28.17 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 49 + HB2 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 54 - HB2 GLN 49 far 0 99 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1360 from cnoeabs.peaks (2.30, 2.06, 28.17 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.5-2.6 2.9=100 HG3 GLU 54 - HB2 GLN 49 far 0 63 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1361 from cnoeabs.peaks (2.45, 2.06, 28.17 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 ASP 53 - HB2 GLN 49 far 0 79 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 1363 from cnoeabs.peaks (7.83, 2.06, 28.17 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HB2 GLN 49 OK 100 100 100 100 3.7-3.9 4.5=100 H ALA 47 - HB2 GLN 49 far 0 85 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 1364 from cnoeabs.peaks (8.05, 2.06, 28.17 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB2 GLN 49 OK 100 100 100 100 2.3-2.7 6583=100, 6584/1.8=77...(7) Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (3.46, 2.25, 28.17 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 51 - HB3 GLN 49 far 0 97 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (2.06, 2.25, 28.17 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HB3 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 50 - HB3 GLN 49 far 0 95 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (2.25, 2.25, 28.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 49 + HB3 GLN 49 OK 100 100 - 100 Peak 1368 from cnoeabs.peaks (2.30, 2.25, 28.17 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLU 54 - HB3 GLN 49 far 0 63 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1369 from cnoeabs.peaks (2.45, 2.25, 28.17 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HB3 GLN 49 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 ASP 53 - HB3 GLN 49 far 0 79 0 - 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (7.83, 2.25, 28.17 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.2-2.5 6576=100, 6577/1375=90...(9) H ALA 47 - HB3 GLN 49 far 0 85 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 1372 from cnoeabs.peaks (8.05, 2.25, 28.17 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB3 GLN 49 OK 100 100 100 100 3.7-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (3.46, 2.30, 33.25 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HG2 GLN 49 OK 100 100 100 100 3.6-3.7 4.0=100 HA LEU 51 - HG2 GLN 49 far 0 97 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (2.06, 2.30, 33.25 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HG2 GLN 49 OK 100 100 100 100 2.5-2.6 2.9=100 HG3 GLN 50 - HG2 GLN 49 far 0 95 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 1375 from cnoeabs.peaks (2.25, 2.30, 33.25 ppm; 2.57 A): 1 out of 2 assignments used, quality = 0.93: * HB3 GLN 49 + HG2 GLN 49 OK 93 100 100 93 2.3-2.4 2.9=68, 6576/1379=26...(13) HG3 GLU 54 - HG2 GLN 49 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (2.30, 2.30, 33.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 49 + HG2 GLN 49 OK 100 100 - 100 Peak 1377 from cnoeabs.peaks (2.45, 2.30, 33.25 ppm; 2.72 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HG2 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 53 - HG2 GLN 49 far 0 79 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 1378 from cnoeabs.peaks (6.75, 2.30, 33.25 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 49 + HG2 GLN 49 OK 100 100 100 100 3.6-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (7.83, 2.30, 33.25 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HG2 GLN 49 OK 100 100 100 100 2.5-2.7 6577=100, 6576/1375=62...(8) H ALA 47 - HG2 GLN 49 far 0 85 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 1380 from cnoeabs.peaks (8.05, 2.30, 33.25 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG2 GLN 49 OK 100 100 100 100 4.6-4.8 6586/1.8=98, 6585=97...(6) Violated in 2 structures by 0.00 A. Peak 1381 from cnoeabs.peaks (3.46, 2.45, 33.25 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 49 + HG3 GLN 49 OK 100 100 100 100 3.3-3.4 4.0=94, 3.6/6586=53...(14) HA LEU 51 - HG3 GLN 49 far 0 97 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (2.06, 2.45, 33.25 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 49 + HG3 GLN 49 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 GLN 50 - HG3 GLN 49 far 0 95 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 1383 from cnoeabs.peaks (2.25, 2.45, 33.25 ppm; 2.67 A): 1 out of 5 assignments used, quality = 0.47: HB2 GLN 19 + HG2 GLN 19 OK 47 48 100 99 2.3-2.7 518=78, ~544=32, ~527=32...(17) ! HB3 GLN 49 - HG3 GLN 49 far 0 100 0 - 3.0-3.0 HG2 GLN 89 - HG2 GLN 19 far 0 51 0 - 7.4-11.5 HG3 GLU 54 - HG3 GLN 49 far 0 99 0 - 7.4-8.4 HG3 GLN 89 - HG2 GLN 19 far 0 47 0 - 7.4-11.7 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (2.30, 2.45, 33.25 ppm; 2.65 A): 2 out of 3 assignments used, quality = 1.00: * HG2 GLN 49 + HG3 GLN 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 19 + HG2 GLN 19 OK 26 27 100 97 2.3-2.7 3.0=69, ~544=32, ~527=31...(16) HG3 GLU 54 - HG3 GLN 49 far 0 63 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (2.45, 2.45, 33.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 49 + HG3 GLN 49 OK 100 100 - 100 HG2 GLN 19 + HG2 GLN 19 OK 38 38 - 100 Peak 1386 from cnoeabs.peaks (6.75, 2.45, 33.25 ppm; 4.34 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 49 + HG3 GLN 49 OK 100 100 100 100 4.1-4.1 3.5=100 HE21 GLN 89 - HG2 GLN 19 far 0 48 0 - 5.4-12.4 Violated in 0 structures by 0.00 A. Peak 1387 from cnoeabs.peaks (7.83, 2.45, 33.25 ppm; 3.64 A increased from 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 49 + HG3 GLN 49 OK 100 100 100 100 3.5-3.6 3.5=100 H ALA 47 - HG3 GLN 49 far 0 85 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (8.05, 2.45, 33.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG3 GLN 49 OK 100 100 100 100 3.6-3.7 6586=100, 6593/2.9=86...(7) Violated in 0 structures by 0.00 A. Peak 1389 from cnoeabs.peaks (8.05, 3.70, 58.64 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HA GLN 50 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (3.70, 3.70, 58.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 50 + HA GLN 50 OK 100 100 - 100 Peak 1391 from cnoeabs.peaks (1.63, 3.70, 58.64 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 50 + HA GLN 50 OK 100 100 100 100 2.6-2.7 3.0=100 HB2 LEU 55 - HA GLN 50 far 0 91 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1392 from cnoeabs.peaks (1.03, 3.70, 58.64 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HA GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 37 - HA GLN 50 far 0 71 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (2.39, 3.70, 58.64 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HA GLN 50 OK 100 100 100 100 2.8-3.0 1422=92, 1.8/1394=75...(9) HG2 GLU 56 - HA GLN 50 far 0 100 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 1394 from cnoeabs.peaks (2.04, 3.70, 58.64 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 50 + HA GLN 50 OK 100 100 100 100 2.3-2.5 1431=95, 1.8/1393=70...(11) HB2 GLN 49 - HA GLN 50 far 0 95 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 1396 from cnoeabs.peaks (7.35, 3.70, 58.64 ppm; 4.83 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.95: * HE22 GLN 50 + HA GLN 50 OK 95 100 95 100 4.6-5.0 6608=100, 3.5/1394=80...(5) Violated in 3 structures by 0.01 A. Peak 1397 from cnoeabs.peaks (7.70, 3.70, 58.64 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HA GLN 50 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (8.38, 3.70, 58.64 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 53 + HA GLN 50 OK 100 100 100 100 3.7-3.9 6657=100, 6672/1400=65...(5) H TRP 48 - HA GLN 50 far 0 79 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 1399 from cnoeabs.peaks (2.48, 3.70, 58.64 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.91: HG3 GLN 49 + HA GLN 50 OK 75 79 100 95 3.6-3.8 6586/3.0=51, ~1380=32...(8) * HB2 ASP 53 + HA GLN 50 OK 63 100 65 97 2.5-4.4 1.8/1400=73, 1602=73...(4) Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (2.56, 3.70, 58.64 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: * HB3 ASP 53 + HA GLN 50 OK 97 100 100 97 2.6-3.9 1608=70, 1.8/1602=67...(4) HB2 ASP 46 - HA GLN 50 far 0 91 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 1401 from cnoeabs.peaks (4.23, 1.63, 28.67 ppm; 4.55 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 47 + HB2 GLN 50 OK 100 100 100 100 3.9-4.3 1341=96, 1342/1.8=65...(9) HA VAL 29 - HD3 LYS 31 far 0 100 0 - 6.0-9.8 HA ALA 24 - HB2 GLN 50 far 0 85 0 - 7.5-8.0 HA VAL 29 - HD2 LYS 31 far 0 100 0 - 7.6-9.8 HA HIS 59 - HD2 LYS 58 far 0 88 0 - 7.7-7.8 HA SER 38 - HB2 GLN 50 far 0 98 0 - 8.4-9.1 HA ILE 28 - HD2 LYS 31 far 0 87 0 - 8.9-11.6 HA ILE 28 - HD3 LYS 31 far 0 87 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 1402 from cnoeabs.peaks (8.05, 1.63, 28.67 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB2 GLN 50 OK 100 100 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (3.70, 1.63, 28.67 ppm; 3.99 A): 3 out of 7 assignments used, quality = 1.00: * HA GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.6-2.7 3.0=100 HA LEU 55 + HD2 LYS 58 OK 95 95 100 100 3.4-3.7 9565/1.8=64, 9563/3.0=48...(12) HA GLU 63 + HG13 ILE 67 OK 62 64 100 97 3.4-3.7 1963=56, 9663/2.1=41...(12) HB3 SER 38 - HB2 GLN 50 far 0 100 0 - 7.6-8.1 HA LEU 55 - HB2 GLN 50 far 0 99 0 - 9.7-10.1 HA LEU 55 - HG13 ILE 67 far 0 80 0 - 9.8-10.2 HD2 PRO 35 - HD2 LYS 31 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.63, 1.63, 28.67 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLN 50 + HB2 GLN 50 OK 100 100 - 100 HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 97 97 - 100 HG13 ILE 67 + HG13 ILE 67 OK 61 61 - 100 Peak 1405 from cnoeabs.peaks (1.03, 1.63, 28.67 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 50 + HB2 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 37 - HD2 LYS 58 far 0 66 0 - 4.7-5.1 QG2 THR 37 - HB2 GLN 50 far 0 71 0 - 5.8-6.4 QG2 THR 33 - HD2 LYS 31 far 0 98 0 - 7.2-9.9 QG2 THR 33 - HD3 LYS 31 far 0 98 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (2.39, 1.63, 28.67 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 50 + HB2 GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 56 - HG13 ILE 67 far 0 81 0 - 6.8-8.5 HG2 GLU 56 - HD2 LYS 58 far 0 96 0 - 8.8-10.0 HB2 PHE 41 - HB2 GLN 50 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1407 from cnoeabs.peaks (2.04, 1.63, 28.67 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 50 + HB2 GLN 50 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 GLN 49 - HB2 GLN 50 far 0 95 0 - 5.6-5.8 HG2 GLN 27 - HD2 LYS 58 far 0 73 0 - 7.7-8.0 HB2 TYR 39 - HB2 GLN 50 far 0 99 0 - 8.7-9.5 HG2 GLN 27 - HD3 LYS 31 far 0 79 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 1410 from cnoeabs.peaks (7.70, 1.63, 28.67 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HB2 GLN 50 OK 100 100 100 100 3.5-3.7 4.6=100 H VAL 69 - HG13 ILE 67 far 0 78 0 - 6.4-6.6 H TYR 39 - HB2 GLN 50 far 0 96 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (4.23, 1.03, 28.67 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 47 + HB3 GLN 50 OK 100 100 100 100 2.5-2.8 1342=100, 1401/1.8=92...(9) HA ALA 24 - HB3 GLN 50 far 0 85 0 - 7.9-8.2 HA SER 38 - HB3 GLN 50 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (8.05, 1.03, 28.67 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.2-2.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (3.70, 1.03, 28.67 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HB3 GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 SER 38 - HB3 GLN 50 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (1.63, 1.03, 28.67 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 50 + HB3 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB3 GLN 50 far 0 100 0 - 9.5-10.1 HB2 LEU 55 - HB3 GLN 50 far 0 91 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1415 from cnoeabs.peaks (1.03, 1.03, 28.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 50 + HB3 GLN 50 OK 100 100 - 100 Peak 1416 from cnoeabs.peaks (2.39, 1.03, 28.67 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HB3 GLN 50 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 PHE 41 - HB3 GLN 50 far 0 100 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (2.04, 1.03, 28.67 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 50 + HB3 GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 49 + HB3 GLN 50 OK 77 95 100 81 4.4-4.6 6593/6591=76, ~1399=21 HB2 TYR 39 - HB3 GLN 50 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (7.70, 1.03, 28.67 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HB3 GLN 50 OK 100 100 100 100 2.9-3.1 4.6=100 H TYR 39 - HB3 GLN 50 far 0 96 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1421 from cnoeabs.peaks (8.05, 2.39, 34.36 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.5-2.8 6592=100, 1430/1.8=67...(11) Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (3.70, 2.39, 34.36 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.8-3.0 1393=100, 1394/1.8=79...(9) HB3 SER 38 - HG2 GLN 50 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 1423 from cnoeabs.peaks (1.63, 2.39, 34.36 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 50 + HG2 GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 ARG 44 - HG2 GLN 50 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1424 from cnoeabs.peaks (1.03, 2.39, 34.36 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.3-2.5 3.0=100 QG2 THR 37 - HG2 GLN 50 far 0 71 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1425 from cnoeabs.peaks (2.39, 2.39, 34.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 50 + HG2 GLN 50 OK 100 100 - 100 Peak 1426 from cnoeabs.peaks (2.04, 2.39, 34.36 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 50 + HG2 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 49 - HG2 GLN 50 far 0 95 0 - 3.5-3.8 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (6.37, 2.39, 34.36 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 50 + HG2 GLN 50 OK 100 100 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1428 from cnoeabs.peaks (7.35, 2.39, 34.36 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HG2 GLN 50 OK 100 100 100 100 2.2-2.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1429 from cnoeabs.peaks (7.70, 2.39, 34.36 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 51 + HG2 GLN 50 OK 100 100 100 100 4.7-4.8 6617/6592=93...(7) Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (8.05, 2.04, 34.36 ppm; 3.96 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 50 + HG3 GLN 50 OK 100 100 100 100 3.7-3.9 6592/1.8=91, 3.0/1394=67...(11) Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (3.70, 2.04, 34.36 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.3-2.5 1394=100, 1393/1.8=72...(11) HB3 SER 38 - HG3 GLN 50 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1432 from cnoeabs.peaks (1.63, 2.04, 34.36 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 50 + HG3 GLN 50 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (1.03, 2.04, 34.36 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 50 + HG3 GLN 50 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 THR 37 - HG3 GLN 50 far 0 71 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1434 from cnoeabs.peaks (2.39, 2.04, 34.36 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 50 + HG3 GLN 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 41 - HG3 GLN 50 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1435 from cnoeabs.peaks (2.04, 2.04, 34.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 50 + HG3 GLN 50 OK 100 100 - 100 Peak 1436 from cnoeabs.peaks (6.37, 2.04, 34.36 ppm; 4.23 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 50 + HG3 GLN 50 OK 100 100 100 100 4.0-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (7.35, 2.04, 34.36 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 50 + HG3 GLN 50 OK 100 100 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (7.70, 2.04, 34.36 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HG3 GLN 50 OK 100 100 100 100 5.1-5.2 3.6/1394=88, 6619/3.0=88...(7) H TYR 39 - HG3 GLN 50 far 0 96 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (7.70, 3.47, 57.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HA LEU 51 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 51 - HA GLN 49 far 0 72 0 - 4.0-4.2 H TYR 39 - HA LEU 51 far 0 96 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1440 from cnoeabs.peaks (3.47, 3.47, 57.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 51 + HA LEU 51 OK 100 100 - 100 HA GLN 49 + HA GLN 49 OK 66 66 - 100 Peak 1441 from cnoeabs.peaks (1.10, 3.47, 57.31 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.4-2.5 3.0=100 HG LEU 51 + HA LEU 51 OK 99 100 100 100 3.2-3.4 2.1/1483=76, 2.1/1444=56...(19) HB2 LEU 51 - HA GLN 49 far 0 72 0 - 6.0-6.5 HG LEU 51 - HA GLN 49 far 0 71 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 1442 from cnoeabs.peaks (1.48, 3.47, 57.31 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 51 + HA LEU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 51 - HA GLN 49 far 0 72 0 - 4.9-5.2 QB ALA 45 - HA GLN 49 far 0 65 0 - 8.3-8.6 QB ALA 45 - HA LEU 51 far 0 96 0 - 8.4-8.9 HB2 LEU 36 - HA LEU 51 far 0 84 0 - 9.4-10.0 HB ILE 77 - HA GLN 49 far 0 57 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1443 from cnoeabs.peaks (1.11, 3.47, 57.31 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 51 + HA LEU 51 OK 100 100 100 100 3.2-3.4 2.1/1483=76, 2.1/1444=56...(19) HB2 LEU 51 + HA LEU 51 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 LEU 51 - HA GLN 49 far 0 71 0 - 6.0-6.5 HG LEU 51 - HA GLN 49 far 0 72 0 - 6.7-7.0 QD1 LEU 36 - HA LEU 51 far 0 59 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 1444 from cnoeabs.peaks (0.48, 3.47, 57.31 ppm; 3.86 A increased from 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 51 + HA LEU 51 OK 100 100 100 100 3.8-3.9 3.9=94, 2.1/1483=88...(18) HB2 LYS 52 - HA GLN 49 far 0 72 0 - 4.0-4.9 HB2 LYS 52 - HA LEU 51 far 0 100 0 - 6.4-6.6 QD2 LEU 51 - HA GLN 49 far 0 72 0 - 6.4-6.6 QG2 VAL 14 - HA LEU 51 far 0 85 0 - 9.3-9.8 Violated in 1 structures by 0.00 A. Peak 1445 from cnoeabs.peaks (0.86, 3.47, 57.31 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 51 + HA LEU 51 OK 100 100 100 100 1.9-2.2 1483=100, 2.1/1444=45...(25) QG2 VAL 25 - HA LEU 51 far 0 99 0 - 4.3-4.5 QD1 LEU 12 - HA LEU 51 far 0 99 0 - 6.1-6.6 QD1 LEU 51 - HA GLN 49 far 0 72 0 - 6.9-7.1 QG1 VAL 69 - HA LEU 51 far 0 68 0 - 7.8-8.3 QG2 VAL 25 - HA GLN 49 far 0 69 0 - 8.8-9.0 QD1 LEU 12 - HA GLN 49 far 0 69 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (8.09, 3.47, 57.31 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 52 + HA LEU 51 OK 100 100 100 100 3.5-3.6 3.6=100 H LYS 52 + HA GLN 49 OK 70 72 100 97 3.3-3.7 6634=48, 6646/1516=44...(9) Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (7.64, 3.47, 57.31 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 54 + HA LEU 51 OK 100 100 100 100 3.4-3.6 6677=100, 6686/1631=57...(9) H GLU 54 - HA GLN 49 far 0 72 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 1448 from cnoeabs.peaks (1.96, 3.47, 57.31 ppm; 4.75 A increased from 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 54 + HA LEU 51 OK 100 100 100 100 3.4-4.6 1.8/1631=95...(9) HB VAL 69 - HA LEU 51 far 0 96 0 - 7.6-8.0 HB3 LEU 70 - HA LEU 51 far 0 99 0 - 8.5-9.0 HB3 LEU 70 - HA GLN 49 far 0 70 0 - 8.5-9.1 HB2 GLU 54 - HA GLN 49 far 0 72 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1449 from cnoeabs.peaks (2.14, 3.47, 57.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 54 + HA LEU 51 OK 100 100 100 100 2.0-2.9 1631=100, 6686/6677=74...(11) HB3 GLU 54 - HA GLN 49 far 0 72 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (7.70, 1.10, 40.21 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.5-2.7 4.0=100 H TYR 39 - HB2 LEU 51 far 0 96 0 - 9.3-9.9 H VAL 69 - HB2 LEU 51 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1451 from cnoeabs.peaks (3.47, 1.10, 40.21 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLN 49 - HB2 LEU 51 far 0 97 0 - 6.0-6.5 HA ARG 66 - HB2 LEU 51 far 0 98 0 - 8.5-8.8 HB2 SER 38 - HB2 LEU 51 far 0 93 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1452 from cnoeabs.peaks (1.10, 1.10, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Peak 1453 from cnoeabs.peaks (1.48, 1.10, 40.21 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 51 + HB2 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 45 - HB2 LEU 51 far 0 96 0 - 8.1-8.5 HB ILE 77 - HB2 LEU 51 far 0 88 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.11, 1.10, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 51 + HB2 LEU 51 OK 100 100 - 100 Reference assignment not found: HG LEU 51 - HB2 LEU 51 Peak 1455 from cnoeabs.peaks (0.48, 1.10, 40.21 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.2-2.4 3.1=100 HB2 LYS 52 - HB2 LEU 51 far 0 100 0 - 7.1-7.3 QG2 VAL 14 - HB2 LEU 51 far 0 85 0 - 7.6-8.1 HG12 ILE 77 - HB2 LEU 51 far 0 88 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (0.86, 1.10, 40.21 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 51 + HB2 LEU 51 OK 100 100 100 100 2.4-2.5 3.1=100 QG2 VAL 25 - HB2 LEU 51 far 0 99 0 - 3.8-4.0 QD1 LEU 12 - HB2 LEU 51 far 0 99 0 - 4.7-5.0 QG1 VAL 69 - HB2 LEU 51 far 0 68 0 - 7.5-7.9 QG2 VAL 102 - HB2 LEU 51 far 0 94 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1457 from cnoeabs.peaks (8.09, 1.10, 40.21 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB2 LEU 51 OK 100 100 100 100 3.8-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (7.70, 1.48, 40.21 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.3-2.5 4.0=100 H VAL 69 - HB3 LEU 51 far 0 98 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (3.47, 1.48, 40.21 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HB3 LEU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 49 - HB3 LEU 51 far 0 97 0 - 4.9-5.2 HA ARG 66 - HB3 LEU 51 far 0 98 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 1460 from cnoeabs.peaks (1.10, 1.48, 40.21 ppm; 3.25 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-2.4 3.0=100 HG3 ARG 66 - HB3 LEU 51 far 0 81 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1461 from cnoeabs.peaks (1.48, 1.48, 40.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 51 + HB3 LEU 51 OK 100 100 - 100 Peak 1462 from cnoeabs.peaks (1.11, 1.48, 40.21 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 66 - HB3 LEU 51 far 0 91 0 - 9.8-10.5 QD1 LEU 36 - HB3 LEU 51 far 0 59 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (0.48, 1.48, 40.21 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + HB3 LEU 51 OK 100 100 100 100 2.3-2.5 3.1=100 HB2 LYS 52 - HB3 LEU 51 far 0 100 0 - 5.6-6.0 HG12 ILE 77 - HB3 LEU 51 far 0 88 0 - 8.1-8.8 QG2 VAL 14 - HB3 LEU 51 far 0 85 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1464 from cnoeabs.peaks (0.86, 1.48, 40.21 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 51 + HB3 LEU 51 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 VAL 25 - HB3 LEU 51 far 0 99 0 - 4.7-4.9 QD1 LEU 12 - HB3 LEU 51 far 0 99 0 - 5.2-5.5 QG1 VAL 69 - HB3 LEU 51 far 0 68 0 - 7.4-7.9 QG2 VAL 102 - HB3 LEU 51 far 0 94 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (8.09, 1.48, 40.21 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB3 LEU 51 OK 100 100 100 100 2.3-2.8 6640=100, 6631/4.0=59...(10) Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (7.70, 1.11, 26.59 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 51 + HG LEU 51 OK 100 100 100 100 4.4-4.5 6628/3.0=84, 4.8=83...(13) H VAL 69 - HG LEU 51 far 0 98 0 - 6.9-7.3 Violated in 1 structures by 0.00 A. Peak 1467 from cnoeabs.peaks (3.47, 1.11, 26.59 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 51 + HG LEU 51 OK 100 100 100 100 3.2-3.4 1483/2.1=94, 4.3=93...(19) HA ARG 66 - HG LEU 51 far 0 98 0 - 5.5-5.9 HA GLN 49 - HG LEU 51 far 0 97 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 1468 from cnoeabs.peaks (1.10, 1.11, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG LEU 51 + HG LEU 51 OK 100 100 - 100 Reference assignment not found: HB2 LEU 51 - HG LEU 51 Peak 1469 from cnoeabs.peaks (1.48, 1.11, 26.59 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 51 + HG LEU 51 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 LEU 36 - HG LEU 51 far 0 84 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1470 from cnoeabs.peaks (1.11, 1.11, 26.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 51 + HG LEU 51 OK 100 100 - 100 Peak 1471 from cnoeabs.peaks (0.48, 1.11, 26.59 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 52 - HG LEU 51 far 0 100 0 - 5.3-6.3 QG2 VAL 14 - HG LEU 51 far 0 85 0 - 8.6-9.1 HG12 ILE 77 - HG LEU 51 far 0 88 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (0.86, 1.11, 26.59 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 51 + HG LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 25 - HG LEU 51 far 0 99 0 - 3.5-3.8 QD1 LEU 12 - HG LEU 51 far 0 99 0 - 4.7-5.0 QG1 VAL 69 - HG LEU 51 far 0 68 0 - 5.6-6.1 QG2 VAL 102 - HG LEU 51 far 0 94 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (8.09, 1.11, 26.59 ppm; 5.76 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HG LEU 51 OK 100 100 100 100 3.2-3.9 6640/3.0=99, 6643/2.1=97...(8) Violated in 0 structures by 0.00 A. Peak 1474 from cnoeabs.peaks (7.70, 0.48, 25.53 ppm; 4.29 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 51 + QD2 LEU 51 OK 100 100 100 100 4.2-4.3 6629=98, 6628/3.1=77...(17) H VAL 69 - QD2 LEU 51 far 0 98 0 - 5.6-6.0 H TYR 39 - QD2 LEU 51 far 0 96 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 1475 from cnoeabs.peaks (3.47, 0.48, 25.53 ppm; 4.01 A increased from 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 51 + QD2 LEU 51 OK 100 100 100 100 3.8-3.9 3.9=100 HA ARG 66 - QD2 LEU 51 far 0 98 0 - 5.4-5.8 HA GLN 49 - QD2 LEU 51 far 0 97 0 - 6.4-6.6 HB2 SER 38 - QD2 LEU 51 far 0 93 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1476 from cnoeabs.peaks (1.10, 0.48, 25.53 ppm; 2.78 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 51 + QD2 LEU 51 OK 99 100 100 99 2.2-2.4 3.1=70, 1.8/1477=62...(20) HG3 ARG 66 - QD2 LEU 51 far 0 81 0 - 7.9-8.5 HB VAL 14 - QD2 LEU 51 far 0 93 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1477 from cnoeabs.peaks (1.48, 0.48, 25.53 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.99: * HB3 LEU 51 + QD2 LEU 51 OK 99 100 100 99 2.3-2.5 3.1=78, 1.8/1476=34...(19) HB ILE 77 - QD2 LEU 51 far 0 88 0 - 6.8-7.3 HB2 LEU 36 - QD2 LEU 51 far 0 84 0 - 8.3-8.8 QB ALA 45 - QD2 LEU 51 far 0 96 0 - 8.4-8.8 HD2 LYS 13 - QD2 LEU 51 far 0 100 0 - 9.6-10.2 HD3 LYS 13 - QD2 LEU 51 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (1.11, 0.48, 25.53 ppm; 2.78 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 51 + QD2 LEU 51 OK 99 100 100 99 2.2-2.4 3.1=70, 1.8/1477=62...(20) HG3 LYS 13 - QD2 LEU 51 far 0 61 0 - 7.6-8.7 QD1 LEU 36 - QD2 LEU 51 far 0 59 0 - 7.7-8.1 HG3 ARG 66 - QD2 LEU 51 far 0 91 0 - 7.9-8.5 HG2 LYS 13 - QD2 LEU 51 far 0 61 0 - 8.1-8.6 HB VAL 14 - QD2 LEU 51 far 0 98 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (0.48, 0.48, 25.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 51 + QD2 LEU 51 OK 100 100 - 100 Peak 1480 from cnoeabs.peaks (0.86, 0.48, 25.53 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 51 + QD2 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 25 + QD2 LEU 51 OK 46 99 100 47 2.0-2.4 1487=24, 2.1/10911=20...(5) QD1 LEU 12 + QD2 LEU 51 OK 30 99 55 56 2.4-2.7 1487=18, 229/8495=16...(7) QG1 VAL 69 - QD2 LEU 51 far 0 68 0 - 4.3-4.8 QG2 VAL 102 - QD2 LEU 51 far 0 94 0 - 6.3-6.6 QG2 ILE 11 - QD2 LEU 51 far 0 100 0 - 7.4-7.7 QG2 VAL 103 - QD2 LEU 51 far 0 61 0 - 8.1-8.7 QG1 VAL 103 - QD2 LEU 51 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (8.09, 0.48, 25.53 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + QD2 LEU 51 OK 100 100 100 100 4.1-4.6 6640/1477=84...(8) Violated in 2 structures by 0.00 A. Peak 1482 from cnoeabs.peaks (7.70, 0.86, 23.70 ppm; 4.34 A increased from 3.86 A): 1 out of 10 assignments used, quality = 1.00: * H LEU 51 + QD1 LEU 51 OK 100 100 100 100 4.1-4.2 2.9/1483=86, 4.6=85...(15) H VAL 69 - QD1 LEU 12 far 0 90 0 - 5.6-6.0 H VAL 69 - QG2 VAL 25 far 0 78 0 - 5.8-6.2 H LEU 51 - QG2 VAL 25 far 0 83 0 - 6.0-6.1 H VAL 69 - QD1 LEU 51 far 0 98 0 - 6.4-6.8 H LEU 51 - QD1 LEU 12 far 0 94 0 - 6.8-7.1 H TYR 39 - QG2 VAL 25 far 0 75 0 - 7.7-8.1 H TYR 39 - QD1 LEU 51 far 0 96 0 - 7.8-8.1 H TYR 39 - QD1 LEU 12 far 0 87 0 - 9.1-9.4 HE3 TRP 16 - QD1 LEU 12 far 0 88 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1483 from cnoeabs.peaks (3.47, 0.86, 23.70 ppm; 3.02 A): 1 out of 13 assignments used, quality = 1.00: * HA LEU 51 + QD1 LEU 51 OK 100 100 100 100 1.9-2.2 1445=92, 1444/2.1=42...(25) HA LEU 51 - QG2 VAL 25 far 0 83 0 - 4.3-4.5 HA ARG 66 - QD1 LEU 51 far 0 98 0 - 5.1-5.5 HA ARG 66 - QG2 VAL 25 far 0 78 0 - 5.7-5.9 HA LEU 51 - QD1 LEU 12 far 0 94 0 - 6.1-6.6 HA ARG 66 - QD1 LEU 12 far 0 90 0 - 6.7-7.1 HA GLN 49 - QD1 LEU 51 far 0 97 0 - 6.9-7.1 HB2 SER 38 - QD1 LEU 51 far 0 93 0 - 7.3-7.5 HB2 SER 38 - QG2 VAL 25 far 0 72 0 - 7.7-8.2 HA GLN 49 - QG2 VAL 25 far 0 77 0 - 8.8-9.0 HA GLN 49 - QD1 LEU 12 far 0 88 0 - 9.1-9.5 HB2 SER 38 - QD1 LEU 12 far 0 83 0 - 9.6-9.9 HB3 TRP 80 - QD1 LEU 12 far 0 93 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1484 from cnoeabs.peaks (1.10, 0.86, 23.70 ppm; 2.70 A): 2 out of 15 assignments used, quality = 1.00: HG LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 * HB2 LEU 51 + QD1 LEU 51 OK 97 100 100 97 2.4-2.5 3.1=64, 3.0/1483=37...(16) HG LEU 51 - QG2 VAL 25 far 0 81 0 - 3.5-3.8 HB2 LEU 51 - QG2 VAL 25 far 0 83 0 - 3.8-4.0 HG LEU 51 - QD1 LEU 12 far 0 93 0 - 4.7-5.0 HB2 LEU 51 - QD1 LEU 12 far 0 94 0 - 4.7-5.0 HB VAL 14 - QD1 LEU 12 far 0 83 0 - 6.2-6.7 HG3 ARG 66 - QD1 LEU 51 far 0 81 0 - 7.7-8.2 HB VAL 14 - QG2 VAL 25 far 0 72 0 - 8.1-8.4 QG2 THR 8 - QG2 VAL 25 far 0 71 0 - 8.5-8.8 HG3 ARG 66 - QG2 VAL 25 far 0 60 0 - 8.7-9.0 QG2 THR 8 - QD1 LEU 51 far 0 92 0 - 9.0-9.4 HG3 ARG 66 - QD1 LEU 12 far 0 71 0 - 9.4-9.9 HB VAL 14 - QD1 LEU 51 far 0 93 0 - 9.9-10.4 QG2 THR 8 - QD1 LEU 12 far 0 82 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1485 from cnoeabs.peaks (1.48, 0.86, 23.70 ppm; 3.19 A increased from 2.84 A): 1 out of 20 assignments used, quality = 1.00: * HB3 LEU 51 + QD1 LEU 51 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 LEU 51 - QG2 VAL 25 far 0 83 0 - 4.7-4.9 HB3 LEU 51 - QD1 LEU 12 far 0 94 0 - 5.2-5.5 HB2 LEU 36 - QG2 VAL 25 far 0 63 0 - 5.9-6.2 HB2 LEU 36 - QD1 LEU 51 far 0 84 0 - 6.4-6.8 HB ILE 77 - QD1 LEU 12 far 0 78 0 - 6.9-7.5 HD2 LYS 13 - QD1 LEU 12 far 0 93 0 - 7.3-7.8 HD3 LYS 13 - QG2 VAL 25 far 0 82 0 - 7.4-8.0 HD2 LYS 13 - QG2 VAL 25 far 0 82 0 - 7.5-7.9 HD3 LYS 13 - QD1 LEU 12 far 0 93 0 - 7.7-8.0 HB2 LEU 36 - QD1 LEU 12 far 0 74 0 - 8.2-8.7 HG3 LYS 58 - QD1 LEU 51 far 0 94 0 - 8.3-8.7 QB ALA 45 - QD1 LEU 51 far 0 96 0 - 8.4-8.7 HB ILE 77 - QG2 VAL 25 far 0 67 0 - 9.2-9.5 HB ILE 77 - QD1 LEU 51 far 0 88 0 - 9.2-9.7 HG3 LYS 58 - QG2 VAL 25 far 0 73 0 - 9.3-10.0 QB ALA 45 - QG2 VAL 25 far 0 75 0 - 9.3-9.7 QB ALA 45 - QD1 LEU 12 far 0 87 0 - 9.6-9.9 HD3 LYS 13 - QD1 LEU 51 far 0 100 0 - 9.6-10.4 HD2 LYS 13 - QD1 LEU 51 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1486 from cnoeabs.peaks (1.11, 0.86, 23.70 ppm; 2.70 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 51 + QD1 LEU 51 OK 97 100 100 97 2.4-2.5 3.1=64, 3.0/1483=37...(16) HG LEU 51 - QG2 VAL 25 far 0 83 0 - 3.5-3.8 HB2 LEU 51 - QG2 VAL 25 far 0 81 0 - 3.8-4.0 HG LEU 51 - QD1 LEU 12 far 0 94 0 - 4.7-5.0 HB2 LEU 51 - QD1 LEU 12 far 0 93 0 - 4.7-5.0 HG3 LYS 13 - QG2 VAL 25 far 0 44 0 - 5.2-6.2 HG2 LYS 13 - QG2 VAL 25 far 0 44 0 - 5.8-6.2 HG3 LYS 13 - QD1 LEU 12 far 0 53 0 - 5.8-6.5 HG2 LYS 13 - QD1 LEU 12 far 0 53 0 - 5.8-6.2 QD1 LEU 36 - QD1 LEU 51 far 0 59 0 - 5.9-6.2 QD1 LEU 36 - QG2 VAL 25 far 0 43 0 - 6.0-6.3 HB VAL 14 - QD1 LEU 12 far 0 90 0 - 6.2-6.7 HG3 LYS 13 - QD1 LEU 51 far 0 61 0 - 7.4-8.4 HG3 ARG 66 - QD1 LEU 51 far 0 91 0 - 7.7-8.2 HB VAL 14 - QG2 VAL 25 far 0 78 0 - 8.1-8.4 QD1 LEU 36 - QD1 LEU 12 far 0 51 0 - 8.1-8.5 HG2 LYS 13 - QD1 LEU 51 far 0 61 0 - 8.2-8.7 QG2 THR 8 - QG2 VAL 25 far 0 61 0 - 8.5-8.8 HG3 ARG 66 - QG2 VAL 25 far 0 70 0 - 8.7-9.0 QG2 THR 8 - QD1 LEU 51 far 0 82 0 - 9.0-9.4 HG3 ARG 66 - QD1 LEU 12 far 0 81 0 - 9.4-9.9 HB VAL 14 - QD1 LEU 51 far 0 98 0 - 9.9-10.4 QG2 THR 8 - QD1 LEU 12 far 0 72 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (0.48, 0.86, 23.70 ppm; 2.40 A): 3 out of 13 assignments used, quality = 1.00: * QD2 LEU 51 + QD1 LEU 51 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 + QG2 VAL 25 OK 40 83 100 48 2.0-2.4 1480=26, 10911/2.1=20...(5) QD2 LEU 51 + QD1 LEU 12 OK 30 94 55 58 2.4-2.7 8495/8492=22, 1480=17...(7) QG2 VAL 14 - QD1 LEU 12 far 0 75 0 - 3.5-4.0 QG2 VAL 14 - QG2 VAL 25 far 0 64 0 - 5.3-5.6 HB2 LYS 52 - QD1 LEU 51 far 0 100 0 - 6.0-6.7 HG12 ILE 77 - QD1 LEU 12 far 0 78 0 - 6.2-6.6 QG2 VAL 14 - QD1 LEU 51 far 0 85 0 - 6.7-7.1 HB2 LYS 52 - QG2 VAL 25 far 0 82 0 - 8.0-8.8 HG12 ILE 77 - QG2 VAL 25 far 0 67 0 - 8.1-8.5 HG12 ILE 77 - QD1 LEU 51 far 0 88 0 - 8.3-8.8 HB2 LYS 52 - QD1 LEU 12 far 0 93 0 - 8.7-9.9 QD2 LEU 15 - QD1 LEU 12 far 0 57 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 1488 from cnoeabs.peaks (0.86, 0.86, 23.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QD1 LEU 51 + QD1 LEU 51 OK 100 100 - 100 QD1 LEU 12 + QD1 LEU 12 OK 91 91 - 100 QG2 VAL 25 + QG2 VAL 25 OK 80 80 - 100 Peak 1489 from cnoeabs.peaks (8.09, 0.86, 23.70 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 52 + QD1 LEU 51 OK 100 100 100 100 4.0-4.4 6643=100, 3.6/1483=88...(9) H LYS 52 - QG2 VAL 25 far 0 83 0 - 6.2-6.6 H LYS 52 - QD1 LEU 12 far 0 94 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (8.09, 3.15, 60.30 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HA LYS 52 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (3.15, 3.15, 60.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 52 + HA LYS 52 OK 100 100 - 100 Peak 1492 from cnoeabs.peaks (0.47, 3.15, 60.30 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HA LYS 52 OK 100 100 100 100 2.4-2.8 3.0=100 QD2 LEU 51 - HA LYS 52 far 0 100 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (1.40, 3.15, 60.30 ppm; 4.06 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 52 + HA LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 70 + HA LYS 52 OK 73 73 100 100 3.7-4.0 2.1/8464=86, 2.1/9412=73...(13) HD3 LYS 58 - HA LYS 52 far 0 70 0 - 7.5-8.4 QB ALA 47 - HA LYS 52 far 0 73 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1494 from cnoeabs.peaks (0.79, 3.15, 60.30 ppm; 3.75 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HA LYS 52 OK 100 100 100 100 2.4-3.7 3.8=100 HB3 LEU 55 - HA LYS 52 far 0 87 0 - 4.5-5.7 QG2 VAL 69 - HA LYS 52 far 0 97 0 - 5.0-5.4 QD1 ILE 67 - HA LYS 52 far 0 99 0 - 5.8-6.4 QD1 ILE 23 - HA LYS 52 far 0 59 0 - 6.8-7.3 QD2 LEU 36 - HA LYS 52 far 0 100 0 - 7.1-8.1 QG2 ILE 23 - HA LYS 52 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1495 from cnoeabs.peaks (0.94, 3.15, 60.30 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HA LYS 52 OK 100 100 100 100 2.5-3.8 3.8=100 QG1 VAL 25 - HA LYS 52 far 0 68 0 - 7.0-7.6 QG2 ILE 67 - HA LYS 52 far 0 57 0 - 7.8-8.2 QG2 THR 74 - HA LYS 52 far 0 90 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1497 from cnoeabs.peaks (1.16, 3.15, 60.30 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 52 + HA LYS 52 OK 100 100 100 100 4.4-4.9 1562=98, 2.9/1503=86...(20) HG3 ARG 66 - HA LYS 52 far 0 84 0 - 6.5-7.0 QD1 LEU 36 - HA LYS 52 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1500 from cnoeabs.peaks (8.38, 3.15, 60.30 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HA LYS 52 OK 100 100 100 100 3.5-3.6 3.6=100 H TRP 48 - HA LYS 52 far 0 79 0 - 8.5-8.9 H ALA 73 - HA LYS 52 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1501 from cnoeabs.peaks (8.44, 3.15, 60.30 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.96: * H LEU 55 + HA LYS 52 OK 96 100 100 96 3.4-3.9 6693=75, 6715/6711=50...(7) H TRP 48 - HA LYS 52 far 0 79 0 - 8.5-8.9 H THR 74 - HA LYS 52 far 0 75 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1502 from cnoeabs.peaks (1.60, 3.15, 60.30 ppm; 5.50 A): 3 out of 7 assignments used, quality = 0.99: * HB2 LEU 55 + HA LYS 52 OK 98 100 100 98 2.8-4.0 6703/1501=81...(4) HB2 ARG 66 + HA LYS 52 OK 51 96 100 53 4.1-4.9 9705/9412=28...(3) HB2 LEU 70 + HA LYS 52 OK 40 100 40 100 5.5-6.1 3.1/8464=97, 3.1/9412=80...(12) HG13 ILE 67 - HA LYS 52 far 0 100 0 - 7.8-8.3 HB2 GLN 50 - HA LYS 52 far 0 91 0 - 7.8-8.0 HG LEU 36 - HA LYS 52 far 0 61 0 - 8.8-9.9 HD2 LYS 58 - HA LYS 52 far 0 95 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1503 from cnoeabs.peaks (0.77, 3.15, 60.30 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.87: HG2 LYS 52 + HA LYS 52 OK 87 87 100 100 2.4-3.7 3.8=100 ! HB3 LEU 55 - HA LYS 52 far 0 100 0 - 4.5-5.7 QG2 VAL 69 - HA LYS 52 far 0 99 0 - 5.0-5.4 QD1 ILE 67 - HA LYS 52 far 0 73 0 - 5.8-6.4 QD1 ILE 23 - HA LYS 52 far 0 96 0 - 6.8-7.3 QD2 LEU 36 - HA LYS 52 far 0 91 0 - 7.1-8.1 QG2 ILE 23 - HA LYS 52 far 0 70 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1504 from cnoeabs.peaks (3.46, 0.47, 31.50 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 49 + HB2 LYS 52 OK 100 100 100 100 4.0-4.9 1356/1.8=90, 9421/2.9=76...(9) HA LEU 51 - HB2 LYS 52 far 0 97 0 - 6.4-6.6 HA ARG 66 - HB2 LYS 52 far 0 100 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 1505 from cnoeabs.peaks (8.09, 0.47, 31.50 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB2 LYS 52 OK 100 100 100 100 3.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1506 from cnoeabs.peaks (3.15, 0.47, 31.50 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 ASP 46 - HB2 LYS 52 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (0.47, 0.47, 31.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 52 + HB2 LYS 52 OK 100 100 - 100 Peak 1508 from cnoeabs.peaks (1.40, 0.47, 31.50 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 70 - HB2 LYS 52 far 0 73 0 - 4.6-6.3 QB ALA 47 - HB2 LYS 52 far 0 73 0 - 9.0-9.5 HD3 LYS 58 - HB2 LYS 52 far 0 70 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (0.79, 0.47, 31.50 ppm; 4.93 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 52 + HB2 LYS 52 OK 100 100 100 100 3.0-3.0 2.9=100 QD1 ILE 67 - HB2 LYS 52 far 0 99 0 - 5.3-6.7 HB3 LEU 55 - HB2 LYS 52 far 0 87 0 - 6.2-7.9 QG2 VAL 69 - HB2 LYS 52 far 0 97 0 - 6.3-7.7 QD1 ILE 23 - HB2 LYS 52 far 0 59 0 - 7.8-8.5 QD2 LEU 36 - HB2 LYS 52 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (0.94, 0.47, 31.50 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.3-2.4 2.9=100 QG2 ILE 67 - HB2 LYS 52 far 0 57 0 - 7.5-8.9 QG1 VAL 25 - HB2 LYS 52 far 0 68 0 - 8.9-9.8 QG2 THR 74 - HB2 LYS 52 far 0 90 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (1.24, 0.47, 31.50 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 52 + HB2 LYS 52 OK 100 100 100 100 2.4-3.9 3.4=100 HG12 ILE 67 - HB2 LYS 52 far 0 100 0 - 8.7-10.4 HB ILE 61 - HB2 LYS 52 far 0 79 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (1.16, 0.47, 31.50 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HB2 LYS 52 OK 100 100 100 100 3.0-3.8 3.4=100 HG3 ARG 66 - HB2 LYS 52 far 0 84 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 1515 from cnoeabs.peaks (8.38, 0.47, 31.50 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 53 + HB2 LYS 52 OK 100 100 100 100 2.6-4.0 4.7=100 H TRP 48 - HB2 LYS 52 far 0 79 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 1516 from cnoeabs.peaks (3.46, 1.40, 31.50 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 49 + HB3 LYS 52 OK 100 100 100 100 2.5-4.4 1356=100, 1504/1.8=68...(11) HA LEU 51 - HB3 LYS 52 far 0 97 0 - 5.5-5.9 HA ARG 66 - HB3 LYS 52 far 0 100 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (8.09, 1.40, 31.50 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.1-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (3.15, 1.40, 31.50 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ASP 46 - HB3 LYS 52 far 0 97 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (0.47, 1.40, 31.50 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 51 - HB3 LYS 52 far 0 100 0 - 4.8-6.3 Violated in 0 structures by 0.00 A. Peak 1520 from cnoeabs.peaks (1.40, 1.40, 31.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 52 + HB3 LYS 52 OK 100 100 - 100 Peak 1521 from cnoeabs.peaks (0.79, 1.40, 31.50 ppm; 5.63 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.5-2.6 2.9=100 QD1 ILE 67 - HB3 LYS 52 far 10 99 10 - 5.6-7.7 QG2 VAL 69 - HB3 LYS 52 far 0 97 0 - 5.8-7.7 QD1 ILE 23 - HB3 LYS 52 far 0 59 0 - 6.4-7.5 HB3 LEU 55 - HB3 LYS 52 far 0 87 0 - 6.8-8.5 QD2 LEU 36 - HB3 LYS 52 far 0 100 0 - 9.0-10.2 QG2 ILE 23 - HB3 LYS 52 far 0 99 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (0.94, 1.40, 31.50 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HB3 LYS 52 OK 100 100 100 100 3.0-3.0 2.9=100 QG2 ILE 67 - HB3 LYS 52 far 0 57 0 - 7.3-9.6 QG2 THR 74 - HB3 LYS 52 far 0 90 0 - 8.2-9.6 QG1 VAL 25 - HB3 LYS 52 far 0 68 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (1.24, 1.40, 31.50 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.2-3.6 3.4=100 HG12 ILE 67 - HB3 LYS 52 far 0 100 0 - 9.0-11.5 HG13 ILE 23 - HB3 LYS 52 far 0 96 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1524 from cnoeabs.peaks (1.16, 1.40, 31.50 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HB3 LYS 52 OK 100 100 100 100 2.2-3.3 3.4=100 HG3 ARG 66 - HB3 LYS 52 far 0 84 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (8.38, 1.40, 31.50 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HB3 LYS 52 OK 100 100 100 100 2.3-4.0 6663=100, 6662/1.8=86...(9) H TRP 48 - HB3 LYS 52 far 0 79 0 - 7.1-7.9 H ALA 73 - HB3 LYS 52 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1528 from cnoeabs.peaks (8.09, 0.79, 23.91 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HG2 LYS 52 OK 100 100 100 100 1.9-3.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (3.15, 0.79, 23.91 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.4-3.7 3.8=100 HB3 ASP 46 - HG2 LYS 52 far 0 97 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (0.47, 0.79, 23.91 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 3.0-3.0 2.9=100 QD2 LEU 51 - HG2 LYS 52 far 0 100 0 - 4.6-6.0 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (1.40, 0.79, 23.91 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.5-2.6 2.9=100 HG LEU 70 - HG2 LYS 52 poor 15 73 20 - 3.8-6.4 QB ALA 47 - HG2 LYS 52 far 0 73 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 1532 from cnoeabs.peaks (0.79, 0.79, 23.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 52 + HG2 LYS 52 OK 100 100 - 100 Peak 1533 from cnoeabs.peaks (0.94, 0.79, 23.91 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 67 - HG2 LYS 52 far 0 57 0 - 7.0-9.7 QG2 THR 74 - HG2 LYS 52 far 0 90 0 - 7.6-9.6 QG1 VAL 25 - HG2 LYS 52 far 0 68 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (1.24, 0.79, 23.91 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.3-3.0 2.9=100 HG12 ILE 67 - HG2 LYS 52 far 0 100 0 - 8.9-11.8 HG13 ILE 23 - HG2 LYS 52 far 0 96 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (1.16, 0.79, 23.91 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.2-2.5 2.9=100 HG3 ARG 66 - HG2 LYS 52 far 0 84 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 1536 from cnoeabs.peaks (2.94, 0.79, 23.91 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 52 + HG2 LYS 52 OK 100 100 100 100 3.3-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (2.80, 0.79, 23.91 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HG2 LYS 52 OK 100 100 100 100 2.8-3.8 3.8=100 HB2 TRP 48 - HG2 LYS 52 far 0 92 0 - 5.5-6.7 HD2 ARG 66 - HG2 LYS 52 far 0 99 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (8.38, 0.79, 23.91 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HG2 LYS 52 OK 100 100 100 100 2.2-4.8 4.8=100 H TRP 48 - HG2 LYS 52 far 0 79 0 - 6.3-7.5 H ALA 73 - HG2 LYS 52 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (8.09, 0.94, 23.91 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HG3 LYS 52 OK 100 100 100 100 3.3-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 1540 from cnoeabs.peaks (3.15, 0.94, 23.91 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.5-3.8 3.8=100 HB3 ASP 46 - HG3 LYS 52 far 0 97 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (0.47, 0.94, 23.91 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.3-2.4 2.9=100 QD2 LEU 51 - HG3 LYS 52 far 0 100 0 - 5.2-7.1 Violated in 0 structures by 0.00 A. Peak 1542 from cnoeabs.peaks (1.40, 0.94, 23.91 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 3.0-3.0 2.9=100 HG LEU 70 - HG3 LYS 52 far 11 73 15 - 3.9-6.9 QB ALA 47 - HG3 LYS 52 far 0 73 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (0.79, 0.94, 23.91 ppm; 3.20 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 ILE 67 - HG3 LYS 52 far 0 99 0 - 4.7-7.7 QG2 VAL 69 - HG3 LYS 52 far 0 97 0 - 5.9-8.1 QD1 ILE 23 - HG3 LYS 52 far 0 59 0 - 7.2-8.3 HB3 LEU 55 - HG3 LYS 52 far 0 87 0 - 7.2-8.1 QD2 LEU 36 - HG3 LYS 52 far 0 100 0 - 9.6-10.4 QG2 ILE 23 - HG3 LYS 52 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1544 from cnoeabs.peaks (0.94, 0.94, 23.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 52 + HG3 LYS 52 OK 100 100 - 100 Peak 1545 from cnoeabs.peaks (1.24, 0.94, 23.91 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.5-2.9 2.9=100 HG12 ILE 67 - HG3 LYS 52 far 0 100 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (1.16, 0.94, 23.91 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.7-3.0 2.9=100 HG3 ARG 66 - HG3 LYS 52 far 0 84 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 1547 from cnoeabs.peaks (2.94, 0.94, 23.91 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.5-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 1548 from cnoeabs.peaks (2.80, 0.94, 23.91 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HG3 LYS 52 OK 100 100 100 100 2.2-3.1 3.8=100 HD2 ARG 66 - HG3 LYS 52 far 0 99 0 - 6.7-9.0 HB2 TRP 48 - HG3 LYS 52 far 0 92 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (8.38, 0.94, 23.91 ppm; 4.86 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HG3 LYS 52 OK 100 100 100 100 2.4-4.9 4.8=100 H TRP 48 - HG3 LYS 52 far 0 79 0 - 8.0-9.2 H ALA 73 - HG3 LYS 52 far 0 100 0 - 8.7-11.9 Violated in 3 structures by 0.00 A. Peak 1550 from cnoeabs.peaks (8.09, 1.24, 30.05 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HD2 LYS 52 OK 100 100 100 100 4.0-4.6 6649=100, 6650/1.8=85...(15) Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (3.15, 1.24, 30.05 ppm; 5.61 A increased from 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HD2 LYS 52 OK 100 100 100 100 4.4-5.5 5.1=100 HB3 ASP 46 - HD2 LYS 52 far 0 97 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (0.47, 1.24, 30.05 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.4-3.9 3.4=100 QD2 LEU 51 - HD2 LYS 52 far 0 100 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (1.40, 1.24, 30.05 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.2-3.6 3.4=100 HG LEU 70 - HD2 LYS 52 far 0 73 0 - 6.7-7.5 QB ALA 47 - HD2 LYS 52 far 0 73 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (0.79, 1.24, 30.05 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.3-3.0 2.9=100 QD1 ILE 67 - HD2 LYS 52 far 0 99 0 - 6.4-7.9 QD1 ILE 23 - HD2 LYS 52 far 0 59 0 - 7.6-8.6 QG2 VAL 69 - HD2 LYS 52 far 0 97 0 - 8.3-8.9 HB3 LEU 55 - HD2 LYS 52 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (0.94, 1.24, 30.05 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.5-2.9 2.9=100 QG2 THR 74 - HD2 LYS 52 far 0 90 0 - 8.3-8.9 QG2 ILE 67 - HD2 LYS 52 far 0 57 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1556 from cnoeabs.peaks (1.24, 1.24, 30.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 52 + HD2 LYS 52 OK 100 100 - 100 Peak 1557 from cnoeabs.peaks (1.16, 1.24, 30.05 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 66 - HD2 LYS 52 far 0 84 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (2.94, 1.24, 30.05 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (2.80, 1.24, 30.05 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HD2 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TRP 48 - HD2 LYS 52 far 0 92 0 - 6.0-7.8 HD2 ARG 66 - HD2 LYS 52 far 0 99 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.38, 1.24, 30.05 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 53 + HD2 LYS 52 OK 100 100 100 100 4.4-4.7 6662/3.4=75, 6663/3.4=71...(8) H TRP 48 - HD2 LYS 52 far 0 79 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 1561 from cnoeabs.peaks (8.09, 1.16, 30.05 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 52 + HD3 LYS 52 OK 100 100 100 100 3.5-4.5 6650=100, 6649/1.8=88...(14) Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (3.15, 1.16, 30.05 ppm; 4.94 A increased from 4.39 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 52 + HD3 LYS 52 OK 100 100 100 100 4.4-4.9 1497=100, 1503/2.9=87...(20) HB3 ASP 46 - HD3 LYS 52 far 0 97 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (0.47, 1.16, 30.05 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 3.0-3.8 3.4=100 QD2 LEU 51 - HD3 LYS 52 far 0 100 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 1564 from cnoeabs.peaks (1.40, 1.16, 30.05 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.2-3.3 3.4=100 HG LEU 70 - HD3 LYS 52 far 0 73 0 - 5.7-6.3 QB ALA 47 - HD3 LYS 52 far 0 73 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 1565 from cnoeabs.peaks (0.79, 1.16, 30.05 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.2-2.5 2.9=100 QD1 ILE 67 - HD3 LYS 52 far 0 99 0 - 6.1-6.9 QD1 ILE 23 - HD3 LYS 52 far 0 59 0 - 6.8-7.7 QG2 VAL 69 - HD3 LYS 52 far 0 97 0 - 7.4-8.0 HB3 LEU 55 - HD3 LYS 52 far 0 87 0 - 9.0-10.1 QG2 ILE 23 - HD3 LYS 52 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (0.94, 1.16, 30.05 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.7-3.0 2.9=100 QG2 THR 74 - HD3 LYS 52 far 0 90 0 - 7.0-7.8 QG2 ILE 67 - HD3 LYS 52 far 0 57 0 - 7.6-8.4 QG1 VAL 25 - HD3 LYS 52 far 0 68 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (1.24, 1.16, 30.05 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 67 - HD3 LYS 52 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1568 from cnoeabs.peaks (1.16, 1.16, 30.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 52 + HD3 LYS 52 OK 100 100 - 100 Peak 1569 from cnoeabs.peaks (2.94, 1.16, 30.05 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (2.80, 1.16, 30.05 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HD3 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TRP 48 - HD3 LYS 52 far 0 92 0 - 4.7-6.3 HD2 ARG 66 - HD3 LYS 52 far 0 99 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 1571 from cnoeabs.peaks (8.38, 1.16, 30.05 ppm; 5.56 A increased from 4.68 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HD3 LYS 52 OK 100 100 100 100 4.7-5.7 1560/1.8=94, 6667=93...(10) H TRP 48 - HD3 LYS 52 far 0 79 0 - 6.5-7.4 H ALA 73 - HD3 LYS 52 far 0 100 0 - 9.4-9.9 Violated in 3 structures by 0.01 A. Peak 1574 from cnoeabs.peaks (0.47, 2.94, 41.80 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.9-4.7 4.7=100 QD2 LEU 51 - HE2 LYS 52 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1575 from cnoeabs.peaks (1.40, 2.94, 41.80 ppm; 3.50 A increased from 2.95 A): 4 out of 9 assignments used, quality = 0.98: HG2 LYS 31 + HE2 LYS 31 OK 78 78 100 100 2.0-3.5 3.9=72, 3.0/903=59...(31) HG2 LYS 31 + HE3 LYS 31 OK 66 78 85 100 2.0-4.0 3.9=72, ~914=34, ~903=34...(32) HG3 LYS 31 + HE2 LYS 31 OK 53 82 65 100 2.0-4.0 3.9=72, 3.0/903=59...(28) HG3 LYS 31 + HE3 LYS 31 OK 41 82 50 100 3.1-4.0 3.9=72, ~914=34, ~903=34...(29) ! HB3 LYS 52 - HE2 LYS 52 poor 20 100 20 98 3.1-4.8 4.7=40, ~1588=34...(14) HG LEU 70 - HE2 LYS 52 far 0 73 0 - 6.0-7.6 QB ALA 3 - HE3 LYS 31 far 0 97 0 - 8.4-23.9 QB ALA 47 - HE2 LYS 52 far 0 73 0 - 9.3-10.3 QB ALA 3 - HE2 LYS 31 far 0 97 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 1576 from cnoeabs.peaks (0.79, 2.94, 41.80 ppm; 4.39 A increased from 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 3.3-4.2 3.8=100 QD1 ILE 67 - HE2 LYS 52 far 0 99 0 - 4.9-6.5 QG2 VAL 69 - HE2 LYS 52 far 0 97 0 - 7.5-9.0 QG2 ILE 28 - HE3 LYS 31 far 0 96 0 - 8.1-10.5 QG2 ILE 28 - HE2 LYS 31 far 0 96 0 - 8.3-10.5 QD1 ILE 23 - HE2 LYS 52 far 0 59 0 - 8.5-9.7 HB3 LEU 55 - HE2 LYS 52 far 0 87 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 1577 from cnoeabs.peaks (0.94, 2.94, 41.80 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.5-3.7 3.8=100 QG2 ILE 67 - HE2 LYS 52 far 0 57 0 - 6.4-8.5 QG2 THR 74 - HE2 LYS 52 far 0 90 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 1578 from cnoeabs.peaks (1.24, 2.94, 41.80 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HG12 ILE 67 - HE2 LYS 52 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (1.16, 2.94, 41.80 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 ARG 66 - HE2 LYS 52 far 0 84 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 1580 from cnoeabs.peaks (2.94, 2.94, 41.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 52 + HE2 LYS 52 OK 100 100 - 100 HE3 LYS 31 + HE3 LYS 31 OK 99 99 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 Peak 1581 from cnoeabs.peaks (2.80, 2.94, 41.80 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HE2 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 48 - HE2 LYS 52 far 0 92 0 - 6.6-8.5 HD2 ARG 66 - HE2 LYS 52 far 0 99 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 1584 from cnoeabs.peaks (3.15, 2.80, 41.80 ppm; 5.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 52 + HE3 LYS 52 OK 100 100 100 100 4.5-5.1 3.8/1588=89, 1494/3.8=81...(13) HB3 ASN 85 - HE3 LYS 84 far 0 67 0 - 7.5-9.7 HB3 ASP 46 - HE3 LYS 52 far 0 97 0 - 9.0-10.1 HB2 TRP 42 - HE3 LYS 84 far 0 93 0 - 9.4-12.6 HB3 TRP 42 - HE3 LYS 84 far 0 93 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1585 from cnoeabs.peaks (0.47, 2.80, 41.80 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.1-4.5 2.9/1588=87, 4.7=85...(10) QD2 LEU 51 - HE3 LYS 52 far 0 100 0 - 6.5-8.1 QD2 LEU 51 - HB2 PHE 10 far 0 92 0 - 7.2-7.8 Violated in 2 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (1.40, 2.80, 41.80 ppm; 3.58 A): 3 out of 10 assignments used, quality = 0.98: HD3 LYS 84 + HE3 LYS 84 OK 84 84 100 100 2.2-3.0 3.0=100 HG3 LYS 84 + HE3 LYS 84 OK 67 89 75 99 2.2-4.0 3.8=85, 3.0/3295=52...(15) * HB3 LYS 52 + HE3 LYS 52 OK 59 100 60 98 2.8-4.6 2.9/1588=63, 1.8/1585=48...(12) HG LEU 70 - HE3 LYS 52 far 0 73 0 - 5.4-6.9 HG13 ILE 11 - HB2 PHE 10 far 0 71 0 - 5.4-5.5 QB ALA 64 - HB2 PHE 10 far 0 81 0 - 7.5-7.9 HG LEU 70 - HB2 PHE 10 far 0 62 0 - 8.4-8.9 HB2 LYS 88 - HE3 LYS 84 far 0 99 0 - 8.6-12.7 HD3 LYS 58 - HB2 PHE 10 far 0 59 0 - 9.3-10.0 QB ALA 47 - HE3 LYS 52 far 0 73 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (0.79, 2.80, 41.80 ppm; 3.83 A increased from 3.23 A): 1 out of 12 assignments used, quality = 1.00: * HG2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.8-3.8 3.8=100 QD1 ILE 67 - HE3 LYS 52 far 0 99 0 - 4.2-6.0 QG2 VAL 69 - HB2 PHE 10 far 0 87 0 - 4.2-4.3 QD2 LEU 36 - HB2 PHE 10 far 0 92 0 - 4.9-5.2 QD1 ILE 11 - HB2 PHE 10 far 0 71 0 - 6.4-6.5 QG2 VAL 69 - HE3 LYS 52 far 0 97 0 - 7.1-8.4 QG2 ILE 28 - HB2 PHE 10 far 0 89 0 - 7.2-7.3 HB3 LEU 55 - HB2 PHE 10 far 0 75 0 - 7.8-8.4 QD1 ILE 23 - HE3 LYS 52 far 0 59 0 - 8.3-9.7 HB3 LEU 55 - HE3 LYS 52 far 0 87 0 - 8.4-9.7 QG2 ILE 90 - HE3 LYS 84 far 0 96 0 - 8.8-12.3 QD1 ILE 67 - HB2 PHE 10 far 0 91 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1588 from cnoeabs.peaks (0.94, 2.80, 41.80 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.89: * HG3 LYS 52 + HE3 LYS 52 OK 89 100 100 89 2.2-3.1 3.8=58, 2.9/1585=30...(8) QG1 VAL 25 - HB2 PHE 10 far 0 57 0 - 4.2-4.4 QG2 ILE 67 - HE3 LYS 52 far 0 57 0 - 5.9-8.3 HG13 ILE 28 - HB2 PHE 10 far 0 87 0 - 6.7-6.8 QG2 THR 74 - HE3 LYS 52 far 0 90 0 - 7.0-9.7 QG2 ILE 67 - HB2 PHE 10 far 0 48 0 - 9.2-9.6 QG1 VAL 76 - HE3 LYS 84 far 0 99 0 - 9.5-11.5 QG1 VAL 14 - HE3 LYS 84 far 0 98 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1589 from cnoeabs.peaks (1.24, 2.80, 41.80 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 28 59 50 94 2.1-4.2 3.8=55, 3.0/3295=39...(16) HB2 LEU 83 - HE3 LYS 84 far 0 98 0 - 5.0-8.8 HG12 ILE 28 - HB2 PHE 10 far 0 72 0 - 5.1-5.2 HG12 ILE 67 - HE3 LYS 52 far 0 100 0 - 7.5-9.6 HB ILE 61 - HB2 PHE 10 far 0 67 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (1.16, 2.80, 41.80 ppm; 3.03 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 52 + HE3 LYS 52 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 12 - HB2 PHE 10 far 0 77 0 - 6.4-6.8 QD1 LEU 36 - HB2 PHE 10 far 0 91 0 - 6.9-7.2 HG3 ARG 66 - HE3 LYS 52 far 0 84 0 - 7.1-8.4 HG3 ARG 66 - HB2 PHE 10 far 0 72 0 - 8.7-9.3 QG2 THR 5 - HB2 PHE 10 far 0 75 0 - 8.9-14.5 HG2 LYS 13 - HB2 PHE 10 far 0 90 0 - 9.9-10.3 HG3 LYS 13 - HB2 PHE 10 far 0 90 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (2.94, 2.80, 41.80 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 52 + HE3 LYS 52 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HE3 LYS 84 far 0 84 0 - 8.4-14.0 HB3 ASP 82 - HE3 LYS 84 far 0 99 0 - 8.5-10.9 HD2 ARG 44 - HE3 LYS 84 far 0 86 0 - 8.6-14.5 HB2 ASN 71 - HE3 LYS 52 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1592 from cnoeabs.peaks (2.80, 2.80, 41.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 52 + HE3 LYS 52 OK 100 100 - 100 HE3 LYS 84 + HE3 LYS 84 OK 98 98 - 100 HB2 PHE 10 + HB2 PHE 10 OK 85 85 - 100 Peak 1594 from cnoeabs.peaks (8.38, 4.10, 57.09 ppm; 3.28 A): 2 out of 3 assignments used, quality = 1.00: * H ASP 53 + HA ASP 53 OK 100 100 100 100 2.8-2.8 3.0=100 H GLU 110 + HA GLU 110 OK 39 39 100 100 2.3-2.9 2.9=100 H ASP 18 - HA GLU 110 far 0 52 0 - 6.9-23.2 Violated in 0 structures by 0.00 A. Peak 1595 from cnoeabs.peaks (4.10, 4.10, 57.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HA ASP 53 OK 100 100 - 100 HA GLU 110 + HA GLU 110 OK 43 43 - 100 Peak 1596 from cnoeabs.peaks (2.48, 4.10, 57.09 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 53 + HA ASP 53 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLN 49 - HA ASP 53 far 0 79 0 - 5.7-7.1 HB3 TYR 39 - HA GLU 110 far 0 39 0 - 8.8-23.5 HB3 ASN 20 - HA GLU 110 far 0 36 0 - 9.5-26.0 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (2.56, 4.10, 57.09 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 53 + HA ASP 53 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASP 46 - HA ASP 53 far 0 91 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (7.64, 4.10, 57.09 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 54 + HA ASP 53 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 108 - HA GLU 110 far 0 58 0 - 4.5-10.0 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (8.54, 4.10, 57.09 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HA ASP 53 OK 100 100 100 100 3.2-3.8 6712=100, 6723/1710=59...(9) Violated in 0 structures by 0.00 A. Peak 1600 from cnoeabs.peaks (1.91, 4.10, 57.09 ppm; 3.22 A): 3 out of 3 assignments used, quality = 0.99: * HB2 GLU 56 + HA ASP 53 OK 95 100 100 95 2.0-2.7 1710=46, 1.8/1718=43...(9) HG3 GLU 56 + HA ASP 53 OK 74 96 85 91 2.8-4.6 3.0/1710=36, 3.0/1718=35...(7) HB2 GLU 110 + HA GLU 110 OK 48 48 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1601 from cnoeabs.peaks (1.83, 4.10, 57.09 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.58: HB3 GLU 110 + HA GLU 110 OK 58 58 100 100 2.7-3.0 3.0=100 ! HB3 GLU 56 - HA ASP 53 far 15 100 15 - 3.4-4.2 HB2 LEU 17 - HA GLU 110 far 0 42 0 - 7.2-23.2 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (3.70, 2.48, 39.72 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.98: * HA GLN 50 + HB2 ASP 53 OK 98 100 100 98 2.5-4.4 1400/1.8=86...(4) HB3 SER 38 - HB3 TYR 39 far 0 78 0 - 5.8-6.0 HA LEU 55 - HB2 ASP 53 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (8.38, 2.48, 39.72 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HB2 ASP 53 OK 100 100 100 100 2.3-3.4 6671=100, 6672/1.8=86...(4) H TRP 48 - HB2 ASP 53 far 0 79 0 - 8.7-10.9 H GLU 110 - HB3 TYR 39 far 0 55 0 - 8.8-22.5 Violated in 0 structures by 0.00 A. Peak 1604 from cnoeabs.peaks (4.10, 2.48, 39.72 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HB2 ASP 53 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 110 - HB3 TYR 39 far 0 60 0 - 8.8-23.5 Violated in 0 structures by 0.00 A. Peak 1605 from cnoeabs.peaks (2.48, 2.48, 39.72 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB2 ASP 53 OK 100 100 - 100 HB3 TYR 39 + HB3 TYR 39 OK 55 55 - 100 Peak 1606 from cnoeabs.peaks (2.56, 2.48, 39.72 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 53 + HB2 ASP 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 46 - HB2 ASP 53 far 0 91 0 - 6.9-8.7 HE2 LYS 13 - HB3 TYR 39 far 0 50 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (7.64, 2.48, 39.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HB2 ASP 53 OK 100 100 100 100 2.8-4.0 6682=100, 6683/1.8=72 Violated in 2 structures by 0.00 A. Peak 1608 from cnoeabs.peaks (3.70, 2.56, 39.72 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 50 + HB3 ASP 53 OK 100 100 100 100 2.6-3.9 1400=100, 1602/1.8=82...(4) HA LEU 55 - HB3 ASP 53 far 0 99 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 1609 from cnoeabs.peaks (8.38, 2.56, 39.72 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 53 + HB3 ASP 53 OK 100 100 100 100 2.1-2.9 6672=100, 6671/1.8=88...(4) H TRP 48 - HB3 ASP 53 far 0 79 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1610 from cnoeabs.peaks (4.10, 2.56, 39.72 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 53 + HB3 ASP 53 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (2.48, 2.56, 39.72 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB3 ASP 53 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 49 - HB3 ASP 53 far 0 79 0 - 3.4-5.6 Violated in 0 structures by 0.00 A. Peak 1612 from cnoeabs.peaks (2.56, 2.56, 39.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 53 + HB3 ASP 53 OK 100 100 - 100 Peak 1613 from cnoeabs.peaks (7.64, 2.56, 39.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HB3 ASP 53 OK 100 100 100 100 2.7-4.1 6683=100, 6682/1.8=81 Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (7.64, 4.04, 58.78 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HA GLU 54 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (4.04, 4.04, 58.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 1616 from cnoeabs.peaks (1.96, 4.04, 58.78 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 54 + HA GLU 54 OK 100 100 100 100 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1617 from cnoeabs.peaks (2.14, 4.04, 58.78 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + HA GLU 54 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (2.35, 4.04, 58.78 ppm; 3.81 A increased from 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HA GLU 54 OK 100 100 100 100 3.6-3.6 3.9=90, 1.8/1619=89...(18) HG2 GLU 56 - HA GLU 54 far 0 61 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (2.26, 4.04, 58.78 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 54 + HA GLU 54 OK 100 100 100 100 2.5-2.9 1647=71, 1637/1617=58...(17) Violated in 0 structures by 0.00 A. Peak 1620 from cnoeabs.peaks (8.44, 4.04, 58.78 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA GLU 54 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (6.98, 4.04, 58.78 ppm; 4.13 A increased from 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 57 + HA GLU 54 OK 100 100 100 100 3.6-4.0 6730=96, 6740/1744=85...(7) H LYS 58 - HA GLU 54 far 0 73 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 1622 from cnoeabs.peaks (1.44, 4.04, 58.78 ppm; 3.30 A increased from 3.11 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 57 + HA GLU 54 OK 100 100 100 100 2.8-3.2 1744=100, 6740/1621=42...(8) HG3 LYS 58 - HA GLU 54 far 0 85 0 - 7.1-7.5 HG LEU 70 - HA GLU 54 far 0 97 0 - 9.2-10.0 HB2 LEU 36 - HA GLU 54 far 0 95 0 - 9.6-10.1 QB ALA 47 - HA GLU 54 far 0 97 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1623 from cnoeabs.peaks (3.47, 1.96, 29.33 ppm; 4.63 A increased from 3.90 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 51 + HB2 GLU 54 OK 100 100 100 100 3.4-4.6 1631/1.8=93, 1448=93...(9) HA ALA 95 + HB2 GLU 94 OK 81 82 100 98 4.1-4.7 ~7194=52, ~7193=52...(7) HA ALA 95 - HG13 ILE 90 far 0 99 0 - 5.3-6.8 HB2 SER 38 - HB2 GLU 54 far 0 93 0 - 7.6-8.3 HA ARG 66 - HB2 GLU 54 far 0 98 0 - 8.1-9.2 HA ARG 66 - HB3 GLU 63 far 0 93 0 - 8.3-8.4 HB3 TRP 80 - HG13 ILE 90 far 0 100 0 - 8.3-9.7 HA GLN 49 - HB2 GLU 54 far 0 97 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1624 from cnoeabs.peaks (7.64, 1.96, 29.33 ppm; 3.52 A increased from 3.13 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 54 + HB2 GLU 54 OK 100 100 100 100 3.4-3.5 6685=96, 6686/1.8=87...(11) H GLU 94 + HB2 GLU 94 OK 80 81 100 99 3.6-3.6 7181=76, 7184/3.0=56...(9) H GLU 94 - HG13 ILE 90 far 0 99 0 - 4.8-6.5 H LYS 84 - HG13 ILE 90 far 0 90 0 - 7.2-9.9 HE22 GLN 96 - HB3 GLU 101 far 0 99 0 - 7.8-9.3 HE22 GLN 96 - HB2 GLN 72 far 0 67 0 - 8.9-10.9 HE22 GLN 96 - HB2 GLU 94 far 0 83 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1625 from cnoeabs.peaks (4.04, 1.96, 29.33 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 54 + HB2 GLU 54 OK 100 100 100 100 2.6-2.8 3.0=100 HA ALA 93 - HB2 GLU 94 far 0 60 0 - 6.6-6.6 HA GLU 75 - HB2 GLN 72 far 0 62 0 - 7.3-7.6 HA ALA 93 - HG13 ILE 90 far 0 80 0 - 7.8-9.5 HA GLU 75 - HB3 GLU 101 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (1.96, 1.96, 29.33 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 97 97 - 100 HB3 GLU 63 + HB3 GLU 63 OK 92 92 - 100 HB2 GLU 94 + HB2 GLU 94 OK 67 67 - 100 HB2 GLN 72 + HB2 GLN 72 OK 38 38 - 100 Peak 1627 from cnoeabs.peaks (2.14, 1.96, 29.33 ppm; 2.40 A): 4 out of 9 assignments used, quality = 1.00: * HB3 GLU 54 + HB2 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 82 82 100 100 1.8-1.8 1.8=100 HG2 GLU 63 + HB3 GLU 63 OK 51 71 75 96 2.4-2.6 1989=55, ~1988=26...(17) HG2 GLU 94 - HB2 GLU 94 far 0 83 0 - 3.0-3.0 HG3 GLU 63 - HB3 GLU 63 far 0 73 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 99 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 81 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 100 0 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (2.35, 1.96, 29.33 ppm; 2.52 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 54 + HB2 GLU 54 OK 98 100 100 98 2.4-2.5 3.0=60, 1642/1.8=51...(15) HB2 GLU 101 + HB3 GLU 101 OK 98 98 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB2 GLN 72 far 0 65 0 - 4.6-5.2 HG2 GLU 75 - HB2 GLN 72 far 0 48 0 - 6.5-6.6 HB2 PRO 100 - HB3 GLU 101 far 0 85 0 - 6.7-6.8 HG2 GLU 56 - HB2 GLU 54 far 0 61 0 - 7.6-8.4 HG2 GLU 75 - HB3 GLU 101 far 0 79 0 - 8.6-9.3 HG2 GLU 56 - HB3 GLU 63 far 0 56 0 - 9.4-11.5 HB2 PRO 100 - HB2 GLN 72 far 0 53 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1629 from cnoeabs.peaks (2.26, 1.96, 29.33 ppm; 2.50 A): 4 out of 22 assignments used, quality = 0.98: HG3 GLU 101 + HB3 GLU 101 OK 85 86 100 98 2.3-2.4 2860=78, ~2848=28...(14) HB3 GLN 72 + HB2 GLN 72 OK 59 59 100 100 1.8-1.8 1.8=100 HG3 GLU 94 + HB2 GLU 94 OK 41 81 60 84 2.5-2.7 3.0=58, 2617/3.0=29...(8) HG2 GLN 72 + HB2 GLN 72 OK 38 40 100 95 2.3-2.4 3.0=59, 3.5/8335=21...(18) HG2 GLU 101 - HB3 GLU 101 far 0 88 0 - 3.0-3.0 ! HG3 GLU 54 - HB2 GLU 54 far 0 100 0 - 3.0-3.0 HB3 GLN 72 - HB3 GLU 101 far 0 92 0 - 3.8-4.1 HB2 GLU 75 - HB2 GLN 72 far 0 65 0 - 4.6-4.9 HG2 GLN 72 - HB3 GLU 101 far 0 68 0 - 5.4-5.8 HG3 GLU 101 - HB2 GLN 72 far 0 54 0 - 5.5-5.9 HG3 GLU 94 - HG13 ILE 90 far 0 99 0 - 5.9-7.1 HB3 GLU 75 - HB2 GLN 72 far 0 64 0 - 6.2-6.5 HG2 GLN 89 - HG13 ILE 90 far 0 96 0 - 6.3-8.0 HG2 GLU 101 - HB2 GLN 72 far 0 55 0 - 6.5-6.9 HG3 GLN 89 - HG13 ILE 90 far 0 84 0 - 6.5-8.7 HB2 GLU 75 - HB3 GLU 101 far 0 97 0 - 6.8-7.5 HB3 GLU 75 - HB3 GLU 101 far 0 97 0 - 7.9-8.7 HB2 GLN 86 - HG13 ILE 90 far 0 100 0 - 8.2-9.9 HG2 GLN 96 - HB2 GLU 94 far 0 83 0 - 8.4-9.2 HG2 GLN 96 - HB3 GLU 101 far 0 99 0 - 8.6-10.8 HG2 GLN 96 - HG13 ILE 90 far 0 100 0 - 9.1-12.2 HG3 GLN 89 - HB2 GLU 94 far 0 65 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 1630 from cnoeabs.peaks (8.44, 1.96, 29.33 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 55 + HB2 GLU 54 OK 100 100 100 100 2.8-3.2 6698=100, 1638/1.8=68...(10) H THR 74 - HB2 GLN 72 far 0 43 0 - 5.5-5.6 H ASP 82 - HG13 ILE 90 far 0 93 0 - 8.3-10.1 H ASN 78 - HB2 GLN 72 far 0 64 0 - 8.9-9.2 H THR 74 - HB3 GLU 101 far 0 72 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1631 from cnoeabs.peaks (3.47, 2.14, 29.33 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 51 + HB3 GLU 54 OK 100 100 100 100 2.0-2.9 1449=70, 6677/6686=60...(11) HA ALA 95 - HB3 GLU 94 far 0 96 0 - 4.1-4.5 HA ALA 95 - HG12 ILE 90 far 0 99 0 - 5.1-6.8 HA GLN 49 - HB3 GLU 54 far 0 97 0 - 7.4-8.0 HB2 SER 38 - HB3 GLU 54 far 0 93 0 - 7.6-8.6 HA ARG 66 - HB3 GLU 54 far 0 98 0 - 8.1-8.8 HB3 TRP 80 - HG12 ILE 90 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 1632 from cnoeabs.peaks (7.64, 2.14, 29.33 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * H GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.1-2.2 6686=100, 6685/1.8=50...(11) H GLU 94 + HB3 GLU 94 OK 91 94 100 96 2.4-2.7 7183=49, 7181/1.8=46...(11) H GLU 94 - HG12 ILE 90 far 0 98 0 - 6.2-6.9 H LYS 84 - HG12 ILE 90 far 0 88 0 - 7.0-8.7 HE22 GLN 96 - HB3 GLU 94 far 0 96 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1633 from cnoeabs.peaks (4.04, 2.14, 29.33 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 93 - HB3 GLU 94 far 0 74 0 - 5.7-6.0 HA ALA 93 - HG12 ILE 90 far 0 78 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (1.96, 2.14, 29.33 ppm; 2.44 A): 4 out of 12 assignments used, quality = 1.00: * HB2 GLU 54 + HB3 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 82 82 100 100 1.8-1.8 1.8=100 HB ILE 90 + HB3 GLU 94 OK 34 70 70 68 2.0-2.9 ~10114=10, 3.2/2568=9...(23) HB ILE 90 - HG12 ILE 90 far 0 74 0 - 2.7-3.0 HG13 ILE 90 - HB3 GLU 94 far 0 96 0 - 3.2-4.7 HB2 GLU 94 - HG12 ILE 90 far 0 86 0 - 4.5-5.8 HB3 GLN 89 - HG12 ILE 90 far 0 99 0 - 6.1-7.5 HB VAL 69 - HB3 GLU 54 far 0 96 0 - 8.6-9.3 HB3 GLN 89 - HB3 GLU 94 far 0 96 0 - 9.0-10.2 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.4-10.4 HB3 GLN 27 - HB3 GLU 54 far 0 91 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (2.14, 2.14, 29.33 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 54 + HB3 GLU 54 OK 100 100 - 100 HG12 ILE 90 + HG12 ILE 90 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 95 95 - 100 Peak 1636 from cnoeabs.peaks (2.35, 2.14, 29.33 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HB3 GLU 54 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 GLU 56 - HB3 GLU 54 far 0 61 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (2.26, 2.14, 29.33 ppm; 2.68 A): 1 out of 12 assignments used, quality = 0.99: * HG3 GLU 54 + HB3 GLU 54 OK 99 100 100 99 2.4-2.5 1649=88, 1.8/1642=58...(15) HG3 GLU 94 - HB3 GLU 94 far 0 95 0 - 3.0-3.0 HG3 GLU 94 - HG12 ILE 90 far 0 98 0 - 6.4-7.1 HG3 GLN 89 - HG12 ILE 90 far 0 83 0 - 6.7-9.1 HG2 GLN 89 - HG12 ILE 90 far 0 94 0 - 6.7-8.3 HB2 GLN 86 - HG12 ILE 90 far 0 99 0 - 6.8-8.6 HG2 GLN 96 - HB3 GLU 94 far 0 96 0 - 7.8-9.0 HG3 GLN 89 - HB3 GLU 94 far 0 79 0 - 8.7-11.7 HG2 GLN 86 - HG12 ILE 90 far 0 84 0 - 8.7-10.4 HB3 GLN 49 - HB3 GLU 54 far 0 99 0 - 9.3-9.9 HG2 GLN 89 - HB3 GLU 94 far 0 90 0 - 9.4-11.1 HG2 GLN 49 - HB3 GLU 54 far 0 63 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (8.44, 2.14, 29.33 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 55 + HB3 GLU 54 OK 100 100 100 100 2.6-3.0 6699=87, 6698/1.8=79...(9) H ASP 82 - HG12 ILE 90 far 0 92 0 - 7.8-9.0 H TRP 48 - HB3 GLU 54 far 0 79 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (7.64, 2.35, 35.99 ppm; 4.38 A increased from 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HG2 GLU 54 OK 100 100 100 100 4.0-4.2 6687=100, 6688/1.8=92...(10) Violated in 0 structures by 0.00 A. Peak 1640 from cnoeabs.peaks (4.04, 2.35, 35.99 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.75: HA GLU 75 + HG2 GLU 75 OK 75 75 100 100 2.5-2.7 2354=80, 2384/1.8=59...(15) ! HA GLU 54 - HG2 GLU 54 far 0 100 0 - 3.6-3.6 Violated in 0 structures by 0.00 A. Peak 1641 from cnoeabs.peaks (1.96, 2.35, 35.99 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 54 + HG2 GLU 54 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLN 72 - HG2 GLU 75 far 0 47 0 - 6.5-6.6 HB3 GLU 101 - HG2 GLU 75 far 0 77 0 - 8.6-9.3 HB3 LEU 70 - HG2 GLU 75 far 0 78 0 - 9.5-10.1 HB VAL 69 - HG2 GLU 54 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (2.14, 2.35, 35.99 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + HG2 GLU 54 OK 100 100 100 100 2.4-2.5 3.0=90, 1637/1.8=73...(19) Violated in 0 structures by 0.00 A. Peak 1643 from cnoeabs.peaks (2.35, 2.35, 35.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HG2 GLU 54 OK 100 100 - 100 HG2 GLU 75 + HG2 GLU 75 OK 59 59 - 100 Peak 1644 from cnoeabs.peaks (2.26, 2.35, 35.99 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 54 + HG2 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 75 - HG2 GLU 75 far 8 77 10 - 2.4-2.7 HB2 GLU 75 - HG2 GLU 75 far 0 77 0 - 3.0-3.0 HB3 GLN 72 - HG2 GLU 75 far 0 71 0 - 6.5-6.6 HG2 GLN 72 - HG2 GLU 75 far 0 50 0 - 7.6-7.8 HG3 GLU 101 - HG2 GLU 75 far 0 65 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (8.44, 2.35, 35.99 ppm; 5.21 A increased from 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 55 + HG2 GLU 54 OK 100 100 100 100 4.9-5.2 6698/3.0=93...(8) H THR 74 + HG2 GLU 75 OK 49 53 95 98 4.8-5.3 4.6/7063=58, 4.0/9930=57...(6) H ASN 78 - HG2 GLU 75 far 0 77 0 - 5.7-6.1 H TRP 48 - HG2 GLU 54 far 0 79 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (7.64, 2.26, 35.99 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.9-3.3 6688=100, 6686/1637=78...(9) Violated in 0 structures by 0.00 A. Peak 1647 from cnoeabs.peaks (4.04, 2.26, 35.99 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.5-2.9 1619=100, 1617/1637=70...(17) Violated in 0 structures by 0.00 A. Peak 1648 from cnoeabs.peaks (1.96, 2.26, 35.99 ppm; 3.09 A increased from 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 54 + HG3 GLU 54 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1649 from cnoeabs.peaks (2.14, 2.26, 35.99 ppm; 2.80 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 54 + HG3 GLU 54 OK 100 100 100 100 2.4-2.5 1637=100, 1642/1.8=63...(16) Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (2.35, 2.26, 35.99 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 54 + HG3 GLU 54 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 56 - HG3 GLU 54 far 0 61 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1651 from cnoeabs.peaks (2.26, 2.26, 35.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 54 + HG3 GLU 54 OK 100 100 - 100 Peak 1652 from cnoeabs.peaks (8.44, 2.26, 35.99 ppm; 5.06 A increased from 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 55 + HG3 GLU 54 OK 100 100 100 100 4.6-4.9 1638/1637=92...(7) H TRP 48 - HG3 GLU 54 far 0 79 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (8.44, 3.71, 57.04 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HA LEU 55 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1654 from cnoeabs.peaks (3.71, 3.71, 57.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 55 + HA LEU 55 OK 100 100 - 100 HA GLN 96 + HA GLN 96 OK 84 84 - 100 Peak 1655 from cnoeabs.peaks (1.60, 3.71, 57.04 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 55 + HA LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 LYS 58 + HA LEU 55 OK 94 95 100 99 3.4-3.7 1.8/9565=59, 3.0/9563=44...(12) HG LEU 36 - HA LEU 55 far 0 61 0 - 4.8-5.1 HB2 ARG 66 - HA LEU 55 far 0 96 0 - 5.0-5.4 QB ALA 62 - HA LEU 55 far 0 81 0 - 8.4-8.7 HB2 GLN 50 - HA LEU 55 far 0 91 0 - 9.7-10.1 HG13 ILE 67 - HA LEU 55 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (0.77, 3.71, 57.04 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 55 + HA LEU 55 OK 100 100 100 100 2.4-2.5 3.0=100 QD2 LEU 36 + HA LEU 55 OK 54 91 60 99 4.0-4.3 8248/1696=72, 9162=65...(8) QG2 VAL 69 - HA LEU 55 far 0 99 0 - 5.8-6.2 HG2 LYS 52 - HA LEU 55 far 0 87 0 - 8.5-9.0 QD1 ILE 67 - HA LEU 55 far 0 73 0 - 8.8-9.2 QG2 ILE 90 - HA GLN 96 far 0 84 0 - 9.2-10.2 QG2 ILE 23 - HA GLN 96 far 0 55 0 - 9.3-10.9 QD1 ILE 23 - HA LEU 55 far 0 96 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1657 from cnoeabs.peaks (1.74, 3.71, 57.04 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 55 + HA LEU 55 OK 100 100 100 100 3.2-3.3 2.1/1696=95, 4.3=95...(17) HB2 GLN 96 + HA GLN 96 OK 77 77 100 100 2.3-2.9 3.0=100 HB3 ARG 66 - HA LEU 55 far 0 79 0 - 5.3-5.6 HB3 LEU 36 - HA LEU 55 far 0 100 0 - 6.7-7.1 HB VAL 25 - HA LEU 55 far 0 65 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1658 from cnoeabs.peaks (0.43, 3.71, 57.04 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + HA LEU 55 OK 100 100 100 100 3.8-3.9 3.9=100 QD1 LEU 70 - HA LEU 55 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (0.33, 3.71, 57.04 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 55 + HA LEU 55 OK 100 100 100 100 2.0-2.2 1696=100, 6707/3.0=43...(24) QG2 ILE 61 - HA LEU 55 far 0 100 0 - 3.8-4.1 HB2 LYS 58 - HA LEU 55 far 0 92 0 - 4.8-5.1 QG2 VAL 76 - HA GLN 96 far 0 50 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (8.54, 3.71, 57.04 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HA LEU 55 OK 100 100 100 100 3.5-3.5 3.6=100 H VAL 14 - HA GLN 96 far 0 89 0 - 7.9-9.2 H ILE 67 - HA LEU 55 far 0 100 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (8.44, 1.60, 41.59 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.5-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1663 from cnoeabs.peaks (3.71, 1.60, 41.59 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 55 + HB2 LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 63 - HB2 LEU 55 far 0 70 0 - 7.3-7.9 HA GLN 50 - HB2 LEU 55 far 0 99 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1664 from cnoeabs.peaks (1.60, 1.60, 41.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 55 + HB2 LEU 55 OK 100 100 - 100 Peak 1665 from cnoeabs.peaks (0.77, 1.60, 41.59 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 55 + HB2 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 69 - HB2 LEU 55 far 0 99 0 - 4.5-4.8 QD2 LEU 36 - HB2 LEU 55 far 0 91 0 - 5.4-5.6 HG2 LYS 52 - HB2 LEU 55 far 0 87 0 - 5.9-6.7 QD1 ILE 67 - HB2 LEU 55 far 0 73 0 - 6.4-6.8 QD1 ILE 23 - HB2 LEU 55 far 0 96 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (1.74, 1.60, 41.59 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 ARG 66 + HB2 LEU 55 OK 79 79 100 100 3.5-4.1 1675/1.8=35, 1691/3.1=35...(26) HB VAL 25 - HB2 LEU 55 far 0 65 0 - 7.1-7.6 HB3 LEU 36 - HB2 LEU 55 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (0.43, 1.60, 41.59 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + HB2 LEU 55 OK 100 100 100 100 2.3-2.5 3.1=100 QD1 LEU 70 - HB2 LEU 55 far 0 99 0 - 3.8-4.4 Violated in 0 structures by 0.00 A. Peak 1668 from cnoeabs.peaks (0.33, 1.60, 41.59 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 55 + HB2 LEU 55 OK 100 100 100 100 3.2-3.2 3.1=100 QG2 ILE 61 + HB2 LEU 55 OK 98 100 100 98 3.5-4.0 9616/1.8=75, ~10438=36...(19) HB2 LYS 58 - HB2 LEU 55 far 0 92 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (8.54, 1.60, 41.59 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HB2 LEU 55 OK 100 100 100 100 2.6-2.8 4.6=100 H ILE 67 - HB2 LEU 55 far 0 100 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (8.44, 0.77, 41.59 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 55 + HB3 LEU 55 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (3.71, 0.77, 41.59 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLU 63 - HB3 LEU 55 far 0 70 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.60, 0.77, 41.59 ppm; 3.60 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 66 + HB3 LEU 55 OK 93 96 100 97 2.7-3.0 8371/9616=24...(23) HD2 LYS 58 - HB3 LEU 55 far 0 95 0 - 4.8-5.5 HG LEU 36 - HB3 LEU 55 far 0 61 0 - 6.1-6.7 QB ALA 62 - HB3 LEU 55 far 0 81 0 - 6.9-7.3 HG13 ILE 67 - HB3 LEU 55 far 0 100 0 - 7.4-7.8 HB2 LEU 70 - HB3 LEU 55 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (0.77, 0.77, 41.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 55 + HB3 LEU 55 OK 100 100 - 100 Peak 1675 from cnoeabs.peaks (1.74, 0.77, 41.59 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 55 + HB3 LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 ARG 66 + HB3 LEU 55 OK 79 79 100 100 2.9-3.3 1.8/1673=44, 1691/3.1=34...(25) HB VAL 25 - HB3 LEU 55 far 0 65 0 - 7.0-7.6 HB3 LEU 36 - HB3 LEU 55 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (0.43, 0.77, 41.59 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 70 - HB3 LEU 55 far 0 99 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (0.33, 0.77, 41.59 ppm; 3.95 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 55 + HB3 LEU 55 OK 100 100 100 100 2.3-2.4 3.1=100 QG2 ILE 61 + HB3 LEU 55 OK 99 100 100 100 2.2-2.6 9616=92, 2.1/10438=49...(20) HB2 LYS 58 - HB3 LEU 55 far 0 92 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (8.54, 0.77, 41.59 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HB3 LEU 55 OK 100 100 100 100 3.7-3.9 4.6=100 H ILE 67 - HB3 LEU 55 far 0 100 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (8.44, 1.74, 25.56 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 55 + HG LEU 55 OK 100 100 100 100 2.2-2.4 6705=100, 6707/2.1=81...(12) H TRP 48 - HG12 ILE 23 far 0 56 0 - 5.6-6.0 H ALA 22 - HG12 ILE 23 far 0 74 0 - 7.0-7.4 H THR 74 - HG12 ILE 23 far 0 53 0 - 9.0-9.3 H LEU 55 - HG12 ILE 23 far 0 80 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (3.71, 1.74, 25.56 ppm; 4.44 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 55 + HG LEU 55 OK 100 100 100 100 3.2-3.3 4.3=100 HA GLN 50 - HG LEU 55 far 0 99 0 - 7.9-8.2 HA GLN 50 - HG12 ILE 23 far 0 77 0 - 8.0-8.5 HB3 SER 38 - HG12 ILE 23 far 0 78 0 - 8.8-9.3 HA GLU 63 - HG LEU 55 far 0 70 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1681 from cnoeabs.peaks (1.60, 1.74, 25.56 ppm; 4.79 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.4-2.4 3.0=100 HB2 ARG 66 + HG LEU 55 OK 96 96 100 100 4.1-4.6 ~9495=55, ~8421=54...(23) HG LEU 36 - HG LEU 55 far 0 61 0 - 5.3-5.9 HD2 LYS 58 - HG LEU 55 far 0 95 0 - 6.0-6.4 HB2 GLN 50 - HG12 ILE 23 far 0 67 0 - 6.0-6.6 HG13 ILE 77 - HG12 ILE 23 far 0 53 0 - 6.1-6.5 HB2 LEU 70 - HG LEU 55 far 0 100 0 - 7.5-8.1 HB3 LYS 13 - HG12 ILE 23 far 0 79 0 - 7.9-8.4 HB2 GLN 50 - HG LEU 55 far 0 91 0 - 7.9-8.3 HG13 ILE 67 - HG LEU 55 far 0 100 0 - 8.9-9.5 QB ALA 62 - HG LEU 55 far 0 81 0 - 9.1-9.4 HB2 LEU 70 - HG12 ILE 23 far 0 80 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (0.77, 1.74, 25.56 ppm; 3.42 A): 3 out of 12 assignments used, quality = 1.00: * HB3 LEU 55 + HG LEU 55 OK 100 100 100 100 3.0-3.0 3.0=100 QD1 ILE 23 + HG12 ILE 23 OK 73 73 100 100 2.1-2.1 2.1=100 QG2 ILE 23 + HG12 ILE 23 OK 48 48 100 100 3.2-3.2 3.2=100 QG2 VAL 69 - HG LEU 55 far 0 99 0 - 3.8-4.2 QD2 LEU 36 - HG LEU 55 far 0 91 0 - 4.1-4.6 HG2 LYS 52 - HG LEU 55 far 0 87 0 - 6.1-6.8 QD1 ILE 23 - HG LEU 55 far 0 96 0 - 6.9-7.3 QD1 ILE 67 - HG LEU 55 far 0 73 0 - 7.7-8.2 QG2 VAL 69 - HG12 ILE 23 far 0 77 0 - 7.9-8.5 QD2 LEU 36 - HG12 ILE 23 far 0 67 0 - 9.0-9.5 HG2 LYS 52 - HG12 ILE 23 far 0 63 0 - 9.0-10.1 QG2 ILE 23 - HG LEU 55 far 0 70 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (1.74, 1.74, 25.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 55 + HG LEU 55 OK 100 100 - 100 HG12 ILE 23 + HG12 ILE 23 OK 64 64 - 100 Peak 1684 from cnoeabs.peaks (0.43, 1.74, 25.56 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 70 - HG LEU 55 far 0 99 0 - 4.5-5.2 QD1 LEU 55 - HG12 ILE 23 far 0 80 0 - 7.7-8.3 QD1 LEU 70 - HG12 ILE 23 far 0 77 0 - 8.9-9.5 QD2 LEU 15 - HG12 ILE 23 far 0 77 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (0.33, 1.74, 25.56 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 55 + HG LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 ILE 61 - HG LEU 55 far 0 100 0 - 4.9-5.3 QG1 VAL 21 - HG12 ILE 23 far 0 66 0 - 6.6-7.1 QG2 VAL 76 - HG12 ILE 23 far 0 44 0 - 7.7-8.1 HB2 LYS 58 - HG LEU 55 far 0 92 0 - 7.9-8.3 QD2 LEU 55 - HG12 ILE 23 far 0 80 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (8.54, 1.74, 25.56 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 56 + HG LEU 55 OK 100 100 100 100 4.1-4.3 6719=100, 6715/6705=95...(8) H ILE 67 - HG LEU 55 far 0 100 0 - 7.8-8.3 H VAL 14 - HG12 ILE 23 far 0 80 0 - 8.1-8.6 H ASP 46 - HG12 ILE 23 far 0 53 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (8.44, 0.43, 25.67 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.7-3.8 6706=96, 6705/2.1=83...(14) H LEU 55 - QD1 LEU 70 far 0 85 0 - 5.0-5.7 H THR 74 - QD1 LEU 70 far 0 57 0 - 6.5-6.8 H TRP 48 - QD1 LEU 70 far 0 60 0 - 7.6-8.2 H THR 74 - QD1 LEU 55 far 0 75 0 - 8.1-8.5 H TRP 48 - QD1 LEU 55 far 0 79 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 1688 from cnoeabs.peaks (3.71, 0.43, 25.67 ppm; 4.39 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 55 + QD1 LEU 55 OK 100 100 100 100 3.8-3.9 3.9=100 HA GLU 63 - QD1 LEU 70 far 0 52 0 - 6.2-6.6 HA GLU 63 - QD1 LEU 55 far 0 70 0 - 6.3-6.8 HA LEU 55 - QD1 LEU 70 far 0 85 0 - 6.4-6.9 HA GLN 50 - QD1 LEU 70 far 0 83 0 - 7.7-8.1 HA GLN 50 - QD1 LEU 55 far 0 99 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (1.60, 0.43, 25.67 ppm; 3.01 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LEU 55 + QD1 LEU 55 OK 99 100 100 99 2.3-2.5 3.1=88, 1.8/1690=37...(14) HB2 ARG 66 + QD1 LEU 55 OK 89 96 100 92 2.0-2.5 3.0/9495=39, 1.8/1691=27...(21) HB2 LEU 70 + QD1 LEU 70 OK 84 85 100 100 2.4-2.5 3.1=94, 2.9/2200=34...(11) HB2 ARG 66 + QD1 LEU 70 OK 29 78 45 83 2.8-3.4 2.9/9710=39, 2.9/9712=30...(11) HB2 LEU 55 - QD1 LEU 70 far 0 85 0 - 3.8-4.4 HG13 ILE 67 - QD1 LEU 70 far 0 84 0 - 4.2-4.5 HG LEU 36 - QD1 LEU 55 far 0 61 0 - 5.2-5.8 HB2 LEU 70 - QD1 LEU 55 far 0 100 0 - 5.2-5.7 HD2 LYS 58 - QD1 LEU 55 far 0 95 0 - 5.5-6.0 HG13 ILE 67 - QD1 LEU 55 far 0 100 0 - 5.9-6.4 QB ALA 62 - QD1 LEU 55 far 0 81 0 - 6.2-6.5 QB ALA 62 - QD1 LEU 70 far 0 62 0 - 7.8-8.0 HB2 GLN 50 - QD1 LEU 55 far 0 91 0 - 8.2-8.6 HB ILE 11 - QD1 LEU 55 far 0 82 0 - 8.4-8.8 HB2 GLN 50 - QD1 LEU 70 far 0 72 0 - 8.6-9.0 HD2 LYS 58 - QD1 LEU 70 far 0 76 0 - 9.0-9.6 HG LEU 36 - QD1 LEU 70 far 0 46 0 - 9.3-9.6 HG13 ILE 77 - QD1 LEU 70 far 0 57 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (0.77, 0.43, 25.67 ppm; 2.77 A): 2 out of 16 assignments used, quality = 1.00: QG2 VAL 69 + QD1 LEU 55 OK 98 99 100 99 1.8-2.1 8450=95, 2.1/10472=33...(9) * HB3 LEU 55 + QD1 LEU 55 OK 95 100 100 95 2.2-2.4 3.1=69, 1698/2.1=30...(17) HG2 LYS 52 - QD1 LEU 70 poor 17 68 25 - 1.9-4.3 QD1 ILE 67 - QD1 LEU 70 far 8 56 15 - 2.7-3.1 QD2 LEU 36 - QD1 LEU 55 far 0 91 0 - 3.4-3.8 QG2 VAL 69 - QD1 LEU 70 far 0 82 0 - 3.5-3.7 HB3 LEU 55 - QD1 LEU 70 far 0 85 0 - 4.9-5.3 HG2 LYS 52 - QD1 LEU 55 far 0 87 0 - 5.1-6.4 QD1 ILE 67 - QD1 LEU 55 far 0 73 0 - 5.3-5.7 QD1 ILE 23 - QD1 LEU 55 far 0 96 0 - 6.0-6.4 QD1 ILE 23 - QD1 LEU 70 far 0 78 0 - 6.2-6.7 QD2 LEU 36 - QD1 LEU 70 far 0 72 0 - 7.1-7.4 QG2 ILE 23 - QD1 LEU 55 far 0 70 0 - 8.0-8.3 QG2 ILE 23 - QD1 LEU 70 far 0 52 0 - 8.2-8.7 QD1 ILE 11 - QD1 LEU 55 far 0 100 0 - 8.7-8.9 QG2 ILE 28 - QD1 LEU 55 far 0 98 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (1.74, 0.43, 25.67 ppm; 3.17 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 55 + QD1 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 66 + QD1 LEU 55 OK 74 79 100 94 2.7-3.2 3.0/9495=43, 3.9/9702=25...(21) HB VAL 25 - QD1 LEU 55 far 0 65 0 - 4.1-4.8 HB3 ARG 66 - QD1 LEU 70 far 0 60 0 - 4.3-4.7 HG LEU 55 - QD1 LEU 70 far 0 85 0 - 4.5-5.2 HB3 LEU 36 - QD1 LEU 55 far 0 100 0 - 5.7-6.3 HG12 ILE 23 - QD1 LEU 55 far 0 88 0 - 7.7-8.3 HB ILE 23 - QD1 LEU 55 far 0 75 0 - 7.9-8.3 HB VAL 25 - QD1 LEU 70 far 0 49 0 - 7.9-8.4 HG12 ILE 23 - QD1 LEU 70 far 0 69 0 - 8.9-9.5 HB ILE 23 - QD1 LEU 70 far 0 57 0 - 9.0-9.5 HB3 LEU 36 - QD1 LEU 70 far 0 85 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 1692 from cnoeabs.peaks (0.43, 0.43, 25.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 55 + QD1 LEU 55 OK 100 100 - 100 QD1 LEU 70 + QD1 LEU 70 OK 83 83 - 100 Peak 1693 from cnoeabs.peaks (0.33, 0.43, 25.67 ppm; 2.60 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 55 + QD1 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 ILE 61 - QD1 LEU 55 far 0 100 0 - 3.1-3.5 QD2 LEU 55 - QD1 LEU 70 far 0 85 0 - 5.2-5.6 QG2 ILE 61 - QD1 LEU 70 far 0 84 0 - 5.2-5.5 HB2 LYS 58 - QD1 LEU 55 far 0 92 0 - 6.9-7.3 QG2 VAL 76 - QD1 LEU 55 far 0 63 0 - 9.1-9.5 QG2 VAL 76 - QD1 LEU 70 far 0 47 0 - 9.2-9.5 HB2 LYS 58 - QD1 LEU 70 far 0 73 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (8.54, 0.43, 25.67 ppm; 4.38 A increased from 4.13 A): 1 out of 5 assignments used, quality = 0.84: H ILE 67 + QD1 LEU 70 OK 84 84 100 100 4.1-4.4 9751=99, 3.0/8426=75...(17) ! H GLU 56 - QD1 LEU 55 far 0 100 0 - 4.6-4.7 H ILE 67 - QD1 LEU 55 far 0 100 0 - 4.7-5.1 H GLU 56 - QD1 LEU 70 far 0 85 0 - 4.9-5.6 H ILE 28 - QD1 LEU 55 far 0 84 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (8.44, 0.33, 21.38 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 55 + QD2 LEU 55 OK 100 100 100 100 3.0-3.3 6707=100, 6705/2.1=80...(14) H THR 74 - QG2 VAL 76 far 0 40 0 - 4.9-5.2 H ASN 78 - QG2 VAL 76 far 0 60 0 - 5.1-5.3 H ALA 22 - QG2 VAL 76 far 0 58 0 - 8.2-8.7 H ASP 82 - QG2 VAL 76 far 0 54 0 - 8.7-9.1 H TRP 48 - QG2 VAL 76 far 0 43 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (3.71, 0.33, 21.38 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.0-2.2 1659=91, 3.0/6707=40...(24) HA GLN 96 - QG2 VAL 76 far 0 59 0 - 5.6-7.0 HA GLU 63 - QD2 LEU 55 far 0 70 0 - 7.7-8.2 HA GLN 50 - QD2 LEU 55 far 0 99 0 - 8.1-8.4 HB3 SER 38 - QD2 LEU 55 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (1.60, 0.33, 21.38 ppm; 3.53 A): 3 out of 14 assignments used, quality = 1.00: * HB2 LEU 55 + QD2 LEU 55 OK 100 100 100 100 3.2-3.2 3.1=100 HD2 LYS 58 + QD2 LEU 55 OK 88 95 95 98 3.3-3.7 3.0/1839=43...(14) HG LEU 36 + QD2 LEU 55 OK 59 61 100 97 2.9-3.3 2.1/8248=81, 2.1/8250=63...(6) HB2 ARG 66 - QD2 LEU 55 far 0 96 0 - 4.1-4.5 HG13 ILE 77 - QG2 VAL 76 far 0 40 0 - 4.5-4.6 QB ALA 62 - QD2 LEU 55 far 0 81 0 - 6.5-7.0 HB3 LYS 13 - QG2 VAL 76 far 0 63 0 - 7.6-8.1 HB2 LEU 70 - QD2 LEU 55 far 0 100 0 - 7.7-8.2 HB2 GLN 50 - QD2 LEU 55 far 0 91 0 - 7.8-8.3 HB ILE 11 - QD2 LEU 55 far 0 82 0 - 8.1-8.4 HG13 ILE 67 - QD2 LEU 55 far 0 100 0 - 8.1-8.5 HB2 LEU 70 - QG2 VAL 76 far 0 63 0 - 8.8-9.3 HB ILE 11 - QG2 VAL 76 far 0 45 0 - 9.4-9.8 HB ILE 28 - QD2 LEU 55 far 0 96 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1698 from cnoeabs.peaks (0.77, 0.33, 21.38 ppm; 2.85 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 55 + QD2 LEU 55 OK 96 100 100 96 2.3-2.4 3.1=74, 3.0/1696=43...(12) QD2 LEU 36 + QD2 LEU 55 OK 90 91 100 99 1.9-2.2 8248=87, 2.1/8250=40...(13) QG2 VAL 69 - QD2 LEU 55 far 0 99 0 - 3.3-3.7 QG2 ILE 23 - QG2 VAL 76 far 0 37 0 - 4.1-4.6 QD1 ILE 23 - QG2 VAL 76 far 0 57 0 - 5.6-6.0 QD1 ILE 23 - QD2 LEU 55 far 0 96 0 - 6.6-7.2 HG2 LYS 52 - QD2 LEU 55 far 0 87 0 - 7.1-7.7 QD1 ILE 67 - QD2 LEU 55 far 0 73 0 - 7.4-7.7 QG2 VAL 69 - QG2 VAL 76 far 0 60 0 - 7.8-8.1 QD1 ILE 11 - QD2 LEU 55 far 0 100 0 - 8.2-8.5 QG2 ILE 23 - QD2 LEU 55 far 0 70 0 - 8.6-9.0 QG2 ILE 90 - QG2 VAL 76 far 0 59 0 - 8.9-10.2 QD1 ILE 11 - QG2 VAL 76 far 0 63 0 - 9.4-9.8 QG2 ILE 28 - QD2 LEU 55 far 0 98 0 - 9.4-9.6 QG1 VAL 29 - QD2 LEU 55 far 0 95 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (1.74, 0.33, 21.38 ppm; 3.08 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 55 + QD2 LEU 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 25 - QD2 LEU 55 far 0 65 0 - 3.3-3.8 HB3 LEU 36 - QD2 LEU 55 far 0 100 0 - 3.9-4.2 HB3 ARG 66 - QD2 LEU 55 far 0 79 0 - 4.3-4.8 HB ILE 23 - QG2 VAL 76 far 0 40 0 - 5.7-6.0 HB2 GLN 96 - QG2 VAL 76 far 0 53 0 - 6.9-9.2 HG12 ILE 23 - QG2 VAL 76 far 0 49 0 - 7.7-8.1 HG12 ILE 23 - QD2 LEU 55 far 0 88 0 - 7.9-8.7 HB ILE 23 - QD2 LEU 55 far 0 75 0 - 8.4-9.0 HB3 PRO 35 - QD2 LEU 55 far 0 98 0 - 8.5-8.9 HB VAL 25 - QG2 VAL 76 far 0 34 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (0.43, 0.33, 21.38 ppm; 2.75 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 55 + QD2 LEU 55 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 70 - QD2 LEU 55 far 0 99 0 - 5.2-5.6 QD2 LEU 15 - QG2 VAL 76 far 0 60 0 - 8.9-9.2 QD1 LEU 55 - QG2 VAL 76 far 0 63 0 - 9.1-9.5 QD1 LEU 70 - QG2 VAL 76 far 0 61 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (0.33, 0.33, 21.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 55 + QD2 LEU 55 OK 100 100 - 100 QG2 VAL 76 + QG2 VAL 76 OK 33 33 - 100 Peak 1702 from cnoeabs.peaks (8.54, 0.33, 21.38 ppm; 4.97 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 56 + QD2 LEU 55 OK 100 100 100 100 4.5-4.6 4.7=100 H VAL 14 - QG2 VAL 76 far 0 63 0 - 5.8-6.3 H ILE 67 - QD2 LEU 55 far 0 100 0 - 6.8-7.2 H ILE 28 - QD2 LEU 55 far 0 84 0 - 7.6-7.8 H SER 9 - QD2 LEU 55 far 0 61 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1703 from cnoeabs.peaks (8.54, 3.54, 58.74 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HA GLU 56 OK 100 100 100 100 2.8-2.8 3.0=100 H ILE 67 - HA GLU 56 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (3.54, 3.54, 58.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + HA GLU 56 OK 100 100 - 100 Peak 1705 from cnoeabs.peaks (1.91, 3.54, 58.74 ppm; 3.12 A increased from 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 56 + HA GLU 56 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 56 - HA GLU 56 far 5 96 5 - 2.3-3.6 HB3 LEU 70 - HA GLU 56 far 0 68 0 - 9.4-10.1 HB3 GLU 63 - HA GLU 56 far 0 79 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (1.83, 3.54, 58.74 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HA GLU 56 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.38, 3.54, 58.74 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HA GLU 56 OK 100 100 100 100 2.2-3.6 1727=100, 1.8/1734=69...(15) HG2 GLU 54 - HA GLU 56 far 0 61 0 - 9.6-9.8 Violated in 1 structures by 0.00 A. Peak 1708 from cnoeabs.peaks (1.90, 3.54, 58.74 ppm; 3.12 A increased from 2.93 A): 1 out of 2 assignments used, quality = 0.96: HB2 GLU 56 + HA GLU 56 OK 96 96 100 100 3.0-3.0 3.0=100 ! HG3 GLU 56 - HA GLU 56 far 5 100 5 - 2.3-3.6 Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (6.98, 3.54, 58.74 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + HA GLU 56 OK 100 100 100 100 3.5-3.5 3.6=100 H LYS 58 - HA GLU 56 far 0 73 0 - 4.0-4.4 H ILE 61 - HA GLU 56 far 0 100 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (4.10, 1.91, 28.82 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 53 + HB2 GLU 56 OK 100 100 100 100 2.0-2.7 1718/1.8=76...(9) HA LYS 58 - HB2 GLU 56 far 0 100 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1711 from cnoeabs.peaks (8.54, 1.91, 28.82 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-2.4 6723=100, 6724/1.8=73...(10) H VAL 14 - HB3 GLN 96 far 0 36 0 - 9.5-11.4 H ILE 67 - HB2 GLU 56 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1712 from cnoeabs.peaks (3.54, 1.91, 28.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 56 + HB2 GLU 56 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 67 - HB2 GLU 56 far 0 94 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (1.91, 1.91, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 56 + HB2 GLU 56 OK 100 100 - 100 Peak 1714 from cnoeabs.peaks (1.83, 1.91, 28.82 ppm; 2.75 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HB2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (2.38, 1.91, 28.82 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 56 + HB2 GLU 56 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 PRO 100 - HB3 GLN 96 far 0 32 0 - 6.8-8.3 HG2 GLU 54 - HB2 GLU 56 far 0 61 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (1.90, 1.91, 28.82 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: HB2 GLU 56 + HB2 GLU 56 OK 96 96 - 100 HB3 GLN 96 + HB3 GLN 96 OK 27 27 - 100 Reference assignment not found: HG3 GLU 56 - HB2 GLU 56 Peak 1717 from cnoeabs.peaks (6.98, 1.91, 28.82 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 57 + HB2 GLU 56 OK 100 100 100 100 2.8-3.1 6735=100, 6736/1.8=82...(8) H LYS 58 - HB2 GLU 56 far 0 73 0 - 5.1-5.4 HD22 ASN 108 - HB3 GLN 96 far 0 27 0 - 8.9-21.1 H ILE 61 - HB2 GLU 56 far 0 100 0 - 9.0-9.3 HZ3 TRP 48 - HB2 GLU 56 far 0 59 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1718 from cnoeabs.peaks (4.10, 1.83, 28.82 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 53 + HB3 GLU 56 OK 99 100 100 99 3.4-4.2 1710/1.8=77...(7) HA LYS 58 - HB3 GLU 56 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 1719 from cnoeabs.peaks (8.54, 1.83, 28.82 ppm; 3.75 A increased from 3.53 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 56 + HB3 GLU 56 OK 100 100 100 100 3.5-3.6 6724=100, 6723/1.8=94...(9) Violated in 0 structures by 0.00 A. Peak 1720 from cnoeabs.peaks (3.54, 1.83, 28.82 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (1.91, 1.83, 28.82 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 56 - HB3 GLU 56 poor 19 96 20 - 2.8-2.9 Violated in 0 structures by 0.00 A. Peak 1722 from cnoeabs.peaks (1.83, 1.83, 28.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 56 + HB3 GLU 56 OK 100 100 - 100 Peak 1723 from cnoeabs.peaks (2.38, 1.83, 28.82 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HB3 GLU 56 OK 100 100 100 100 2.7-2.9 3.0=100 HG2 GLU 54 - HB3 GLU 56 far 0 61 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (1.90, 1.83, 28.82 ppm; 2.66 A): 1 out of 2 assignments used, quality = 0.96: HB2 GLU 56 + HB3 GLU 56 OK 96 96 100 100 1.8-1.8 1.8=100 ! HG3 GLU 56 - HB3 GLU 56 poor 19 100 20 97 2.8-2.9 1736=72, 1.8/1729=57...(10) Violated in 0 structures by 0.00 A. Peak 1725 from cnoeabs.peaks (6.98, 1.83, 28.82 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + HB3 GLU 56 OK 100 100 100 100 3.5-3.7 6736=100, 6735/1.8=92...(8) H LYS 58 - HB3 GLU 56 far 0 73 0 - 5.3-5.7 H ILE 61 - HB3 GLU 56 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1726 from cnoeabs.peaks (8.54, 2.38, 37.44 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG2 GLU 56 OK 100 100 100 100 2.6-3.2 6725=100, 1733/1.8=70...(11) H ILE 67 - HG2 GLU 56 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 1727 from cnoeabs.peaks (3.54, 2.38, 37.44 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.95: * HA GLU 56 + HG2 GLU 56 OK 95 100 95 100 2.2-3.6 1707=97, 1734/1.8=68...(15) HA ILE 67 - HG2 GLU 56 far 0 94 0 - 7.5-8.6 HA TRP 48 - HG2 GLU 56 far 0 65 0 - 9.6-11.3 Violated in 1 structures by 0.01 A. Peak 1728 from cnoeabs.peaks (1.91, 2.38, 37.44 ppm; 2.62 A): 1 out of 4 assignments used, quality = 0.96: HG3 GLU 56 + HG2 GLU 56 OK 96 96 100 100 1.8-1.8 1.8=100 ! HB2 GLU 56 - HG2 GLU 56 far 5 100 5 - 2.2-2.9 HB3 LEU 70 - HG2 GLU 56 far 0 68 0 - 7.9-8.8 HB3 GLU 63 - HG2 GLU 56 far 0 79 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 1729 from cnoeabs.peaks (1.83, 2.38, 37.44 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLU 56 + HG2 GLU 56 OK 99 100 100 99 2.7-2.9 3.0=89, 1736/1.8=64...(8) HB ILE 67 - HG2 GLU 56 far 0 91 0 - 9.1-10.7 Violated in 4 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (2.38, 2.38, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 56 + HG2 GLU 56 OK 100 100 - 100 Peak 1731 from cnoeabs.peaks (1.90, 2.38, 37.44 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 56 + HG2 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 56 - HG2 GLU 56 far 5 96 5 - 2.2-2.9 Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (6.98, 2.38, 37.44 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HG2 GLU 56 OK 100 100 100 100 4.7-5.0 6737=96, 6733/6725=93...(9) H LYS 58 - HG2 GLU 56 far 0 73 0 - 5.9-7.0 H ILE 61 - HG2 GLU 56 far 0 100 0 - 8.1-10.0 HZ3 TRP 48 - HG2 GLU 56 far 0 59 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1733 from cnoeabs.peaks (8.54, 1.90, 37.44 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.8-3.3 6725/1.8=80, 6726/3.0=66...(11) H ILE 67 - HG3 GLU 56 far 0 100 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (3.54, 1.90, 37.44 ppm; 3.61 A increased from 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.3-3.6 1727/1.8=77, 4.0=73...(15) HA ILE 67 - HG3 GLU 56 far 0 94 0 - 7.8-9.0 HA TRP 48 - HG3 GLU 56 far 0 65 0 - 9.6-10.3 Violated in 2 structures by 0.00 A. Peak 1735 from cnoeabs.peaks (1.91, 1.90, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: HG3 GLU 56 + HG3 GLU 56 OK 96 96 - 100 Reference assignment not found: HB2 GLU 56 - HG3 GLU 56 Peak 1736 from cnoeabs.peaks (1.83, 1.90, 37.44 ppm; 2.97 A increased from 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 56 + HG3 GLU 56 OK 100 100 100 100 2.8-2.9 3.0=96, 1729/1.8=70...(9) HB ILE 67 - HG3 GLU 56 far 0 91 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (2.38, 1.90, 37.44 ppm; 2.78 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 56 + HG3 GLU 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 54 - HG3 GLU 56 far 0 61 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1738 from cnoeabs.peaks (1.90, 1.90, 37.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 56 + HG3 GLU 56 OK 100 100 - 100 Peak 1739 from cnoeabs.peaks (6.98, 1.90, 37.44 ppm; 5.01 A increased from 4.72 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 57 + HG3 GLU 56 OK 100 100 100 100 4.8-5.0 6735/3.0=91...(8) H LYS 58 - HG3 GLU 56 far 0 73 0 - 6.2-7.2 HZ3 TRP 48 - HG3 GLU 56 far 0 59 0 - 8.1-9.4 H ILE 61 - HG3 GLU 56 far 0 100 0 - 8.5-10.1 Violated in 3 structures by 0.00 A. Peak 1740 from cnoeabs.peaks (6.98, 4.17, 52.42 ppm; 2.96 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 57 + HA ALA 57 OK 100 100 100 100 2.8-2.8 3.0=100 H LYS 58 - HA ALA 57 far 0 73 0 - 3.5-3.5 H ILE 61 - HA ALA 62 far 0 48 0 - 5.3-5.4 H ILE 61 - HA ALA 57 far 0 100 0 - 7.8-7.9 HD2 HIS 7 - HA ALA 62 far 0 38 0 - 8.7-14.3 H LYS 58 - HA ALA 62 far 0 29 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (4.17, 4.17, 52.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 57 + HA ALA 57 OK 100 100 - 100 HA ALA 62 + HA ALA 62 OK 41 41 - 100 Peak 1742 from cnoeabs.peaks (1.44, 4.17, 52.42 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 57 + HA ALA 57 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 58 - HA ALA 57 far 0 85 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (7.01, 4.17, 52.42 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.73: H ALA 57 + HA ALA 57 OK 73 73 100 100 2.8-2.8 3.0=100 ! H LYS 58 - HA ALA 57 far 0 100 0 - 3.5-3.5 H ILE 61 - HA ALA 62 far 0 24 0 - 5.3-5.4 QD PHE 10 - HA ALA 62 far 0 29 0 - 7.5-7.9 H ILE 61 - HA ALA 57 far 0 61 0 - 7.8-7.9 H LYS 58 - HA ALA 62 far 0 48 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (4.04, 1.44, 18.21 ppm; 3.19 A increased from 3.00 A): 1 out of 1 assignment used, quality = 0.98: * HA GLU 54 + QB ALA 57 OK 98 100 100 98 2.8-3.2 1622=90, 1621/6740=39...(8) Violated in 2 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (6.98, 1.44, 18.21 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 57 + QB ALA 57 OK 100 100 100 100 2.0-2.1 6740=100, 1621/1744=19...(12) H LYS 58 - QB ALA 57 far 0 73 0 - 2.6-2.9 H ILE 61 - QB ALA 57 far 0 100 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 1746 from cnoeabs.peaks (4.17, 1.44, 18.21 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 57 + QB ALA 57 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1747 from cnoeabs.peaks (1.44, 1.44, 18.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 57 + QB ALA 57 OK 100 100 - 100 Peak 1748 from cnoeabs.peaks (7.01, 1.44, 18.21 ppm; 2.74 A): 2 out of 4 assignments used, quality = 0.96: * H LYS 58 + QB ALA 57 OK 86 100 90 95 2.6-2.9 6745=87, 6749/9543=32...(6) H ALA 57 + QB ALA 57 OK 70 73 100 95 2.0-2.1 2.9=81, 4.5/6745=21...(12) H ILE 61 - QB ALA 57 far 0 61 0 - 7.0-7.1 QD PHE 10 - QB ALA 57 far 0 73 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1749 from cnoeabs.peaks (7.01, 4.11, 53.53 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 58 + HA LYS 58 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 61 - HA LYS 58 far 0 61 0 - 4.6-4.6 H ALA 57 - HA LYS 58 far 0 73 0 - 5.2-5.3 QD PHE 10 - HA LYS 58 far 0 73 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1750 from cnoeabs.peaks (4.11, 4.11, 53.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 58 + HA LYS 58 OK 100 100 - 100 Peak 1751 from cnoeabs.peaks (0.35, 4.11, 53.53 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HA LYS 58 OK 100 100 100 100 2.5-2.5 3.0=100 QG2 ILE 61 - HA LYS 58 far 0 98 0 - 6.0-6.0 QD2 LEU 55 - HA LYS 58 far 0 92 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (1.55, 4.11, 53.53 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HA LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 36 - HA LYS 58 far 0 98 0 - 7.9-8.2 QB ALA 62 - HA LYS 58 far 0 88 0 - 9.4-9.4 HB2 ARG 66 - HA LYS 58 far 0 65 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (1.28, 4.11, 53.53 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 58 + HA LYS 58 OK 100 100 100 100 2.5-2.6 4.0=89, 1.8/1754=83...(22) HB ILE 61 - HA LYS 58 far 0 99 0 - 4.8-4.9 Violated in 0 structures by 0.00 A. Peak 1754 from cnoeabs.peaks (1.47, 4.11, 53.53 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 58 + HA LYS 58 OK 100 100 100 100 3.0-3.1 4.0=67, 1.8/1753=63...(21) QB ALA 57 - HA LYS 58 far 0 85 0 - 3.7-3.8 Violated in 0 structures by 0.00 A. Peak 1755 from cnoeabs.peaks (1.62, 4.11, 53.53 ppm; 4.86 A increased from 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HA LYS 58 OK 100 100 100 100 4.7-4.8 1805=100, 1807/3.0=94...(20) HB2 LEU 55 - HA LYS 58 far 0 95 0 - 8.0-8.2 HB2 ARG 66 - HA LYS 58 far 0 73 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1756 from cnoeabs.peaks (1.36, 4.11, 53.53 ppm; 4.51 A increased from 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HA LYS 58 OK 100 100 100 100 4.3-4.4 1816=100, 3.0/1754=81...(22) Violated in 0 structures by 0.00 A. Peak 1760 from cnoeabs.peaks (7.01, 0.35, 29.76 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 58 + HB2 LYS 58 OK 100 100 100 100 3.6-3.6 3.7=100 H ILE 61 + HB2 LYS 58 OK 61 61 100 99 3.2-3.2 6801=60, 5.0/1942=60...(8) H ALA 57 - HB2 LYS 58 far 0 73 0 - 6.1-6.3 QD PHE 10 - HB2 LYS 58 far 0 73 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (4.11, 0.35, 29.76 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.5-2.5 3.0=100 HB THR 8 - HB2 LYS 58 far 0 85 0 - 8.5-8.8 HA ASP 53 - HB2 LYS 58 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1762 from cnoeabs.peaks (0.35, 0.35, 29.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 58 + HB2 LYS 58 OK 100 100 - 100 Peak 1763 from cnoeabs.peaks (1.55, 0.35, 29.76 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 36 - HB2 LYS 58 far 0 98 0 - 6.5-6.8 QB ALA 62 - HB2 LYS 58 far 0 88 0 - 7.8-7.8 HB2 ARG 66 - HB2 LYS 58 far 0 65 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (1.28, 0.35, 29.76 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.9-2.9 3.0=100 HB ILE 61 + HB2 LYS 58 OK 99 99 100 100 3.4-3.5 1941/1942=86...(16) Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (1.47, 0.35, 29.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 2.2-2.2 3.0=100 QB ALA 57 - HB2 LYS 58 far 0 85 0 - 5.2-5.3 HB2 LEU 36 - HB2 LYS 58 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (1.62, 0.35, 29.76 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HB2 LYS 58 OK 100 100 100 100 3.1-3.2 3.6=100 HB2 LEU 55 - HB2 LYS 58 far 0 95 0 - 7.3-7.6 HB2 ARG 66 - HB2 LYS 58 far 0 73 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (1.36, 0.35, 29.76 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HB2 LYS 58 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1771 from cnoeabs.peaks (7.01, 1.55, 29.76 ppm; 4.02 A): 2 out of 11 assignments used, quality = 1.00: * H LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.4-2.5 3.7=100 H ILE 61 + HB3 LYS 58 OK 60 61 100 98 3.5-3.6 9618=60, 6801/1.8=55...(10) HE21 GLN 81 - HB3 LYS 84 far 7 44 15 - 3.1-7.6 H ALA 57 - HB3 LYS 58 far 0 73 0 - 4.8-4.9 QD PHE 10 - HB2 ARG 66 far 0 40 0 - 6.8-7.4 H ALA 57 - HB2 ARG 66 far 0 40 0 - 7.0-7.5 QE PHE 99 - HG13 ILE 77 far 0 32 0 - 7.1-7.3 QD PHE 10 - HB3 LYS 58 far 0 73 0 - 7.1-7.6 H LYS 58 - HB2 ARG 66 far 0 64 0 - 7.2-7.7 H ILE 61 - HB2 ARG 66 far 0 32 0 - 7.7-8.1 HE21 GLN 81 - HG13 ILE 77 far 0 58 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (4.11, 1.55, 29.76 ppm; 4.65 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 58 + HB3 LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASP 53 - HB2 ARG 66 far 0 64 0 - 7.3-8.1 HA ASP 53 - HB3 LYS 58 far 0 100 0 - 8.3-9.1 HB THR 8 - HB3 LYS 58 far 0 85 0 - 9.1-9.5 HA LYS 58 - HB2 ARG 66 far 0 64 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (0.35, 1.55, 29.76 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 61 + HB2 ARG 66 OK 60 60 100 100 3.0-3.4 8371=89, 8370/1.8=54...(12) QG2 ILE 61 - HB3 LYS 58 far 0 98 0 - 3.8-3.9 QD2 LEU 55 - HB3 LYS 58 far 0 92 0 - 4.0-4.4 QD2 LEU 55 - HB2 ARG 66 far 0 54 0 - 4.1-4.5 HB2 LYS 58 - HB2 ARG 66 far 0 64 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (1.55, 1.55, 29.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HB3 LYS 58 OK 100 100 - 100 HG13 ILE 77 + HG13 ILE 77 OK 53 53 - 100 HB2 ARG 66 + HB2 ARG 66 OK 35 35 - 100 HB3 LYS 84 + HB3 LYS 84 OK 27 27 - 100 Peak 1775 from cnoeabs.peaks (1.28, 1.55, 29.76 ppm; 3.85 A): 3 out of 8 assignments used, quality = 1.00: * HG2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.7-2.8 3.0=100 HB ILE 61 + HB3 LYS 58 OK 99 99 100 100 2.6-2.7 9619=65, 1941/8377=59...(19) HG2 ARG 66 + HB2 ARG 66 OK 62 62 100 100 2.3-2.5 2.9=100 HB ILE 61 - HB2 ARG 66 far 0 63 0 - 5.6-6.0 HG12 ILE 67 - HB2 ARG 66 far 0 39 0 - 6.7-6.8 HD2 LYS 52 - HB2 ARG 66 far 0 34 0 - 8.1-9.3 HG2 ARG 66 - HB3 LYS 58 far 0 99 0 - 8.7-9.2 HG2 LYS 58 - HB2 ARG 66 far 0 64 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (1.47, 1.55, 29.76 ppm; 4.29 A): 3 out of 13 assignments used, quality = 1.00: * HG3 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.9-2.9 3.0=100 HB ILE 77 + HG13 ILE 77 OK 63 63 100 100 2.5-2.5 3.0=100 HG LEU 70 + HB2 ARG 66 OK 29 31 100 93 4.0-4.3 ~9710=45, ~8470=44...(11) QB ALA 47 - HG13 ILE 77 poor 9 31 30 - 4.3-4.6 QB ALA 57 - HB3 LYS 58 far 0 85 0 - 4.6-4.6 HB3 LEU 51 - HB2 ARG 66 far 0 56 0 - 7.3-7.8 HB3 LEU 51 - HG13 ILE 77 far 0 55 0 - 7.7-8.2 QB ALA 57 - HB2 ARG 66 far 0 48 0 - 7.9-8.3 HB2 LEU 36 - HB3 LYS 58 far 0 99 0 - 8.3-8.5 HG2 PRO 43 - HB3 LYS 84 far 0 45 0 - 9.1-10.8 HG3 LYS 58 - HB2 ARG 66 far 0 64 0 - 9.3-9.7 QB ALA 45 - HG13 ILE 77 far 0 63 0 - 9.8-10.1 HG LEU 70 - HG13 ILE 77 far 0 31 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1777 from cnoeabs.peaks (1.62, 1.55, 29.76 ppm; 3.48 A): 2 out of 10 assignments used, quality = 1.00: * HD2 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.7-2.8 3.6=88, 1.8/1818=72...(20) HB2 LEU 55 + HB2 ARG 66 OK 53 57 100 94 2.5-3.0 1666/1.8=20, ~9495=18...(23) HG13 ILE 67 - HB2 ARG 66 far 0 51 0 - 4.9-5.0 HB2 LEU 55 - HB3 LYS 58 far 0 95 0 - 5.5-5.8 HB2 LEU 70 - HB2 ARG 66 far 0 58 0 - 6.3-6.7 HB2 ARG 66 - HB3 LYS 58 far 0 73 0 - 6.8-7.2 HD2 LYS 58 - HB2 ARG 66 far 0 64 0 - 7.5-8.1 HB3 PRO 43 - HB3 LYS 84 far 0 41 0 - 8.7-10.1 HB2 LEU 70 - HG13 ILE 77 far 0 58 0 - 8.9-9.4 HB3 PRO 43 - HG13 ILE 77 far 0 53 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1778 from cnoeabs.peaks (1.36, 1.55, 29.76 ppm; 4.66 A): 3 out of 8 assignments used, quality = 1.00: * HD3 LYS 58 + HB3 LYS 58 OK 100 100 100 100 2.1-2.2 3.6=100 HD3 LYS 84 + HB3 LYS 84 OK 47 47 100 100 2.4-4.2 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 45 45 100 100 2.2-3.0 3.0=100 HB3 LYS 52 - HB2 ARG 66 far 0 37 0 - 5.5-7.7 HG LEU 83 - HB3 LYS 84 far 0 47 0 - 5.8-7.5 HD3 LYS 58 - HB2 ARG 66 far 0 64 0 - 6.6-7.0 QB ALA 64 - HB2 ARG 66 far 0 59 0 - 7.6-7.7 HB2 LYS 88 - HB3 LYS 84 far 0 32 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (7.01, 1.28, 23.86 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.5-2.7 6749=100, 6748/3.0=68...(19) H ALA 57 - HG2 LYS 58 far 0 73 0 - 4.6-4.9 H ILE 61 - HG2 LYS 58 far 0 61 0 - 5.9-5.9 QD PHE 10 - HG2 LYS 58 far 0 73 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (4.11, 1.28, 23.86 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.5-2.6 4.0=100 HA ASP 53 - HG2 LYS 58 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (0.35, 1.28, 23.86 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.9-2.9 3.0=100 QD2 LEU 55 - HG2 LYS 58 far 0 92 0 - 4.8-5.2 QG2 ILE 61 - HG2 LYS 58 far 0 98 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 1785 from cnoeabs.peaks (1.55, 1.28, 23.86 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.7-2.8 3.0=100 HG LEU 36 - HG2 LYS 58 far 0 98 0 - 5.6-6.0 HB2 ARG 66 - HG2 LYS 58 far 0 65 0 - 8.8-9.2 QB ALA 62 - HG2 LYS 58 far 0 88 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 1786 from cnoeabs.peaks (1.28, 1.28, 23.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 58 + HG2 LYS 58 OK 100 100 - 100 Peak 1787 from cnoeabs.peaks (1.47, 1.28, 23.86 ppm; 2.85 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 57 - HG2 LYS 58 far 0 85 0 - 3.1-3.3 HB2 LEU 36 - HG2 LYS 58 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (1.62, 1.28, 23.86 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HG2 LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 55 - HG2 LYS 58 far 0 95 0 - 6.9-7.2 HB2 ARG 66 - HG2 LYS 58 far 0 73 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1789 from cnoeabs.peaks (1.36, 1.28, 23.86 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (2.86, 1.28, 23.86 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HG2 LYS 58 OK 100 100 100 100 2.2-3.0 1830=100, 1831/1.8=88...(13) Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (3.00, 1.28, 23.86 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HG2 LYS 58 OK 100 100 100 100 3.0-3.6 3.9=100 HB2 TRP 60 - HG2 LYS 58 far 0 61 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (7.01, 1.47, 23.86 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 58 + HG3 LYS 58 OK 100 100 100 100 3.9-4.0 6749/1.8=93, 6748/3.0=77...(16) H ILE 61 - HG3 LYS 58 far 0 61 0 - 5.4-5.5 HE21 GLN 81 - HG2 PRO 43 far 0 84 0 - 5.7-11.2 H ALA 57 - HG3 LYS 58 far 0 73 0 - 6.2-6.4 QD PHE 10 - HG3 LYS 58 far 0 73 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (4.11, 1.47, 23.86 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 58 + HG3 LYS 58 OK 100 100 100 100 3.0-3.1 4.0=100 HB THR 8 - HG3 LYS 58 far 0 85 0 - 9.1-9.4 HA ASP 53 - HG3 LYS 58 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1795 from cnoeabs.peaks (0.35, 1.47, 23.86 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.2-2.2 3.0=100 QD2 LEU 55 - HG3 LYS 58 far 0 92 0 - 5.0-5.4 QG2 ILE 61 - HG3 LYS 58 far 0 98 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 1796 from cnoeabs.peaks (1.55, 1.47, 23.86 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.9-2.9 3.0=100 HG2 ARG 44 - HG2 PRO 43 far 0 79 0 - 3.8-6.1 HG3 ARG 44 - HG2 PRO 43 far 0 81 0 - 3.9-6.2 HG LEU 36 - HG3 LYS 58 far 0 98 0 - 5.2-5.6 HB3 LYS 84 - HG2 PRO 43 far 0 55 0 - 9.1-10.8 QB ALA 62 - HG3 LYS 58 far 0 88 0 - 9.2-9.4 HB2 ARG 66 - HG3 LYS 58 far 0 65 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (1.28, 1.47, 23.86 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 61 - HG3 LYS 58 far 0 99 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 1798 from cnoeabs.peaks (1.47, 1.47, 23.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 58 + HG3 LYS 58 OK 100 100 - 100 HG2 PRO 43 + HG2 PRO 43 OK 85 85 - 100 Peak 1799 from cnoeabs.peaks (1.62, 1.47, 23.86 ppm; 3.26 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PRO 43 + HG2 PRO 43 OK 79 79 100 100 3.0-3.0 2.3=100 HB2 ARG 44 - HG2 PRO 43 far 0 90 0 - 5.1-5.8 HB2 LEU 55 - HG3 LYS 58 far 0 95 0 - 7.8-8.0 HB2 ARG 66 - HG3 LYS 58 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (1.36, 1.47, 23.86 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 84 - HG2 PRO 43 far 0 88 0 - 7.2-10.5 HG3 LYS 84 - HG2 PRO 43 far 0 85 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 1801 from cnoeabs.peaks (2.86, 1.47, 23.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.7-3.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 1802 from cnoeabs.peaks (3.00, 1.47, 23.86 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 58 + HG3 LYS 58 OK 100 100 100 100 2.9-3.9 3.9=100 HD2 ARG 44 - HG2 PRO 43 poor 14 55 25 - 3.1-7.4 HD3 ARG 44 - HG2 PRO 43 far 3 57 5 - 4.1-7.1 HB2 TRP 60 - HG3 LYS 58 far 0 61 0 - 6.2-6.2 HB3 PHE 41 - HG2 PRO 43 far 0 73 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (7.01, 1.62, 28.83 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 58 + HD2 LYS 58 OK 100 100 100 100 4.1-4.4 6751=100, 6752/1.8=94...(16) QD PHE 10 - HD2 LYS 58 far 0 73 0 - 5.6-6.1 H ILE 61 - HD2 LYS 58 far 0 61 0 - 5.6-5.7 H ALA 57 - HD2 LYS 58 far 0 73 0 - 6.1-6.5 QD PHE 10 - HG13 ILE 67 far 0 55 0 - 9.1-9.7 H ALA 57 - HB2 GLN 50 far 0 68 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1805 from cnoeabs.peaks (4.11, 1.62, 28.83 ppm; 4.82 A increased from 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 58 + HD2 LYS 58 OK 100 100 100 100 4.7-4.8 1755=98, 3.0/1807=94...(20) HA ASP 53 - HB2 GLN 50 far 0 97 0 - 7.6-8.1 HB THR 8 - HD2 LYS 58 far 0 85 0 - 8.2-8.5 HA ASP 53 - HD2 LYS 58 far 0 100 0 - 9.6-10.2 HA VAL 6 - HD3 LYS 31 far 0 96 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 1806 from cnoeabs.peaks (0.35, 1.62, 28.83 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 58 + HD2 LYS 58 OK 100 100 100 100 3.1-3.2 3.6=100 QD2 LEU 55 + HD2 LYS 58 OK 91 92 100 99 3.3-3.7 1839/3.0=51...(13) QG2 ILE 61 - HD2 LYS 58 far 0 98 0 - 4.9-5.2 QG2 ILE 61 - HG13 ILE 67 far 0 79 0 - 5.5-5.8 QD2 LEU 55 - HB2 GLN 50 far 0 87 0 - 7.8-8.3 QD2 LEU 55 - HG13 ILE 67 far 0 72 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 1807 from cnoeabs.peaks (1.55, 1.62, 28.83 ppm; 2.98 A increased from 2.51 A): 1 out of 8 assignments used, quality = 0.98: * HB3 LYS 58 + HD2 LYS 58 OK 98 100 100 98 2.7-2.8 3.6=55, 1818/1.8=53...(20) HG LEU 36 - HD2 LYS 58 far 0 98 0 - 3.4-3.7 HB2 ARG 66 - HG13 ILE 67 far 0 49 0 - 4.9-5.0 QB ALA 62 - HG13 ILE 67 far 0 69 0 - 6.3-6.4 HB2 ARG 66 - HD2 LYS 58 far 0 65 0 - 7.5-8.1 QB ALA 62 - HD2 LYS 58 far 0 88 0 - 8.4-8.5 QB ALA 73 - HB2 GLN 50 far 0 75 0 - 8.4-8.7 QB ALA 73 - HG13 ILE 67 far 0 61 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (1.28, 1.62, 28.83 ppm; 2.81 A): 2 out of 8 assignments used, quality = 0.81: HG2 ARG 66 + HG13 ILE 67 OK 59 81 80 91 2.5-3.2 11166/2.1=47, 2054=26...(14) HG12 ILE 67 + HG13 ILE 67 OK 53 53 100 100 1.8-1.8 1.8=100 ! HG2 LYS 58 - HD2 LYS 58 far 0 100 0 - 3.0-3.0 HB ILE 61 - HD2 LYS 58 far 0 99 0 - 4.7-4.9 HD2 LYS 52 - HB2 GLN 50 far 0 58 0 - 8.4-9.4 HB ILE 61 - HG13 ILE 67 far 0 82 0 - 8.8-9.1 HD2 LYS 52 - HG13 ILE 67 far 0 47 0 - 9.4-11.0 HG2 ARG 66 - HD2 LYS 58 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (1.47, 1.62, 28.83 ppm; 2.62 A): 1 out of 9 assignments used, quality = 0.97: * HG3 LYS 58 + HD2 LYS 58 OK 97 100 100 97 2.3-2.4 3.0=70, 1831/3.0=31...(14) QB ALA 47 - HB2 GLN 50 far 0 55 0 - 5.2-5.6 QB ALA 45 - HB2 GLN 50 far 0 97 0 - 5.3-5.6 QB ALA 57 - HD2 LYS 58 far 0 85 0 - 5.3-5.5 HB2 LEU 36 - HD2 LYS 58 far 0 99 0 - 5.6-5.8 HB3 LEU 51 - HB2 GLN 50 far 0 89 0 - 5.6-5.8 HG LEU 70 - HG13 ILE 67 far 0 44 0 - 6.3-6.7 QB ALA 57 - HB2 GLN 50 far 0 80 0 - 8.4-8.9 HG LEU 70 - HB2 GLN 50 far 0 55 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1810 from cnoeabs.peaks (1.62, 1.62, 28.83 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HD2 LYS 58 + HD2 LYS 58 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 98 98 - 100 HD2 LYS 31 + HD2 LYS 31 OK 98 98 - 100 HB2 GLN 50 + HB2 GLN 50 OK 97 97 - 100 HG13 ILE 67 + HG13 ILE 67 OK 69 69 - 100 Peak 1811 from cnoeabs.peaks (1.36, 1.62, 28.83 ppm; 2.51 A): 3 out of 8 assignments used, quality = 1.00: * HD3 LYS 58 + HD2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 31 + HD2 LYS 31 OK 42 96 45 98 2.2-2.9 3.0=61, 839/3.6=26...(32) HG3 LYS 31 + HD3 LYS 31 OK 37 96 40 98 2.2-2.9 3.0=61, 839/3.6=26...(32) QB ALA 64 - HG13 ILE 67 far 0 78 0 - 5.0-5.2 HB3 LYS 52 - HB2 GLN 50 far 0 64 0 - 6.9-8.5 HB3 LYS 52 - HG13 ILE 67 far 0 52 0 - 8.0-10.4 QB ALA 3 - HD2 LYS 31 far 0 82 0 - 8.7-22.7 QB ALA 3 - HG13 ILE 67 far 0 67 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (2.86, 1.62, 28.83 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 58 - HB2 GLN 50 far 0 97 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (3.00, 1.62, 28.83 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 58 + HD2 LYS 58 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 ASN 68 - HG13 ILE 67 far 0 84 0 - 6.4-6.5 HB2 ASN 68 - HG13 ILE 67 far 0 84 0 - 6.7-6.8 HB2 TRP 60 - HD2 LYS 58 far 0 61 0 - 7.3-7.5 HB3 PHE 41 - HB2 GLN 50 far 0 81 0 - 9.2-10.6 HE3 LYS 58 - HB2 GLN 50 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1815 from cnoeabs.peaks (7.01, 1.36, 28.83 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.7-3.1 6752=100, 6749/3.0=80...(17) H ALA 57 - HD3 LYS 58 far 0 73 0 - 4.4-4.8 H ILE 61 - HD3 LYS 58 far 0 61 0 - 5.5-5.7 QD PHE 10 - HD3 LYS 58 far 0 73 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 1816 from cnoeabs.peaks (4.11, 1.36, 28.83 ppm; 4.50 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 58 + HD3 LYS 58 OK 100 100 100 100 4.3-4.4 1756=99, 1754/3.0=81...(22) HA ASP 53 - HD3 LYS 58 far 0 100 0 - 7.8-8.5 HB THR 8 - HD3 LYS 58 far 0 85 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (0.35, 1.36, 28.83 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 58 + HD3 LYS 58 OK 99 100 100 99 3.3-3.5 3.6=99 QD2 LEU 55 + HD3 LYS 58 OK 90 92 100 98 2.6-3.1 1839/3.0=49, 1828/3.0=44...(11) QG2 ILE 61 - HD3 LYS 58 far 0 98 0 - 4.4-4.6 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (1.55, 1.36, 28.83 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.1-2.2 3.6=89, 1807/1.8=85...(23) HG LEU 36 - HD3 LYS 58 far 0 98 0 - 4.1-4.3 HB2 ARG 66 - HD3 LYS 58 far 0 65 0 - 6.6-7.0 QB ALA 62 - HD3 LYS 58 far 0 88 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1819 from cnoeabs.peaks (1.28, 1.36, 28.83 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.5-2.6 3.0=100 HB ILE 61 - HD3 LYS 58 far 0 99 0 - 4.2-4.4 HG2 ARG 66 - HD3 LYS 58 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (1.47, 1.36, 28.83 ppm; 3.07 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 57 - HD3 LYS 58 far 0 85 0 - 4.1-4.4 HB2 LEU 36 - HD3 LYS 58 far 0 99 0 - 6.8-6.9 HG LEU 70 - HD3 LYS 58 far 0 59 0 - 9.2-9.6 HB3 LEU 51 - HD3 LYS 58 far 0 94 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (1.62, 1.36, 28.83 ppm; 2.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 - HD3 LYS 58 far 0 95 0 - 4.9-5.1 HB2 ARG 66 - HD3 LYS 58 far 0 73 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (1.36, 1.36, 28.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 58 + HD3 LYS 58 OK 100 100 - 100 Peak 1823 from cnoeabs.peaks (2.86, 1.36, 28.83 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (3.00, 1.36, 28.83 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HD3 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 TRP 60 - HD3 LYS 58 far 0 61 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 1826 from cnoeabs.peaks (7.01, 2.86, 42.32 ppm; 5.37 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 58 + HE2 LYS 58 OK 100 100 100 100 3.7-5.0 6753=100, 6749/1830=93...(13) H ALA 57 + HE2 LYS 58 OK 51 73 75 93 4.8-6.7 4.5/6753=58...(5) QD PHE 10 - HE2 LYS 58 far 0 73 0 - 6.9-8.3 H ILE 61 - HE2 LYS 58 far 0 61 0 - 7.5-7.7 QE PHE 99 - HE3 LYS 88 far 0 28 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1828 from cnoeabs.peaks (0.35, 2.86, 42.32 ppm; 4.32 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 55 + HE2 LYS 58 OK 92 92 100 100 3.9-4.3 1839/1.8=84, 9499=70...(12) ! HB2 LYS 58 - HE2 LYS 58 far 0 100 0 - 4.6-4.7 QG2 ILE 61 - HE2 LYS 58 far 0 98 0 - 6.5-6.9 Violated in 1 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (1.55, 2.86, 42.32 ppm; 3.22 A): 4 out of 11 assignments used, quality = 0.84: HD2 LYS 88 + HE2 LYS 88 OK 38 38 100 100 2.6-2.9 3.0=100 HD3 LYS 88 + HE2 LYS 88 OK 38 38 100 100 2.7-3.0 3.0=100 HD2 LYS 88 + HE3 LYS 88 OK 35 35 100 100 2.2-2.3 3.0=100 HD3 LYS 88 + HE3 LYS 88 OK 35 35 100 100 2.6-2.9 3.0=100 HG LEU 36 - HE2 LYS 58 poor 20 98 20 - 3.1-4.4 ! HB3 LYS 58 - HE2 LYS 58 far 0 100 0 - 4.1-4.5 HB3 LEU 83 - HE2 LYS 88 far 0 61 0 - 7.2-7.9 HB3 LEU 83 - HE3 LYS 88 far 0 57 0 - 7.2-7.5 HB2 ARG 66 - HE2 LYS 58 far 0 65 0 - 8.7-9.8 HB3 LYS 84 - HE2 LYS 88 far 0 34 0 - 9.5-10.9 HB3 LYS 84 - HE3 LYS 88 far 0 32 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (1.28, 2.86, 42.32 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.2-3.0 1.8/1831=75, 1790=70...(13) HB ILE 61 - HE2 LYS 58 far 0 99 0 - 6.5-6.9 HB3 LYS 98 - HE3 LYS 88 far 0 39 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (1.47, 2.86, 42.32 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.7-3.2 1.8/1830=68, 1809/3.0=65...(15) QB ALA 57 - HE2 LYS 58 far 0 85 0 - 3.5-5.0 HB2 LEU 36 - HE2 LYS 58 far 0 99 0 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 1832 from cnoeabs.peaks (1.62, 2.86, 42.32 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 55 - HE2 LYS 58 far 0 95 0 - 6.5-7.6 HB2 ARG 66 - HE2 LYS 58 far 0 73 0 - 8.7-9.8 HB2 GLN 50 - HE2 LYS 58 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1833 from cnoeabs.peaks (1.36, 2.86, 42.32 ppm; 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LYS 88 - HE2 LYS 88 far 0 40 0 - 4.1-4.6 HB2 LYS 88 - HE3 LYS 88 far 0 37 0 - 4.5-4.9 HG LEU 83 - HE3 LYS 88 far 0 55 0 - 6.0-6.4 HG LEU 83 - HE2 LYS 88 far 0 59 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 1834 from cnoeabs.peaks (2.86, 2.86, 42.32 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 58 + HE2 LYS 58 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 55 55 - 100 HE3 LYS 88 + HE3 LYS 88 OK 48 48 - 100 Peak 1835 from cnoeabs.peaks (3.00, 2.86, 42.32 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HE2 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 60 - HE2 LYS 58 far 0 61 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (7.01, 3.00, 42.32 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 58 + HE3 LYS 58 OK 100 100 100 100 4.6-5.0 6752/3.0=87...(12) H ALA 57 - HE3 LYS 58 far 0 73 0 - 5.7-6.5 QD PHE 10 - HE3 LYS 58 far 0 73 0 - 6.1-7.2 H ILE 61 - HE3 LYS 58 far 0 61 0 - 7.7-7.9 Violated in 2 structures by 0.00 A. Peak 1839 from cnoeabs.peaks (0.35, 3.00, 42.32 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 55 + HE3 LYS 58 OK 87 92 95 99 2.7-4.2 1828/1.8=68...(11) ! HB2 LYS 58 - HE3 LYS 58 far 0 100 0 - 4.8-5.3 QG2 ILE 61 - HE3 LYS 58 far 0 98 0 - 6.1-6.9 Violated in 1 structures by 0.01 A. Peak 1840 from cnoeabs.peaks (1.55, 3.00, 42.32 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.97: HG LEU 36 + HE3 LYS 58 OK 97 98 100 100 2.2-3.0 2.1/8242=68, 2.1/9554=56...(14) HG2 ARG 44 - HB3 PHE 41 far 10 66 15 - 3.4-5.5 HG3 ARG 44 - HB3 PHE 41 far 7 68 10 - 3.1-5.6 ! HB3 LYS 58 - HE3 LYS 58 far 0 100 0 - 4.4-4.6 HB2 ARG 66 - HE3 LYS 58 far 0 65 0 - 8.0-9.5 HG LEU 109 - HB3 PHE 41 far 0 68 0 - 9.7-27.7 QB ALA 62 - HE3 LYS 58 far 0 88 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (1.28, 3.00, 42.32 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 3.0-3.6 3.9=79, 1830/1.8=78...(11) HB ILE 61 - HE3 LYS 58 far 0 99 0 - 6.5-6.9 Violated in 1 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (1.47, 3.00, 42.32 ppm; 4.09 A increased from 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.9-3.9 3.9=100 QB ALA 45 + HB3 PHE 41 OK 31 78 55 74 3.3-4.4 9261/4.0=42...(3) QB ALA 57 - HE3 LYS 58 far 0 85 0 - 4.7-5.0 HB2 LEU 36 - HE3 LYS 58 far 0 99 0 - 5.1-5.7 QB ALA 47 - HB3 PHE 41 far 0 39 0 - 6.1-6.4 HG2 PRO 43 - HB3 PHE 41 far 0 72 0 - 7.4-8.6 HB3 LEU 51 - HE3 LYS 58 far 0 94 0 - 9.4-11.1 HG LEU 70 - HE3 LYS 58 far 0 59 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1843 from cnoeabs.peaks (1.62, 3.00, 42.32 ppm; 3.29 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 44 + HB3 PHE 41 OK 66 78 100 85 2.6-3.2 1.8/10902=38, 10899=33...(9) HB2 LEU 55 - HE3 LYS 58 far 0 95 0 - 5.9-7.4 HB2 ARG 66 - HE3 LYS 58 far 0 73 0 - 8.0-9.5 HB3 PRO 43 - HB3 PHE 41 far 0 66 0 - 8.3-9.3 HB2 GLN 50 - HB3 PHE 41 far 0 77 0 - 9.2-10.6 HB2 GLN 50 - HE3 LYS 58 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1844 from cnoeabs.peaks (1.36, 3.00, 42.32 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HD3 LYS 58 + HE3 LYS 58 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 17 - HB3 PHE 41 far 0 64 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (2.86, 3.00, 42.32 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 58 + HE3 LYS 58 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (3.00, 3.00, 42.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 58 + HE3 LYS 58 OK 100 100 - 100 HB3 PHE 41 + HB3 PHE 41 OK 61 61 - 100 Peak 1849 from cnoeabs.peaks (4.21, 4.21, 57.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 59 + HA HIS 59 OK 100 100 - 100 Peak 1850 from cnoeabs.peaks (3.18, 4.21, 57.89 ppm; 3.16 A increased from 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HA HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 HIS 59 + HA HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1851 from cnoeabs.peaks (3.18, 4.21, 57.89 ppm; 3.16 A increased from 2.81 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HA HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 HIS 59 + HA HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1852 from cnoeabs.peaks (7.12, 4.21, 57.89 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.85: * HD2 HIS 59 + HA HIS 59 OK 85 100 85 100 2.4-4.5 5632=100 Violated in 4 structures by 0.03 A. Peak 1854 from cnoeabs.peaks (6.88, 4.21, 57.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 60 + HA HIS 59 OK 100 100 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (4.21, 3.18, 29.86 ppm; 3.05 A increased from 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 59 + HB2 HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 59 + HB3 HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 62 - HB3 HIS 59 far 0 88 0 - 8.3-9.1 HA ALA 62 - HB2 HIS 59 far 0 88 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 Peak 1858 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Reference assignment not found: HB3 HIS 59 - HB2 HIS 59 Peak 1859 from cnoeabs.peaks (7.12, 3.18, 29.86 ppm; 4.04 A increased from 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 59 + HB2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HD2 HIS 59 + HB3 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 1861 from cnoeabs.peaks (6.88, 3.18, 29.86 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.99: * H TRP 60 + HB2 HIS 59 OK 92 100 100 92 3.1-4.2 4.6=80, 6777/1.8=38...(4) H TRP 60 + HB3 HIS 59 OK 91 100 100 91 3.0-4.1 4.6=80, 6776/1.8=38 Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (4.21, 3.18, 29.86 ppm; 3.05 A increased from 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 59 + HB3 HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 59 + HB2 HIS 59 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 62 - HB3 HIS 59 far 0 88 0 - 8.3-9.1 HA ALA 62 - HB2 HIS 59 far 0 88 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1864 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Reference assignment not found: HB2 HIS 59 - HB3 HIS 59 Peak 1865 from cnoeabs.peaks (3.18, 3.18, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HB3 HIS 59 OK 100 100 - 100 HB2 HIS 59 + HB2 HIS 59 OK 100 100 - 100 Peak 1866 from cnoeabs.peaks (7.12, 3.18, 29.86 ppm; 4.04 A increased from 3.80 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 59 + HB3 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HD2 HIS 59 + HB2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (6.88, 3.18, 29.86 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.99: H TRP 60 + HB2 HIS 59 OK 92 100 100 92 3.1-4.2 4.6=80, 6777/1.8=38...(4) * H TRP 60 + HB3 HIS 59 OK 91 100 100 91 3.0-4.1 4.6=80, 6776/1.8=38 Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (6.88, 4.51, 55.39 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * H TRP 60 + HA TRP 60 OK 100 100 100 100 2.9-2.9 3.0=100 HH2 TRP 80 - HA GLN 89 far 0 75 0 - 9.5-12.4 H ASP 65 - HA TRP 60 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1870 from cnoeabs.peaks (4.51, 4.51, 55.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA TRP 60 + HA TRP 60 OK 100 100 - 100 HA GLN 89 + HA GLN 89 OK 74 74 - 100 Peak 1871 from cnoeabs.peaks (2.97, 4.51, 55.39 ppm; 2.63 A increased from 2.48 A): 1 out of 3 assignments used, quality = 0.93: * HB2 TRP 60 + HA TRP 60 OK 93 100 100 93 2.5-2.5 3.0=66, 1.8/1872=52...(7) HB3 ASP 82 - HA GLN 89 far 0 55 0 - 9.7-11.8 HE3 LYS 58 - HA TRP 60 far 0 65 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1872 from cnoeabs.peaks (3.58, 4.51, 55.39 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HA TRP 60 OK 100 100 100 100 2.4-2.4 3.0=100 HA GLU 56 - HA TRP 60 far 0 73 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1873 from cnoeabs.peaks (7.19, 4.51, 55.39 ppm; 4.59 A increased from 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + HA TRP 60 OK 100 100 100 100 4.3-4.3 4.5=100 HZ3 TRP 60 - HA TRP 60 far 0 84 0 - 6.8-6.8 HE21 GLN 27 - HA TRP 60 far 0 92 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (7.30, 4.51, 55.39 ppm; 4.58 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.99: * HE3 TRP 60 + HA TRP 60 OK 99 100 100 99 4.4-4.4 4.9=79, 4.2/1871=76...(5) HZ PHE 10 - HA TRP 60 far 0 92 0 - 6.8-7.1 QE PHE 79 - HA GLN 89 far 0 75 0 - 7.4-9.6 HE22 GLN 86 - HA GLN 89 far 0 54 0 - 7.9-9.4 H ASN 20 - HA GLN 89 far 0 72 0 - 8.8-11.1 HE3 TRP 80 - HA GLN 89 far 0 76 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1878 from cnoeabs.peaks (6.97, 4.51, 55.39 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + HA TRP 60 OK 100 100 100 100 3.2-3.3 3.6=100 HE22 GLN 19 - HA GLN 89 far 0 42 0 - 6.2-13.1 H LYS 58 - HA TRP 60 far 0 61 0 - 8.1-8.2 HD2 HIS 7 - HA TRP 60 far 0 96 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (6.88, 2.97, 27.89 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 60 + HB2 TRP 60 OK 100 100 100 100 2.6-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (4.51, 2.97, 27.89 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 60 + HB2 TRP 60 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (2.97, 2.97, 27.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 60 + HB2 TRP 60 OK 100 100 - 100 Peak 1882 from cnoeabs.peaks (3.58, 2.97, 27.89 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 60 + HB2 TRP 60 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (7.19, 2.97, 27.89 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD1 TRP 60 + HB2 TRP 60 OK 100 100 100 100 2.8-2.8 3.9=96, 1893/1.8=73...(6) HZ3 TRP 60 - HB2 TRP 60 far 0 84 0 - 6.3-6.3 HE21 GLN 27 - HB2 TRP 60 far 0 92 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (7.30, 2.97, 27.89 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HB2 TRP 60 OK 100 100 100 100 4.0-4.0 4.2=100 HZ PHE 10 - HB2 TRP 60 far 0 92 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 1888 from cnoeabs.peaks (6.97, 2.97, 27.89 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 61 + HB2 TRP 60 OK 100 100 100 100 4.3-4.4 4.3=100 H LYS 58 - HB2 TRP 60 far 0 61 0 - 8.0-8.1 HD2 HIS 7 - HB2 TRP 60 far 0 96 0 - 9.0-15.4 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (6.88, 3.58, 27.89 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 60 + HB3 TRP 60 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (4.51, 3.58, 27.89 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 60 + HB3 TRP 60 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (2.97, 3.58, 27.89 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + HB3 TRP 60 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 58 - HB3 TRP 60 far 0 65 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (3.58, 3.58, 27.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 60 + HB3 TRP 60 OK 100 100 - 100 Peak 1893 from cnoeabs.peaks (7.19, 3.58, 27.89 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: * HD1 TRP 60 + HB3 TRP 60 OK 99 100 100 99 3.9-3.9 3.9=99 HZ3 TRP 60 - HB3 TRP 60 far 0 84 0 - 4.9-4.9 HE21 GLN 27 - HB3 TRP 60 far 0 92 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 1894 from cnoeabs.peaks (7.30, 3.58, 27.89 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: * HE3 TRP 60 + HB3 TRP 60 OK 99 100 100 99 2.5-2.5 4.2=89, 1874/1872=50...(6) HZ PHE 10 - HB3 TRP 60 far 0 92 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (6.97, 3.58, 27.89 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 61 + HB3 TRP 60 OK 100 100 100 100 4.3-4.4 4.3=100 HD2 HIS 7 - HB3 TRP 60 far 0 96 0 - 7.5-13.7 H LYS 58 - HB3 TRP 60 far 0 61 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (6.97, 3.90, 61.22 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + HA ILE 61 OK 100 100 100 100 2.9-2.9 2.9=100 H LYS 58 - HA ILE 61 far 0 61 0 - 6.8-7.0 HD2 HIS 7 - HA ILE 61 far 0 96 0 - 8.3-13.8 H ALA 57 - HA ILE 61 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (3.90, 3.90, 61.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 61 + HA ILE 61 OK 100 100 - 100 Peak 1901 from cnoeabs.peaks (1.27, 3.90, 61.22 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB ILE 61 + HA ILE 61 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 58 - HA ILE 61 far 0 99 0 - 7.1-7.2 HG2 ARG 66 - HA ILE 61 far 0 94 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 1902 from cnoeabs.peaks (0.34, 3.90, 61.22 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + HA ILE 61 OK 100 100 100 100 2.7-2.7 1916=96, 6810/6808=54...(19) HB2 LYS 58 - HA ILE 61 far 0 98 0 - 4.6-4.7 QD2 LEU 55 - HA ILE 61 far 0 100 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 1903 from cnoeabs.peaks (0.04, 3.90, 61.22 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HA ILE 61 OK 100 100 100 100 2.5-2.5 3.8=70, 2.1/1905=64...(17) ! HG12 ILE 61 - HA ILE 61 far 0 100 0 - 3.6-3.6 Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (0.03, 3.90, 61.22 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HA ILE 61 OK 100 100 100 100 2.5-2.5 3.8=70, 2.1/1905=64...(16) HG12 ILE 61 - HA ILE 61 far 0 100 0 - 3.6-3.6 Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (0.10, 3.90, 61.22 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + HA ILE 61 OK 100 100 100 100 2.1-2.2 1940=81, 2.1/1903=67...(15) Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (9.34, 3.90, 61.22 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + HA ILE 61 OK 100 100 100 100 2.2-2.2 6808=100, 6810/1902=41...(12) Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (6.97, 1.27, 37.07 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 61 + HB ILE 61 OK 100 100 100 100 2.2-2.2 6800=100, 1915/2.1=59...(12) H LYS 58 - HB ILE 61 far 0 61 0 - 4.2-4.4 H ALA 57 - HB ILE 61 far 0 100 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (3.90, 1.27, 37.07 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 61 + HB ILE 61 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (1.27, 1.27, 37.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 61 + HB ILE 61 OK 100 100 - 100 Peak 1910 from cnoeabs.peaks (0.34, 1.27, 37.07 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 61 + HB ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 58 - HB ILE 61 far 0 98 0 - 3.4-3.5 QD2 LEU 55 - HB ILE 61 far 0 100 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (0.04, 1.27, 37.07 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HB ILE 61 OK 100 100 100 100 2.4-2.4 3.0=100 HG13 ILE 61 + HB ILE 61 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1912 from cnoeabs.peaks (0.03, 1.27, 37.07 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HB ILE 61 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 61 + HB ILE 61 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (0.10, 1.27, 37.07 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + HB ILE 61 OK 100 100 100 100 2.5-2.5 1941=100, 6804/6800=52...(13) Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (9.34, 1.27, 37.07 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + HB ILE 61 OK 100 100 100 100 4.3-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 1915 from cnoeabs.peaks (6.97, 0.34, 15.66 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + QG2 ILE 61 OK 100 100 100 100 3.5-3.5 6800/2.1=85, 4.0=80...(13) H LYS 58 - QG2 ILE 61 far 0 61 0 - 4.8-5.0 H ALA 57 - QG2 ILE 61 far 0 100 0 - 5.6-6.0 HD2 HIS 7 - QG2 ILE 61 far 0 96 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (3.90, 0.34, 15.66 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.7-2.7 1902=100, 6808/6810=55...(19) HA VAL 69 - QG2 ILE 61 far 0 65 0 - 8.3-8.6 HB3 SER 4 - QG2 ILE 61 far 0 71 0 - 8.4-19.0 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (1.27, 0.34, 15.66 ppm; 2.93 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 61 + QG2 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 66 - QG2 ILE 61 far 0 94 0 - 4.3-4.7 HG2 LYS 58 - QG2 ILE 61 far 0 99 0 - 6.0-6.1 HG12 ILE 67 - QG2 ILE 61 far 0 85 0 - 6.9-7.1 HD2 LYS 52 - QG2 ILE 61 far 0 79 0 - 9.5-10.5 HG12 ILE 28 - QG2 ILE 61 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1918 from cnoeabs.peaks (0.34, 0.34, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 61 + QG2 ILE 61 OK 100 100 - 100 Peak 1919 from cnoeabs.peaks (0.04, 0.34, 15.66 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + QG2 ILE 61 OK 99 100 100 99 2.3-2.3 3.2=84, 1903/1902=40...(14) * HG12 ILE 61 + QG2 ILE 61 OK 99 100 100 99 2.4-2.4 3.2=84, 3.8/1902=35...(14) Violated in 0 structures by 0.00 A. Peak 1920 from cnoeabs.peaks (0.03, 0.34, 15.66 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + QG2 ILE 61 OK 99 100 100 99 2.3-2.3 3.2=84, 1904/1902=40...(14) HG12 ILE 61 + QG2 ILE 61 OK 99 100 100 99 2.4-2.4 3.2=84, 3.8/1902=35...(14) Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (0.10, 0.34, 15.66 ppm; 3.27 A increased from 2.76 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QG2 ILE 61 OK 100 100 100 100 3.2-3.2 3.3=100 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (9.34, 0.34, 15.66 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + QG2 ILE 61 OK 100 100 100 100 2.4-2.6 6810=100, 6808/1902=59...(17) Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (6.97, 0.04, 25.69 ppm; 4.76 A): 3 out of 7 assignments used, quality = 1.00: * H ILE 61 + HG12 ILE 61 OK 100 100 100 100 4.1-4.1 4.6=100 H ILE 61 + HG13 ILE 61 OK 100 100 100 100 4.3-4.3 4.6=100 H LYS 58 + HG12 ILE 61 OK 61 61 100 99 4.1-4.3 10761=61, 3.0/10760=53...(10) H ALA 57 - HG12 ILE 61 far 0 100 0 - 5.8-6.1 H LYS 58 - HG13 ILE 61 far 0 61 0 - 5.9-6.1 H ALA 57 - HG13 ILE 61 far 0 100 0 - 7.5-7.8 HD2 HIS 7 - HG13 ILE 61 far 0 95 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 1924 from cnoeabs.peaks (3.90, 0.04, 25.69 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 61 + HG12 ILE 61 OK 100 100 100 100 3.6-3.6 3.8=100 HA ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.5-2.5 3.8=100 HA VAL 69 - HG13 ILE 61 far 0 65 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (1.27, 0.04, 25.69 ppm; 4.61 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.4-2.4 3.0=100 HB ILE 61 + HG13 ILE 61 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 58 - HG12 ILE 61 poor 20 99 20 - 4.7-4.8 HG2 LYS 58 - HG13 ILE 61 far 0 99 0 - 6.2-6.3 HG2 ARG 66 - HG13 ILE 61 far 0 94 0 - 7.1-7.7 HG2 ARG 66 - HG12 ILE 61 far 0 94 0 - 7.2-7.7 HG12 ILE 28 - HG13 ILE 61 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (0.34, 0.04, 25.69 ppm; 4.00 A): 5 out of 6 assignments used, quality = 1.00: * QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.4-2.4 3.2=100 QG2 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.3-2.3 3.2=100 HB2 LYS 58 + HG12 ILE 61 OK 98 98 100 100 3.5-3.6 1942/2.1=96, ~8377=56...(25) QD2 LEU 55 + HG12 ILE 61 OK 97 100 100 98 2.6-3.1 8351/2.1=77, ~9511=31...(19) QD2 LEU 55 + HG13 ILE 61 OK 97 99 100 98 3.0-3.6 8351/2.1=77, ~9511=31...(19) HB2 LYS 58 - HG13 ILE 61 far 0 97 0 - 4.6-4.6 Violated in 0 structures by 0.00 A. Peak 1927 from cnoeabs.peaks (0.04, 0.04, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 Peak 1928 from cnoeabs.peaks (0.03, 0.04, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Reference assignment not found: HG13 ILE 61 - HG12 ILE 61 Peak 1929 from cnoeabs.peaks (0.10, 0.04, 25.69 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from cnoeabs.peaks (6.97, 0.03, 25.69 ppm; 4.76 A): 3 out of 7 assignments used, quality = 1.00: * H ILE 61 + HG13 ILE 61 OK 100 100 100 100 4.3-4.3 4.6=100 H ILE 61 + HG12 ILE 61 OK 100 100 100 100 4.1-4.1 4.6=100 H LYS 58 + HG12 ILE 61 OK 60 61 100 99 4.1-4.3 10761=61, 3.0/10760=52...(10) H ALA 57 - HG12 ILE 61 far 0 100 0 - 5.8-6.1 H LYS 58 - HG13 ILE 61 far 0 61 0 - 5.9-6.1 H ALA 57 - HG13 ILE 61 far 0 100 0 - 7.5-7.8 HD2 HIS 7 - HG13 ILE 61 far 0 96 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (3.90, 0.03, 25.69 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.5-2.5 3.8=100 HA ILE 61 + HG12 ILE 61 OK 100 100 100 100 3.6-3.6 3.8=100 HA VAL 69 - HG13 ILE 61 far 0 65 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (1.27, 0.03, 25.69 ppm; 4.61 A): 2 out of 7 assignments used, quality = 1.00: * HB ILE 61 + HG13 ILE 61 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.4-2.4 3.0=100 HG2 LYS 58 - HG12 ILE 61 poor 20 99 20 - 4.7-4.8 HG2 LYS 58 - HG13 ILE 61 far 0 99 0 - 6.2-6.3 HG2 ARG 66 - HG13 ILE 61 far 0 94 0 - 7.1-7.7 HG2 ARG 66 - HG12 ILE 61 far 0 94 0 - 7.2-7.7 HG12 ILE 28 - HG13 ILE 61 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (0.34, 0.03, 25.69 ppm; 4.00 A): 5 out of 6 assignments used, quality = 1.00: * QG2 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.3-2.3 3.2=100 QG2 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.4-2.4 3.2=100 QD2 LEU 55 + HG13 ILE 61 OK 97 100 100 98 3.0-3.6 8351/2.1=77, ~9511=31...(19) HB2 LYS 58 + HG12 ILE 61 OK 97 97 100 100 3.5-3.6 1942/2.1=96, ~8377=56...(25) QD2 LEU 55 + HG12 ILE 61 OK 97 99 100 98 2.6-3.1 8351/2.1=77, ~9511=31...(19) HB2 LYS 58 - HG13 ILE 61 far 0 98 0 - 4.6-4.6 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (0.04, 0.03, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Reference assignment not found: HG12 ILE 61 - HG13 ILE 61 Peak 1936 from cnoeabs.peaks (0.03, 0.03, 25.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + HG13 ILE 61 OK 100 100 - 100 HG12 ILE 61 + HG12 ILE 61 OK 100 100 - 100 Peak 1937 from cnoeabs.peaks (0.10, 0.03, 25.69 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 61 + HG13 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 61 + HG12 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1939 from cnoeabs.peaks (6.97, 0.10, 14.62 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.4-2.4 6804=100, 6801/1942=65...(15) H LYS 58 - QD1 ILE 61 far 0 61 0 - 4.2-4.3 H ALA 57 - QD1 ILE 61 far 0 100 0 - 6.2-6.3 HD2 HIS 7 - QD1 ILE 61 far 0 96 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (3.90, 0.10, 14.62 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.2 1905=100, 1904/2.1=75...(15) HB3 SER 4 - QD1 ILE 61 far 0 71 0 - 9.3-17.5 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (1.27, 0.10, 14.62 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.5-2.5 1913=95, 6800/6804=51...(13) HG2 LYS 58 - QD1 ILE 61 far 0 99 0 - 3.8-3.8 HG2 ARG 66 - QD1 ILE 61 far 0 94 0 - 7.8-8.2 HG12 ILE 28 - QD1 ILE 61 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1942 from cnoeabs.peaks (0.34, 0.10, 14.62 ppm; 2.62 A): 1 out of 3 assignments used, quality = 0.95: HB2 LYS 58 + QD1 ILE 61 OK 95 98 100 97 1.9-1.9 1.8/8377=42...(24) ! QG2 ILE 61 - QD1 ILE 61 far 0 100 0 - 3.2-3.2 QD2 LEU 55 - QD1 ILE 61 far 0 100 0 - 3.4-3.7 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (0.04, 0.10, 14.62 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (0.03, 0.10, 14.62 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 61 + QD1 ILE 61 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1945 from cnoeabs.peaks (0.10, 0.10, 14.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 61 + QD1 ILE 61 OK 100 100 - 100 Peak 1946 from cnoeabs.peaks (9.34, 0.10, 14.62 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + QD1 ILE 61 OK 100 100 100 100 3.9-3.9 6813=100, 6811/2.1=93...(12) Violated in 0 structures by 0.00 A. Peak 1947 from cnoeabs.peaks (9.34, 4.19, 51.92 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + HA ALA 62 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (4.19, 4.19, 51.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 62 + HA ALA 62 OK 100 100 - 100 HA ALA 57 + HA ALA 57 OK 41 41 - 100 Peak 1949 from cnoeabs.peaks (1.58, 4.19, 51.92 ppm; 2.64 A): 1 out of 9 assignments used, quality = 1.00: * QB ALA 62 + HA ALA 62 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 58 - HA ALA 57 far 0 37 0 - 5.8-5.9 HG13 ILE 67 - HA ALA 62 far 0 90 0 - 7.5-7.7 HB2 LEU 55 - HA ALA 57 far 0 33 0 - 7.5-7.6 HB2 ARG 66 - HA ALA 62 far 0 98 0 - 7.5-7.9 HB3 LYS 58 - HA ALA 62 far 0 88 0 - 8.0-8.2 HB2 LEU 55 - HA ALA 62 far 0 81 0 - 8.9-9.6 HB2 ARG 66 - HA ALA 57 far 0 45 0 - 9.3-9.8 HG LEU 36 - HA ALA 57 far 0 46 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (8.80, 4.19, 51.92 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + HA ALA 62 OK 100 100 100 100 2.3-2.4 6819=100, 6820/2.1=63...(7) Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (9.34, 1.58, 18.56 ppm; 2.66 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 62 + QB ALA 62 OK 100 100 100 100 2.1-2.2 6815=100, 6808/8368=26...(10) Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (4.19, 1.58, 18.56 ppm; 2.54 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 62 + QB ALA 62 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 5 - QB ALA 62 far 0 100 0 - 6.7-10.8 HA HIS 59 - QB ALA 62 far 0 88 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 1953 from cnoeabs.peaks (1.58, 1.58, 18.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 62 + QB ALA 62 OK 100 100 - 100 Peak 1954 from cnoeabs.peaks (8.80, 1.58, 18.56 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + QB ALA 62 OK 100 100 100 100 2.5-2.8 6820=100, 6819/2.1=69...(11) Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (8.80, 3.67, 60.07 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 63 + HA GLU 63 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (3.67, 3.67, 60.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 63 + HA GLU 63 OK 100 100 - 100 Peak 1957 from cnoeabs.peaks (2.10, 3.67, 60.07 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 63 + HA GLU 63 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (1.94, 3.67, 60.07 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 63 + HA GLU 63 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 70 - HA GLU 63 far 0 100 0 - 8.2-8.5 HB2 GLU 56 - HA GLU 63 far 0 79 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (2.17, 3.67, 60.07 ppm; 2.96 A): 2 out of 2 assignments used, quality = 0.99: HG3 GLU 63 + HA GLU 63 OK 98 100 100 98 2.6-2.7 1980=66, 1981/3.0=53...(24) * HG2 GLU 63 + HA GLU 63 OK 25 100 25 99 2.9-3.4 1982/3.0=51, 1.8/1987=46...(22) Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (2.17, 3.67, 60.07 ppm; 2.96 A): 2 out of 2 assignments used, quality = 0.99: * HG3 GLU 63 + HA GLU 63 OK 98 100 100 98 2.6-2.7 1987=66, 1988/3.0=53...(24) HG2 GLU 63 + HA GLU 63 OK 25 100 25 99 2.9-3.4 1989/3.0=51, 1.8/1987=46...(22) Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (8.85, 3.67, 60.07 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + HA GLU 63 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1962 from cnoeabs.peaks (7.83, 3.67, 60.07 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HA GLU 63 OK 100 100 100 100 3.6-3.7 6851=100, 6860/2042=53...(17) Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (1.59, 3.67, 60.07 ppm; 3.70 A increased from 3.48 A): 1 out of 6 assignments used, quality = 0.96: HG13 ILE 67 + HA GLU 63 OK 96 99 100 97 3.4-3.7 6874/10457=41...(13) QB ALA 62 - HA GLU 63 far 0 98 0 - 4.3-4.4 ! HB2 ARG 66 - HA GLU 63 far 0 100 0 - 5.3-5.5 HB2 LEU 55 - HA GLU 63 far 0 96 0 - 7.3-7.9 HB3 LYS 58 - HA GLU 63 far 0 65 0 - 9.0-9.2 HB2 LEU 70 - HA GLU 63 far 0 95 0 - 9.6-10.0 Violated in 2 structures by 0.00 A. Peak 1964 from cnoeabs.peaks (1.71, 3.67, 60.07 ppm; 4.36 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HA GLU 63 OK 100 100 100 100 4.1-4.2 2042=100, 6860/6851=66...(9) HG LEU 55 - HA GLU 63 far 0 79 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (8.80, 2.10, 29.37 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 63 + HB2 GLU 63 OK 100 100 100 100 2.5-2.7 6822=100, 6823/1.8=82...(11) H ILE 90 + HG12 ILE 90 OK 49 58 100 86 2.0-3.3 4.7=48, 3570/2.1=42...(4) H ASN 85 - HG12 ILE 90 far 0 39 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (3.67, 2.10, 29.37 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 63 + HB2 GLU 63 OK 100 100 100 100 2.4-2.5 3.0=100 HA LEU 83 - HG12 ILE 90 far 0 55 0 - 4.4-6.1 HB3 PHE 79 - HG12 ILE 90 far 0 58 0 - 6.4-7.7 HA GLN 96 - HG12 ILE 90 far 0 48 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (2.10, 2.10, 29.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 63 + HB2 GLU 63 OK 100 100 - 100 HG12 ILE 90 + HG12 ILE 90 OK 30 30 - 100 Peak 1968 from cnoeabs.peaks (1.94, 2.10, 29.37 ppm; 2.64 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 63 + HB2 GLU 63 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 56 56 100 100 1.8-1.8 1.8=100 HB2 GLU 94 - HG12 ILE 90 far 0 31 0 - 4.5-5.8 HB3 GLN 89 - HG12 ILE 90 far 0 56 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (2.17, 2.10, 29.37 ppm; 2.65 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 63 + HB2 GLU 63 OK 100 100 100 100 2.3-2.5 1981=100, ~1989=32...(17) ! HG2 GLU 63 - HB2 GLU 63 far 0 100 0 - 3.0-3.0 HB3 GLU 94 - HG12 ILE 90 far 0 47 0 - 3.8-4.8 HG2 GLU 94 - HG12 ILE 90 far 0 42 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (2.17, 2.10, 29.37 ppm; 2.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 63 + HB2 GLU 63 OK 100 100 100 100 2.3-2.5 1988=100, ~1989=32...(17) HG2 GLU 63 - HB2 GLU 63 far 0 100 0 - 3.0-3.0 HB3 GLU 94 - HG12 ILE 90 far 0 48 0 - 3.8-4.8 HG2 GLU 94 - HG12 ILE 90 far 0 44 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1971 from cnoeabs.peaks (8.85, 2.10, 29.37 ppm; 3.77 A increased from 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 64 + HB2 GLU 63 OK 100 100 100 100 3.6-3.7 6831=100, 6832/1.8=91...(15) H TRP 80 - HG12 ILE 90 far 0 34 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 1972 from cnoeabs.peaks (8.80, 1.94, 29.37 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 63 + HB3 GLU 63 OK 100 100 100 100 2.4-2.5 6823=100, 6822/1.8=77...(12) H ILE 90 + HG13 ILE 90 OK 80 95 100 84 2.1-3.2 4.7=41, 3570/2.1=37...(6) H ILE 90 - HB2 GLU 94 far 0 54 0 - 6.2-7.3 H ASN 85 - HG13 ILE 90 far 0 72 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (3.67, 1.94, 29.37 ppm; 3.38 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 63 + HB3 GLU 63 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 55 - HB2 GLU 54 far 0 64 0 - 3.9-4.1 HA LEU 83 - HG13 ILE 90 far 0 93 0 - 5.1-7.7 HA GLN 50 - HB2 GLU 54 far 0 79 0 - 6.5-7.0 HA2 GLY 97 - HB2 GLU 94 far 0 55 0 - 6.9-7.8 HB3 PHE 79 - HG13 ILE 90 far 0 96 0 - 7.4-8.3 HA GLN 96 - HB2 GLU 94 far 0 45 0 - 7.4-8.0 HB3 SER 38 - HB2 GLU 54 far 0 76 0 - 7.5-8.2 HB3 PHE 79 - HB2 GLU 94 far 0 55 0 - 7.9-9.4 HA GLN 96 - HB3 GLU 101 far 0 89 0 - 8.3-9.1 HA LEU 83 - HB2 GLU 94 far 0 52 0 - 9.2-10.6 HA GLN 96 - HG13 ILE 90 far 0 84 0 - 9.2-11.1 HA2 GLY 97 - HB3 GLU 101 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (2.10, 1.94, 29.37 ppm; 2.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 63 + HB3 GLU 63 OK 100 100 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 56 56 100 100 1.8-1.8 1.8=100 HG12 ILE 90 - HB2 GLU 94 far 0 28 0 - 4.5-5.8 Violated in 0 structures by 0.00 A. Peak 1975 from cnoeabs.peaks (1.94, 1.94, 29.37 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 63 + HB3 GLU 63 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 94 94 - 100 HB2 GLU 54 + HB2 GLU 54 OK 92 92 - 100 HB2 GLU 94 + HB2 GLU 94 OK 29 29 - 100 Peak 1976 from cnoeabs.peaks (2.17, 1.94, 29.37 ppm; 2.47 A): 4 out of 12 assignments used, quality = 1.00: * HG2 GLU 63 + HB3 GLU 63 OK 99 100 100 99 2.4-2.6 1982=78, 6833/6832=28...(17) HB3 GLU 54 + HB2 GLU 54 OK 71 71 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 56 56 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 44 44 100 100 1.8-1.8 1.8=100 HG2 GLU 94 - HB2 GLU 94 far 0 40 0 - 3.0-3.0 HG3 GLU 63 - HB3 GLU 63 far 0 100 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 83 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 28 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 77 0 - 4.8-5.9 HB VAL 102 - HB3 GLU 101 far 0 95 0 - 5.2-5.4 HG3 GLN 96 - HB2 GLU 94 far 0 40 0 - 8.5-9.2 HG3 GLN 96 - HG13 ILE 90 far 0 77 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (2.17, 1.94, 29.37 ppm; 2.47 A): 4 out of 12 assignments used, quality = 1.00: HG2 GLU 63 + HB3 GLU 63 OK 99 100 100 99 2.4-2.6 1989=78, 6834/6832=28...(17) HB3 GLU 54 + HB2 GLU 54 OK 73 73 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 58 58 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 45 45 100 100 1.8-1.8 1.8=100 HG2 GLU 94 - HB2 GLU 94 far 0 41 0 - 3.0-3.0 ! HG3 GLU 63 - HB3 GLU 63 far 0 100 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 84 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 29 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 78 0 - 4.8-5.9 HB VAL 102 - HB3 GLU 101 far 0 94 0 - 5.2-5.4 HG3 GLN 96 - HB2 GLU 94 far 0 39 0 - 8.5-9.2 HG3 GLN 96 - HG13 ILE 90 far 0 75 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (8.85, 1.94, 29.37 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * H ALA 64 + HB3 GLU 63 OK 100 100 100 100 2.1-2.2 6832=94, 6831/1.8=48...(14) H GLU 101 + HB3 GLU 101 OK 97 100 100 97 2.5-2.7 7265=53, 7266/2860=53...(11) H TRP 80 - HG13 ILE 90 far 0 64 0 - 7.8-9.0 H LYS 13 - HB3 GLU 101 far 0 100 0 - 9.7-10.0 H TRP 80 - HB2 GLU 94 far 0 32 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (8.80, 2.17, 35.50 ppm; 4.52 A increased from 3.62 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 63 + HG2 GLU 63 OK 100 100 100 100 4.4-4.5 6823/1982=89...(10) H GLU 63 + HG3 GLU 63 OK 100 100 100 100 4.5-4.5 6822/1981=91...(8) Violated in 0 structures by 0.00 A. Peak 1980 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 2 assignments used, quality = 0.99: HA GLU 63 + HG3 GLU 63 OK 99 100 100 99 2.6-2.7 1959=80, 3.0/1981=56...(24) * HA GLU 63 + HG2 GLU 63 OK 40 100 40 100 2.9-3.4 1960/1.8=56, 3.0/1982=54...(22) Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (2.10, 2.17, 35.50 ppm; 2.55 A increased from 2.40 A): 1 out of 2 assignments used, quality = 0.98: HB2 GLU 63 + HG3 GLU 63 OK 98 100 100 98 2.3-2.5 1969=89, ~1989=30...(17) ! HB2 GLU 63 - HG2 GLU 63 far 0 100 0 - 3.0-3.0 Violated in 0 structures by 0.00 A. Peak 1982 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 1 out of 4 assignments used, quality = 0.99: * HB3 GLU 63 + HG2 GLU 63 OK 99 100 100 99 2.4-2.6 3.0=72, ~1988=34...(18) HB3 GLU 63 - HG3 GLU 63 far 0 100 0 - 3.0-3.0 HB3 LEU 70 - HG3 GLU 63 far 0 100 0 - 8.2-9.1 HB3 LEU 70 - HG2 GLU 63 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 Peak 1984 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Reference assignment not found: HG3 GLU 63 - HG2 GLU 63 Peak 1985 from cnoeabs.peaks (8.85, 2.17, 35.50 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 64 + HG2 GLU 63 OK 100 100 100 100 2.9-3.2 6833=100, 6832/1982=64...(13) H ALA 64 - HG3 GLU 63 far 0 100 0 - 4.1-4.4 Violated in 0 structures by 0.00 A. Peak 1986 from cnoeabs.peaks (8.80, 2.17, 35.50 ppm; 4.52 A increased from 3.62 A): 2 out of 2 assignments used, quality = 1.00: H GLU 63 + HG2 GLU 63 OK 100 100 100 100 4.4-4.5 6823/1989=89...(10) * H GLU 63 + HG3 GLU 63 OK 100 100 100 100 4.5-4.5 6822/1988=91...(8) Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (3.67, 2.17, 35.50 ppm; 3.04 A): 2 out of 2 assignments used, quality = 0.99: * HA GLU 63 + HG3 GLU 63 OK 99 100 100 99 2.6-2.7 1960=80, 3.0/1988=56...(24) HA GLU 63 + HG2 GLU 63 OK 40 100 40 100 2.9-3.4 1960/1.8=56, 3.0/1989=54...(22) Violated in 0 structures by 0.00 A. Peak 1988 from cnoeabs.peaks (2.10, 2.17, 35.50 ppm; 2.55 A increased from 2.40 A): 1 out of 2 assignments used, quality = 0.98: * HB2 GLU 63 + HG3 GLU 63 OK 98 100 100 98 2.3-2.5 1970=89, ~1989=30...(17) HB2 GLU 63 - HG2 GLU 63 far 0 100 0 - 3.0-3.0 Violated in 0 structures by 0.00 A. Peak 1989 from cnoeabs.peaks (1.94, 2.17, 35.50 ppm; 2.68 A): 1 out of 4 assignments used, quality = 0.99: HB3 GLU 63 + HG2 GLU 63 OK 99 100 100 99 2.4-2.6 3.0=72, ~1988=34...(18) ! HB3 GLU 63 - HG3 GLU 63 far 0 100 0 - 3.0-3.0 HB3 LEU 70 - HG3 GLU 63 far 0 100 0 - 8.2-9.1 HB3 LEU 70 - HG2 GLU 63 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Reference assignment not found: HG2 GLU 63 - HG3 GLU 63 Peak 1991 from cnoeabs.peaks (2.17, 2.17, 35.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 63 + HG3 GLU 63 OK 100 100 - 100 HG2 GLU 63 + HG2 GLU 63 OK 100 100 - 100 Peak 1992 from cnoeabs.peaks (8.85, 2.17, 35.50 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: H ALA 64 + HG2 GLU 63 OK 100 100 100 100 2.9-3.2 6834=100, 6832/1989=64...(13) ! H ALA 64 - HG3 GLU 63 far 0 100 0 - 4.1-4.4 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (8.85, 3.99, 55.13 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 64 + HA ALA 64 OK 100 100 100 100 2.8-2.8 3.0=100 H SER 105 - HA ALA 93 far 0 47 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (3.99, 3.99, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 64 + HA ALA 64 OK 100 100 - 100 HA ALA 93 + HA ALA 93 OK 44 44 - 100 Peak 1995 from cnoeabs.peaks (1.38, 3.99, 55.13 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 64 + HA ALA 64 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 3 - HA ALA 64 far 0 99 0 - 7.9-22.3 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (6.88, 3.99, 55.13 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 65 + HA ALA 64 OK 100 100 100 100 3.5-3.5 3.6=100 HZ PHE 104 - HA ALA 93 far 0 41 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 1997 from cnoeabs.peaks (8.54, 3.99, 55.13 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + HA ALA 64 OK 100 100 100 100 3.4-3.5 6869=83, 6881/1998=66...(12) Violated in 0 structures by 0.00 A. Peak 1998 from cnoeabs.peaks (1.81, 3.99, 55.13 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HA ALA 64 OK 100 100 100 100 2.3-2.3 2099=78, 2.1/8402=47...(11) Violated in 0 structures by 0.00 A. Peak 1999 from cnoeabs.peaks (8.85, 1.38, 18.12 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 64 + QB ALA 64 OK 100 100 100 100 2.0-2.2 6836=100, 6835/2.1=50...(13) Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (3.99, 1.38, 18.12 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + QB ALA 64 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2001 from cnoeabs.peaks (1.38, 1.38, 18.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 64 + QB ALA 64 OK 100 100 - 100 Peak 2002 from cnoeabs.peaks (6.88, 1.38, 18.12 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 65 + QB ALA 64 OK 100 100 100 100 2.9-3.0 6844=100, 6837/6836=62...(9) Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (6.88, 4.55, 57.10 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 65 + HA ASP 65 OK 100 100 100 100 2.8-2.9 3.0=100 HH2 TRP 80 - HA ASP 18 far 0 96 0 - 6.8-9.8 H ASP 65 - HA ASN 68 far 0 40 0 - 7.0-7.1 QD PHE 41 - HA ASP 18 far 0 85 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (4.55, 4.55, 57.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 65 + HA ASP 65 OK 100 100 - 100 HA ASP 18 + HA ASP 18 OK 95 95 - 100 Peak 2005 from cnoeabs.peaks (2.46, 4.55, 57.10 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HA ASP 65 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 GLN 19 - HA ASP 18 far 0 70 0 - 4.2-5.5 HB3 ASN 20 - HA ASP 18 far 0 95 0 - 6.5-7.9 HB2 ASP 65 - HA ASN 68 far 0 40 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (2.65, 4.55, 57.10 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 65 + HA ASP 65 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 72 - HA ASN 68 far 0 33 0 - 4.8-5.0 HB3 PHE 10 - HA ASP 65 far 0 100 0 - 5.8-6.2 HG3 GLN 72 - HA ASP 65 far 0 93 0 - 8.0-8.4 HB3 ASP 65 - HA ASN 68 far 0 40 0 - 8.2-8.3 HB3 PHE 10 - HA ASN 68 far 0 39 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2007 from cnoeabs.peaks (7.83, 4.55, 57.10 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HA ASP 65 OK 100 100 100 100 3.6-3.6 3.6=100 H ARG 66 - HA ASN 68 far 0 40 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 2008 from cnoeabs.peaks (7.59, 4.55, 57.10 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.97: * H ASN 68 + HA ASP 65 OK 95 100 100 95 3.7-3.7 6891/3.6=51...(6) H ASN 68 + HA ASN 68 OK 40 40 100 100 2.8-2.8 3.0=100 HE21 GLN 19 - HA ASP 18 poor 11 57 20 - 3.5-6.3 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 3 out of 4 assignments used, quality = 0.93: HB3 ASN 68 + HA ASP 65 OK 81 100 100 81 3.0-3.0 6902/2008=28...(6) HB2 ASN 68 + HA ASN 68 OK 40 40 100 100 2.3-2.4 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 100 100 3.0-3.0 3.0=100 ! HB2 ASN 68 - HA ASP 65 far 0 100 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 2010 from cnoeabs.peaks (3.00, 4.55, 57.10 ppm; 3.23 A): 3 out of 4 assignments used, quality = 0.93: * HB3 ASN 68 + HA ASP 65 OK 81 100 100 81 3.0-3.0 6902/2008=28...(6) HB2 ASN 68 + HA ASN 68 OK 40 40 100 100 2.3-2.4 3.0=100 HB3 ASN 68 + HA ASN 68 OK 40 40 100 100 3.0-3.0 3.0=100 HB2 ASN 68 - HA ASP 65 far 0 100 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (6.88, 2.46, 41.26 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.9-3.6 6846=100, 6847/1.8=87...(6) HZ PHE 104 - HE3 LYS 98 far 0 57 0 - 6.9-10.5 HZ PHE 104 - HE2 LYS 98 far 0 55 0 - 7.9-10.4 H TRP 60 - HB2 ASP 65 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2012 from cnoeabs.peaks (4.55, 2.46, 41.26 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 65 + HB2 ASP 65 OK 100 100 100 100 2.3-2.7 3.0=100 HA TYR 39 - HE3 LYS 13 far 0 63 0 - 6.7-9.1 HA ASN 68 - HB2 ASP 65 far 0 61 0 - 7.9-8.1 HA ILE 11 - HE3 LYS 13 far 0 63 0 - 8.1-10.3 HA ILE 11 - HB2 ASP 65 far 0 88 0 - 8.6-9.5 HA TRP 60 - HB2 ASP 65 far 0 63 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (2.46, 2.46, 41.26 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASP 65 + HB2 ASP 65 OK 100 100 - 100 HE3 LYS 98 + HE3 LYS 98 OK 69 69 - 100 HE2 LYS 98 + HE2 LYS 98 OK 65 65 - 100 HE3 LYS 13 + HE3 LYS 13 OK 56 56 - 100 Peak 2014 from cnoeabs.peaks (2.65, 2.46, 41.26 ppm; 2.98 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 65 + HB2 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 10 - HB2 ASP 65 far 0 100 0 - 5.0-6.2 HB2 ASP 82 - HE2 LYS 98 far 0 52 0 - 6.8-10.0 HB2 ASP 82 - HE3 LYS 98 far 0 53 0 - 6.9-10.2 HG3 GLN 72 - HB2 ASP 65 far 0 93 0 - 9.3-10.4 HB3 PHE 10 - HE3 LYS 13 far 0 76 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (7.83, 2.46, 41.26 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 66 + HB2 ASP 65 OK 100 100 100 100 3.0-3.9 6856=100, 6857/1.8=88...(5) H THR 37 - HE3 LYS 13 far 0 73 0 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (6.88, 2.65, 41.26 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 65 + HB3 ASP 65 OK 100 100 100 100 2.2-2.4 6847=100, 6846/1.8=79...(9) QD PHE 41 - HB2 PHE 40 far 0 77 0 - 5.7-6.4 H ASP 65 - HB3 PHE 10 far 0 73 0 - 8.2-8.4 H TRP 60 - HB3 ASP 65 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2017 from cnoeabs.peaks (4.55, 2.65, 41.26 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: * HA ASP 65 + HB3 ASP 65 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 11 - HB3 PHE 10 far 0 58 0 - 4.3-4.4 HA TYR 39 - HB2 PHE 40 far 0 73 0 - 4.5-4.6 HA ASP 65 - HB3 PHE 10 far 0 73 0 - 5.8-6.2 HA ALA 45 - HB2 PHE 40 far 0 54 0 - 7.5-7.8 HA ASN 68 - HB3 ASP 65 far 0 61 0 - 8.2-8.3 HA TRP 60 - HB3 ASP 65 far 0 63 0 - 8.4-8.7 HA ASN 68 - HB3 PHE 10 far 0 37 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2018 from cnoeabs.peaks (2.46, 2.65, 41.26 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ASP 65 + HB3 ASP 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 65 - HB3 PHE 10 far 0 73 0 - 5.0-6.2 HE2 LYS 98 - HB2 ASP 82 far 0 42 0 - 6.8-10.0 HE3 LYS 98 - HB2 ASP 82 far 0 44 0 - 6.9-10.2 HB2 ASP 53 - HB2 PHE 40 far 0 71 0 - 9.0-11.3 HG3 GLN 49 - HB2 PHE 40 far 0 88 0 - 9.2-9.6 HE3 LYS 13 - HB3 PHE 10 far 0 51 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (2.65, 2.65, 41.26 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASP 65 + HB3 ASP 65 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 86 86 - 100 HB3 PHE 10 + HB3 PHE 10 OK 71 71 - 100 HB2 ASP 82 + HB2 ASP 82 OK 33 33 - 100 Peak 2020 from cnoeabs.peaks (7.83, 2.65, 41.26 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * H ARG 66 + HB3 ASP 65 OK 100 100 100 100 2.4-2.7 6857=100, 6848/6847=90...(8) H ALA 47 - HB2 PHE 40 far 0 69 0 - 4.9-5.1 H ARG 66 - HB3 PHE 10 far 0 73 0 - 7.2-7.5 H THR 37 - HB3 PHE 10 far 0 68 0 - 8.0-8.3 H THR 37 - HB2 PHE 40 far 0 84 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (7.83, 3.46, 59.73 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HA ARG 66 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (3.46, 3.46, 59.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 Peak 2023 from cnoeabs.peaks (1.59, 3.46, 59.73 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 LEU 55 - HA ARG 66 far 0 96 0 - 4.0-4.6 HG13 ILE 67 - HA ARG 66 far 0 99 0 - 5.3-5.4 QB ALA 62 - HA ARG 66 far 0 98 0 - 6.0-6.3 HB2 LEU 70 - HA ARG 66 far 0 95 0 - 6.2-6.6 HB3 LYS 58 - HA ARG 66 far 0 65 0 - 7.8-8.0 HD2 LYS 58 - HA ARG 66 far 0 73 0 - 7.9-8.4 HG LEU 36 - HA ARG 66 far 0 88 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 2024 from cnoeabs.peaks (1.71, 3.46, 59.73 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 66 + HA ARG 66 OK 100 100 100 100 2.6-2.6 3.0=100 HG LEU 55 - HA ARG 66 far 0 79 0 - 4.6-5.1 HB VAL 25 - HA ARG 66 far 0 100 0 - 7.5-8.0 HB3 LEU 36 - HA ARG 66 far 0 73 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (1.29, 3.46, 59.73 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.6-3.7 3.8=100 HB ILE 61 - HA ARG 66 far 0 94 0 - 6.6-6.9 HG2 LYS 58 - HA ARG 66 far 0 99 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (1.13, 3.46, 59.73 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-3.9 3.8=100 HG LEU 51 - HA ARG 66 far 0 91 0 - 5.5-5.9 QD1 LEU 36 - HA ARG 66 far 0 94 0 - 7.8-8.1 HB2 LEU 51 - HA ARG 66 far 0 81 0 - 8.5-8.8 HD3 LYS 52 - HA ARG 66 far 0 84 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (8.54, 3.46, 59.73 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HA ARG 66 OK 100 100 100 100 3.5-3.5 3.6=100 H GLU 56 - HA ARG 66 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (7.68, 3.46, 59.73 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HA ARG 66 OK 100 100 100 100 3.7-3.9 6921=100, 2188/8419=81...(6) H LEU 51 - HA ARG 66 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2031 from cnoeabs.peaks (1.97, 3.46, 59.73 ppm; 4.89 A increased from 4.34 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 69 + HA ARG 66 OK 100 100 100 100 4.7-4.9 2.1/8455=97, 2.1/8419=94...(9) HB3 LEU 70 + HA ARG 66 OK 37 88 75 57 4.8-5.3 3545/8455=25, ~9705=19...(6) HB2 GLU 54 - HA ARG 66 far 0 96 0 - 8.1-9.2 HB3 GLU 63 - HA ARG 66 far 0 79 0 - 8.3-8.4 HB3 GLN 27 - HA ARG 66 far 0 100 0 - 9.3-9.7 HB2 GLN 27 - HA ARG 66 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (3.67, 1.59, 29.68 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.35: HA LEU 55 + HB3 LYS 58 OK 35 37 100 92 3.2-3.5 9564/3.0=39...(12) HA LEU 55 - HB2 ARG 66 far 0 70 0 - 5.0-5.4 ! HA GLU 63 - HB2 ARG 66 far 0 100 0 - 5.3-5.5 HB3 PHE 79 - HG13 ILE 77 far 0 77 0 - 7.2-7.6 HA GLU 63 - HB3 LYS 58 far 0 64 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2033 from cnoeabs.peaks (7.83, 1.59, 29.68 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * H ARG 66 + HB2 ARG 66 OK 100 100 100 100 3.6-3.6 6859=100, 6860/1.8=87...(9) H ALA 47 - HG13 ILE 77 far 0 59 0 - 7.1-7.6 H ARG 66 - HB3 LYS 58 far 0 64 0 - 8.1-8.3 H THR 37 - HB3 LYS 58 far 0 60 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (3.46, 1.59, 29.68 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-2.3 3.0=100 HB3 TRP 80 - HG13 ILE 77 far 0 71 0 - 5.8-6.3 HA LEU 51 - HB2 ARG 66 far 0 98 0 - 7.6-8.1 HA ARG 66 - HB3 LYS 58 far 0 64 0 - 7.8-8.0 HA GLN 49 - HB2 ARG 66 far 0 100 0 - 9.6-10.1 HA LEU 51 - HB3 LYS 58 far 0 60 0 - 9.7-10.0 HA LEU 51 - HG13 ILE 77 far 0 74 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2035 from cnoeabs.peaks (1.59, 1.59, 29.68 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 66 + HB2 ARG 66 OK 100 100 - 100 HG13 ILE 77 + HG13 ILE 77 OK 71 71 - 100 HB3 LYS 58 + HB3 LYS 58 OK 35 35 - 100 Peak 2036 from cnoeabs.peaks (1.71, 1.59, 29.68 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 55 - HB2 ARG 66 far 0 79 0 - 4.1-4.6 HG12 ILE 23 - HG13 ILE 77 far 0 77 0 - 6.1-6.5 HB3 ARG 66 - HB3 LYS 58 far 0 64 0 - 6.2-6.6 HG LEU 55 - HB3 LYS 58 far 0 44 0 - 6.3-6.6 HB3 LEU 36 - HB3 LYS 58 far 0 40 0 - 8.2-8.5 HB VAL 25 - HB2 ARG 66 far 0 100 0 - 8.3-8.8 HB VAL 25 - HB3 LYS 58 far 0 63 0 - 9.3-9.6 HB3 LEU 36 - HB2 ARG 66 far 0 73 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (1.29, 1.59, 29.68 ppm; 4.29 A): 3 out of 6 assignments used, quality = 1.00: * HG2 ARG 66 + HB2 ARG 66 OK 100 100 100 100 2.3-2.5 2.9=100 HG2 LYS 58 + HB3 LYS 58 OK 62 62 100 100 2.7-2.8 3.0=100 HB ILE 61 + HB3 LYS 58 OK 56 56 100 100 2.6-2.7 9619=90, 3.2/8377=70...(19) HB ILE 61 - HB2 ARG 66 far 0 94 0 - 5.6-6.0 HG2 ARG 66 - HB3 LYS 58 far 0 64 0 - 8.7-9.2 HG2 LYS 58 - HB2 ARG 66 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2038 from cnoeabs.peaks (1.13, 1.59, 29.68 ppm; 4.92 A): 2 out of 11 assignments used, quality = 1.00: * HG3 ARG 66 + HB2 ARG 66 OK 100 100 100 100 3.0-3.0 2.9=100 QD1 LEU 36 + HB3 LYS 58 OK 56 56 100 100 4.6-4.7 10871/3.6=80...(10) HG LEU 51 - HB2 ARG 66 far 0 91 0 - 5.5-5.8 HB VAL 14 - HG13 ILE 77 far 0 76 0 - 7.3-8.0 HB2 LEU 51 - HG13 ILE 77 far 0 56 0 - 7.5-8.2 HD3 LYS 52 - HB2 ARG 66 far 0 84 0 - 7.7-8.6 QD1 LEU 36 - HB2 ARG 66 far 0 94 0 - 7.9-8.4 HG3 ARG 66 - HB3 LYS 58 far 0 64 0 - 8.4-9.0 HB2 LEU 51 - HB2 ARG 66 far 0 81 0 - 8.4-8.7 HG LEU 51 - HG13 ILE 77 far 0 65 0 - 8.9-9.5 HG LEU 51 - HB3 LYS 58 far 0 53 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (8.54, 1.59, 29.68 ppm; 4.71 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 67 + HB2 ARG 66 OK 100 100 100 100 4.0-4.1 4.7=100 H GLU 56 - HB2 ARG 66 poor 20 100 20 - 4.6-5.2 H GLU 56 - HB3 LYS 58 far 0 64 0 - 5.5-5.7 H VAL 14 - HG13 ILE 77 far 0 78 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2042 from cnoeabs.peaks (3.67, 1.71, 29.68 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 63 + HB3 ARG 66 OK 100 100 100 100 4.1-4.2 1964=89, 6851/6860=62...(9) HA LEU 55 - HB3 ARG 66 far 0 70 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 2043 from cnoeabs.peaks (7.83, 1.71, 29.68 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.3-2.4 6860=100, 6859/1.8=77...(11) Violated in 0 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (3.46, 1.71, 29.68 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.6-2.6 3.0=100 HA LEU 51 - HB3 ARG 66 far 0 98 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (1.59, 1.71, 29.68 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 55 - HB3 ARG 66 far 0 96 0 - 3.5-4.1 HG13 ILE 67 - HB3 ARG 66 far 0 99 0 - 4.7-4.9 QB ALA 62 - HB3 ARG 66 far 0 98 0 - 5.1-5.5 HB3 LYS 58 - HB3 ARG 66 far 0 65 0 - 6.2-6.6 HD2 LYS 58 - HB3 ARG 66 far 0 73 0 - 7.3-7.8 HB2 LEU 70 - HB3 ARG 66 far 0 95 0 - 7.7-8.1 HG LEU 36 - HB3 ARG 66 far 0 88 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.71, 1.71, 29.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 66 + HB3 ARG 66 OK 100 100 - 100 Peak 2047 from cnoeabs.peaks (1.29, 1.71, 29.68 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HB3 ARG 66 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 61 - HB3 ARG 66 far 14 94 15 - 4.6-4.9 HG2 LYS 58 - HB3 ARG 66 far 0 99 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (1.13, 1.71, 29.68 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.4-2.6 2.9=100 HG LEU 51 - HB3 ARG 66 far 0 91 0 - 7.0-7.4 QD1 LEU 36 - HB3 ARG 66 far 0 94 0 - 7.7-8.1 HD3 LYS 52 - HB3 ARG 66 far 0 84 0 - 9.4-10.3 HB2 LEU 51 - HB3 ARG 66 far 0 81 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (2.90, 1.71, 29.68 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HB3 ARG 66 OK 100 100 100 100 2.6-3.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 2051 from cnoeabs.peaks (8.54, 1.71, 29.68 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HB3 ARG 66 OK 100 100 100 100 3.8-3.8 6875=100, 6865/6860=70...(10) H GLU 56 - HB3 ARG 66 far 0 100 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (7.83, 1.29, 28.16 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HG2 ARG 66 OK 100 100 100 100 3.5-4.0 6861=100, 6860/2.9=85...(9) Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (3.46, 1.29, 28.16 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 66 + HG2 ARG 66 OK 100 100 100 100 3.6-3.7 3.8=100 HA LEU 51 - HG2 ARG 66 far 0 98 0 - 9.1-10.0 HA GLN 49 - HG2 ARG 66 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2054 from cnoeabs.peaks (1.59, 1.29, 28.16 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-2.5 2.9=100 HG13 ILE 67 + HG2 ARG 66 OK 97 99 100 98 2.5-3.2 2.1/11166=64, 1808=38...(14) HB2 LEU 55 - HG2 ARG 66 far 0 96 0 - 4.4-5.3 HB2 LEU 70 - HG2 ARG 66 far 0 95 0 - 5.6-6.1 QB ALA 62 - HG2 ARG 66 far 0 98 0 - 6.7-7.2 HB3 LYS 58 - HG2 ARG 66 far 0 65 0 - 8.7-9.2 HD2 LYS 58 - HG2 ARG 66 far 0 73 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (1.71, 1.29, 28.16 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 3.0-3.0 2.9=100 HG LEU 55 - HG2 ARG 66 far 0 79 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 2056 from cnoeabs.peaks (1.29, 1.29, 28.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 66 + HG2 ARG 66 OK 100 100 - 100 Peak 2057 from cnoeabs.peaks (1.13, 1.29, 28.16 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 51 - HG2 ARG 66 far 0 91 0 - 6.7-7.4 HD3 LYS 52 - HG2 ARG 66 far 0 84 0 - 7.1-8.1 HB2 LEU 51 - HG2 ARG 66 far 0 81 0 - 9.6-10.3 QD1 LEU 36 - HG2 ARG 66 far 0 94 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (2.79, 1.29, 28.16 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.3-3.0 2.8=100 HE3 LYS 52 - HG2 ARG 66 far 0 99 0 - 5.6-6.9 HB2 PHE 10 - HG2 ARG 66 far 0 85 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (2.90, 1.29, 28.16 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HG2 ARG 66 OK 100 100 100 100 2.2-2.7 2.8=100 Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (8.54, 1.29, 28.16 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HG2 ARG 66 OK 100 100 100 100 2.6-3.3 6876=100, 2132/11166=74...(11) H GLU 56 - HG2 ARG 66 far 0 100 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 2061 from cnoeabs.peaks (7.83, 1.13, 28.16 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.5-2.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (3.46, 1.13, 28.16 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HG3 ARG 66 OK 100 100 100 100 3.7-3.9 3.8=100 HA ALA 95 - HD3 LYS 98 far 0 48 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (1.59, 1.13, 28.16 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 3.0-3.0 2.9=100 HG13 ILE 67 + HG3 ARG 66 OK 99 99 100 99 2.2-2.6 2.1/8428=72, ~11166=51...(13) HB2 LEU 55 - HG3 ARG 66 far 0 96 0 - 5.3-5.9 QB ALA 62 - HG3 ARG 66 far 0 98 0 - 5.3-5.9 HB2 LEU 70 - HG3 ARG 66 far 0 95 0 - 6.9-7.6 HB3 LYS 58 - HG3 ARG 66 far 0 65 0 - 8.4-9.0 HD2 LYS 58 - HG3 ARG 66 far 0 73 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (1.71, 1.13, 28.16 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.4-2.6 2.9=100 HG LEU 55 - HG3 ARG 66 far 0 79 0 - 7.1-7.6 HB2 GLN 96 - HD3 LYS 98 far 0 53 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2065 from cnoeabs.peaks (1.29, 1.13, 28.16 ppm; 3.05 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 98 + HD3 LYS 98 OK 35 47 85 89 2.1-4.0 3.5=66, 3.0/2693=21...(10) HB ILE 61 - HG3 ARG 66 far 0 94 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (1.13, 1.13, 28.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 66 + HG3 ARG 66 OK 100 100 - 100 HD3 LYS 98 + HD3 LYS 98 OK 47 47 - 100 Peak 2067 from cnoeabs.peaks (2.79, 1.13, 28.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.3-2.9 2.8=100 HE3 LYS 52 - HG3 ARG 66 far 0 99 0 - 7.1-8.4 HB2 PHE 10 - HG3 ARG 66 far 0 85 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2068 from cnoeabs.peaks (2.90, 1.13, 28.16 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HD3 ARG 66 + HG3 ARG 66 OK 100 100 100 100 2.7-3.0 2.8=100 HB3 ASN 78 - HD3 LYS 98 far 0 55 0 - 8.1-9.7 HE3 LYS 88 - HD3 LYS 98 far 0 45 0 - 9.1-11.5 HB3 ASP 82 - HD3 LYS 98 far 0 30 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2069 from cnoeabs.peaks (8.54, 1.13, 28.16 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HG3 ARG 66 OK 100 100 100 100 2.1-2.6 6877=100, 6876/1.8=97...(11) H GLU 56 - HG3 ARG 66 far 0 100 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (1.59, 2.79, 42.68 ppm; 4.16 A): 3 out of 7 assignments used, quality = 1.00: * HB2 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.4-3.6 3.4=100 HG13 ILE 67 + HD2 ARG 66 OK 34 99 35 99 3.8-5.0 ~11166=47, ~11165=43...(14) HB2 LEU 55 + HD2 ARG 66 OK 29 96 30 99 3.5-5.2 1.8/9714=33, 2081/1.8=29...(25) QB ALA 62 - HD2 ARG 66 far 0 98 0 - 5.7-7.1 HB3 LYS 58 - HD2 ARG 66 far 0 65 0 - 6.5-8.1 HB2 LEU 70 - HD2 ARG 66 far 0 95 0 - 7.7-8.9 HD2 LYS 58 - HD2 ARG 66 far 0 73 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (1.71, 2.79, 42.68 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-3.7 3.4=100 HG LEU 55 - HD2 ARG 66 far 0 79 0 - 5.7-7.4 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (1.29, 2.79, 42.68 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.3-3.0 2.8=100 HB ILE 61 - HD2 ARG 66 far 0 94 0 - 4.6-6.5 HG2 LYS 58 - HD2 ARG 66 far 0 99 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (1.13, 2.79, 42.68 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.3-2.9 2.8=100 HG LEU 51 - HD2 ARG 66 far 0 91 0 - 7.4-9.0 HD3 LYS 52 - HD2 ARG 66 far 0 84 0 - 8.0-10.1 QD1 LEU 36 - HD2 ARG 66 far 0 94 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2076 from cnoeabs.peaks (2.79, 2.79, 42.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 Peak 2077 from cnoeabs.peaks (2.90, 2.79, 42.68 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2078 from cnoeabs.peaks (8.54, 2.79, 42.68 ppm; 5.52 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + HD2 ARG 66 OK 100 100 100 100 4.4-5.0 6876/2.8=92, 6875/3.4=89...(10) H GLU 56 + HD2 ARG 66 OK 60 100 60 100 4.4-5.9 3.0/9525=87...(11) Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (1.59, 2.90, 42.68 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.3-3.4 3.4=100 HB2 LEU 55 + HD3 ARG 66 OK 50 96 55 94 3.1-4.8 1.8/9717=21...(22) HG13 ILE 67 - HD3 ARG 66 far 0 99 0 - 4.1-5.0 HB3 LYS 58 - HD3 ARG 66 far 0 65 0 - 6.6-8.6 QB ALA 62 - HD3 ARG 66 far 0 98 0 - 6.7-7.7 HB2 LEU 70 - HD3 ARG 66 far 0 95 0 - 6.8-8.0 HD2 LYS 58 - HD3 ARG 66 far 0 73 0 - 8.3-10.4 HG LEU 36 - HD3 ARG 66 far 0 88 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (1.71, 2.90, 42.68 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.6-3.7 3.4=100 HG LEU 55 - HD3 ARG 66 far 0 79 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (1.29, 2.90, 42.68 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-2.7 2.8=100 HB ILE 61 - HD3 ARG 66 far 0 94 0 - 5.1-7.1 HG2 LYS 58 - HD3 ARG 66 far 0 99 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (1.13, 2.90, 42.68 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.7-3.0 2.8=100 HG LEU 51 - HD3 ARG 66 far 0 91 0 - 7.1-8.0 HD3 LYS 52 - HD3 ARG 66 far 0 84 0 - 7.1-8.9 QD1 LEU 36 - HD3 ARG 66 far 0 94 0 - 8.7-10.6 HB2 LEU 51 - HD3 ARG 66 far 0 81 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (2.79, 2.90, 42.68 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 52 - HD3 ARG 66 far 0 99 0 - 5.5-7.6 HB2 PHE 10 - HD3 ARG 66 far 0 85 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2086 from cnoeabs.peaks (2.90, 2.90, 42.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 Peak 2087 from cnoeabs.peaks (8.54, 2.90, 42.68 ppm; 5.44 A): 2 out of 2 assignments used, quality = 1.00: * H ILE 67 + HD3 ARG 66 OK 100 100 100 100 4.8-5.1 6876/2.8=91, 6875/3.4=87...(8) H GLU 56 + HD3 ARG 66 OK 100 100 100 100 4.1-5.5 6725/9522=87...(12) Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (8.54, 3.56, 64.10 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + HA ILE 67 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 56 - HA ILE 67 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2089 from cnoeabs.peaks (3.56, 3.56, 64.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 67 + HA ILE 67 OK 100 100 - 100 Peak 2090 from cnoeabs.peaks (1.81, 3.56, 64.10 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HA ILE 67 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (0.90, 3.56, 64.10 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + HA ILE 67 OK 100 100 100 100 2.3-2.4 2109=100, 2135/2133=56...(23) HG3 LYS 52 - HA ILE 67 far 0 57 0 - 5.8-9.3 QG1 VAL 69 - HA ILE 67 far 0 99 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 2092 from cnoeabs.peaks (1.25, 3.56, 64.10 ppm; 3.86 A increased from 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 67 + HA ILE 67 OK 100 100 100 100 3.7-3.7 2117=100, 1.8/2097=89...(18) HD2 LYS 52 - HA ILE 67 far 0 100 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 2093 from cnoeabs.peaks (1.60, 3.56, 64.10 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HA ILE 67 OK 100 100 100 100 2.9-3.0 2125=93, 2.1/2133=68...(19) HB2 LEU 70 - HA ILE 67 far 0 99 0 - 4.0-4.3 HB2 ARG 66 - HA ILE 67 far 0 99 0 - 4.8-4.9 HB2 LEU 55 - HA ILE 67 far 0 100 0 - 7.0-7.5 QB ALA 62 - HA ILE 67 far 0 90 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2094 from cnoeabs.peaks (0.80, 3.56, 64.10 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * QD1 ILE 67 + HA ILE 67 OK 100 100 100 100 2.0-2.0 2133=100, 2135/2109=69...(19) QG2 VAL 69 - HA ILE 67 far 0 90 0 - 4.2-4.4 HG2 LYS 52 - HA ILE 67 far 0 99 0 - 6.1-9.2 HB3 LEU 55 - HA ILE 67 far 0 73 0 - 7.5-7.9 QD2 LEU 36 - HA ILE 67 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (7.59, 3.56, 64.10 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HA ILE 67 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (8.17, 3.56, 64.10 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HA ILE 67 OK 100 100 100 100 3.6-3.8 6938=100, 6948/2098=63...(9) Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (1.61, 3.56, 64.10 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.99: HG13 ILE 67 + HA ILE 67 OK 99 99 100 100 2.9-3.0 2125=93, 2.1/2133=68...(19) ! HB2 LEU 70 - HA ILE 67 far 0 100 0 - 4.0-4.3 HB2 ARG 66 - HA ILE 67 far 0 95 0 - 4.8-4.9 HB2 LEU 55 - HA ILE 67 far 0 100 0 - 7.0-7.5 QB ALA 62 - HA ILE 67 far 0 77 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2098 from cnoeabs.peaks (1.95, 3.56, 64.10 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 70 + HA ILE 67 OK 100 100 100 100 2.6-2.8 2213=65, 3.1/8426=58...(11) HB VAL 69 - HA ILE 67 far 0 88 0 - 7.1-7.3 HB3 GLU 63 - HA ILE 67 far 0 100 0 - 7.7-8.0 HB2 GLU 56 - HA ILE 67 far 0 68 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (3.99, 1.81, 37.34 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 64 + HB ILE 67 OK 100 100 100 100 2.3-2.3 1998=100, 8402/2.1=56...(11) Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (8.54, 1.81, 37.34 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + HB ILE 67 OK 100 100 100 100 2.4-2.5 6881=100, 6874/3.0=54...(22) Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (3.56, 1.81, 37.34 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 67 + HB ILE 67 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2102 from cnoeabs.peaks (1.81, 1.81, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HB ILE 67 OK 100 100 - 100 Peak 2103 from cnoeabs.peaks (0.90, 1.81, 37.34 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + HB ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 69 - HB ILE 67 far 0 99 0 - 6.7-6.9 HG3 LYS 52 - HB ILE 67 far 0 57 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (1.25, 1.81, 37.34 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 67 + HB ILE 67 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (1.60, 1.81, 37.34 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HB ILE 67 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 ARG 66 - HB ILE 67 far 0 99 0 - 6.3-6.4 QB ALA 62 - HB ILE 67 far 0 90 0 - 6.5-6.6 HB2 LEU 70 - HB ILE 67 far 0 99 0 - 6.8-7.2 HB2 LEU 55 - HB ILE 67 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (0.80, 1.81, 37.34 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 67 + HB ILE 67 OK 100 100 100 100 3.2-3.2 3.2=100 QG2 VAL 69 - HB ILE 67 far 0 90 0 - 5.5-5.6 HB3 LEU 55 - HB ILE 67 far 0 73 0 - 8.9-9.2 HG2 LYS 52 - HB ILE 67 far 0 99 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (7.59, 1.81, 37.34 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HB ILE 67 OK 100 100 100 100 2.7-2.8 6895=100, 2115/2.1=69...(13) Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (8.54, 0.90, 17.00 ppm; 3.79 A increased from 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + QG2 ILE 67 OK 100 100 100 100 3.8-3.8 6882=87, 6881/2.1=86...(19) H GLU 56 - QG2 ILE 67 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (3.56, 0.90, 17.00 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.3-2.4 2091=92, 2133/2114=53...(23) HA THR 74 - QG2 ILE 67 far 0 94 0 - 9.2-9.5 HA GLU 56 - QG2 ILE 67 far 0 94 0 - 9.4-10.0 HA TRP 48 - QG2 ILE 67 far 0 94 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2110 from cnoeabs.peaks (1.81, 0.90, 17.00 ppm; 2.71 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (0.90, 0.90, 17.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 67 + QG2 ILE 67 OK 100 100 - 100 Peak 2112 from cnoeabs.peaks (1.25, 0.90, 17.00 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.3-2.4 2119=96, 2.1/2135=76...(18) HD2 LYS 52 - QG2 ILE 67 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (1.60, 0.90, 17.00 ppm; 3.23 A increased from 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + QG2 ILE 67 OK 100 100 100 100 3.2-3.2 3.2=100 HB2 LEU 70 - QG2 ILE 67 far 0 99 0 - 4.7-5.0 HB2 ARG 66 - QG2 ILE 67 far 0 99 0 - 6.3-6.4 QB ALA 62 - QG2 ILE 67 far 0 90 0 - 7.1-7.2 HB2 LEU 55 - QG2 ILE 67 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (0.80, 0.90, 17.00 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD1 ILE 67 + QG2 ILE 67 OK 100 100 100 100 2.0-2.1 2135=100, 2.1/2112=39...(17) QG2 VAL 69 - QG2 ILE 67 far 0 90 0 - 5.2-5.4 HG2 LYS 52 - QG2 ILE 67 far 0 99 0 - 7.0-9.7 HB3 LEU 55 - QG2 ILE 67 far 0 73 0 - 8.6-8.9 QG2 VAL 102 - QG2 ILE 67 far 0 61 0 - 9.5-9.7 QD2 LEU 36 - QG2 ILE 67 far 0 99 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 2115 from cnoeabs.peaks (7.59, 0.90, 17.00 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + QG2 ILE 67 OK 100 100 100 100 3.4-3.6 6896=98, 6895/2.1=75...(12) Violated in 1 structures by 0.00 A. Peak 2116 from cnoeabs.peaks (8.54, 1.25, 28.69 ppm; 3.75 A increased from 3.34 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 67 + HG12 ILE 67 OK 100 100 100 100 3.7-3.7 6883=96, 6874/1.8=91...(20) Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (3.56, 1.25, 28.69 ppm; 3.73 A increased from 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 67 + HG12 ILE 67 OK 100 100 100 100 3.7-3.7 2092=90, 2093/1.8=86...(18) HA GLU 56 - HG12 ILE 67 far 0 94 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (1.81, 1.25, 28.69 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2119 from cnoeabs.peaks (0.90, 1.25, 28.69 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.3-2.4 2112=100, 2114/2.1=78...(18) HG3 LYS 52 - HG12 ILE 67 far 0 57 0 - 8.0-11.5 QG1 VAL 69 - HG12 ILE 67 far 0 99 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 2120 from cnoeabs.peaks (1.25, 1.25, 28.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 67 + HG12 ILE 67 OK 100 100 - 100 Peak 2121 from cnoeabs.peaks (1.60, 1.25, 28.69 ppm; 2.53 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HG12 ILE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 66 - HG12 ILE 67 far 0 99 0 - 6.7-6.8 QB ALA 62 - HG12 ILE 67 far 0 90 0 - 7.1-7.2 HB2 LEU 70 - HG12 ILE 67 far 0 99 0 - 7.5-7.8 HB2 LEU 55 - HG12 ILE 67 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (0.80, 1.25, 28.69 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 67 + HG12 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 69 - HG12 ILE 67 far 0 90 0 - 6.8-7.0 HG2 LYS 52 - HG12 ILE 67 far 0 99 0 - 8.9-11.8 HB3 LEU 55 - HG12 ILE 67 far 0 73 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (7.59, 1.25, 28.69 ppm; 5.10 A increased from 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + HG12 ILE 67 OK 100 100 100 100 5.0-5.1 6895/3.0=95, 6897=95...(11) Violated in 0 structures by 0.00 A. Peak 2124 from cnoeabs.peaks (8.54, 1.60, 28.69 ppm; 3.22 A): 1 out of 6 assignments used, quality = 1.00: * H ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.3-2.3 6884=100, 2116/1.8=55...(22) H ASP 46 - HB2 GLN 50 far 0 62 0 - 6.6-6.9 H GLU 56 - HD2 LYS 58 far 0 84 0 - 6.8-7.1 H GLU 56 - HG13 ILE 67 far 0 100 0 - 8.8-9.4 H GLU 56 - HB2 GLN 50 far 0 81 0 - 9.0-9.4 H ILE 28 - HD2 LYS 58 far 0 71 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (3.56, 1.60, 28.69 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.9-3.0 2093=100, 2133/2.1=70...(19) HA TRP 48 - HB2 GLN 50 far 0 72 0 - 6.5-6.8 HB3 TRP 60 - HD2 LYS 58 far 0 79 0 - 7.3-7.5 HA GLU 56 - HD2 LYS 58 far 0 75 0 - 7.3-7.7 HA GLU 56 - HG13 ILE 67 far 0 94 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (1.81, 1.60, 28.69 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.5-2.5 3.0=100 HB VAL 29 - HD3 LYS 31 far 0 84 0 - 4.5-7.5 HB VAL 29 - HD2 LYS 31 far 0 84 0 - 5.5-7.6 HB ILE 23 - HB2 GLN 50 far 0 42 0 - 8.4-8.9 HB3 GLU 56 - HD2 LYS 58 far 0 71 0 - 9.2-9.5 HB3 GLU 56 - HG13 ILE 67 far 0 91 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (0.90, 1.60, 28.69 ppm; 3.26 A increased from 3.07 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 67 + HG13 ILE 67 OK 100 100 100 100 3.2-3.2 3.2=100 HG3 LYS 52 - HG13 ILE 67 far 0 57 0 - 7.0-10.4 QG1 VAL 69 - HG13 ILE 67 far 0 99 0 - 7.3-7.5 HG3 LYS 52 - HB2 GLN 50 far 0 41 0 - 7.5-9.7 QG1 VAL 69 - HD2 LYS 58 far 0 82 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 2128 from cnoeabs.peaks (1.25, 1.60, 28.69 ppm; 2.48 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 67 + HG13 ILE 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 58 - HD2 LYS 58 far 0 53 0 - 3.0-3.0 HB ILE 61 - HD2 LYS 58 far 0 66 0 - 4.7-4.9 HG13 ILE 23 - HB2 GLN 50 far 0 71 0 - 6.7-7.3 HD2 LYS 52 - HB2 GLN 50 far 0 82 0 - 8.4-9.4 HB ILE 61 - HG13 ILE 67 far 0 85 0 - 8.8-9.1 HD2 LYS 52 - HG13 ILE 67 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2129 from cnoeabs.peaks (1.60, 1.60, 28.69 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + HG13 ILE 67 OK 100 100 - 100 HD2 LYS 58 + HD2 LYS 58 OK 69 69 - 100 HD2 LYS 31 + HD2 LYS 31 OK 64 64 - 100 HD3 LYS 31 + HD3 LYS 31 OK 64 64 - 100 HB2 GLN 50 + HB2 GLN 50 OK 61 61 - 100 Peak 2130 from cnoeabs.peaks (0.80, 1.60, 28.69 ppm; 2.75 A): 1 out of 18 assignments used, quality = 1.00: * QD1 ILE 67 + HG13 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 - HD2 LYS 58 far 0 81 0 - 2.9-3.2 HB3 LEU 55 - HD2 LYS 58 far 0 55 0 - 4.8-5.5 QG2 VAL 69 - HG13 ILE 67 far 0 90 0 - 5.6-5.8 QG2 VAL 6 - HD3 LYS 31 far 0 47 0 - 6.2-13.7 HG2 LYS 52 - HB2 GLN 50 far 0 80 0 - 6.6-8.8 QG2 VAL 6 - HD2 LYS 31 far 0 47 0 - 7.0-13.9 QG2 VAL 69 - HD2 LYS 58 far 0 70 0 - 7.3-7.7 QG2 ILE 28 - HD2 LYS 31 far 0 73 0 - 7.3-9.4 QG2 ILE 28 - HD3 LYS 31 far 0 73 0 - 7.4-9.5 HB3 LEU 55 - HG13 ILE 67 far 0 73 0 - 7.4-7.8 QG2 VAL 6 - HD2 LYS 58 far 0 47 0 - 7.6-11.3 QG2 ILE 23 - HB2 GLN 50 far 0 82 0 - 7.8-8.3 HG2 LYS 52 - HG13 ILE 67 far 0 99 0 - 7.8-10.7 QD2 LEU 36 - HB2 GLN 50 far 0 79 0 - 9.4-10.0 QG2 VAL 69 - HB2 GLN 50 far 0 68 0 - 9.5-9.9 QD2 LEU 36 - HG13 ILE 67 far 0 99 0 - 9.8-10.1 QD1 ILE 11 - HD2 LYS 31 far 0 50 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (7.59, 1.60, 28.69 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 68 + HG13 ILE 67 OK 100 100 100 100 4.3-4.4 6898=100, 6895/3.0=86...(11) H GLN 49 - HB2 GLN 50 far 0 65 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 2132 from cnoeabs.peaks (8.54, 0.80, 12.36 ppm; 3.73 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 67 + QD1 ILE 67 OK 100 100 100 100 3.4-3.5 6885=99, 6874/2.1=84...(23) H GLU 56 - QD1 ILE 67 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (3.56, 0.80, 12.36 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.0-2.0 2094=80, 2109/2135=61...(19) HA GLU 56 - QD1 ILE 67 far 0 94 0 - 6.9-7.4 HA TRP 48 - QD1 ILE 67 far 0 94 0 - 9.0-9.6 HA THR 74 - QD1 ILE 67 far 0 94 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (1.81, 0.80, 12.36 ppm; 3.25 A increased from 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 67 + QD1 ILE 67 OK 100 100 100 100 3.2-3.2 3.2=100 HB3 GLU 56 - QD1 ILE 67 far 0 91 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (0.90, 0.80, 12.36 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QG2 ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.0-2.1 2114=100, 2112/2.1=39...(17) HG3 LYS 52 - QD1 ILE 67 far 0 57 0 - 4.7-7.7 QG1 VAL 69 - QD1 ILE 67 far 0 99 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 2136 from cnoeabs.peaks (1.25, 0.80, 12.36 ppm; 2.57 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 LYS 52 - QD1 ILE 67 far 0 100 0 - 6.4-7.9 HB ILE 61 - QD1 ILE 67 far 0 85 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (1.60, 0.80, 12.36 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 67 + QD1 ILE 67 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 70 - QD1 ILE 67 far 0 99 0 - 4.5-4.8 HB2 ARG 66 - QD1 ILE 67 far 0 99 0 - 4.7-4.8 HB2 LEU 55 - QD1 ILE 67 far 0 100 0 - 6.4-6.8 QB ALA 62 - QD1 ILE 67 far 0 90 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 2138 from cnoeabs.peaks (0.80, 0.80, 12.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 67 + QD1 ILE 67 OK 100 100 - 100 Peak 2139 from cnoeabs.peaks (7.59, 0.80, 12.36 ppm; 4.72 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 68 + QD1 ILE 67 OK 100 100 100 100 4.7-4.7 2115/2114=92...(9) Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (7.59, 4.51, 56.73 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 68 + HA ASN 68 OK 100 100 100 100 2.8-2.8 3.0=100 H ASN 68 - HA ASP 65 far 0 40 0 - 3.7-3.7 Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (4.51, 4.51, 56.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 68 + HA ASN 68 OK 100 100 - 100 Peak 2142 from cnoeabs.peaks (3.00, 4.51, 56.73 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.96: * HB2 ASN 68 + HA ASN 68 OK 96 100 100 96 2.3-2.4 2152=86, ~6902=16...(9) HB3 ASN 68 - HA ASP 65 far 0 40 0 - 3.0-3.0 HB3 ASN 68 - HA ASN 68 far 0 100 0 - 3.0-3.0 HB2 ASN 68 - HA ASP 65 far 0 40 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (3.00, 4.51, 56.73 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.96: HB2 ASN 68 + HA ASN 68 OK 96 100 100 96 2.3-2.4 2152=86, ~6902=16...(9) HB3 ASN 68 - HA ASP 65 far 0 40 0 - 3.0-3.0 ! HB3 ASN 68 - HA ASN 68 far 0 100 0 - 3.0-3.0 HB2 ASN 68 - HA ASP 65 far 0 40 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 2144 from cnoeabs.peaks (7.05, 4.51, 56.73 ppm; 4.60 A increased from 4.33 A): 2 out of 6 assignments used, quality = 0.58: * HD21 ASN 68 + HA ASN 68 OK 35 100 35 100 4.7-4.7 4.4=100 QD PHE 10 + HA ASP 65 OK 35 37 100 93 3.8-4.6 10728/3.0=45...(9) HE22 GLN 72 - HA ASN 68 far 10 100 10 - 4.4-5.0 HD21 ASN 68 - HA ASP 65 far 0 40 0 - 5.4-5.5 HE22 GLN 72 - HA ASP 65 far 0 39 0 - 7.7-8.0 QD PHE 10 - HA ASN 68 far 0 98 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (7.99, 4.51, 56.73 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.40: HD22 ASN 68 + HA ASP 65 OK 40 40 100 100 3.8-4.0 6915=100, 9773/9764=36...(7) ! HD22 ASN 68 - HA ASN 68 far 0 100 0 - 4.2-4.3 Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (7.68, 4.51, 56.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HA ASN 68 OK 100 100 100 100 3.6-3.6 3.6=100 H VAL 69 - HA ASP 65 far 0 40 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 2147 from cnoeabs.peaks (8.94, 4.51, 56.73 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + HA ASN 68 OK 100 100 100 100 3.3-3.4 6956=100, 6968/2149=69...(9) H ASN 71 - HA ASP 65 far 0 40 0 - 7.8-7.9 H ILE 11 - HA ASP 65 far 0 27 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2148 from cnoeabs.peaks (2.94, 4.51, 56.73 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: ! HB2 ASN 71 - HA ASN 68 far 0 100 0 - 4.1-4.3 HB2 ASN 71 - HA ASP 65 far 0 40 0 - 9.9-10.1 Violated in 20 structures by 1.32 A. Peak 2149 from cnoeabs.peaks (3.11, 4.51, 56.73 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HB3 ASN 71 + HA ASN 68 OK 99 100 100 99 2.6-2.7 2263=78, 1.8/2255=45...(9) HB3 ASN 71 - HA ASP 65 far 0 40 0 - 8.2-8.4 HB2 HIS 7 - HA ASP 65 far 0 39 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2150 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 1 out of 6 assignments used, quality = 0.59: HA ASN 68 + HB2 ASN 68 OK 59 61 100 96 2.3-2.4 3.0=82, ~6902=21...(10) HA ASP 65 - HB3 ASN 68 far 0 100 0 - 3.0-3.0 HA ASN 68 - HB3 ASN 68 far 0 61 0 - 3.0-3.0 ! HA ASP 65 - HB2 ASN 68 far 0 100 0 - 4.2-4.4 HA ILE 11 - HB3 ASN 68 far 0 88 0 - 8.0-8.4 HA ILE 11 - HB2 ASN 68 far 0 88 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (7.59, 3.00, 38.47 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: H ASN 68 + HB3 ASN 68 OK 100 100 100 100 2.3-2.3 6902=100, 6905/6926=38...(15) ! H ASN 68 - HB2 ASN 68 far 0 100 0 - 2.8-2.9 Violated in 0 structures by 0.00 A. Peak 2152 from cnoeabs.peaks (4.51, 3.00, 38.47 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 68 + HB2 ASN 68 OK 100 100 100 100 2.3-2.4 2143=100, ~6902=19...(9) HA ASP 65 - HB3 ASN 68 far 0 61 0 - 3.0-3.0 HA ASN 68 - HB3 ASN 68 far 0 100 0 - 3.0-3.0 HA ASP 65 - HB2 ASN 68 far 0 61 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 * HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Peak 2154 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Reference assignment not found: HB3 ASN 68 - HB2 ASN 68 Peak 2155 from cnoeabs.peaks (7.05, 3.00, 38.47 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HD21 ASN 68 + HB3 ASN 68 OK 100 100 100 100 3.4-3.5 3.5=100 ! HD21 ASN 68 - HB2 ASN 68 far 0 100 0 - 4.0-4.0 HE22 GLN 72 - HB3 ASN 68 far 0 100 0 - 5.0-5.5 HE22 GLN 72 - HB2 ASN 68 far 0 100 0 - 5.1-5.6 QD PHE 10 - HB3 ASN 68 far 0 98 0 - 5.7-6.6 QD PHE 10 - HB2 ASN 68 far 0 98 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (7.99, 3.00, 38.47 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 68 + HB3 ASN 68 OK 100 100 100 100 2.2-2.2 6917=100, 6904/6901=36...(7) ! HD22 ASN 68 - HB2 ASN 68 far 0 100 0 - 3.4-3.4 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (7.68, 3.00, 38.47 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: H VAL 69 + HB3 ASN 68 OK 100 100 100 100 2.4-2.5 6927=100, 6905/6902=55...(10) ! H VAL 69 - HB2 ASN 68 far 0 100 0 - 3.8-3.9 Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (4.55, 3.00, 38.47 ppm; 2.82 A): 1 out of 6 assignments used, quality = 0.59: HA ASN 68 + HB2 ASN 68 OK 59 61 100 96 2.3-2.4 3.0=82, ~6902=21...(10) ! HA ASP 65 - HB3 ASN 68 far 0 100 0 - 3.0-3.0 HA ASN 68 - HB3 ASN 68 far 0 61 0 - 3.0-3.0 HA ASP 65 - HB2 ASN 68 far 0 100 0 - 4.2-4.4 HA ILE 11 - HB3 ASN 68 far 0 88 0 - 8.0-8.4 HA ILE 11 - HB2 ASN 68 far 0 88 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2159 from cnoeabs.peaks (7.59, 3.00, 38.47 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 68 + HB3 ASN 68 OK 100 100 100 100 2.3-2.3 6902=100, 6905/6926=38...(15) H ASN 68 - HB2 ASN 68 far 0 100 0 - 2.8-2.9 Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (4.51, 3.00, 38.47 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: HA ASN 68 + HB2 ASN 68 OK 100 100 100 100 2.3-2.4 2143=100, ~6902=19...(9) HA ASP 65 - HB3 ASN 68 far 0 61 0 - 3.0-3.0 ! HA ASN 68 - HB3 ASN 68 far 0 100 0 - 3.0-3.0 HA ASP 65 - HB2 ASN 68 far 0 61 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Reference assignment not found: HB2 ASN 68 - HB3 ASN 68 Peak 2162 from cnoeabs.peaks (3.00, 3.00, 38.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 68 + HB3 ASN 68 OK 100 100 - 100 HB2 ASN 68 + HB2 ASN 68 OK 100 100 - 100 Peak 2163 from cnoeabs.peaks (7.05, 3.00, 38.47 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HD21 ASN 68 + HB3 ASN 68 OK 100 100 100 100 3.4-3.5 3.5=100 HD21 ASN 68 - HB2 ASN 68 far 0 100 0 - 4.0-4.0 HE22 GLN 72 - HB3 ASN 68 far 0 100 0 - 5.0-5.5 HE22 GLN 72 - HB2 ASN 68 far 0 100 0 - 5.1-5.6 QD PHE 10 - HB3 ASN 68 far 0 98 0 - 5.7-6.6 QD PHE 10 - HB2 ASN 68 far 0 98 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 2164 from cnoeabs.peaks (7.99, 3.00, 38.47 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 68 + HB3 ASN 68 OK 100 100 100 100 2.2-2.2 6917=100, 6904/6901=36...(7) HD22 ASN 68 - HB2 ASN 68 far 0 100 0 - 3.4-3.4 Violated in 0 structures by 0.00 A. Peak 2165 from cnoeabs.peaks (7.68, 3.00, 38.47 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HB3 ASN 68 OK 100 100 100 100 2.4-2.5 6927=100, 6905/6902=55...(10) H VAL 69 - HB2 ASN 68 far 0 100 0 - 3.8-3.9 Violated in 0 structures by 0.00 A. Peak 2166 from cnoeabs.peaks (7.68, 3.86, 65.82 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 69 + HA VAL 69 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (3.86, 3.86, 65.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 69 + HA VAL 69 OK 100 100 - 100 Peak 2168 from cnoeabs.peaks (1.97, 3.86, 65.82 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 69 + HA VAL 69 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 GLN 72 - HA VAL 69 far 0 92 0 - 4.7-5.0 HB3 LEU 70 - HA VAL 69 far 0 88 0 - 5.6-5.7 HB3 GLU 101 - HA VAL 69 far 0 85 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (0.78, 3.86, 65.82 ppm; 3.29 A): 1 out of 8 assignments used, quality = 1.00: * QG2 VAL 69 + HA VAL 69 OK 100 100 100 100 3.2-3.2 3.2=100 QD1 ILE 23 - HA VAL 69 far 0 85 0 - 7.3-7.7 QD2 LEU 36 - HA VAL 69 far 0 99 0 - 7.5-7.8 QD1 ILE 67 - HA VAL 69 far 0 90 0 - 7.9-8.0 QG2 ILE 23 - HA VAL 69 far 0 87 0 - 8.2-8.6 QD1 ILE 11 - HA VAL 69 far 0 98 0 - 8.7-8.9 HB3 LEU 55 - HA VAL 69 far 0 99 0 - 9.0-9.4 HG2 LYS 52 - HA VAL 69 far 0 97 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (0.89, 3.86, 65.82 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 69 + HA VAL 69 OK 100 100 100 100 2.2-2.4 2189=100, 2.1/2183=62...(14) QD1 LEU 51 - HA VAL 69 far 0 68 0 - 6.0-6.3 QG2 ILE 67 - HA VAL 69 far 0 99 0 - 6.9-7.0 QG2 VAL 103 - HA VAL 69 far 0 100 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (8.17, 3.86, 65.82 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + HA VAL 69 OK 100 100 100 100 3.5-3.5 3.6=100 H PHE 10 - HA VAL 69 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (7.77, 3.86, 65.82 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HA VAL 69 OK 100 100 100 100 3.7-3.8 6987=98, 2303/2174=55...(11) HD22 ASN 71 - HA VAL 69 far 0 90 0 - 6.5-7.0 H VAL 102 - HA VAL 69 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2173 from cnoeabs.peaks (1.99, 3.86, 65.82 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HB VAL 69 + HA VAL 69 OK 92 92 100 100 2.5-2.5 3.0=100 ! HB2 GLN 72 - HA VAL 69 far 0 100 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (2.28, 3.86, 65.82 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.95: HG2 GLN 72 + HA VAL 69 OK 95 96 100 99 3.0-3.3 1.8/9873=59, 9872=55...(8) ! HB3 GLN 72 - HA VAL 69 far 0 100 0 - 4.2-4.4 HB2 GLU 75 - HA VAL 69 far 0 99 0 - 8.7-9.1 HG3 GLU 101 - HA VAL 69 far 0 100 0 - 8.9-9.1 HG2 GLU 101 - HA VAL 69 far 0 100 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (3.46, 1.97, 31.29 ppm; 5.00 A increased from 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 66 + HB VAL 69 OK 100 100 100 100 4.7-4.9 8455/2.1=98, 8419/2.1=95...(9) HA LEU 51 - HB VAL 69 far 0 98 0 - 7.6-8.0 HA ARG 66 - HB3 GLN 27 far 0 80 0 - 9.3-9.7 HA ARG 66 - HB2 GLN 27 far 0 80 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2176 from cnoeabs.peaks (7.68, 1.97, 31.29 ppm; 3.68 A increased from 3.10 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + HB VAL 69 OK 100 100 100 100 3.6-3.6 6931=99, 2188/2.1=88...(9) H LEU 51 - HB VAL 69 far 0 98 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2177 from cnoeabs.peaks (3.86, 1.97, 31.29 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 69 + HB VAL 69 OK 100 100 100 100 2.5-2.5 3.0=100 HA ILE 61 - HB2 GLN 27 far 0 46 0 - 7.3-7.6 HA ILE 61 - HB3 GLN 27 far 0 45 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (1.97, 1.97, 31.29 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 69 + HB VAL 69 OK 100 100 - 100 HB2 GLN 27 + HB2 GLN 27 OK 80 80 - 100 HB3 GLN 27 + HB3 GLN 27 OK 78 78 - 100 Peak 2179 from cnoeabs.peaks (0.78, 1.97, 31.29 ppm; 2.77 A): 2 out of 20 assignments used, quality = 1.00: * QG2 VAL 69 + HB VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 + HB3 GLN 27 OK 72 76 100 95 2.2-2.4 2.1/8253=35...(23) QD2 LEU 36 - HB2 GLN 27 far 0 77 0 - 3.4-3.6 QD2 LEU 36 - HB VAL 69 far 0 99 0 - 5.7-5.9 QG1 VAL 29 - HB2 GLN 27 far 0 59 0 - 6.0-6.0 QG2 ILE 28 - HB2 GLN 27 far 0 80 0 - 6.0-6.0 QD1 ILE 23 - HB VAL 69 far 0 85 0 - 6.2-6.6 QD1 ILE 11 - HB2 GLN 27 far 0 75 0 - 6.6-6.7 QD1 ILE 11 - HB3 GLN 27 far 0 74 0 - 6.7-6.9 QG2 ILE 28 - HB3 GLN 27 far 0 79 0 - 7.0-7.0 QG1 VAL 29 - HB3 GLN 27 far 0 59 0 - 7.1-7.1 HB3 LEU 55 - HB VAL 69 far 0 99 0 - 7.1-7.6 QG2 VAL 69 - HB3 GLN 27 far 0 80 0 - 7.5-7.7 QG2 ILE 23 - HB VAL 69 far 0 87 0 - 7.6-7.9 QD1 ILE 67 - HB VAL 69 far 0 90 0 - 8.0-8.2 QG2 VAL 69 - HB2 GLN 27 far 0 80 0 - 8.0-8.3 HB3 LEU 55 - HB3 GLN 27 far 0 77 0 - 8.3-8.8 QD1 ILE 11 - HB VAL 69 far 0 98 0 - 8.4-8.5 HG2 LYS 52 - HB VAL 69 far 0 97 0 - 8.4-10.4 HB3 LEU 55 - HB2 GLN 27 far 0 77 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2180 from cnoeabs.peaks (0.89, 1.97, 31.29 ppm; 2.83 A): 1 out of 9 assignments used, quality = 1.00: * QG1 VAL 69 + HB VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 51 - HB VAL 69 far 0 68 0 - 3.9-4.3 QG1 VAL 69 - HB3 GLN 27 far 0 80 0 - 6.7-6.9 QG1 VAL 69 - HB2 GLN 27 far 0 80 0 - 7.1-7.3 QD1 LEU 51 - HB3 GLN 27 far 0 47 0 - 7.5-7.9 QG2 ILE 67 - HB VAL 69 far 0 99 0 - 7.7-7.9 QG2 VAL 103 - HB VAL 69 far 0 100 0 - 8.1-8.7 QD1 LEU 51 - HB2 GLN 27 far 0 47 0 - 8.7-9.1 QG2 VAL 103 - HB3 GLN 27 far 0 79 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (8.17, 1.97, 31.29 ppm; 3.95 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 70 + HB VAL 69 OK 100 100 100 100 3.6-3.9 6944/2.1=82, 4.4=71...(8) H VAL 29 - HB2 GLN 27 far 0 67 0 - 5.7-5.7 H PHE 10 - HB2 GLN 27 far 0 80 0 - 6.3-6.5 H VAL 29 - HB3 GLN 27 far 0 66 0 - 6.8-6.8 H PHE 10 - HB3 GLN 27 far 0 80 0 - 7.0-7.3 H PHE 10 - HB VAL 69 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2182 from cnoeabs.peaks (7.68, 0.78, 22.09 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + QG2 VAL 69 OK 100 100 100 100 1.9-2.2 6932=89, 2188/2.1=76...(16) H LEU 51 - QG2 VAL 69 far 0 98 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (3.86, 0.78, 22.09 ppm; 3.20 A increased from 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 69 + QG2 VAL 69 OK 100 100 100 100 3.2-3.2 3.2=100 HA ILE 61 - QG2 VAL 69 far 0 65 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2184 from cnoeabs.peaks (1.97, 0.78, 22.09 ppm; 2.80 A): 1 out of 8 assignments used, quality = 1.00: * HB VAL 69 + QG2 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 70 - QG2 VAL 69 far 0 88 0 - 3.4-3.7 HB2 GLU 54 - QG2 VAL 69 far 0 96 0 - 6.5-7.6 HB2 GLN 72 - QG2 VAL 69 far 0 92 0 - 6.9-7.1 HB3 GLN 27 - QG2 VAL 69 far 0 100 0 - 7.5-7.7 HB2 GLN 27 - QG2 VAL 69 far 0 100 0 - 8.0-8.3 HB3 GLU 63 - QG2 VAL 69 far 0 79 0 - 8.5-8.7 HB3 GLU 101 - QG2 VAL 69 far 0 85 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (0.78, 0.78, 22.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 69 + QG2 VAL 69 OK 100 100 - 100 Peak 2186 from cnoeabs.peaks (0.89, 0.78, 22.09 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 69 + QG2 VAL 69 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 51 - QG2 VAL 69 far 0 68 0 - 3.1-3.5 QG2 ILE 67 - QG2 VAL 69 far 0 99 0 - 5.2-5.4 QG2 VAL 103 - QG2 VAL 69 far 0 100 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 2187 from cnoeabs.peaks (8.17, 0.78, 22.09 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + QG2 VAL 69 OK 100 100 100 100 1.9-2.3 6944=100, 6949/11285=62...(14) H PHE 10 - QG2 VAL 69 far 0 100 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (7.68, 0.89, 22.09 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.2-2.4 6933=89, 2182/2.1=47...(12) H LEU 51 - QG1 VAL 69 far 0 98 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (3.86, 0.89, 22.09 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.99: * HA VAL 69 + QG1 VAL 69 OK 99 100 100 99 2.2-2.4 2170=72, 2183/2.1=50...(14) HA ILE 61 - QG1 VAL 69 far 0 65 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (1.97, 0.89, 22.09 ppm; 2.76 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 69 + QG1 VAL 69 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 70 - QG1 VAL 69 far 0 88 0 - 5.8-5.9 HB2 GLN 72 - QG1 VAL 69 far 0 92 0 - 5.9-6.2 HB3 GLN 27 - QG1 VAL 69 far 0 100 0 - 6.7-6.9 HB3 GLU 101 - QG1 VAL 69 far 0 85 0 - 7.0-7.4 HB2 GLN 27 - QG1 VAL 69 far 0 100 0 - 7.1-7.3 HB2 GLU 54 - QG1 VAL 69 far 0 96 0 - 8.0-9.0 HB3 GLU 63 - QG1 VAL 69 far 0 79 0 - 9.4-9.7 HB VAL 6 - QG1 VAL 69 far 0 90 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 2191 from cnoeabs.peaks (0.78, 0.89, 22.09 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * QG2 VAL 69 + QG1 VAL 69 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 36 - QG1 VAL 69 far 0 99 0 - 4.4-4.7 HB3 LEU 55 - QG1 VAL 69 far 0 99 0 - 5.9-6.4 QD1 ILE 11 - QG1 VAL 69 far 0 98 0 - 6.1-6.3 QD1 ILE 23 - QG1 VAL 69 far 0 85 0 - 6.9-7.2 QD1 ILE 67 - QG1 VAL 69 far 0 90 0 - 6.9-7.1 QG2 ILE 28 - QG1 VAL 69 far 0 100 0 - 7.7-7.9 QG2 ILE 23 - QG1 VAL 69 far 0 87 0 - 7.8-8.2 HG2 LYS 52 - QG1 VAL 69 far 0 97 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (0.89, 0.89, 22.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 69 + QG1 VAL 69 OK 100 100 - 100 Peak 2193 from cnoeabs.peaks (8.17, 0.89, 22.09 ppm; 4.11 A increased from 3.29 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + QG1 VAL 69 OK 100 100 100 100 4.0-4.1 6945=100, 6944/2.1=87...(9) H PHE 10 - QG1 VAL 69 far 0 100 0 - 4.5-4.6 Violated in 0 structures by 0.00 A. Peak 2194 from cnoeabs.peaks (8.17, 3.95, 57.67 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HA LEU 70 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (3.95, 3.95, 57.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HA LEU 70 OK 100 100 - 100 Peak 2196 from cnoeabs.peaks (1.61, 3.95, 57.67 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 70 + HA LEU 70 OK 100 100 100 100 2.6-2.6 2.9=100 HB2 ARG 66 - HA LEU 70 far 0 95 0 - 6.6-6.9 HB2 LEU 55 - HA LEU 70 far 0 100 0 - 7.3-7.8 HG13 ILE 77 - HA LEU 70 far 0 71 0 - 7.5-7.9 HG13 ILE 67 - HA LEU 70 far 0 99 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (1.95, 3.95, 57.67 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 70 + HA LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 HB VAL 69 - HA LEU 70 far 0 88 0 - 4.3-4.4 HB2 GLU 54 - HA LEU 70 far 0 99 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (1.43, 3.95, 57.67 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 70 + HA LEU 70 OK 100 100 100 100 2.7-2.8 2.1/2231=88, 4.3=72...(18) HB3 LYS 52 - HA LEU 70 far 0 73 0 - 5.5-7.7 QB ALA 47 - HA LEU 70 far 0 100 0 - 7.2-7.6 HB ILE 77 - HA LEU 70 far 0 70 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (-0.14, 3.95, 57.67 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HA LEU 70 OK 100 100 100 100 2.0-2.2 2231=100, 2.1/2198=48...(24) Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (0.42, 3.95, 57.67 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HA LEU 70 OK 100 100 100 100 3.8-3.9 2239=100, 2.1/2231=91...(16) QD1 LEU 55 - HA LEU 70 far 0 99 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 2201 from cnoeabs.peaks (8.94, 3.95, 57.67 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + HA LEU 70 OK 100 100 100 100 3.5-3.5 3.6=100 H ALA 24 - HA LEU 70 far 0 92 0 - 8.8-9.1 H ILE 11 - HA LEU 70 far 0 81 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (8.38, 3.95, 57.67 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + HA LEU 70 OK 100 100 100 100 3.5-3.6 7023=100, 2328/2327=81...(12) H TRP 48 - HA LEU 70 far 0 71 0 - 7.6-7.9 H ILE 77 - HA LEU 70 far 0 70 0 - 8.2-8.5 H ASP 53 - HA LEU 70 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2203 from cnoeabs.peaks (1.52, 3.95, 57.67 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 73 + HA LEU 70 OK 100 100 100 100 2.5-2.7 2327=100, 2328/7023=46...(12) HG LEU 12 - HA LEU 70 far 0 100 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (3.56, 1.61, 40.19 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 67 + HB2 LEU 70 OK 100 100 100 100 4.0-4.3 2098/1.8=93, 8426/3.1=77...(9) HA TRP 48 - HB2 LEU 70 far 0 94 0 - 5.7-6.2 HA THR 74 - HB2 LEU 70 far 0 94 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (8.17, 1.61, 40.19 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HB2 LEU 70 OK 100 100 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2206 from cnoeabs.peaks (3.95, 1.61, 40.19 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.6-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (1.61, 1.61, 40.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 70 + HB2 LEU 70 OK 100 100 - 100 Peak 2208 from cnoeabs.peaks (1.95, 1.61, 40.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 70 + HB2 LEU 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 69 - HB2 LEU 70 far 0 88 0 - 6.4-6.6 HB2 GLU 56 - HB2 LEU 70 far 0 68 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (1.43, 1.61, 40.19 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 70 + HB2 LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LYS 52 - HB2 LEU 70 far 0 73 0 - 4.5-6.9 QB ALA 47 - HB2 LEU 70 far 0 100 0 - 8.3-8.7 HB ILE 77 - HB2 LEU 70 far 0 70 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (-0.14, 1.61, 40.19 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (0.42, 1.61, 40.19 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HB2 LEU 70 OK 100 100 100 100 2.4-2.5 3.1=100 QD1 LEU 55 - HB2 LEU 70 far 0 99 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 2212 from cnoeabs.peaks (8.94, 1.61, 40.19 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB2 LEU 70 OK 100 100 100 100 3.4-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (3.56, 1.95, 40.19 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 67 + HB3 LEU 70 OK 100 100 100 100 2.6-2.8 2098=100, 8426/3.1=73...(11) HA TRP 48 - HB3 LEU 70 far 0 94 0 - 7.0-7.5 HA THR 74 - HB3 LEU 70 far 0 94 0 - 7.9-8.2 HA GLU 56 - HB3 LEU 70 far 0 94 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2214 from cnoeabs.peaks (8.17, 1.95, 40.19 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.2-2.3 6948=100, 6947/1.8=85...(15) Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (3.95, 1.95, 40.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HB3 LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (1.61, 1.95, 40.19 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 70 + HB3 LEU 70 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 66 - HB3 LEU 70 far 0 95 0 - 5.1-5.6 HG13 ILE 67 - HB3 LEU 70 far 0 99 0 - 5.4-5.7 HB2 LEU 55 - HB3 LEU 70 far 0 100 0 - 6.6-7.3 QB ALA 62 - HB3 LEU 70 far 0 77 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (1.95, 1.95, 40.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 70 + HB3 LEU 70 OK 100 100 - 100 HB ILE 90 + HB ILE 90 OK 24 24 - 100 Peak 2218 from cnoeabs.peaks (1.43, 1.95, 40.19 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.5-2.5 2.9=100 HB2 LYS 88 - HB ILE 90 far 0 26 0 - 4.5-5.6 HB3 LYS 52 - HB3 LEU 70 far 0 73 0 - 5.1-7.7 QB ALA 47 - HB3 LEU 70 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2219 from cnoeabs.peaks (-0.14, 1.95, 40.19 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HB3 LEU 70 OK 100 100 100 100 3.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (0.42, 1.95, 40.19 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HB3 LEU 70 OK 100 100 100 100 2.1-2.3 3.1=100 QD1 LEU 55 - HB3 LEU 70 far 0 99 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (8.94, 1.95, 40.19 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB3 LEU 70 OK 100 100 100 100 2.7-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (8.17, 1.43, 26.43 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 70 + HG LEU 70 OK 100 100 100 100 2.6-3.0 6949=100, 6948/2.9=77...(14) Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (3.95, 1.43, 26.43 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + HG LEU 70 OK 100 100 100 100 2.7-2.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 2224 from cnoeabs.peaks (1.61, 1.43, 26.43 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 70 + HG LEU 70 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 ARG 66 - HG LEU 70 far 0 95 0 - 4.0-4.3 HB2 LEU 55 - HG LEU 70 far 0 100 0 - 4.7-5.2 HG13 ILE 67 - HG LEU 70 far 0 99 0 - 6.3-6.7 QB ALA 62 - HG LEU 70 far 0 77 0 - 9.2-9.5 HB2 GLN 50 - HG LEU 70 far 0 93 0 - 9.8-10.3 HG13 ILE 77 - HG LEU 70 far 0 71 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (1.95, 1.43, 26.43 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 70 + HG LEU 70 OK 100 100 100 100 2.5-2.5 2.9=100 HB VAL 69 - HG LEU 70 far 0 88 0 - 4.6-4.8 HB2 GLU 54 - HG LEU 70 far 0 99 0 - 7.6-9.2 HB2 GLU 56 - HG LEU 70 far 0 68 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (1.43, 1.43, 26.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 70 + HG LEU 70 OK 100 100 - 100 Peak 2227 from cnoeabs.peaks (-0.14, 1.43, 26.43 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + HG LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (0.42, 1.43, 26.43 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + HG LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 55 + HG LEU 70 OK 80 99 100 81 2.7-3.1 8450/11285=51, 8350=46...(4) Violated in 0 structures by 0.00 A. Peak 2229 from cnoeabs.peaks (8.94, 1.43, 26.43 ppm; 4.83 A increased from 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 71 + HG LEU 70 OK 100 100 100 100 4.6-4.8 6963=90, 6959/6949=88...(10) H ILE 11 - HG LEU 70 far 0 81 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (8.17, -0.14, 20.06 ppm; 4.08 A increased from 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 70 + QD2 LEU 70 OK 100 100 100 100 3.8-4.0 6950=94, 6949/2.1=90...(16) HE3 TRP 42 - QD2 LEU 70 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (3.95, -0.14, 20.06 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.0-2.2 2199=81, 2198/2.1=41...(24) Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (1.61, -0.14, 20.06 ppm; 3.29 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.2-2.4 3.1=100 HB2 LEU 55 - QD2 LEU 70 far 0 100 0 - 4.7-5.2 HB2 ARG 66 - QD2 LEU 70 far 0 95 0 - 4.8-5.3 HG13 ILE 67 - QD2 LEU 70 far 0 99 0 - 6.8-7.0 HG13 ILE 77 - QD2 LEU 70 far 0 71 0 - 6.9-7.4 HB2 GLN 50 - QD2 LEU 70 far 0 93 0 - 6.9-7.3 QB ALA 62 - QD2 LEU 70 far 0 77 0 - 9.3-9.6 HD2 LYS 58 - QD2 LEU 70 far 0 96 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (1.95, -0.14, 20.06 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 70 + QD2 LEU 70 OK 100 100 100 100 3.2-3.2 3.1=100 HB VAL 69 - QD2 LEU 70 far 0 88 0 - 4.8-5.2 HB2 GLU 54 - QD2 LEU 70 far 0 99 0 - 6.3-7.6 HB2 GLU 56 - QD2 LEU 70 far 0 68 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 2234 from cnoeabs.peaks (1.43, -0.14, 20.06 ppm; 2.99 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 70 + QD2 LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 52 + QD2 LEU 70 OK 43 73 60 99 2.0-3.8 3.0/8464=41, 4.0/8327=28...(21) QB ALA 47 - QD2 LEU 70 far 0 100 0 - 5.5-6.0 HB ILE 77 - QD2 LEU 70 far 0 70 0 - 7.2-7.6 QB ALA 57 - QD2 LEU 70 far 0 97 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (-0.14, -0.14, 20.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 70 + QD2 LEU 70 OK 100 100 - 100 Peak 2236 from cnoeabs.peaks (0.42, -0.14, 20.06 ppm; 2.53 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + QD2 LEU 70 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 55 - QD2 LEU 70 far 0 99 0 - 3.2-3.7 Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (8.94, -0.14, 20.06 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 71 + QD2 LEU 70 OK 100 100 100 100 4.7-4.8 4.9=97, 3.6/2231=87...(11) H ALA 24 - QD2 LEU 70 far 0 92 0 - 8.0-8.3 H ILE 11 - QD2 LEU 70 far 0 81 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2238 from cnoeabs.peaks (8.17, 0.42, 25.38 ppm; 3.94 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 70 + QD1 LEU 70 OK 100 100 100 100 3.5-3.8 6951=100, 6949/2.1=87...(14) H LEU 70 - QD1 LEU 55 far 13 85 15 - 3.9-4.5 H PHE 10 - QD1 LEU 55 far 0 85 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (3.95, 0.42, 25.38 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 70 + QD1 LEU 70 OK 100 100 100 100 3.8-3.9 2200=93, 2231/2.1=89...(16) HA LEU 70 - QD1 LEU 55 far 0 85 0 - 4.5-5.0 Violated in 1 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (1.61, 0.42, 25.38 ppm; 3.01 A): 4 out of 16 assignments used, quality = 1.00: * HB2 LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.4-2.5 3.1=94, 2.9/2239=35...(11) HB2 LEU 55 + QD1 LEU 55 OK 83 85 100 98 2.3-2.5 3.1=88, 6703/6706=30...(14) HB2 ARG 66 + QD1 LEU 55 OK 70 76 100 91 2.0-2.5 3.0/8421=38...(22) HB2 ARG 66 + QD1 LEU 70 OK 35 95 45 83 2.8-3.4 2.9/9710=40, 2.9/9712=30...(11) HB2 LEU 55 - QD1 LEU 70 far 0 100 0 - 3.8-4.4 HG13 ILE 67 - QD1 LEU 70 far 0 99 0 - 4.2-4.5 HB2 LEU 70 - QD1 LEU 55 far 0 85 0 - 5.2-5.7 HD2 LYS 58 - QD1 LEU 55 far 0 78 0 - 5.5-6.0 HG13 ILE 67 - QD1 LEU 55 far 0 83 0 - 5.9-6.4 QB ALA 62 - QD1 LEU 55 far 0 59 0 - 6.2-6.5 QB ALA 62 - QD1 LEU 70 far 0 77 0 - 7.8-8.0 HB2 GLN 50 - QD1 LEU 55 far 0 74 0 - 8.2-8.6 HB ILE 11 - QD1 LEU 55 far 0 66 0 - 8.4-8.8 HB2 GLN 50 - QD1 LEU 70 far 0 93 0 - 8.6-9.0 HD2 LYS 58 - QD1 LEU 70 far 0 96 0 - 9.0-9.6 HG13 ILE 77 - QD1 LEU 70 far 0 71 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2241 from cnoeabs.peaks (1.95, 0.42, 25.38 ppm; 3.27 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.1-2.3 3.1=100 HB VAL 69 - QD1 LEU 55 far 0 69 0 - 3.4-3.9 HB3 LEU 70 - QD1 LEU 55 far 0 85 0 - 4.5-5.0 HB2 GLU 54 - QD1 LEU 55 far 0 83 0 - 4.8-5.6 HB2 GLU 56 - QD1 LEU 70 far 0 68 0 - 5.7-6.4 HB VAL 69 - QD1 LEU 70 far 0 88 0 - 5.8-6.0 HB2 GLU 56 - QD1 LEU 55 far 0 51 0 - 6.3-6.5 HB3 GLN 27 - QD1 LEU 55 far 0 60 0 - 6.7-7.2 HB2 GLU 54 - QD1 LEU 70 far 0 99 0 - 6.9-8.3 HB2 GLN 27 - QD1 LEU 55 far 0 65 0 - 7.5-7.9 HB3 GLU 63 - QD1 LEU 70 far 0 100 0 - 8.3-8.6 HB3 GLU 63 - QD1 LEU 55 far 0 84 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (1.43, 0.42, 25.38 ppm; 3.07 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 70 + QD1 LEU 70 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 70 + QD1 LEU 55 OK 61 85 100 72 2.7-3.1 11285/8450=50, 2228=30...(4) HB3 LYS 52 + QD1 LEU 70 OK 44 73 60 99 2.0-4.3 1.8/10430=38...(20) HB3 LYS 52 - QD1 LEU 55 far 0 56 0 - 4.8-6.5 HB2 LEU 36 - QD1 LEU 55 far 0 57 0 - 6.5-7.0 QB ALA 57 - QD1 LEU 55 far 0 79 0 - 6.7-6.8 HG3 LYS 58 - QD1 LEU 55 far 0 44 0 - 7.3-7.7 QB ALA 47 - QD1 LEU 70 far 0 100 0 - 7.6-8.1 QB ALA 57 - QD1 LEU 70 far 0 97 0 - 7.7-8.4 QB ALA 47 - QD1 LEU 55 far 0 85 0 - 8.0-8.4 HG13 ILE 11 - QD1 LEU 55 far 0 84 0 - 8.4-8.7 HB ILE 77 - QD1 LEU 70 far 0 70 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (-0.14, 0.42, 25.38 ppm; 2.79 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 70 + QD1 LEU 70 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 70 - QD1 LEU 55 far 0 85 0 - 3.2-3.7 Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (0.42, 0.42, 25.38 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 70 + QD1 LEU 70 OK 100 100 - 100 QD1 LEU 55 + QD1 LEU 55 OK 83 83 - 100 Peak 2245 from cnoeabs.peaks (8.94, 0.42, 25.38 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 71 + QD1 LEU 70 OK 100 100 100 100 4.5-4.8 4.9=100 H ASN 71 - QD1 LEU 55 far 0 85 0 - 6.0-6.5 H ILE 11 - QD1 LEU 55 far 0 62 0 - 6.3-6.6 H ALA 24 - QD1 LEU 55 far 0 73 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2246 from cnoeabs.peaks (8.94, 4.59, 55.63 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HA ASN 71 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (4.59, 4.59, 55.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HA ASN 71 OK 100 100 - 100 Peak 2248 from cnoeabs.peaks (2.94, 4.59, 55.63 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HA ASN 71 OK 100 100 100 100 2.6-2.7 3.0=100 HE2 LYS 52 - HA ASN 71 far 0 100 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (3.11, 4.59, 55.63 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 71 + HA ASN 71 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (6.80, 4.59, 55.63 ppm; 4.70 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HA ASN 71 OK 100 100 100 100 4.5-4.6 4.4=100 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (7.77, 4.59, 55.63 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 72 + HA ASN 71 OK 100 100 100 100 3.6-3.6 3.6=100 HD22 ASN 71 - HA ASN 71 far 0 90 0 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 2254 from cnoeabs.peaks (4.23, 4.59, 55.63 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.98: * HB THR 74 + HA ASN 71 OK 98 100 100 98 3.0-3.1 2339=88, 2.1/9854=42...(7) Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (4.51, 2.94, 37.10 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 68 + HB2 ASN 71 OK 100 100 100 100 4.1-4.3 2149/1.8=96...(7) HA ASP 65 - HB2 ASN 71 far 0 61 0 - 9.9-10.1 Violated in 1 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (8.94, 2.94, 37.10 ppm; 3.67 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB2 ASN 71 OK 100 100 100 100 3.5-3.6 6967=100, 6968/1.8=87...(7) Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (4.59, 2.94, 37.10 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HB2 ASN 71 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (2.94, 2.94, 37.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 71 + HB2 ASN 71 OK 100 100 - 100 Peak 2259 from cnoeabs.peaks (3.11, 2.94, 37.10 ppm; 2.69 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 71 + HB2 ASN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 99 - HB2 ASN 71 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2260 from cnoeabs.peaks (6.80, 2.94, 37.10 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 71 + HB2 ASN 71 OK 100 100 100 100 3.7-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (7.79, 2.94, 37.10 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.99: * HD22 ASN 71 + HB2 ASN 71 OK 95 100 100 95 2.8-3.1 3.5=80, 2269/1.8=36...(7) H GLN 72 + HB2 ASN 71 OK 84 90 100 94 3.1-3.2 6992=70, 6993/1.8=57...(4) Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (7.77, 2.94, 37.10 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.99: * H GLN 72 + HB2 ASN 71 OK 97 100 100 97 3.1-3.2 6992=79, 6993/1.8=64...(4) HD22 ASN 71 + HB2 ASN 71 OK 84 90 100 94 2.8-3.1 3.5=80, 2270/1.8=32...(7) Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (4.51, 3.11, 37.10 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 68 + HB3 ASN 71 OK 100 100 100 100 2.6-2.7 2149=100, 2255/1.8=55...(9) HA LYS 88 - HB3 ASN 87 far 0 96 0 - 4.7-5.2 HA GLN 89 - HB3 ASN 87 far 0 97 0 - 5.9-7.6 HA ASP 65 - HB3 ASN 71 far 0 61 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 2264 from cnoeabs.peaks (8.94, 3.11, 37.10 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 71 + HB3 ASN 71 OK 100 100 100 100 2.2-2.3 6968=100, 6967/1.8=67...(8) Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (4.59, 3.11, 37.10 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HB3 ASN 71 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (2.94, 3.11, 37.10 ppm; 2.70 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 71 + HB3 ASN 71 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 52 - HB3 ASN 71 far 0 100 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2267 from cnoeabs.peaks (3.11, 3.11, 37.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 71 + HB3 ASN 71 OK 100 100 - 100 HB3 ASN 87 + HB3 ASN 87 OK 98 98 - 100 Peak 2268 from cnoeabs.peaks (6.80, 3.11, 37.10 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HD21 ASN 71 + HB3 ASN 71 OK 100 100 100 100 3.4-3.5 3.5=100 HD21 ASN 87 + HB3 ASN 87 OK 36 91 40 100 3.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (7.79, 3.11, 37.10 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 71 + HB3 ASN 71 OK 97 100 100 97 2.2-2.3 3.5=86, 2261/1.8=39...(7) H GLN 72 + HB3 ASN 71 OK 88 90 100 98 2.5-2.6 6993=78, 6992/1.8=58...(6) Violated in 0 structures by 0.00 A. Peak 2270 from cnoeabs.peaks (7.77, 3.11, 37.10 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 72 + HB3 ASN 71 OK 99 100 100 99 2.5-2.6 6993=87, 6992/1.8=65...(6) HD22 ASN 71 + HB3 ASN 71 OK 87 90 100 97 2.2-2.3 3.5=86, 2262/1.8=34...(7) Violated in 0 structures by 0.00 A. Peak 2271 from cnoeabs.peaks (7.77, 4.18, 58.89 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HA GLN 72 OK 100 100 100 100 2.8-2.8 2.9=100 HD22 ASN 71 - HA GLN 72 far 0 90 0 - 6.5-6.6 H VAL 102 - HA GLN 72 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (4.18, 4.18, 58.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HA GLN 72 OK 100 100 - 100 Peak 2273 from cnoeabs.peaks (1.99, 4.18, 58.89 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 72 + HA GLN 72 OK 100 100 100 100 2.5-2.5 3.0=100 HB VAL 69 - HA GLN 72 far 0 92 0 - 7.7-7.9 HG2 PRO 100 - HA GLN 72 far 0 77 0 - 8.5-9.1 HG3 PRO 100 - HA GLN 72 far 0 77 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2274 from cnoeabs.peaks (2.28, 4.18, 58.89 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.99: * HB3 GLN 72 + HA GLN 72 OK 99 100 100 99 2.4-2.4 3.0=77, 6998/2.9=42...(19) HB2 GLU 75 - HA GLN 72 far 0 99 0 - 3.2-3.5 HG2 GLN 72 - HA GLN 72 far 0 96 0 - 3.8-3.9 HB3 GLU 75 - HA GLN 72 far 0 100 0 - 4.6-4.9 HG3 GLU 101 - HA GLN 72 far 0 100 0 - 6.5-7.0 HG2 GLU 101 - HA GLN 72 far 0 100 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (2.29, 4.18, 58.89 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.95: HB3 GLN 72 + HA GLN 72 OK 95 96 100 99 2.4-2.4 3.0=77, 6999/2.9=42...(19) HB2 GLU 75 - HA GLN 72 far 0 87 0 - 3.2-3.5 ! HG2 GLN 72 - HA GLN 72 far 0 100 0 - 3.8-3.9 HB3 GLU 75 - HA GLN 72 far 0 88 0 - 4.6-4.9 HG3 GLU 101 - HA GLN 72 far 0 99 0 - 6.5-7.0 HG2 GLU 101 - HA GLN 72 far 0 98 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (2.63, 4.18, 58.89 ppm; 3.77 A increased from 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 72 + HA GLN 72 OK 100 100 100 100 3.6-3.7 2313=94, 3.0/2282=75...(16) Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (6.96, 4.18, 58.89 ppm; 5.95 A increased from 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 72 + HA GLN 72 OK 100 100 100 100 5.7-5.8 5.4=100 HZ PHE 99 - HA GLN 72 far 0 85 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 2278 from cnoeabs.peaks (7.06, 4.18, 58.89 ppm; 4.79 A): 1 out of 3 assignments used, quality = 1.00: * HE22 GLN 72 + HA GLN 72 OK 100 100 100 100 4.3-4.4 7017/2274=93, 7015=92...(12) QE PHE 99 - HA GLN 72 far 10 98 10 - 4.8-5.7 HD21 ASN 68 - HA GLN 72 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (8.38, 4.18, 58.89 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + HA GLN 72 OK 100 100 100 100 3.5-3.5 3.6=100 H ILE 77 - HA GLN 72 far 0 70 0 - 6.8-7.0 H VAL 103 - HA GLN 72 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (7.53, 4.18, 58.89 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HA GLN 72 OK 100 100 100 100 3.5-3.6 7053=99, 2383/10923=68...(9) HD21 ASN 78 - HA GLN 72 far 0 75 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2281 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.98: HB3 GLN 72 + HA GLN 72 OK 98 99 100 99 2.4-2.4 3.0=77, 6998/2.9=42...(19) ! HB2 GLU 75 - HA GLN 72 far 0 100 0 - 3.2-3.5 HG2 GLN 72 - HA GLN 72 far 0 87 0 - 3.8-3.9 HB3 GLU 75 - HA GLN 72 far 0 100 0 - 4.6-4.9 HG3 GLU 101 - HA GLN 72 far 0 98 0 - 6.5-7.0 HG2 GLU 101 - HA GLN 72 far 0 98 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (2.27, 4.18, 58.89 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLN 72 + HA GLN 72 OK 99 100 100 99 2.4-2.4 3.0=77, 6998/2.9=42...(19) HB2 GLU 75 - HA GLN 72 far 0 100 0 - 3.2-3.5 HG2 GLN 72 - HA GLN 72 far 0 88 0 - 3.8-3.9 ! HB3 GLU 75 - HA GLN 72 far 0 100 0 - 4.6-4.9 HG3 GLU 101 - HA GLN 72 far 0 98 0 - 6.5-7.0 HG2 GLU 101 - HA GLN 72 far 0 99 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (3.86, 1.99, 29.27 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.93: HA GLU 94 + HB2 GLU 94 OK 93 93 100 100 2.4-2.6 3.0=100 ! HA VAL 69 - HB2 GLN 72 far 0 100 0 - 4.7-5.0 HA GLU 94 - HG13 ILE 90 far 0 58 0 - 6.1-7.7 HA GLN 81 - HG13 ILE 90 far 0 61 0 - 9.3-11.3 HA ILE 61 - HB2 GLU 54 far 0 37 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (7.77, 1.99, 29.27 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HB2 GLN 72 OK 100 100 100 100 3.6-3.6 6997=96, 6998/1.8=92...(16) H VAL 102 - HB2 GLN 72 far 0 100 0 - 5.4-5.9 HD22 ASN 71 - HB2 GLN 72 far 0 90 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (4.18, 1.99, 29.27 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 72 + HB2 GLN 72 OK 100 100 100 100 2.5-2.5 3.0=100 HA ALA 57 - HB2 GLU 54 far 0 64 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (1.99, 1.99, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 72 + HB2 GLN 72 OK 100 100 - 100 HB2 GLU 94 + HB2 GLU 94 OK 93 93 - 100 HB2 GLU 54 + HB2 GLU 54 OK 38 38 - 100 HG13 ILE 90 + HG13 ILE 90 OK 31 31 - 100 Peak 2287 from cnoeabs.peaks (2.28, 1.99, 29.27 ppm; 2.58 A): 3 out of 13 assignments used, quality = 1.00: * HB3 GLN 72 + HB2 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 72 + HB2 GLN 72 OK 94 96 100 98 2.3-2.4 3.0=65, 8076/8075=25...(19) HG3 GLU 94 + HB2 GLU 94 OK 67 79 100 85 2.5-2.7 3.0=63, 2617/3.0=27...(7) HG3 GLU 54 - HB2 GLU 54 far 0 59 0 - 3.0-3.0 HB2 GLU 75 - HB2 GLN 72 far 0 99 0 - 4.6-4.9 HG3 GLU 101 - HB2 GLN 72 far 0 100 0 - 5.5-5.9 HG3 GLU 94 - HG13 ILE 90 far 0 46 0 - 5.9-7.1 HB3 GLU 75 - HB2 GLN 72 far 0 100 0 - 6.2-6.5 HG2 GLN 89 - HG13 ILE 90 far 0 38 0 - 6.3-8.0 HG2 GLU 101 - HB2 GLN 72 far 0 100 0 - 6.5-6.9 HB2 GLN 86 - HG13 ILE 90 far 0 57 0 - 8.2-9.9 HG2 GLN 96 - HB2 GLU 94 far 0 92 0 - 8.4-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 57 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (2.29, 1.99, 29.27 ppm; 2.58 A): 2 out of 10 assignments used, quality = 1.00: * HG2 GLN 72 + HB2 GLN 72 OK 98 100 100 98 2.3-2.4 3.0=65, 2303/2284=23...(19) HB3 GLN 72 + HB2 GLN 72 OK 96 96 100 100 1.8-1.8 1.8=100 HG3 GLU 54 - HB2 GLU 54 far 0 40 0 - 3.0-3.0 HB2 GLU 75 - HB2 GLN 72 far 0 87 0 - 4.6-4.9 HG3 GLU 101 - HB2 GLN 72 far 0 99 0 - 5.5-5.9 HB3 GLU 75 - HB2 GLN 72 far 0 88 0 - 6.2-6.5 HG2 GLU 101 - HB2 GLN 72 far 0 98 0 - 6.5-6.9 HB2 GLN 86 - HG13 ILE 90 far 0 41 0 - 8.2-9.9 HG2 GLN 96 - HB2 GLU 94 far 0 72 0 - 8.4-9.2 HG2 GLN 96 - HG13 ILE 90 far 0 41 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (2.63, 1.99, 29.27 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 72 + HB2 GLN 72 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 40 - HB2 GLU 54 far 0 46 0 - 8.9-9.8 HB3 PHE 10 - HB2 GLU 54 far 0 49 0 - 9.3-10.4 HB3 PHE 10 - HB2 GLN 72 far 0 84 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (7.06, 1.99, 29.27 ppm; 4.33 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 72 + HB2 GLN 72 OK 100 100 100 100 3.2-3.3 7016=100, 7018/1.8=97...(11) QE PHE 40 - HB2 GLU 54 far 10 66 15 - 4.3-5.1 HZ PHE 40 - HB2 GLU 54 far 0 46 0 - 4.6-4.9 QE PHE 99 - HB2 GLN 72 far 0 98 0 - 5.7-6.5 HD21 ASN 68 - HB2 GLN 72 far 0 100 0 - 5.7-6.2 QE PHE 99 - HB2 GLU 94 far 0 93 0 - 6.7-8.3 QE PHE 99 - HG13 ILE 90 far 0 58 0 - 7.3-8.5 QD PHE 10 - HB2 GLU 54 far 0 58 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2292 from cnoeabs.peaks (8.38, 1.99, 29.27 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + HB2 GLN 72 OK 100 100 100 100 3.7-3.8 7028=85, 7030/3.0=68...(12) H ASP 53 - HB2 GLU 54 far 0 66 0 - 5.9-6.1 H VAL 103 - HB2 GLN 72 far 0 100 0 - 6.8-7.1 H ILE 77 - HB2 GLN 72 far 0 70 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (3.86, 2.28, 29.27 ppm; 4.47 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 69 + HB3 GLN 72 OK 100 100 100 100 4.2-4.4 2174/3.0=79...(7) HA VAL 69 - HB2 GLU 75 far 0 88 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2294 from cnoeabs.peaks (7.77, 2.28, 29.27 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * H GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.6-2.6 6998=100, 2284/1.8=70...(14) H GLN 72 - HB2 GLU 75 far 0 88 0 - 5.8-6.1 HD22 ASN 71 - HB3 GLN 72 far 0 90 0 - 6.3-6.5 H VAL 102 - HB3 GLN 72 far 0 100 0 - 6.5-7.0 H GLN 72 - HB3 GLU 75 far 0 88 0 - 7.2-7.4 H VAL 102 - HB2 GLU 75 far 0 87 0 - 7.8-8.6 H VAL 102 - HB3 GLU 75 far 0 87 0 - 8.9-9.8 HD22 ASN 71 - HB2 GLU 75 far 0 73 0 - 9.2-9.6 HD22 ASN 71 - HB3 GLU 75 far 0 74 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (4.18, 2.28, 29.27 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.4-2.4 3.0=100 HA GLN 72 + HB2 GLU 75 OK 32 88 40 90 3.2-3.5 10923/3.0=52...(7) HA GLN 72 - HB3 GLU 75 far 0 88 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (1.99, 2.28, 29.27 ppm; 2.78 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLN 72 + HB3 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 72 - HB2 GLU 75 far 0 88 0 - 4.6-4.9 HB2 GLN 72 - HB3 GLU 75 far 0 88 0 - 6.2-6.5 HB VAL 69 - HB3 GLN 72 far 0 92 0 - 6.5-6.7 HG2 PRO 100 - HB3 GLN 72 far 0 77 0 - 7.8-8.4 HG2 PRO 100 - HB2 GLU 75 far 0 61 0 - 9.0-9.5 HG3 PRO 100 - HB3 GLN 72 far 0 77 0 - 9.3-9.9 HB3 PRO 100 - HB3 GLN 72 far 0 100 0 - 9.3-9.8 HG2 PRO 100 - HB3 GLU 75 far 0 62 0 - 9.4-10.1 HG3 PRO 100 - HB2 GLU 75 far 0 61 0 - 9.8-10.3 HG3 PRO 100 - HB3 GLU 75 far 0 62 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 2297 from cnoeabs.peaks (2.28, 2.28, 29.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLN 72 + HB3 GLN 72 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 87 87 - 100 HB2 GLU 75 + HB2 GLU 75 OK 86 86 - 100 Peak 2298 from cnoeabs.peaks (2.29, 2.28, 29.27 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLN 72 + HB3 GLN 72 OK 96 96 - 100 HB3 GLU 75 + HB3 GLU 75 OK 72 72 - 100 HB2 GLU 75 + HB2 GLU 75 OK 70 70 - 100 Reference assignment not found: HG2 GLN 72 - HB3 GLN 72 Peak 2299 from cnoeabs.peaks (2.63, 2.28, 29.27 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLN 72 + HB3 GLN 72 OK 100 100 100 100 2.5-2.6 3.0=100 HG3 GLN 72 - HB2 GLU 75 far 0 88 0 - 6.5-6.8 HG3 GLN 72 - HB3 GLU 75 far 0 88 0 - 8.1-8.4 HB3 PHE 10 - HB3 GLN 72 far 0 84 0 - 9.4-9.8 HB3 GLN 81 - HB3 GLU 75 far 0 88 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (6.96, 2.28, 29.27 ppm; 4.09 A): 3 out of 5 assignments used, quality = 1.00: * HE21 GLN 72 + HB3 GLN 72 OK 100 100 100 100 3.4-3.4 7009=100, 1.7/7017=94...(14) HZ PHE 99 + HB3 GLU 75 OK 67 69 100 97 2.7-3.8 ~9945=32, 2.2/10851=29...(16) HZ PHE 99 + HB2 GLU 75 OK 65 69 95 99 3.3-4.2 9923/9962=43...(17) HZ PHE 99 - HB3 GLN 72 far 0 85 0 - 8.5-9.4 HE21 GLN 72 - HB2 GLU 75 far 0 88 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2301 from cnoeabs.peaks (7.06, 2.28, 29.27 ppm; 3.78 A): 3 out of 8 assignments used, quality = 1.00: * HE22 GLN 72 + HB3 GLN 72 OK 100 100 100 100 1.9-2.0 7017=100, 1.7/7009=80...(10) QE PHE 99 + HB2 GLU 75 OK 80 83 100 96 2.2-3.2 10851=34, 10851/1.8=28...(14) QE PHE 99 + HB3 GLU 75 OK 79 84 100 94 2.0-2.5 10851=34, 10851/1.8=28...(14) HD21 ASN 68 - HB3 GLN 72 far 0 100 0 - 4.6-5.0 QE PHE 99 - HB3 GLN 72 far 0 98 0 - 6.4-7.3 HE22 GLN 72 - HB2 GLU 75 far 0 88 0 - 7.3-7.6 HE22 GLN 72 - HB3 GLU 75 far 0 88 0 - 8.7-9.0 QD PHE 10 - HB3 GLN 72 far 0 94 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (8.38, 2.28, 29.27 ppm; 4.10 A increased from 3.86 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 73 + HB3 GLN 72 OK 100 100 100 100 4.0-4.1 2292/1.8=83...(15) H ILE 77 - HB2 GLU 75 far 0 55 0 - 4.9-5.2 H ALA 73 - HB2 GLU 75 far 0 88 0 - 5.4-5.6 H ILE 77 - HB3 GLU 75 far 0 55 0 - 5.6-6.0 H ALA 73 - HB3 GLU 75 far 0 88 0 - 7.0-7.2 H VAL 103 - HB3 GLN 72 far 0 100 0 - 8.2-8.4 H ILE 77 - HB3 GLN 72 far 0 70 0 - 8.6-8.8 H VAL 103 - HB2 GLU 75 far 0 86 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2303 from cnoeabs.peaks (7.77, 2.29, 34.45 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * H GLN 72 + HG2 GLN 72 OK 100 100 100 100 3.2-3.4 7000/1.8=81, 6998/3.0=64...(17) H VAL 102 - HG2 GLN 96 far 0 69 0 - 5.5-7.2 H VAL 102 - HG2 GLN 72 far 0 100 0 - 6.8-7.3 HD22 ASN 71 - HG2 GLN 72 far 0 90 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (4.18, 2.29, 34.45 ppm; 3.97 A increased from 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HG2 GLN 72 OK 100 100 100 100 3.8-3.9 4.1=91, 2275/3.0=81...(20) Violated in 0 structures by 0.00 A. Peak 2305 from cnoeabs.peaks (1.99, 2.29, 34.45 ppm; 3.12 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLN 72 + HG2 GLN 72 OK 100 100 100 100 2.3-2.4 3.0=100 HB VAL 69 - HG2 GLN 72 far 0 92 0 - 4.3-4.6 HB3 PRO 100 - HG2 GLN 96 far 0 70 0 - 5.9-9.1 HG3 PRO 100 - HG2 GLN 96 far 0 47 0 - 6.8-9.8 HG2 PRO 100 - HG2 GLN 96 far 0 47 0 - 7.1-9.9 HB2 GLU 94 - HG2 GLN 96 far 0 66 0 - 8.4-9.2 HG13 ILE 90 - HG2 GLN 96 far 0 36 0 - 9.1-12.2 HG2 PRO 100 - HG2 GLN 72 far 0 77 0 - 9.6-10.2 HB ILE 90 - HG2 GLN 96 far 0 69 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (2.28, 2.29, 34.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG2 GLN 72 + HG2 GLN 72 OK 96 96 - 100 HG2 GLN 86 + HG2 GLN 86 OK 73 73 - 100 HG2 GLN 96 + HG2 GLN 96 OK 65 65 - 100 Reference assignment not found: HB3 GLN 72 - HG2 GLN 72 Peak 2307 from cnoeabs.peaks (2.29, 2.29, 34.45 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 72 + HG2 GLN 72 OK 100 100 - 100 HG2 GLN 86 + HG2 GLN 86 OK 72 72 - 100 HG2 GLN 96 + HG2 GLN 96 OK 48 48 - 100 Peak 2308 from cnoeabs.peaks (2.63, 2.29, 34.45 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 72 + HG2 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 10 - HG2 GLN 72 far 0 84 0 - 7.9-8.4 HB3 GLN 81 - HG2 GLN 86 far 0 74 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (6.96, 2.29, 34.45 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 72 + HG2 GLN 72 OK 100 100 100 100 4.1-4.1 3.5=100 HD22 ASN 108 - HG2 GLN 96 far 0 70 0 - 8.8-19.6 HZ PHE 99 - HG2 GLN 72 far 0 85 0 - 9.1-9.7 HZ PHE 99 - HG2 GLN 96 far 0 53 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (7.06, 2.29, 34.45 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 72 + HG2 GLN 72 OK 100 100 100 100 3.5-3.5 3.5=100 HD21 ASN 68 - HG2 GLN 72 far 0 100 0 - 5.4-5.8 QE PHE 99 - HG2 GLN 96 far 0 66 0 - 7.3-9.1 QE PHE 99 - HG2 GLN 72 far 0 98 0 - 7.4-8.1 HE21 GLN 81 - HG2 GLN 86 far 0 43 0 - 8.7-13.0 QD PHE 10 - HG2 GLN 72 far 0 94 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (8.38, 2.29, 34.45 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + HG2 GLN 72 OK 100 100 100 100 2.4-2.6 7030=100, 7031/1.8=74...(14) H VAL 103 - HG2 GLN 72 far 0 100 0 - 6.7-7.1 H VAL 103 - HG2 GLN 96 far 0 69 0 - 6.9-8.4 H ILE 77 - HG2 GLN 72 far 0 70 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (7.77, 2.63, 34.45 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 72 + HG3 GLN 72 OK 100 100 100 100 1.9-2.0 7000=100, 2303/1.8=69...(15) HD22 ASN 71 - HG3 GLN 72 far 0 90 0 - 6.0-6.4 H VAL 102 - HG3 GLN 72 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (4.18, 2.63, 34.45 ppm; 3.85 A increased from 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 72 + HG3 GLN 72 OK 100 100 100 100 3.6-3.7 2276=100, 2282/3.0=78...(16) Violated in 0 structures by 0.00 A. Peak 2314 from cnoeabs.peaks (1.99, 2.63, 34.45 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 72 + HG3 GLN 72 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 69 - HG3 GLN 72 far 0 92 0 - 4.2-4.3 Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.28, 2.63, 34.45 ppm; 2.55 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 72 + HG3 GLN 72 OK 97 100 100 97 2.5-2.6 3.0=63, 6998/7000=34...(16) HG2 GLN 72 + HG3 GLN 72 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 GLU 75 - HG3 GLN 72 far 0 99 0 - 6.5-6.8 HG3 GLU 101 - HG3 GLN 72 far 0 100 0 - 7.8-8.1 HB3 GLU 75 - HG3 GLN 72 far 0 100 0 - 8.1-8.4 HG2 GLU 101 - HG3 GLN 72 far 0 100 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 2316 from cnoeabs.peaks (2.29, 2.63, 34.45 ppm; 2.55 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 72 + HG3 GLN 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 72 + HG3 GLN 72 OK 93 96 100 97 2.5-2.6 3.0=63, 6999/7000=34...(16) HB2 GLU 75 - HG3 GLN 72 far 0 87 0 - 6.5-6.8 HG3 GLU 101 - HG3 GLN 72 far 0 99 0 - 7.8-8.1 HB3 GLU 75 - HG3 GLN 72 far 0 88 0 - 8.1-8.4 HG2 GLU 101 - HG3 GLN 72 far 0 98 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (2.63, 2.63, 34.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 72 + HG3 GLN 72 OK 100 100 - 100 Peak 2318 from cnoeabs.peaks (6.96, 2.63, 34.45 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 72 + HG3 GLN 72 OK 100 100 100 100 3.7-3.7 3.5=100 HZ PHE 99 - HG3 GLN 72 far 0 85 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (7.06, 2.63, 34.45 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HE22 GLN 72 + HG3 GLN 72 OK 100 100 100 100 2.6-2.7 7019=100, 7017/3.0=55...(11) HD21 ASN 68 - HG3 GLN 72 far 0 100 0 - 4.4-4.8 QE PHE 99 - HG3 GLN 72 far 0 98 0 - 8.0-8.7 QD PHE 10 - HG3 GLN 72 far 0 94 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (8.38, 2.63, 34.45 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 73 + HG3 GLN 72 OK 100 100 100 100 2.4-2.7 7031=100, 7029/1.8=95...(14) H VAL 103 - HG3 GLN 72 far 0 100 0 - 8.2-8.6 H ILE 77 - HG3 GLN 72 far 0 70 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 2321 from cnoeabs.peaks (8.38, 3.81, 55.20 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 73 + HA ALA 73 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 77 - HA ALA 73 far 0 70 0 - 3.9-4.3 H VAL 103 - HA ALA 73 far 0 100 0 - 7.7-8.1 H TRP 48 - HA ALA 73 far 0 71 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (3.81, 3.81, 55.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 73 + HA ALA 73 OK 100 100 - 100 Peak 2323 from cnoeabs.peaks (1.52, 3.81, 55.20 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 73 + HA ALA 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 12 - HA ALA 73 far 0 100 0 - 4.3-4.6 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (8.47, 3.81, 55.20 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + HA ALA 73 OK 100 100 100 100 3.5-3.5 3.6=100 H ASN 78 - HA ALA 73 far 0 91 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 2325 from cnoeabs.peaks (7.94, 3.81, 55.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HA ALA 73 OK 100 100 100 100 3.4-3.7 7069=100, 2406/9960=81...(8) Violated in 0 structures by 0.00 A. Peak 2326 from cnoeabs.peaks (1.85, 3.81, 55.20 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 76 + HA ALA 73 OK 100 100 100 100 2.9-3.2 2399=100, 2.1/9960=74...(12) HB3 LEU 12 - HA ALA 73 far 0 95 0 - 5.1-5.5 HB VAL 103 - HA ALA 73 far 0 87 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2327 from cnoeabs.peaks (3.95, 1.52, 17.64 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 70 + QB ALA 73 OK 100 100 100 100 2.5-2.7 2203=95, 7023/2328=44...(12) Violated in 0 structures by 0.00 A. Peak 2328 from cnoeabs.peaks (8.38, 1.52, 17.64 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 73 + QB ALA 73 OK 100 100 100 100 2.0-2.2 2.9=94, 7036/7045=36...(17) H ILE 77 - QB ALA 73 far 0 70 0 - 4.4-4.7 H TRP 48 - QB ALA 73 far 0 71 0 - 5.1-5.5 H VAL 103 - QB ALA 73 far 0 100 0 - 7.4-7.7 H ASP 53 - QB ALA 73 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2329 from cnoeabs.peaks (3.81, 1.52, 17.64 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 73 + QB ALA 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PHE 79 - QB ALA 73 far 0 90 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.52, 1.52, 17.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 73 + QB ALA 73 OK 100 100 - 100 Peak 2331 from cnoeabs.peaks (8.47, 1.52, 17.64 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * H THR 74 + QB ALA 73 OK 100 100 100 100 2.6-2.8 7045=100, 7036/2328=58...(12) H ASN 78 - QB ALA 73 far 0 91 0 - 6.1-6.3 H LEU 55 - QB ALA 73 far 0 75 0 - 8.3-8.8 H ALA 22 - QB ALA 73 far 0 95 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (8.47, 3.54, 66.69 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * H THR 74 + HA THR 74 OK 100 100 100 100 2.8-2.8 3.0=100 H ASN 78 - HA THR 74 far 0 91 0 - 3.8-4.3 H ASN 78 - HA VAL 76 far 0 71 0 - 4.1-4.4 H THR 74 - HA VAL 76 far 0 84 0 - 7.0-7.1 H ASP 82 - HA VAL 76 far 0 79 0 - 7.5-8.0 H ASP 82 - HA THR 74 far 0 98 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (3.54, 3.54, 66.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA THR 74 + HA THR 74 OK 100 100 - 100 HA VAL 76 + HA VAL 76 OK 66 66 - 100 Peak 2334 from cnoeabs.peaks (4.23, 3.54, 66.69 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 74 + HA THR 74 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 74 - HA VAL 76 far 0 84 0 - 7.7-7.9 HA VAL 102 - HA VAL 76 far 0 77 0 - 8.4-9.0 HA ALA 47 - HA THR 74 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (0.96, 3.54, 66.69 ppm; 2.83 A): 2 out of 7 assignments used, quality = 0.98: * QG2 THR 74 + HA THR 74 OK 92 100 100 92 2.3-2.4 3.2=68, 7059/3.6=26...(13) QG1 VAL 76 + HA VAL 76 OK 69 71 100 98 2.2-2.4 3.2=69, 2.1/2407=48...(18) QG1 VAL 14 - HA VAL 76 far 0 78 0 - 4.8-5.3 QG1 VAL 76 - HA THR 74 far 0 91 0 - 6.3-6.5 QG2 THR 74 - HA VAL 76 far 0 84 0 - 6.8-6.9 QG1 VAL 14 - HA THR 74 far 0 97 0 - 8.1-8.6 HG3 LYS 52 - HA THR 74 far 0 90 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2336 from cnoeabs.peaks (7.53, 3.54, 66.69 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: * H GLU 75 + HA THR 74 OK 100 100 100 100 3.5-3.5 3.6=100 HD21 ASN 78 - HA THR 74 far 0 75 0 - 4.8-5.5 H GLU 75 - HA VAL 76 far 0 84 0 - 5.2-5.3 HD21 ASN 78 - HA VAL 76 far 0 56 0 - 7.1-7.8 H GLN 49 - HA THR 74 far 0 63 0 - 7.7-8.3 HZ2 TRP 42 - HA VAL 76 far 0 67 0 - 7.9-8.6 HZ2 TRP 42 - HA THR 74 far 0 87 0 - 8.0-8.2 H ALA 95 - HA VAL 76 far 0 84 0 - 8.5-9.6 H LEU 83 - HA VAL 76 far 0 82 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2337 from cnoeabs.peaks (8.35, 3.54, 66.69 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.95: H ILE 77 + HA VAL 76 OK 84 84 100 100 3.5-3.6 3.6=100 * H ILE 77 + HA THR 74 OK 71 100 75 94 3.6-4.0 7095/2338=51...(8) H ALA 73 - HA THR 74 far 0 70 0 - 5.1-5.2 H ALA 73 - HA VAL 76 far 0 52 0 - 7.5-7.8 H VAL 103 - HA VAL 76 far 0 63 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (1.46, 3.54, 66.69 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.96: * HB ILE 77 + HA THR 74 OK 96 100 100 96 2.8-3.1 2429=60, 3.2/8497=51...(10) HB ILE 77 - HA VAL 76 far 0 84 0 - 5.9-5.9 QB ALA 47 - HA THR 74 far 0 70 0 - 6.2-6.4 HB3 LEU 51 - HA THR 74 far 0 88 0 - 7.8-8.2 HG LEU 70 - HA THR 74 far 0 70 0 - 8.5-8.7 QB ALA 47 - HA VAL 76 far 0 52 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 2339 from cnoeabs.peaks (4.59, 4.23, 68.56 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 71 + HB THR 74 OK 100 100 100 100 3.0-3.1 2254=100, 9854/2.1=46...(7) Violated in 0 structures by 0.00 A. Peak 2340 from cnoeabs.peaks (8.47, 4.23, 68.56 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * H THR 74 + HB THR 74 OK 100 100 100 100 2.5-2.6 7047=100, 7049/2344=43...(13) H ASN 78 - HB THR 74 far 0 91 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 2341 from cnoeabs.peaks (3.54, 4.23, 68.56 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 74 + HB THR 74 OK 100 100 100 100 3.0-3.0 3.0=100 HA TRP 48 - HB THR 74 far 0 65 0 - 7.6-8.0 HA VAL 76 - HB THR 74 far 0 85 0 - 7.7-7.9 HA ILE 67 - HB THR 74 far 0 94 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (4.23, 4.23, 68.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 74 + HB THR 74 OK 100 100 - 100 Peak 2343 from cnoeabs.peaks (0.96, 4.23, 68.56 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * QG2 THR 74 + HB THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 76 - HB THR 74 far 0 91 0 - 7.7-7.9 HG3 LYS 52 - HB THR 74 far 0 90 0 - 9.1-12.3 QG1 VAL 14 - HB THR 74 far 0 97 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (7.53, 4.23, 68.56 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HB THR 74 OK 100 100 100 100 2.6-2.9 7058=94, 7059/2.1=59...(10) HD21 ASN 78 - HB THR 74 far 0 75 0 - 4.6-5.1 H GLN 49 - HB THR 74 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (8.47, 0.96, 21.66 ppm; 3.90 A increased from 3.29 A): 3 out of 11 assignments used, quality = 1.00: * H THR 74 + QG2 THR 74 OK 100 100 100 100 3.8-3.8 4.0=95, 7047/2.1=83...(11) H ALA 22 + QG1 VAL 14 OK 33 47 90 78 3.7-4.1 594/8121=55...(5) H ASN 78 + QG2 THR 74 OK 26 91 30 94 3.9-4.4 2357/9938=40...(8) H ASN 78 - QG1 VAL 76 far 0 77 0 - 4.7-5.0 H ALA 22 - QG1 VAL 76 far 0 82 0 - 6.0-6.6 H THR 74 - QG1 VAL 76 far 0 90 0 - 6.5-6.7 H ASN 78 - QG1 VAL 14 far 0 44 0 - 6.9-7.5 H ASP 82 - QG1 VAL 76 far 0 85 0 - 7.3-7.7 H ASP 82 - QG2 THR 74 far 0 98 0 - 8.3-8.8 H THR 74 - QG1 VAL 14 far 0 54 0 - 8.3-8.7 H ASP 82 - QG1 VAL 14 far 0 50 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2346 from cnoeabs.peaks (3.54, 0.96, 21.66 ppm; 2.73 A): 2 out of 12 assignments used, quality = 0.97: * HA THR 74 + QG2 THR 74 OK 89 100 100 89 2.3-2.4 3.2=61, 3.6/7059=23...(13) HA VAL 76 + QG1 VAL 76 OK 69 72 100 97 2.2-2.4 3.2=62, 2393/2.1=45...(18) HA VAL 76 - QG1 VAL 14 far 0 40 0 - 4.8-5.3 HA THR 74 - QG1 VAL 76 far 0 90 0 - 6.3-6.5 HA TRP 48 - QG2 THR 74 far 0 65 0 - 6.5-6.7 HA VAL 76 - QG2 THR 74 far 0 85 0 - 6.8-6.9 HA THR 74 - QG1 VAL 14 far 0 54 0 - 8.1-8.6 HA TRP 48 - QG1 VAL 76 far 0 53 0 - 8.3-8.8 HA ILE 67 - QG2 THR 74 far 0 94 0 - 8.4-8.8 HA TRP 48 - QG1 VAL 14 far 0 29 0 - 8.9-9.5 HA PRO 43 - QG1 VAL 14 far 0 35 0 - 9.7-10.1 HA PRO 43 - QG1 VAL 76 far 0 64 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (4.23, 0.96, 21.66 ppm; 2.68 A): 1 out of 11 assignments used, quality = 1.00: * HB THR 74 + QG2 THR 74 OK 100 100 100 100 2.1-2.1 2.1=100 HA VAL 102 - QG1 VAL 76 far 0 84 0 - 6.0-6.5 HA VAL 102 - QG1 VAL 14 far 0 48 0 - 6.6-7.1 HA ALA 24 - QG1 VAL 14 far 0 39 0 - 7.3-7.6 HB THR 74 - QG1 VAL 76 far 0 90 0 - 7.7-7.9 HA3 GLY 106 - QG1 VAL 14 far 0 53 0 - 8.1-10.2 HA ALA 24 - QG1 VAL 76 far 0 70 0 - 8.4-8.9 HA ALA 47 - QG1 VAL 14 far 0 54 0 - 8.7-9.2 HA ALA 47 - QG1 VAL 76 far 0 90 0 - 9.1-9.5 HA ALA 47 - QG2 THR 74 far 0 100 0 - 9.6-9.9 HB THR 74 - QG1 VAL 14 far 0 54 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2348 from cnoeabs.peaks (0.96, 0.96, 21.66 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 THR 74 + QG2 THR 74 OK 100 100 - 100 QG1 VAL 76 + QG1 VAL 76 OK 77 77 - 100 QG1 VAL 14 + QG1 VAL 14 OK 49 49 - 100 Peak 2349 from cnoeabs.peaks (7.53, 0.96, 21.66 ppm; 2.98 A): 1 out of 13 assignments used, quality = 0.71: HD21 ASN 78 + QG2 THR 74 OK 71 75 100 94 2.3-2.9 1.7/8482=69, 8515=58...(7) ! H GLU 75 - QG2 THR 74 far 0 100 0 - 3.5-3.6 H GLU 75 - QG1 VAL 76 far 0 90 0 - 5.8-5.9 HZ2 TRP 42 - QG1 VAL 76 far 0 73 0 - 6.6-7.1 H ALA 95 - QG1 VAL 76 far 0 90 0 - 7.0-7.7 H ALA 95 - QG1 VAL 14 far 0 53 0 - 7.3-8.1 H GLN 49 - QG2 THR 74 far 0 63 0 - 7.4-8.0 HZ2 TRP 42 - QG2 THR 74 far 0 87 0 - 7.5-7.9 HZ2 TRP 42 - QG1 VAL 14 far 0 41 0 - 7.6-8.2 H LEU 83 - QG1 VAL 76 far 0 88 0 - 7.8-8.3 H GLU 75 - QG1 VAL 14 far 0 54 0 - 7.9-8.5 HD21 ASN 78 - QG1 VAL 76 far 0 62 0 - 7.9-8.4 H LEU 83 - QG1 VAL 14 far 0 52 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (7.53, 4.05, 59.39 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * H GLU 75 + HA GLU 75 OK 100 100 100 100 2.8-2.9 3.0=100 HD21 ASN 78 + HA GLU 75 OK 42 75 60 94 3.0-3.6 2349/9938=48...(10) HZ2 TRP 42 - HA GLU 75 far 0 87 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (4.05, 4.05, 59.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HA GLU 75 OK 100 100 - 100 Peak 2352 from cnoeabs.peaks (2.27, 4.05, 59.39 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-2.4 3.0=97, 2365/2354=47...(22) * HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-3.0 3.0=97, 3.0/2354=44...(18) HB3 GLN 72 - HA GLU 75 far 0 99 0 - 7.9-8.1 HG2 GLN 72 - HA GLU 75 far 0 87 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (2.27, 4.05, 59.39 ppm; 2.95 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 75 + HA GLU 75 OK 100 100 100 100 2.4-2.4 3.0=97, 2373/2354=47...(22) HB2 GLU 75 + HA GLU 75 OK 100 100 100 100 3.0-3.0 3.0=97, 3.0/2354=44...(18) HB3 GLN 72 - HA GLU 75 far 0 100 0 - 7.9-8.1 HG2 GLN 72 - HA GLU 75 far 0 88 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (2.37, 4.05, 59.39 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HA GLU 75 OK 100 100 100 100 2.5-2.7 2377=87, 1.8/2384=55...(15) HB2 GLN 81 - HA GLU 75 far 0 95 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (2.59, 4.05, 59.39 ppm; 3.71 A increased from 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HA GLU 75 OK 100 100 100 100 3.2-3.6 2384=100, 1.8/2354=89...(19) Violated in 0 structures by 0.00 A. Peak 2356 from cnoeabs.peaks (7.94, 4.05, 59.39 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HA GLU 75 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2357 from cnoeabs.peaks (8.45, 4.05, 59.39 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.98: * H ASN 78 + HA GLU 75 OK 98 100 100 98 3.3-3.7 7104=51, 2486/2359=48...(9) H THR 74 - HA GLU 75 far 0 91 0 - 5.2-5.3 H ASP 82 - HA GLU 75 far 0 99 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (2.84, 4.05, 59.39 ppm; 4.12 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HA GLU 75 OK 100 100 100 100 2.3-4.1 1.8/2359=83, 2477=78...(10) Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (2.90, 4.05, 59.39 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: * HB3 ASN 78 + HA GLU 75 OK 99 100 100 99 2.3-3.8 1.8/2358=67, 2485=56...(9) HB3 ASP 82 - HA GLU 75 far 0 63 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.94: HA GLN 72 + HB3 GLN 72 OK 88 88 100 100 2.4-2.4 3.0=100 * HA GLN 72 + HB2 GLU 75 OK 54 100 60 90 3.2-3.5 10923/3.0=52...(7) HA GLN 72 - HB3 GLU 75 far 0 100 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (7.53, 2.27, 29.55 ppm; 3.59 A): 3 out of 8 assignments used, quality = 1.00: * H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.5-2.7 7061=100, 2383/3.0=58...(18) H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.6-3.6 7062/1.8=78, 4.0=74...(15) H GLN 86 + HB2 GLN 86 OK 63 64 100 100 3.6-3.6 4.0=73, 7499/1.8=65...(15) HD21 ASN 78 - HB3 GLU 75 far 0 75 0 - 5.1-5.7 H GLU 75 - HB3 GLN 72 far 0 88 0 - 5.7-5.9 HD21 ASN 78 - HB2 GLU 75 far 0 75 0 - 5.9-6.5 H LEU 83 - HB2 GLN 86 far 0 83 0 - 6.1-6.5 HD22 ASN 87 - HB2 GLN 86 far 0 77 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 2362 from cnoeabs.peaks (4.05, 2.27, 29.55 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-2.4 3.0=100 * HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 75 - HB3 GLN 72 far 0 88 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2363 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 78 78 - 100 Peak 2364 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Reference assignment not found: HB3 GLU 75 - HB2 GLU 75 Peak 2365 from cnoeabs.peaks (2.37, 2.27, 29.55 ppm; 2.78 A): 1 out of 9 assignments used, quality = 0.97: HG2 GLU 75 + HB3 GLU 75 OK 97 100 100 97 2.4-2.7 3.0=79, 2354/3.0=39...(11) HG3 GLN 19 - HB2 GLN 19 poor 17 68 25 - 2.4-3.0 ! HG2 GLU 75 - HB2 GLU 75 far 0 100 0 - 3.0-3.0 HB2 GLU 101 - HB3 GLN 72 far 0 77 0 - 4.4-5.0 HB3 LEU 17 - HB2 GLN 19 far 0 76 0 - 5.0-6.7 HG2 GLU 75 - HB3 GLN 72 far 0 88 0 - 6.5-6.6 HB2 GLU 101 - HB2 GLU 75 far 0 93 0 - 8.3-9.2 HB2 PHE 41 - HB2 GLN 19 far 0 77 0 - 9.0-11.9 HB2 GLU 101 - HB3 GLU 75 far 0 93 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (2.59, 2.27, 29.55 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.4 3.0=100 HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 75 - HB3 GLN 72 far 0 88 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 2367 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 76 + HB2 GLU 75 OK 100 100 100 100 2.3-2.6 4.6=77, 2406/10501=68...(11) H VAL 76 + HB3 GLU 75 OK 100 100 100 100 3.5-3.8 4.6=77, 2389/3.0=54...(10) HD22 ASN 85 - HB2 GLN 86 far 0 56 0 - 5.0-7.7 H VAL 76 - HB3 GLN 72 far 0 88 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (4.18, 2.27, 29.55 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.95: HA GLN 72 + HB3 GLN 72 OK 88 88 100 100 2.4-2.4 3.0=100 HA GLN 72 + HB2 GLU 75 OK 54 100 60 90 3.2-3.5 10923/3.0=52...(7) ! HA GLN 72 - HB3 GLU 75 far 0 100 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (7.53, 2.27, 29.55 ppm; 3.59 A): 3 out of 8 assignments used, quality = 1.00: H GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.5-2.7 7062=100, 2383/3.0=58...(18) * H GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.6-3.6 7062/1.8=78, 4.0=74...(15) H GLN 86 + HB2 GLN 86 OK 63 63 100 100 3.6-3.6 4.0=73, 7499/1.8=65...(15) HD21 ASN 78 - HB3 GLU 75 far 0 75 0 - 5.1-5.7 H GLU 75 - HB3 GLN 72 far 0 88 0 - 5.7-5.9 HD21 ASN 78 - HB2 GLU 75 far 0 75 0 - 5.9-6.5 H LEU 83 - HB2 GLN 86 far 0 82 0 - 6.1-6.5 HD22 ASN 87 - HB2 GLN 86 far 0 77 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (4.05, 2.27, 29.55 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 75 + HB3 GLU 75 OK 100 100 100 100 2.4-2.4 3.0=100 HA GLU 75 + HB2 GLU 75 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 75 - HB3 GLN 72 far 0 88 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 2371 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 86 86 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Reference assignment not found: HB2 GLU 75 - HB3 GLU 75 Peak 2372 from cnoeabs.peaks (2.27, 2.27, 29.55 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 75 + HB3 GLU 75 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 100 100 - 100 HB3 GLN 72 + HB3 GLN 72 OK 87 87 - 100 HB2 GLN 86 + HB2 GLN 86 OK 84 84 - 100 HB2 GLN 19 + HB2 GLN 19 OK 77 77 - 100 Peak 2373 from cnoeabs.peaks (2.37, 2.27, 29.55 ppm; 2.78 A): 1 out of 9 assignments used, quality = 0.97: * HG2 GLU 75 + HB3 GLU 75 OK 97 100 100 97 2.4-2.7 3.0=79, 2354/3.0=39...(11) HG3 GLN 19 - HB2 GLN 19 poor 17 67 25 - 2.4-3.0 HG2 GLU 75 - HB2 GLU 75 far 0 100 0 - 3.0-3.0 HB2 GLU 101 - HB3 GLN 72 far 0 77 0 - 4.4-5.0 HB3 LEU 17 - HB2 GLN 19 far 0 75 0 - 5.0-6.7 HG2 GLU 75 - HB3 GLN 72 far 0 88 0 - 6.5-6.6 HB2 GLU 101 - HB2 GLU 75 far 0 93 0 - 8.3-9.2 HB2 PHE 41 - HB2 GLN 19 far 0 76 0 - 9.0-11.9 HB2 GLU 101 - HB3 GLU 75 far 0 93 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (2.59, 2.27, 29.55 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 75 + HB2 GLU 75 OK 100 100 100 100 2.3-2.4 3.0=100 * HG3 GLU 75 + HB3 GLU 75 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 75 - HB3 GLN 72 far 0 88 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (7.94, 2.27, 29.55 ppm; 4.25 A): 2 out of 4 assignments used, quality = 1.00: H VAL 76 + HB2 GLU 75 OK 100 100 100 100 2.3-2.6 4.6=77, 2406/10501=68...(11) * H VAL 76 + HB3 GLU 75 OK 100 100 100 100 3.5-3.8 4.6=77, 2389/3.0=54...(10) HD22 ASN 85 - HB2 GLN 86 far 0 55 0 - 5.0-7.7 H VAL 76 - HB3 GLN 72 far 0 88 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (7.53, 2.37, 36.10 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.6-3.2 7063=90, 2383/1.8=74...(14) HD21 ASN 78 - HG2 GLU 75 far 0 75 0 - 4.4-4.9 H GLN 49 - HG2 GLU 54 far 0 44 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 2377 from cnoeabs.peaks (4.05, 2.37, 36.10 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 75 + HG2 GLU 75 OK 100 100 100 100 2.5-2.7 2354=100, 2384/1.8=61...(15) HA GLU 54 - HG2 GLU 54 far 0 75 0 - 3.6-3.6 Violated in 0 structures by 0.00 A. Peak 2378 from cnoeabs.peaks (2.27, 2.37, 36.10 ppm; 2.48 A): 2 out of 6 assignments used, quality = 0.86: HG3 GLU 54 + HG2 GLU 54 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 GLU 75 + HG2 GLU 75 OK 38 100 40 95 2.4-2.7 2365=71, 3.0/2354=30...(14) ! HB2 GLU 75 - HG2 GLU 75 far 0 100 0 - 3.0-3.0 HB3 GLN 72 - HG2 GLU 75 far 0 99 0 - 6.5-6.6 HG2 GLN 72 - HG2 GLU 75 far 0 87 0 - 7.6-7.8 HG3 GLU 101 - HG2 GLU 75 far 0 98 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2379 from cnoeabs.peaks (2.27, 2.37, 36.10 ppm; 2.48 A): 2 out of 6 assignments used, quality = 0.86: HG3 GLU 54 + HG2 GLU 54 OK 77 77 100 100 1.8-1.8 1.8=100 * HB3 GLU 75 + HG2 GLU 75 OK 38 100 40 95 2.4-2.7 2373=71, 3.0/2354=30...(14) HB2 GLU 75 - HG2 GLU 75 far 0 100 0 - 3.0-3.0 HB3 GLN 72 - HG2 GLU 75 far 0 100 0 - 6.5-6.6 HG2 GLN 72 - HG2 GLU 75 far 0 88 0 - 7.6-7.8 HG3 GLU 101 - HG2 GLU 75 far 0 98 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2380 from cnoeabs.peaks (2.37, 2.37, 36.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG2 GLU 75 OK 100 100 - 100 HG2 GLU 54 + HG2 GLU 54 OK 59 59 - 100 Peak 2381 from cnoeabs.peaks (2.59, 2.37, 36.10 ppm; 2.46 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 75 + HG2 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 53 - HG2 GLU 54 far 0 62 0 - 5.8-7.4 HB2 ASP 46 - HG2 GLU 54 far 0 79 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (7.94, 2.37, 36.10 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HG2 GLU 75 OK 100 100 100 100 4.5-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 2383 from cnoeabs.peaks (7.53, 2.59, 36.10 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.0-2.4 7064=83, 2376/1.8=69...(15) HD21 ASN 78 - HG3 GLU 75 far 0 75 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (4.05, 2.59, 36.10 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HG3 GLU 75 OK 100 100 100 100 3.2-3.6 2355=89, 2354/1.8=85...(19) Violated in 2 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (2.27, 2.59, 36.10 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-2.4 3.0=86, ~2373=38...(18) HB3 GLU 75 + HG3 GLU 75 OK 25 100 25 99 3.0-3.0 3.0=86, 2365/1.8=69...(15) HB3 GLN 72 - HG3 GLU 75 far 0 99 0 - 4.7-5.1 HG2 GLN 72 - HG3 GLU 75 far 0 87 0 - 6.0-6.1 HG3 GLU 101 - HG3 GLU 75 far 0 98 0 - 8.0-8.8 HG2 GLU 101 - HG3 GLU 75 far 0 98 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (2.27, 2.59, 36.10 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 2.3-2.4 3.0=86, ~2373=38...(18) * HB3 GLU 75 + HG3 GLU 75 OK 25 100 25 99 3.0-3.0 3.0=86, 2373/1.8=69...(15) HB3 GLN 72 - HG3 GLU 75 far 0 100 0 - 4.7-5.1 HG2 GLN 72 - HG3 GLU 75 far 0 88 0 - 6.0-6.1 HG3 GLU 101 - HG3 GLU 75 far 0 98 0 - 8.0-8.8 HG2 GLU 101 - HG3 GLU 75 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (2.37, 2.59, 36.10 ppm; 2.46 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 75 + HG3 GLU 75 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HG3 GLU 75 far 0 93 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (2.59, 2.59, 36.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 75 + HG3 GLU 75 OK 100 100 - 100 Peak 2389 from cnoeabs.peaks (7.94, 2.59, 36.10 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HG3 GLU 75 OK 100 100 100 100 3.9-4.1 5.0=85, 3.6/2384=76...(8) Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (7.94, 3.52, 66.60 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 76 + HA VAL 76 OK 100 100 100 100 2.8-2.8 3.0=100 H VAL 76 - HA THR 74 far 0 84 0 - 4.5-4.8 H GLN 96 - HA VAL 76 far 0 84 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2391 from cnoeabs.peaks (3.52, 3.52, 66.60 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HA VAL 76 OK 100 100 - 100 HA THR 74 + HA THR 74 OK 66 66 - 100 Peak 2392 from cnoeabs.peaks (1.85, 3.52, 66.60 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 76 + HA VAL 76 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 76 - HA THR 74 far 0 84 0 - 5.4-5.6 HB3 LEU 12 - HA VAL 76 far 0 95 0 - 8.9-9.3 HB3 LEU 12 - HA THR 74 far 0 75 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (0.29, 3.52, 66.60 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 76 + HA VAL 76 OK 100 100 100 100 2.3-2.4 2407=99, 2406/3.0=43...(21) QG2 VAL 76 - HA THR 74 far 0 84 0 - 5.6-5.9 QG1 VAL 21 - HA VAL 76 far 0 96 0 - 6.0-6.6 QG1 VAL 21 - HA THR 74 far 0 77 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (0.94, 3.52, 66.60 ppm; 2.92 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 76 + HA VAL 76 OK 99 100 100 99 2.2-2.4 3.2=76, 2.1/2393=60...(20) QG2 THR 74 + HA THR 74 OK 66 71 100 94 2.3-2.4 3.2=75, 7059/3.6=25...(13) QG1 VAL 14 - HA VAL 76 far 0 100 0 - 4.8-5.3 QG1 VAL 76 - HA THR 74 far 0 84 0 - 6.3-6.5 QG2 THR 74 - HA VAL 76 far 0 91 0 - 6.8-6.9 QG1 VAL 14 - HA THR 74 far 0 83 0 - 8.1-8.6 HG3 LYS 52 - HA THR 74 far 0 84 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2395 from cnoeabs.peaks (8.35, 3.52, 66.60 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * H ILE 77 + HA VAL 76 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 77 + HA THR 74 OK 73 84 95 91 3.6-4.0 7095/2429=38...(8) H ALA 73 - HA THR 74 far 0 52 0 - 5.1-5.2 H ALA 73 - HA VAL 76 far 0 70 0 - 7.5-7.8 H VAL 103 - HA VAL 76 far 0 82 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (8.16, 3.52, 66.60 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * H PHE 79 + HA VAL 76 OK 100 100 100 100 3.3-3.7 7135=100, 7146/2398=62...(10) H PHE 79 - HA THR 74 far 0 84 0 - 6.2-6.7 H LEU 70 - HA THR 74 far 0 78 0 - 8.4-8.6 HE3 TRP 42 - HA THR 74 far 0 84 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2397 from cnoeabs.peaks (3.79, 3.52, 66.60 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + HA VAL 76 OK 100 100 100 100 3.0-3.8 1.8/2398=79, 2501=63...(12) HA ALA 73 - HA THR 74 far 0 70 0 - 4.8-4.8 HA ALA 73 - HA VAL 76 far 0 90 0 - 5.5-5.7 HA TRP 80 - HA VAL 76 far 0 94 0 - 5.9-6.6 HB2 PHE 79 - HA THR 74 far 0 84 0 - 7.9-8.4 HA LYS 98 - HA VAL 76 far 0 90 0 - 8.5-9.2 HB3 TRP 16 - HA VAL 76 far 0 99 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (3.67, 3.52, 66.60 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.99: * HB3 PHE 79 + HA VAL 76 OK 99 100 100 99 3.1-3.4 1.8/2397=68, 2510=51...(11) HA GLN 96 - HA VAL 76 far 0 79 0 - 7.5-9.4 HB3 PHE 79 - HA THR 74 far 0 84 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (3.81, 1.85, 31.40 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 73 + HB VAL 76 OK 100 100 100 100 2.9-3.2 2326=93, 9960/2.1=71...(12) HB2 PHE 79 - HB VAL 76 far 0 90 0 - 5.8-6.6 HB3 TRP 16 - HB VAL 76 far 0 71 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (7.94, 1.85, 31.40 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 76 + HB VAL 76 OK 100 100 100 100 2.5-2.6 7079=90, 2406/2.1=72...(12) Violated in 0 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (3.52, 1.85, 31.40 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HB VAL 76 OK 100 100 100 100 3.0-3.0 3.0=100 HA THR 74 - HB VAL 76 far 0 85 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (1.85, 1.85, 31.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 76 + HB VAL 76 OK 100 100 - 100 Peak 2403 from cnoeabs.peaks (0.29, 1.85, 31.40 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + HB VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 21 - HB VAL 76 far 0 96 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 2404 from cnoeabs.peaks (0.94, 1.85, 31.40 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 76 + HB VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 14 - HB VAL 76 far 0 100 0 - 3.7-4.3 QG2 THR 74 - HB VAL 76 far 0 91 0 - 6.5-6.7 QG1 VAL 25 - HB VAL 76 far 0 70 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (8.35, 1.85, 31.40 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 77 + HB VAL 76 OK 100 100 100 100 2.2-2.6 7091=100, 2417/2.1=71...(6) H ALA 73 - HB VAL 76 far 0 70 0 - 5.5-5.8 H VAL 103 - HB VAL 76 far 0 82 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (7.94, 0.29, 21.33 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 76 + QG2 VAL 76 OK 100 100 100 100 1.9-2.3 7080=82, 2400/2.1=58...(15) HE21 GLN 96 - QG2 VAL 76 far 0 85 0 - 6.8-8.6 H GLN 96 - QG2 VAL 76 far 0 84 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (3.52, 0.29, 21.33 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 76 + QG2 VAL 76 OK 100 100 100 100 2.3-2.4 2393=100, 3.0/2406=43...(21) HA THR 74 - QG2 VAL 76 far 0 85 0 - 5.6-5.9 HA GLU 56 - QD2 LEU 55 far 0 47 0 - 5.8-5.9 HB2 SER 38 - QD2 LEU 55 far 0 39 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2408 from cnoeabs.peaks (1.85, 0.29, 21.33 ppm; 2.94 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 76 + QG2 VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG2 VAL 76 far 0 95 0 - 4.8-5.2 HB VAL 103 - QG2 VAL 76 far 0 87 0 - 7.2-7.6 HB3 GLU 56 - QD2 LEU 55 far 0 58 0 - 7.4-7.4 HB3 GLN 96 - QG2 VAL 76 far 0 82 0 - 7.9-9.2 HB3 LEU 12 - QD2 LEU 55 far 0 55 0 - 8.3-9.1 HB ILE 67 - QD2 LEU 55 far 0 37 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2409 from cnoeabs.peaks (0.29, 0.29, 21.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 76 + QG2 VAL 76 OK 100 100 - 100 QD2 LEU 55 + QD2 LEU 55 OK 33 33 - 100 Peak 2410 from cnoeabs.peaks (0.94, 0.29, 21.33 ppm; 2.66 A): 1 out of 8 assignments used, quality = 1.00: * QG1 VAL 76 + QG2 VAL 76 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 25 - QD2 LEU 55 poor 16 37 75 59 2.3-2.8 8947=19, 2.1/8150=15...(7) QG1 VAL 14 - QG2 VAL 76 far 0 100 0 - 3.6-3.9 QG2 THR 74 - QG2 VAL 76 far 0 91 0 - 6.1-6.3 HG3 LYS 52 - QD2 LEU 55 far 0 63 0 - 7.2-7.9 QG1 VAL 25 - QG2 VAL 76 far 0 70 0 - 8.1-8.4 HB2 LEU 15 - QG2 VAL 76 far 0 96 0 - 8.8-9.4 HG13 ILE 28 - QD2 LEU 55 far 0 58 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 2411 from cnoeabs.peaks (8.35, 0.29, 21.33 ppm; 3.98 A increased from 3.75 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 77 + QG2 VAL 76 OK 100 100 100 100 3.7-3.8 7092=100, 2417/2.1=80...(8) H ALA 73 - QG2 VAL 76 far 0 70 0 - 4.5-4.9 H VAL 103 - QG2 VAL 76 far 0 82 0 - 5.4-5.9 H ASP 53 - QD2 LEU 55 far 0 32 0 - 6.5-6.9 H ALA 73 - QD2 LEU 55 far 0 37 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (7.94, 0.94, 21.61 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 76 + QG1 VAL 76 OK 100 100 100 100 3.8-3.8 3.9=94, 2406/2.1=82...(10) H VAL 76 - QG2 THR 74 far 0 90 0 - 5.1-5.3 H GLN 96 - QG1 VAL 76 far 0 84 0 - 6.8-7.8 HE21 GLN 96 - QG1 VAL 76 far 0 85 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (3.52, 0.94, 21.61 ppm; 2.96 A): 2 out of 5 assignments used, quality = 1.00: * HA VAL 76 + QG1 VAL 76 OK 100 100 100 100 2.2-2.4 3.2=79, 2393/2.1=61...(20) HA THR 74 + QG2 THR 74 OK 68 72 100 95 2.3-2.4 3.2=78, 3.6/7059=26...(13) HA THR 74 - QG1 VAL 76 far 0 85 0 - 6.3-6.5 HA VAL 76 - QG2 THR 74 far 0 90 0 - 6.8-6.9 HA PRO 43 - QG1 VAL 76 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (1.85, 0.94, 21.61 ppm; 3.07 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 76 + QG1 VAL 76 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG1 VAL 76 far 0 95 0 - 6.4-6.8 HB VAL 76 - QG2 THR 74 far 0 90 0 - 6.5-6.7 HB VAL 103 - QG1 VAL 76 far 0 87 0 - 7.6-8.0 HB3 GLN 96 - QG1 VAL 76 far 0 82 0 - 7.7-9.2 HB2 LEU 17 - QG1 VAL 76 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (0.29, 0.94, 21.61 ppm; 2.70 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 76 + QG1 VAL 76 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 21 - QG1 VAL 76 far 0 96 0 - 3.7-4.2 QG2 VAL 76 - QG2 THR 74 far 0 90 0 - 6.1-6.3 QG1 VAL 21 - QG2 THR 74 far 0 84 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (0.94, 0.94, 21.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 76 + QG1 VAL 76 OK 100 100 - 100 QG2 THR 74 + QG2 THR 74 OK 77 77 - 100 Peak 2417 from cnoeabs.peaks (8.35, 0.94, 21.61 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.99: * H ILE 77 + QG1 VAL 76 OK 99 100 100 99 3.2-3.5 7093=66, 7091/2.1=65...(8) H ILE 77 - QG2 THR 74 far 0 90 0 - 4.7-5.2 H ALA 73 - QG2 THR 74 far 0 57 0 - 5.8-5.9 H VAL 103 - QG1 VAL 76 far 0 82 0 - 6.2-6.8 H ALA 73 - QG1 VAL 76 far 0 70 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (8.35, 3.40, 66.01 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + HA ILE 77 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 73 - HA ILE 77 far 0 70 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 2419 from cnoeabs.peaks (3.40, 3.40, 66.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 77 + HA ILE 77 OK 100 100 - 100 Peak 2420 from cnoeabs.peaks (1.46, 3.40, 66.01 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB ILE 77 + HA ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 47 - HA ILE 77 far 0 70 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (-0.33, 3.40, 66.01 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HA ILE 77 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (0.50, 3.40, 66.01 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + HA ILE 77 OK 100 100 100 100 2.5-2.6 4.1=75, 1.8/2423=70...(16) QG2 VAL 14 - HA ILE 77 far 0 100 0 - 5.5-5.9 QD2 LEU 51 - HA ILE 77 far 0 88 0 - 8.1-8.6 HG3 LYS 98 - HA ILE 77 far 0 85 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2423 from cnoeabs.peaks (1.57, 3.40, 66.01 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 77 + HA ILE 77 OK 100 100 100 100 2.9-3.0 2455=86, 1.8/2422=78...(16) HB3 LEU 83 - HA ILE 77 far 0 96 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (0.58, 3.40, 66.01 ppm; 3.99 A increased from 3.76 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 77 + HA ILE 77 OK 100 100 100 100 3.8-3.9 3.9=100 QD1 LEU 83 - HA ILE 77 far 0 96 0 - 6.6-7.6 QD2 LEU 83 - HA ILE 77 far 0 88 0 - 8.1-8.5 HB2 PRO 43 - HA ILE 77 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (8.45, 3.40, 66.01 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 78 + HA ILE 77 OK 100 100 100 100 3.5-3.5 3.6=100 H ASP 82 - HA ILE 77 far 0 99 0 - 6.5-7.0 H TRP 48 - HA ILE 77 far 0 59 0 - 7.2-7.8 H ALA 22 - HA ILE 77 far 0 100 0 - 7.5-8.3 H THR 74 - HA ILE 77 far 0 91 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (8.88, 3.40, 66.01 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * H TRP 80 + HA ILE 77 OK 100 100 100 100 3.5-3.8 7153=100, 7165/2428=73...(7) H LEU 15 - HA ILE 77 far 0 99 0 - 8.3-8.9 H ALA 24 - HA ILE 77 far 0 61 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2427 from cnoeabs.peaks (3.24, 3.40, 66.01 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HA ILE 77 OK 100 100 100 100 3.4-4.2 1.8/2428=97, 3.6/7153=73...(4) Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (3.47, 3.40, 66.01 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.96: * HB3 TRP 80 + HA ILE 77 OK 96 100 100 96 2.9-3.3 2538=54, 7165/7153=50...(6) HA ALA 95 - HA ILE 77 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (3.54, 1.46, 37.28 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 74 + HB ILE 77 OK 100 100 100 100 2.8-3.1 2338=100, 9979/2.1=69...(10) HA VAL 76 - HB ILE 77 far 0 85 0 - 5.9-5.9 HA TRP 48 - HB ILE 77 far 0 65 0 - 6.3-6.8 HA PRO 43 - HB ILE 77 far 0 77 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 2430 from cnoeabs.peaks (8.35, 1.46, 37.28 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + HB ILE 77 OK 100 100 100 100 2.5-2.6 7095=100, 2438/2.1=66...(10) H ALA 73 - HB ILE 77 far 0 70 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (3.40, 1.46, 37.28 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HB ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 TRP 48 - HB ILE 77 far 5 100 5 - 4.4-6.8 HB3 PHE 40 - HB ILE 77 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (1.46, 1.46, 37.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 77 + HB ILE 77 OK 100 100 - 100 Peak 2433 from cnoeabs.peaks (-0.33, 1.46, 37.28 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HB ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (0.50, 1.46, 37.28 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 77 + HB ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 QG2 VAL 14 - HB ILE 77 far 0 100 0 - 6.5-6.9 QD2 LEU 51 - HB ILE 77 far 0 88 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 2435 from cnoeabs.peaks (1.57, 1.46, 37.28 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 77 + HB ILE 77 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 LEU 70 - HB ILE 77 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (0.58, 1.46, 37.28 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + HB ILE 77 OK 100 100 100 100 2.3-2.3 3.2=100 QD1 LEU 83 - HB ILE 77 far 0 96 0 - 8.9-9.8 QD2 LEU 83 - HB ILE 77 far 0 88 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (8.45, 1.46, 37.28 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 78 + HB ILE 77 OK 100 100 100 100 2.7-2.9 7109=100, 7107/7095=72...(5) H THR 74 - HB ILE 77 far 0 91 0 - 5.3-5.5 H TRP 48 - HB ILE 77 far 0 59 0 - 5.5-6.0 H ASP 82 - HB ILE 77 far 0 99 0 - 7.9-8.4 H ALA 22 - HB ILE 77 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (8.35, -0.33, 14.52 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + QG2 ILE 77 OK 100 100 100 100 3.8-3.8 4.0=89, 7095/2.1=78...(12) H ALA 73 - QG2 ILE 77 far 0 70 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (3.40, -0.33, 14.52 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.3-2.4 3.2=100 HB3 TRP 48 - QG2 ILE 77 far 0 100 0 - 3.8-5.6 HB3 PHE 40 - QG2 ILE 77 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (1.46, -0.33, 14.52 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 47 - QG2 ILE 77 far 0 70 0 - 3.5-3.8 QB ALA 45 - QG2 ILE 77 far 0 100 0 - 7.3-7.5 HG2 PRO 43 - QG2 ILE 77 far 0 93 0 - 7.5-7.6 HB3 LEU 51 - QG2 ILE 77 far 0 88 0 - 7.6-8.1 HG LEU 70 - QG2 ILE 77 far 0 70 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (-0.33, -0.33, 14.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + QG2 ILE 77 OK 100 100 - 100 Peak 2442 from cnoeabs.peaks (0.50, -0.33, 14.52 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.3-2.4 3.1=100 QG2 VAL 14 - QG2 ILE 77 far 0 100 0 - 6.0-6.4 QD2 LEU 51 - QG2 ILE 77 far 0 88 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 2443 from cnoeabs.peaks (1.57, -0.33, 14.52 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 77 + QG2 ILE 77 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 LEU 83 - QG2 ILE 77 far 0 96 0 - 8.5-9.1 HG2 ARG 44 - QG2 ILE 77 far 0 100 0 - 8.6-10.5 HB2 LEU 70 - QG2 ILE 77 far 0 71 0 - 8.8-9.2 HG3 ARG 44 - QG2 ILE 77 far 0 100 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (0.58, -0.33, 14.52 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * QD1 ILE 77 + QG2 ILE 77 OK 100 100 100 100 2.0-2.1 2465=100, 2464/2.1=38...(17) HB2 PRO 43 - QG2 ILE 77 far 0 100 0 - 6.6-6.8 QD1 LEU 83 - QG2 ILE 77 far 0 96 0 - 7.1-7.9 QD2 LEU 83 - QG2 ILE 77 far 0 88 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (8.45, -0.33, 14.52 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 78 + QG2 ILE 77 OK 100 100 100 100 3.5-3.7 3.9=100 H TRP 48 + QG2 ILE 77 OK 50 59 100 85 3.9-4.5 2469/2465=73, ~9319=33...(4) H ASP 82 - QG2 ILE 77 far 0 99 0 - 6.0-6.6 H THR 74 - QG2 ILE 77 far 0 91 0 - 6.3-6.5 H ALA 22 - QG2 ILE 77 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (8.35, 0.50, 29.37 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H ILE 77 + HG12 ILE 77 OK 100 100 100 100 3.3-3.5 7097=100, 7098/1.8=86...(9) H ALA 73 - HG12 ILE 77 far 0 70 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (3.40, 0.50, 29.37 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.5-2.6 4.1=100 HB3 TRP 48 - HG12 ILE 77 far 0 100 0 - 5.2-7.5 HB3 PHE 40 - HG12 ILE 77 far 0 100 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (1.46, 0.50, 29.37 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 77 + HG12 ILE 77 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 47 + HG12 ILE 77 OK 62 70 100 90 3.5-3.9 8304/2.1=62...(5) HB3 LEU 51 - HG12 ILE 77 far 0 88 0 - 8.1-8.8 QB ALA 45 - HG12 ILE 77 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (-0.33, 0.50, 29.37 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (0.50, 0.50, 29.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 77 + HG12 ILE 77 OK 100 100 - 100 Peak 2451 from cnoeabs.peaks (1.57, 0.50, 29.37 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 77 + HG12 ILE 77 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2452 from cnoeabs.peaks (0.58, 0.50, 29.37 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 77 + HG12 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 83 - HG12 ILE 77 far 0 96 0 - 8.5-9.4 HB2 PRO 43 - HG12 ILE 77 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (8.35, 1.57, 29.37 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * H ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.0-2.3 7098=100, 7099/2.1=79...(9) H ALA 73 - HG13 ILE 77 far 0 70 0 - 6.2-6.3 H ASP 53 - HB2 ARG 66 far 0 41 0 - 7.4-7.9 H ALA 73 - HB2 ARG 66 far 0 47 0 - 9.7-9.9 H ASP 53 - HB3 LYS 58 far 0 32 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (3.40, 1.57, 29.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.9-3.0 2423=100, 2422/1.8=84...(16) HB3 TRP 48 - HG13 ILE 77 far 0 100 0 - 4.9-7.4 HB3 PHE 40 - HG13 ILE 77 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (1.46, 1.57, 29.37 ppm; 2.92 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 77 + HG13 ILE 77 OK 99 100 100 99 2.5-2.5 3.0=92, 2464/2.1=35...(9) HG3 LYS 58 + HB3 LYS 58 OK 63 63 100 100 2.9-2.9 3.0=95, 1754/3.0=36...(14) HG LEU 70 - HB2 ARG 66 far 0 47 0 - 4.0-4.3 QB ALA 47 - HG13 ILE 77 far 0 70 0 - 4.3-4.6 QB ALA 57 - HB3 LYS 58 far 0 53 0 - 4.6-4.6 HB3 LEU 51 - HB2 ARG 66 far 0 63 0 - 7.3-7.8 HB3 LEU 51 - HG13 ILE 77 far 0 88 0 - 7.7-8.2 QB ALA 57 - HB2 ARG 66 far 0 67 0 - 7.9-8.3 HB2 LEU 36 - HB3 LYS 58 far 0 63 0 - 8.3-8.5 HG3 LYS 58 - HB2 ARG 66 far 0 78 0 - 9.3-9.7 QB ALA 45 - HG13 ILE 77 far 0 100 0 - 9.8-10.1 HG LEU 70 - HG13 ILE 77 far 0 70 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (-0.33, 1.57, 29.37 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + HG13 ILE 77 OK 100 100 100 100 3.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (0.50, 1.57, 29.37 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HG12 ILE 77 + HG13 ILE 77 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 14 - HG13 ILE 77 far 0 100 0 - 4.4-5.0 HB2 LYS 52 - HB2 ARG 66 far 0 58 0 - 5.1-7.1 QD2 LEU 51 - HG13 ILE 77 far 0 88 0 - 5.6-6.1 QD2 LEU 51 - HB2 ARG 66 far 0 63 0 - 6.0-6.3 QD2 LEU 51 - HB3 LYS 58 far 0 50 0 - 9.6-10.1 HB2 LYS 52 - HB3 LYS 58 far 0 45 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (1.57, 1.57, 29.37 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG13 ILE 77 + HG13 ILE 77 OK 100 100 - 100 HB2 ARG 66 + HB2 ARG 66 OK 71 71 - 100 HB3 LYS 58 + HB3 LYS 58 OK 53 53 - 100 Peak 2460 from cnoeabs.peaks (0.58, 1.57, 29.37 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * QD1 ILE 77 + HG13 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 83 - HG13 ILE 77 far 0 96 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2462 from cnoeabs.peaks (8.35, 0.58, 13.39 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 1.00: * H ILE 77 + QD1 ILE 77 OK 100 100 100 100 3.5-3.7 7099=100, 7098/2.1=68...(10) H ALA 73 - QD1 ILE 77 far 0 70 0 - 5.5-5.7 H ASP 53 - QD1 ILE 77 far 0 61 0 - 8.5-9.5 H VAL 103 - QD1 ILE 77 far 0 82 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2463 from cnoeabs.peaks (3.40, 0.58, 13.39 ppm; 3.96 A increased from 3.34 A): 2 out of 3 assignments used, quality = 1.00: * HA ILE 77 + QD1 ILE 77 OK 100 100 100 100 3.8-3.9 3.9=100 HB3 TRP 48 + QD1 ILE 77 OK 45 100 45 100 2.3-4.3 1.8/8509=83, 9322=79...(5) HB3 PHE 40 - QD1 ILE 77 far 0 100 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (1.46, 0.58, 13.39 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 77 + QD1 ILE 77 OK 99 100 100 99 2.3-2.3 3.2=83, 2.1/2465=62...(11) QB ALA 47 + QD1 ILE 77 OK 63 70 100 91 1.9-2.3 8304=45, 8303/8546=32...(10) HB3 LEU 51 - QD1 ILE 77 far 0 88 0 - 5.0-5.5 QB ALA 45 - QD1 ILE 77 far 0 100 0 - 6.8-7.0 HG LEU 70 - QD1 ILE 77 far 0 70 0 - 7.4-7.8 HG2 PRO 43 - QD1 ILE 77 far 0 93 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (-0.33, 0.58, 13.39 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.0-2.1 2444=95, 2.1/2464=37...(17) Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (0.50, 0.58, 13.39 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 51 - QD1 ILE 77 far 0 88 0 - 4.0-4.4 QG2 VAL 14 - QD1 ILE 77 far 0 100 0 - 4.8-5.3 HB2 LYS 52 - QD1 ILE 77 far 0 82 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2467 from cnoeabs.peaks (1.57, 0.58, 13.39 ppm; 3.03 A): 1 out of 5 assignments used, quality = 1.00: * HG13 ILE 77 + QD1 ILE 77 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 70 - QD1 ILE 77 far 0 71 0 - 6.7-7.1 HB3 LYS 13 - QD1 ILE 77 far 0 82 0 - 9.4-9.9 HG2 ARG 44 - QD1 ILE 77 far 0 100 0 - 9.5-11.3 HG3 ARG 44 - QD1 ILE 77 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2468 from cnoeabs.peaks (0.58, 0.58, 13.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 77 + QD1 ILE 77 OK 100 100 - 100 Peak 2469 from cnoeabs.peaks (8.45, 0.58, 13.39 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.58: H TRP 48 + QD1 ILE 77 OK 58 59 100 98 2.7-3.1 3.6/10789=62...(8) H THR 74 - QD1 ILE 77 far 0 91 0 - 4.6-4.8 ! H ASN 78 - QD1 ILE 77 far 0 100 0 - 4.6-4.8 H ALA 22 - QD1 ILE 77 far 0 100 0 - 7.1-7.4 H ASP 82 - QD1 ILE 77 far 0 99 0 - 8.7-9.2 H LEU 55 - QD1 ILE 77 far 0 99 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (8.45, 4.38, 55.64 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 78 + HA ASN 78 OK 100 100 100 100 2.8-2.9 2.9=100 H ASP 82 - HA ASN 78 far 0 99 0 - 4.4-4.9 H THR 74 - HA ASN 78 far 0 91 0 - 8.1-8.4 H TRP 48 - HA ASN 78 far 0 59 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (4.38, 4.38, 55.64 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 78 + HA ASN 78 OK 100 100 - 100 Peak 2472 from cnoeabs.peaks (2.84, 4.38, 55.64 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HA ASN 78 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2473 from cnoeabs.peaks (2.90, 4.38, 55.64 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 78 + HA ASN 78 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ASP 82 - HA ASN 78 far 0 63 0 - 5.0-7.2 HB2 ASN 85 - HA ASN 78 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2474 from cnoeabs.peaks (7.57, 4.38, 55.64 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 78 + HA ASN 78 OK 100 100 100 100 4.3-4.4 4.5=97, 7122/2.9=56...(6) H GLU 75 - HA ASN 78 far 0 75 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (6.75, 4.38, 55.64 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 78 + HA ASN 78 OK 100 100 100 100 4.5-4.6 4.5=100 HE21 GLN 86 - HA ASN 78 far 0 96 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (8.16, 4.38, 55.64 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 79 + HA ASN 78 OK 100 100 100 100 3.5-3.6 3.6=100 HE3 TRP 42 - HA ASN 78 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (4.05, 2.84, 37.16 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HB2 ASN 78 OK 100 100 100 100 2.3-4.1 2358=100, 2359/1.8=92...(10) Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (8.45, 2.84, 37.16 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 78 + HB2 ASN 78 OK 100 100 100 100 2.2-3.6 4.1=97, 2486/1.8=75...(8) H ASP 82 - HB2 ASN 78 far 0 99 0 - 5.2-6.5 H THR 74 - HB2 ASN 78 far 0 91 0 - 6.4-8.4 H TRP 48 - HB2 ASN 78 far 0 59 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (4.38, 2.84, 37.16 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 78 + HB2 ASN 78 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASP 82 - HB2 ASN 78 far 0 65 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (2.84, 2.84, 37.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 78 + HB2 ASN 78 OK 100 100 - 100 Peak 2481 from cnoeabs.peaks (2.90, 2.84, 37.16 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 78 + HB2 ASN 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 82 - HB2 ASN 78 far 0 63 0 - 4.7-7.0 HB2 ASN 85 - HB2 ASN 78 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (7.57, 2.84, 37.16 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 78 + HB2 ASN 78 OK 100 100 100 100 2.5-2.8 3.5=100 H GLU 75 - HB2 ASN 78 far 0 75 0 - 4.5-6.5 Violated in 0 structures by 0.00 A. Peak 2483 from cnoeabs.peaks (6.75, 2.84, 37.16 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 78 + HB2 ASN 78 OK 100 100 100 100 3.6-3.7 3.5=100 HE21 GLN 86 - HB2 ASN 78 far 0 96 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (8.16, 2.84, 37.16 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: * H PHE 79 + HB2 ASN 78 OK 99 100 100 99 2.9-3.6 4.6=99 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (4.05, 2.90, 37.16 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 75 + HB3 ASN 78 OK 100 100 100 100 2.3-3.8 2359=100, 2358/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (8.45, 2.90, 37.16 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * H ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.2-3.5 4.1=99, 2478/1.8=77...(8) H ASP 82 - HB3 ASN 78 far 0 99 0 - 5.4-6.5 H ASP 82 - HB2 ASN 85 far 0 77 0 - 5.9-7.9 H THR 74 - HB3 ASN 78 far 0 91 0 - 6.4-8.1 H TRP 48 - HB3 ASN 78 far 0 59 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2487 from cnoeabs.peaks (4.38, 2.90, 37.16 ppm; 3.24 A): 2 out of 5 assignments used, quality = 1.00: * HA ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.6-3.0 3.0=100 HA ASN 85 + HB2 ASN 85 OK 65 65 100 100 2.4-3.0 3.0=100 HA ASP 82 - HB2 ASN 85 far 2 45 5 - 3.2-5.3 HA ASP 82 - HB3 ASN 78 far 0 65 0 - 6.7-8.7 HA ASN 78 - HB2 ASN 85 far 0 79 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (2.84, 2.90, 37.16 ppm; 2.85 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 78 + HB3 ASN 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 88 - HB2 ASN 85 far 0 45 0 - 7.3-9.7 HB2 ASN 78 - HB2 ASN 85 far 0 79 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2489 from cnoeabs.peaks (2.90, 2.90, 37.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 78 + HB3 ASN 78 OK 100 100 - 100 HB2 ASN 85 + HB2 ASN 85 OK 79 79 - 100 Peak 2490 from cnoeabs.peaks (7.57, 2.90, 37.16 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HD21 ASN 78 + HB3 ASN 78 OK 100 100 100 100 2.3-2.6 3.5=100 H GLN 86 + HB2 ASN 85 OK 29 79 40 92 2.6-4.2 7493=59, 7494/1.8=57...(5) H GLU 75 - HB3 ASN 78 far 0 75 0 - 4.6-6.3 HD22 ASN 87 - HB2 ASN 85 far 0 72 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (6.75, 2.90, 37.16 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 78 + HB3 ASN 78 OK 100 100 100 100 3.5-3.6 3.5=100 HE21 GLN 86 - HB2 ASN 85 far 0 71 0 - 6.3-8.5 HE21 GLN 86 - HB3 ASN 78 far 0 96 0 - 8.6-10.7 HE21 GLN 89 - HB2 ASN 85 far 0 77 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (8.16, 2.90, 37.16 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HB3 ASN 78 OK 100 100 100 100 2.6-3.6 7141=100, 2484/1.8=73...(6) Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (8.16, 4.74, 60.43 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HA PHE 79 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (4.74, 4.74, 60.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 79 + HA PHE 79 OK 100 100 - 100 Peak 2495 from cnoeabs.peaks (3.79, 4.74, 60.43 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 79 + HA PHE 79 OK 100 100 100 100 2.5-2.6 3.0=100 HA TRP 80 - HA PHE 79 far 0 94 0 - 4.8-4.9 HA LYS 84 - HA PHE 79 far 0 96 0 - 9.6-9.8 HA LYS 98 - HA PHE 79 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2496 from cnoeabs.peaks (3.67, 4.74, 60.43 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 79 + HA PHE 79 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 83 - HA PHE 79 far 0 92 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (7.68, 4.74, 60.43 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.98: * QD PHE 79 + HA PHE 79 OK 98 100 100 98 2.0-2.9 3.7=80, 7147/3.0=42...(10) H LYS 84 - HA PHE 79 far 0 85 0 - 6.8-7.0 HE3 TRP 16 - HA PHE 79 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (8.88, 4.74, 60.43 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + HA PHE 79 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2501 from cnoeabs.peaks (3.52, 3.79, 40.05 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HB2 PHE 79 OK 100 100 100 100 3.0-3.8 2397=100, 2398/1.8=94...(12) HA THR 74 - HB2 PHE 79 far 0 85 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (8.16, 3.79, 40.05 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HB2 PHE 79 OK 100 100 100 100 2.2-2.5 7145=100, 7146/1.8=89...(10) Violated in 0 structures by 0.00 A. Peak 2503 from cnoeabs.peaks (4.74, 3.79, 40.05 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 79 + HB2 PHE 79 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2504 from cnoeabs.peaks (3.79, 3.79, 40.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 79 + HB2 PHE 79 OK 100 100 - 100 Peak 2505 from cnoeabs.peaks (3.67, 3.79, 40.05 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 79 + HB2 PHE 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 83 - HB2 PHE 79 far 0 92 0 - 8.5-9.1 HA GLN 96 - HB2 PHE 79 far 0 79 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (7.68, 3.79, 40.05 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 79 + HB2 PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HE3 TRP 16 - HB2 PHE 79 far 0 100 0 - 8.2-9.3 H LYS 84 - HB2 PHE 79 far 0 85 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 2509 from cnoeabs.peaks (8.88, 3.79, 40.05 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + HB2 PHE 79 OK 100 100 100 100 3.5-3.8 4.7=96, 7159/1.8=93...(11) Violated in 0 structures by 0.00 A. Peak 2510 from cnoeabs.peaks (3.52, 3.67, 40.05 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 76 + HB3 PHE 79 OK 100 100 100 100 3.1-3.4 2398=100, 2397/1.8=93...(12) HA THR 74 - HB3 PHE 79 far 0 85 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (8.16, 3.67, 40.05 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 79 + HB3 PHE 79 OK 100 100 100 100 2.6-2.9 7146=100, 7145/1.8=93...(7) Violated in 0 structures by 0.00 A. Peak 2512 from cnoeabs.peaks (4.74, 3.67, 40.05 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + HB3 PHE 79 OK 100 100 100 100 3.0-3.0 3.0=100 HA TRP 16 - HB3 PHE 79 far 0 77 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (3.79, 3.67, 40.05 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 79 + HB3 PHE 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA TRP 80 - HB3 PHE 79 far 0 94 0 - 3.9-4.1 HA LYS 98 - HB3 PHE 79 far 0 90 0 - 8.3-9.1 HA ALA 73 - HB3 PHE 79 far 0 90 0 - 8.5-8.9 HB3 TRP 16 - HB3 PHE 79 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (3.67, 3.67, 40.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 79 + HB3 PHE 79 OK 100 100 - 100 Peak 2515 from cnoeabs.peaks (7.68, 3.67, 40.05 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 79 + HB3 PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HE3 TRP 16 - HB3 PHE 79 far 0 100 0 - 6.6-7.7 H LYS 84 - HB3 PHE 79 far 0 85 0 - 7.9-8.3 H GLU 94 - HB3 PHE 79 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (8.88, 3.67, 40.05 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H TRP 80 + HB3 PHE 79 OK 100 100 100 100 2.3-2.7 7159=100, 2509/1.8=79...(8) Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (8.88, 3.77, 62.23 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + HA TRP 80 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 15 - HA TRP 80 far 0 99 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (3.77, 3.77, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 80 + HA TRP 80 OK 100 100 - 100 Peak 2521 from cnoeabs.peaks (3.24, 3.77, 62.23 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HA TRP 80 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2522 from cnoeabs.peaks (3.47, 3.77, 62.23 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 80 + HA TRP 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 95 - HA TRP 80 far 0 100 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 2524 from cnoeabs.peaks (7.30, 3.77, 62.23 ppm; 4.74 A increased from 4.22 A): 1 out of 9 assignments used, quality = 1.00: * HE3 TRP 80 + HA TRP 80 OK 100 100 100 100 4.3-4.7 4.7=100 QE PHE 79 - HA TRP 80 far 0 100 0 - 5.2-6.1 QE PHE 104 - HA TRP 80 far 0 99 0 - 6.5-7.6 HE22 GLN 86 - HA TRP 80 far 0 81 0 - 6.7-7.2 QD PHE 99 - HA TRP 80 far 0 100 0 - 7.1-7.8 HH2 TRP 42 - HA TRP 80 far 0 87 0 - 7.7-8.9 HE22 GLN 81 - HA TRP 80 far 0 71 0 - 7.9-10.2 H ASN 20 - HA TRP 80 far 0 99 0 - 8.4-9.8 HZ3 TRP 42 - HA TRP 80 far 0 65 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (8.88, 3.24, 28.94 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + HB2 TRP 80 OK 100 100 100 100 2.5-2.6 3.6=100 H LEU 15 - HB2 TRP 80 far 0 99 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 2530 from cnoeabs.peaks (3.77, 3.24, 28.94 ppm; 5.80 A): 2 out of 4 assignments used, quality = 1.00: * HA TRP 80 + HB2 TRP 80 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 PHE 79 + HB2 TRP 80 OK 81 94 90 96 5.7-6.0 2509/3.6=77, ~10006=62...(4) HB3 TRP 16 - HB2 TRP 80 far 0 100 0 - 7.0-8.0 HA LYS 84 - HB2 TRP 80 far 0 70 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2531 from cnoeabs.peaks (3.24, 3.24, 28.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HB2 TRP 80 OK 100 100 - 100 Peak 2532 from cnoeabs.peaks (3.47, 3.24, 28.94 ppm; 5.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 80 + HB2 TRP 80 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 95 - HB2 TRP 80 far 0 100 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (7.30, 3.24, 28.94 ppm; 6.00 A): 2 out of 9 assignments used, quality = 1.00: * HE3 TRP 80 + HB2 TRP 80 OK 100 100 100 100 4.1-4.2 4.2=100 QE PHE 104 + HB2 TRP 80 OK 47 99 70 68 5.0-6.4 8885/11271=68 QE PHE 79 - HB2 TRP 80 far 0 100 0 - 6.3-7.3 QD PHE 99 - HB2 TRP 80 far 0 100 0 - 6.4-7.2 HH2 TRP 42 - HB2 TRP 80 far 0 87 0 - 7.1-8.5 H ASN 20 - HB2 TRP 80 far 0 99 0 - 7.6-9.0 HE22 GLN 81 - HB2 TRP 80 far 0 71 0 - 8.1-10.6 HZ3 TRP 42 - HB2 TRP 80 far 0 65 0 - 8.9-10.1 HE22 GLN 86 - HB2 TRP 80 far 0 81 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (3.40, 3.47, 28.94 ppm; 4.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 77 + HB3 TRP 80 OK 100 100 100 100 2.9-3.3 2428=100, 2427/1.8=76...(6) HB3 TRP 48 - HB3 TRP 80 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2539 from cnoeabs.peaks (8.88, 3.47, 28.94 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * H TRP 80 + HB3 TRP 80 OK 100 100 100 100 2.4-2.6 3.6=100 H LEU 15 - HB3 TRP 80 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (3.77, 3.47, 28.94 ppm; 4.92 A): 1 out of 4 assignments used, quality = 1.00: * HA TRP 80 + HB3 TRP 80 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 79 - HB3 TRP 80 far 0 94 0 - 5.9-6.4 HA LYS 84 - HB3 TRP 80 far 0 70 0 - 8.0-8.8 HB3 TRP 16 - HB3 TRP 80 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (3.24, 3.47, 28.94 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 80 + HB3 TRP 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2542 from cnoeabs.peaks (3.47, 3.47, 28.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 80 + HB3 TRP 80 OK 100 100 - 100 Peak 2544 from cnoeabs.peaks (7.30, 3.47, 28.94 ppm; 5.36 A): 1 out of 9 assignments used, quality = 1.00: * HE3 TRP 80 + HB3 TRP 80 OK 100 100 100 100 2.5-2.7 4.2=100 HH2 TRP 42 - HB3 TRP 80 far 4 87 5 - 5.3-6.7 QE PHE 104 - HB3 TRP 80 far 0 99 0 - 6.4-8.0 HE22 GLN 81 - HB3 TRP 80 far 0 71 0 - 6.4-9.2 HZ3 TRP 42 - HB3 TRP 80 far 0 65 0 - 7.2-8.4 QE PHE 79 - HB3 TRP 80 far 0 100 0 - 7.4-8.1 QD PHE 99 - HB3 TRP 80 far 0 100 0 - 7.7-8.4 H ASN 20 - HB3 TRP 80 far 0 99 0 - 7.9-8.9 HE22 GLN 86 - HB3 TRP 80 far 0 81 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (1.35, 1.35, 26.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 83 + HG LEU 83 OK 100 100 - 100 Peak 2549 from cnoeabs.peaks (0.56, 1.35, 26.27 ppm; 3.06 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 83 + HG LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 83 + HG LEU 83 OK 59 59 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2550 from cnoeabs.peaks (0.60, 1.35, 26.27 ppm; 3.00 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 83 + HG LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 83 + HG LEU 83 OK 59 59 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2551 from cnoeabs.peaks (1.35, 0.56, 22.31 ppm; 2.59 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 83 + QD2 LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 88 - QD2 LEU 83 far 0 77 0 - 2.8-3.7 HG3 LYS 84 - QD2 LEU 83 far 0 87 0 - 6.7-8.0 HD3 LYS 84 - QD2 LEU 83 far 0 92 0 - 6.7-8.5 QB ALA 93 - QD2 LEU 83 far 0 59 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (0.56, 0.56, 22.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 83 + QD2 LEU 83 OK 100 100 - 100 Peak 2553 from cnoeabs.peaks (0.60, 0.56, 22.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.59: QD2 LEU 83 + QD2 LEU 83 OK 59 59 - 100 Reference assignment not found: QD1 LEU 83 - QD2 LEU 83 Peak 2554 from cnoeabs.peaks (1.35, 0.60, 26.39 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 83 + QD1 LEU 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 88 - QD1 LEU 83 far 0 77 0 - 5.0-5.7 HD3 LYS 84 - QD1 LEU 83 far 0 92 0 - 5.2-7.9 HG3 LYS 84 - QD1 LEU 83 far 0 87 0 - 6.0-8.0 QB ALA 93 - QD1 LEU 83 far 0 59 0 - 7.1-8.3 HG LEU 17 - QD1 LEU 83 far 0 73 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (0.56, 0.60, 26.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.59: QD1 LEU 83 + QD1 LEU 83 OK 59 59 - 100 Reference assignment not found: QD2 LEU 83 - QD1 LEU 83 Peak 2556 from cnoeabs.peaks (0.60, 0.60, 26.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 83 + QD1 LEU 83 OK 100 100 - 100 Peak 2557 from cnoeabs.peaks (2.25, 2.25, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 72 72 - 100 HG2 GLN 86 + HG2 GLN 86 OK 28 28 - 100 Peak 2558 from cnoeabs.peaks (2.24, 2.25, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG3 GLN 89 - HG2 GLN 89 Peak 2559 from cnoeabs.peaks (2.25, 2.24, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG2 GLN 89 - HG3 GLN 89 Peak 2560 from cnoeabs.peaks (2.24, 2.24, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 HG2 GLN 89 + HG2 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 47 47 - 100 HG3 GLN 96 + HG3 GLN 96 OK 30 30 - 100 Peak 2561 from cnoeabs.peaks (0.78, 0.78, 16.92 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 73 73 - 100 Peak 2562 from cnoeabs.peaks (2.13, 0.78, 16.92 ppm; 4.00 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.0-2.3 3.2=100 HB3 GLU 94 + QG2 ILE 90 OK 96 96 100 99 3.2-3.9 3.0/10114=52...(23) HG2 GLU 94 + QG2 ILE 90 OK 69 99 70 100 3.3-4.3 10114=78, 10115/3.2=58...(27) HB3 GLU 54 - QG2 ILE 23 far 0 86 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2563 from cnoeabs.peaks (1.95, 0.78, 16.92 ppm; 3.18 A): 2 out of 13 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 100 99 2.7-3.2 3.2=99 HB ILE 90 + QG2 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 GLU 94 - QG2 ILE 90 far 4 84 5 - 3.2-4.1 HB3 GLN 89 - QG2 ILE 90 far 0 100 0 - 4.4-5.7 HB2 GLN 27 - QG2 ILE 28 far 0 90 0 - 6.0-6.0 HB2 LYS 31 - QG2 ILE 28 far 0 84 0 - 6.6-7.2 HB3 GLN 27 - QG2 ILE 28 far 0 86 0 - 7.0-7.0 HB2 GLN 72 - QG2 ILE 23 far 0 48 0 - 7.3-7.6 HB VAL 69 - QG2 ILE 23 far 0 78 0 - 7.6-7.9 HB3 LEU 70 - QG2 ILE 23 far 0 87 0 - 9.2-9.6 HB3 GLU 101 - QG2 ILE 23 far 0 86 0 - 9.8-10.2 HB2 GLU 54 - QG2 ILE 23 far 0 88 0 - 9.9-10.9 HG3 PRO 43 - QG2 ILE 23 far 0 65 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.89: QD1 ILE 28 + QG2 ILE 28 OK 84 88 100 95 1.9-1.9 786=43, 2.1/764=39...(22) * QD1 ILE 90 + QG2 ILE 90 OK 29 100 40 72 2.2-3.1 3.2=42, 2.1/3554=21...(11) QG2 VAL 21 - QG2 ILE 23 far 0 51 0 - 2.7-3.2 QD2 LEU 12 - QG2 ILE 23 far 0 57 0 - 3.5-3.9 QG2 VAL 21 - QG2 ILE 90 far 0 65 0 - 8.9-9.9 QD1 ILE 90 - QG2 ILE 23 far 0 88 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2565 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 2 out of 12 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.0-2.3 3.2=100 QG2 ILE 90 + HB3 GLU 94 OK 94 95 100 100 3.2-3.9 10114/3.0=59...(23) QD1 ILE 67 - HB2 GLU 63 far 0 50 0 - 5.5-5.8 QD2 LEU 36 - HB3 GLU 54 far 0 98 0 - 5.7-6.4 HB3 LEU 55 - HB3 GLU 54 far 0 96 0 - 5.9-6.2 HG2 LYS 52 - HB3 GLU 54 far 0 96 0 - 6.3-7.1 QD1 ILE 23 - HB3 GLU 54 far 0 80 0 - 6.3-7.2 QG2 VAL 69 - HB3 GLU 54 far 0 99 0 - 6.5-7.2 QG2 VAL 69 - HB2 GLU 63 far 0 60 0 - 8.7-8.9 HB3 LEU 55 - HB2 GLU 63 far 0 56 0 - 9.0-9.5 QG2 ILE 23 - HB3 GLU 54 far 0 87 0 - 9.2-9.8 QD1 ILE 67 - HB3 GLU 54 far 0 89 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2566 from cnoeabs.peaks (2.13, 2.13, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + HG12 ILE 90 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 88 88 - 100 HB2 GLU 63 + HB2 GLU 63 OK 30 30 - 100 Peak 2567 from cnoeabs.peaks (1.95, 2.13, 29.27 ppm; 2.48 A): 5 out of 13 assignments used, quality = 1.00: * HG13 ILE 90 + HG12 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HB3 GLU 63 + HB2 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HB ILE 90 + HB3 GLU 94 OK 31 63 70 69 2.0-2.9 ~10114=10, 3.2/2568=10...(23) HB ILE 90 - HG12 ILE 90 far 0 71 0 - 2.7-3.0 HG13 ILE 90 - HB3 GLU 94 far 0 95 0 - 3.2-4.7 HB2 GLU 94 - HG12 ILE 90 far 0 84 0 - 4.5-5.8 HB3 GLN 89 - HG12 ILE 90 far 0 100 0 - 6.1-7.5 HB VAL 69 - HB3 GLU 54 far 0 92 0 - 8.6-9.3 HB3 GLN 89 - HB3 GLU 94 far 0 95 0 - 9.0-10.2 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.4-10.4 HB3 GLN 27 - HB3 GLU 54 far 0 84 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (0.66, 2.13, 29.27 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB3 GLU 94 OK 94 95 100 99 2.0-2.2 10115/3.0=59...(18) QG2 VAL 21 - HG12 ILE 90 far 0 65 0 - 8.5-9.9 QG2 VAL 21 - HB3 GLU 94 far 0 57 0 - 9.8-10.8 QD2 LEU 12 - HB3 GLU 54 far 0 69 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2569 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 2 out of 18 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.7-3.2 3.2=100 QG2 ILE 90 + HB2 GLU 94 OK 81 82 100 99 3.2-4.1 10114/3.0=53...(19) QD2 LEU 36 - HB2 GLU 54 far 0 99 0 - 4.8-5.3 HB3 LEU 55 - HB2 GLU 54 far 0 97 0 - 5.4-6.0 QD1 ILE 67 - HB3 GLU 63 far 0 87 0 - 5.7-5.9 QG2 VAL 69 - HB2 GLU 54 far 0 100 0 - 6.5-7.6 QG2 VAL 69 - HB2 GLN 72 far 0 61 0 - 6.9-7.1 QD1 ILE 23 - HB2 GLU 54 far 0 81 0 - 7.1-8.4 QG2 ILE 23 - HB2 GLN 72 far 0 49 0 - 7.3-7.6 QD1 ILE 23 - HB2 GLN 72 far 0 44 0 - 7.9-8.1 HG2 LYS 52 - HB2 GLU 54 far 0 97 0 - 7.9-8.4 QG2 VAL 69 - HB3 GLU 63 far 0 97 0 - 8.5-8.7 QD1 ILE 11 - HB3 GLU 101 far 0 94 0 - 8.6-9.5 QG2 VAL 69 - HB3 GLU 101 far 0 99 0 - 8.8-9.2 QD1 ILE 11 - HB2 GLN 72 far 0 55 0 - 9.7-10.1 HB3 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.7-10.1 QG2 ILE 23 - HB3 GLU 101 far 0 87 0 - 9.8-10.2 QG2 ILE 23 - HB2 GLU 54 far 0 89 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (2.13, 1.95, 29.27 ppm; 2.40 A): 5 out of 10 assignments used, quality = 1.00: * HG12 ILE 90 + HG13 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HB2 GLU 63 + HB3 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HG2 GLU 63 + HB3 GLU 63 OK 40 56 75 95 2.4-2.6 3.0=52, ~1988=26...(17) HG2 GLU 94 - HB2 GLU 94 far 0 78 0 - 3.0-3.0 HG3 GLU 63 - HB3 GLU 63 far 0 58 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 96 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 82 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 99 0 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 2571 from cnoeabs.peaks (1.95, 1.95, 29.27 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 98 98 - 100 HB3 GLU 63 + HB3 GLU 63 OK 94 94 - 100 HB2 GLU 94 + HB2 GLU 94 OK 62 62 - 100 HB2 GLN 72 + HB2 GLN 72 OK 31 31 - 100 Peak 2572 from cnoeabs.peaks (0.66, 1.95, 29.27 ppm; 4.47 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 82 82 100 100 2.1-3.5 10115/3.0=73...(21) QD2 LEU 12 + HB2 GLN 72 OK 37 37 100 100 2.9-3.1 8076/3.0=59, 8075=58...(19) QD2 LEU 12 - HB3 GLU 101 far 0 69 0 - 5.1-5.4 QG2 VAL 21 - HG13 ILE 90 far 0 65 0 - 8.0-9.2 QD1 ILE 28 - HB3 GLU 101 far 0 87 0 - 8.9-9.6 QG2 VAL 21 - HB2 GLN 72 far 0 33 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (0.78, 0.66, 13.00 ppm; 2.54 A): 3 out of 7 assignments used, quality = 0.94: QG2 ILE 28 + QD1 ILE 28 OK 63 64 100 99 1.9-1.9 3555=74, 764/2.1=44...(22) * QG2 ILE 90 + QD1 ILE 90 OK 62 100 80 78 2.2-3.1 3.2=50, 2563/2.1=23...(10) QD1 ILE 11 + QD1 ILE 28 OK 54 58 100 93 1.9-2.1 2.1/8763=33, 2.1/8764=33...(14) QD2 LEU 36 - QD1 ILE 28 far 0 62 0 - 6.9-7.1 QG1 VAL 29 - QD1 ILE 28 far 0 44 0 - 7.1-7.1 QG2 VAL 69 - QD1 ILE 28 far 0 64 0 - 8.0-8.2 QG2 ILE 23 - QD1 ILE 90 far 0 90 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2574 from cnoeabs.peaks (2.13, 0.66, 13.00 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 94 + QD1 ILE 90 OK 98 99 100 100 3.5-3.9 10115=98, 1.8/10118=53...(22) HB3 GLU 94 + QD1 ILE 90 OK 96 96 100 99 2.0-2.2 3.0/10115=60, 3562=48...(18) Violated in 0 structures by 0.00 A. Peak 2575 from cnoeabs.peaks (1.95, 0.66, 13.00 ppm; 3.72 A): 3 out of 9 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QD1 ILE 90 OK 83 84 100 99 2.1-3.5 3.0/10115=53...(21) HB ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.0-2.3 3.2=100 HB2 GLN 27 - QD1 ILE 28 far 0 53 0 - 6.5-6.5 HB3 GLN 89 - QD1 ILE 90 far 0 100 0 - 6.9-7.6 HB3 GLN 27 - QD1 ILE 28 far 0 49 0 - 7.2-7.2 HB VAL 69 - QD1 ILE 28 far 0 56 0 - 8.6-8.9 HB3 GLU 101 - QD1 ILE 28 far 0 63 0 - 8.9-9.6 HB2 LYS 31 - QD1 ILE 28 far 0 48 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2576 from cnoeabs.peaks (0.66, 0.66, 13.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 90 + QD1 ILE 90 OK 100 100 - 100 QD1 ILE 28 + QD1 ILE 28 OK 52 52 - 100 Peak 2577 from cnoeabs.peaks (8.27, 4.01, 54.67 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + HA ALA 93 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (4.01, 4.01, 54.67 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 93 + HA ALA 93 OK 100 100 - 100 HA ALA 64 + HA ALA 64 OK 44 44 - 100 Peak 2579 from cnoeabs.peaks (1.31, 4.01, 54.67 ppm; 2.73 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 93 + HA ALA 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 66 - HA ALA 64 far 0 43 0 - 5.7-6.3 HB3 LYS 98 - HA ALA 93 far 0 100 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2580 from cnoeabs.peaks (7.65, 4.01, 54.67 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 94 + HA ALA 93 OK 100 100 100 100 3.5-3.6 3.6=100 HE22 GLN 96 - HA ALA 93 far 0 100 0 - 6.1-7.1 H VAL 69 - HA ALA 64 far 0 27 0 - 6.2-6.3 HE3 TRP 16 - HA ALA 93 far 0 70 0 - 8.0-9.9 HD21 ASN 108 - HA ALA 93 far 0 100 0 - 9.5-19.8 Violated in 0 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (7.97, 4.01, 54.67 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HA ALA 93 OK 100 100 100 100 3.3-3.7 7200=100, 7208/2583=74...(6) HD22 ASN 68 - HA ALA 64 far 0 39 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (1.72, 4.01, 54.67 ppm; 4.74 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.95: * HB2 GLN 96 + HA ALA 93 OK 95 100 95 100 3.5-5.0 1.8/2583=97, 2640=81...(7) HB3 ARG 66 - HA ALA 64 far 0 51 0 - 6.5-6.7 Violated in 3 structures by 0.02 A. Peak 2583 from cnoeabs.peaks (1.87, 4.01, 54.67 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.96: * HB3 GLN 96 + HA ALA 93 OK 96 100 100 96 2.4-3.4 2650=59, 1.8/2582=48...(6) Violated in 0 structures by 0.00 A. Peak 2584 from cnoeabs.peaks (8.27, 1.31, 17.65 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 93 + QB ALA 93 OK 100 100 100 100 2.0-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (4.01, 1.31, 17.65 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + QB ALA 93 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 106 - QB ALA 93 far 0 100 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (1.31, 1.31, 17.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 93 + QB ALA 93 OK 100 100 - 100 Peak 2587 from cnoeabs.peaks (7.65, 1.31, 17.65 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 94 + QB ALA 93 OK 100 100 100 100 2.2-2.6 7179=100, 3.0/10095=42...(8) HE22 GLN 96 - QB ALA 93 far 0 100 0 - 7.1-7.9 HE3 TRP 16 - QB ALA 93 far 0 70 0 - 8.1-9.6 HD21 ASN 108 - QB ALA 93 far 0 100 0 - 8.3-17.1 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (7.65, 3.87, 58.54 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + HA GLU 94 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 96 - HA GLU 94 far 0 100 0 - 8.3-9.2 HE3 TRP 16 - HA GLU 94 far 0 70 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2589 from cnoeabs.peaks (3.87, 3.87, 58.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + HA GLU 94 OK 100 100 - 100 Peak 2590 from cnoeabs.peaks (1.98, 3.87, 58.54 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 94 + HA GLU 94 OK 100 100 100 100 2.4-2.6 3.0=100 HB ILE 90 - HA GLU 94 far 0 100 0 - 4.8-5.6 HG13 ILE 90 - HA GLU 94 far 0 84 0 - 6.1-7.7 HG3 PRO 100 - HA GLU 94 far 0 94 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (2.15, 3.87, 58.54 ppm; 3.14 A increased from 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 94 - HA GLU 94 far 5 100 5 - 3.2-3.3 HG12 ILE 90 - HA GLU 94 far 0 96 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (2.15, 3.87, 58.54 ppm; 3.14 A increased from 2.96 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 94 + HA GLU 94 OK 100 100 100 100 3.0-3.0 3.0=100 ! HG2 GLU 94 - HA GLU 94 far 5 100 5 - 3.2-3.3 HG12 ILE 90 - HA GLU 94 far 0 99 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (2.25, 3.87, 58.54 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 94 + HA GLU 94 OK 100 100 100 100 2.2-2.7 2617=100, 1.8/2610=77...(14) HG2 GLN 96 - HA GLU 94 far 0 98 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (7.54, 3.87, 58.54 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + HA GLU 94 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (7.65, 1.98, 29.16 ppm; 3.68 A increased from 3.27 A): 2 out of 12 assignments used, quality = 1.00: * H GLU 94 + HB2 GLU 94 OK 100 100 100 100 3.6-3.6 7181=99, 7184/3.0=61...(9) H GLU 54 + HB2 GLU 54 OK 81 81 100 100 3.4-3.5 6686/1.8=90, 6685=87...(11) H GLU 94 - HG13 ILE 90 far 0 82 0 - 4.8-6.5 HE3 TRP 16 - HG13 ILE 90 far 0 50 0 - 6.9-8.5 H VAL 69 - HB2 GLN 72 far 0 57 0 - 7.1-7.4 H LYS 84 - HG13 ILE 90 far 0 77 0 - 7.2-9.9 HE22 GLN 96 - HB3 GLU 101 far 0 64 0 - 7.8-9.3 H VAL 69 - HB3 GLU 101 far 0 34 0 - 8.8-9.4 HE22 GLN 96 - HB2 GLN 72 far 0 96 0 - 8.9-10.9 HE3 TRP 16 - HB2 GLU 94 far 0 70 0 - 9.2-10.5 H VAL 69 - HB3 GLU 63 far 0 29 0 - 9.5-9.7 HE22 GLN 96 - HB2 GLU 94 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (3.87, 1.98, 29.16 ppm; 3.40 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 94 + HB2 GLU 94 OK 100 100 100 100 2.4-2.6 3.0=100 HA VAL 69 - HB2 GLN 72 far 0 93 0 - 4.7-5.0 HA GLU 94 - HG13 ILE 90 far 0 82 0 - 6.1-7.7 HA VAL 69 - HB3 GLU 101 far 0 61 0 - 6.8-7.2 HB3 SER 4 - HB3 GLU 63 far 0 55 0 - 7.2-22.8 HA ILE 61 - HB3 GLU 63 far 0 42 0 - 8.6-8.7 HA GLN 81 - HG13 ILE 90 far 0 77 0 - 9.3-11.3 HA ILE 61 - HB2 GLU 54 far 0 65 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2597 from cnoeabs.peaks (1.98, 1.98, 29.16 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HB2 GLU 94 + HB2 GLU 94 OK 100 100 - 100 HB2 GLN 72 + HB2 GLN 72 OK 93 93 - 100 HB2 GLU 54 + HB2 GLU 54 OK 67 67 - 100 HG13 ILE 90 + HG13 ILE 90 OK 62 62 - 100 HB3 GLU 101 + HB3 GLU 101 OK 39 39 - 100 HB3 GLU 63 + HB3 GLU 63 OK 29 29 - 100 Peak 2598 from cnoeabs.peaks (2.15, 1.98, 29.16 ppm; 2.47 A): 4 out of 11 assignments used, quality = 1.00: * HB3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 82 82 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 75 75 100 100 1.8-1.8 1.8=100 HG2 GLU 63 + HB3 GLU 63 OK 42 44 100 96 2.4-2.6 3.0=56, ~1988=28...(16) HG2 GLU 94 - HB2 GLU 94 far 0 100 0 - 3.0-3.0 HG3 GLU 63 - HB3 GLU 63 far 0 45 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 82 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 96 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 81 0 - 4.8-5.9 HB VAL 102 - HB3 GLU 101 far 0 31 0 - 5.2-5.4 HB VAL 102 - HB2 GLN 72 far 0 54 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (2.15, 1.98, 29.16 ppm; 2.47 A): 4 out of 9 assignments used, quality = 1.00: HB3 GLU 94 + HB2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 83 83 100 100 1.8-1.8 1.8=100 HG12 ILE 90 + HG13 ILE 90 OK 78 78 100 100 1.8-1.8 1.8=100 HG2 GLU 63 + HB3 GLU 63 OK 38 40 100 96 2.4-2.6 3.0=56, ~1988=28...(16) ! HG2 GLU 94 - HB2 GLU 94 far 0 100 0 - 3.0-3.0 HG3 GLU 63 - HB3 GLU 63 far 0 41 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 81 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 99 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 82 0 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (2.25, 1.98, 29.16 ppm; 2.51 A): 3 out of 20 assignments used, quality = 0.95: HB3 GLN 72 + HB2 GLN 72 OK 79 79 100 100 1.8-1.8 1.8=100 * HG3 GLU 94 + HB2 GLU 94 OK 59 100 70 85 2.5-2.7 3.0=58, 2617/3.0=30...(8) HG3 GLU 101 + HB3 GLU 101 OK 41 43 100 96 2.3-2.4 3.0=58, ~2848=29...(14) HG2 GLU 101 - HB3 GLU 101 far 0 44 0 - 3.0-3.0 HG3 GLU 54 - HB2 GLU 54 far 0 81 0 - 3.0-3.0 HB3 GLN 72 - HB3 GLU 101 far 0 49 0 - 3.8-4.1 HB2 GLU 75 - HB2 GLN 72 far 0 89 0 - 4.6-4.9 HG3 GLU 101 - HB2 GLN 72 far 0 70 0 - 5.5-5.9 HG3 GLU 94 - HG13 ILE 90 far 0 82 0 - 5.9-7.1 HB3 GLU 75 - HB2 GLN 72 far 0 88 0 - 6.2-6.5 HG2 GLN 89 - HG13 ILE 90 far 0 80 0 - 6.3-8.0 HG2 GLU 101 - HB2 GLN 72 far 0 72 0 - 6.5-6.9 HG3 GLN 89 - HG13 ILE 90 far 0 73 0 - 6.5-8.7 HB2 GLU 75 - HB3 GLU 101 far 0 57 0 - 6.8-7.5 HB3 GLU 75 - HB3 GLU 101 far 0 56 0 - 7.9-8.7 HB2 GLN 86 - HG13 ILE 90 far 0 77 0 - 8.2-9.9 HG2 GLN 96 - HB2 GLU 94 far 0 98 0 - 8.4-9.2 HG2 GLN 96 - HB3 GLU 101 far 0 61 0 - 8.6-10.8 HG2 GLN 96 - HG13 ILE 90 far 0 77 0 - 9.1-12.2 HG3 GLN 89 - HB2 GLU 94 far 0 95 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (7.54, 1.98, 29.16 ppm; 4.13 A): 1 out of 7 assignments used, quality = 1.00: * H ALA 95 + HB2 GLU 94 OK 100 100 100 100 3.2-3.9 4.2=94, 7193/1.8=78...(7) H ALA 95 - HG13 ILE 90 far 0 82 0 - 4.4-6.2 H GLU 75 - HB2 GLN 72 far 0 96 0 - 5.2-5.4 H LEU 83 - HG13 ILE 90 far 0 77 0 - 6.1-8.3 H GLU 75 - HB3 GLU 101 far 0 64 0 - 8.3-8.8 H GLN 86 - HG13 ILE 90 far 0 66 0 - 8.5-11.1 H LEU 83 - HB2 GLU 94 far 0 98 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (7.65, 2.15, 29.16 ppm; 3.05 A): 2 out of 7 assignments used, quality = 1.00: * H GLU 94 + HB3 GLU 94 OK 97 100 100 97 2.4-2.7 7181/1.8=50, 7182=49...(11) H GLU 54 + HB3 GLU 54 OK 94 94 100 100 2.1-2.2 6686=99, 6685/1.8=53...(11) H GLU 94 - HG12 ILE 90 far 0 95 0 - 6.2-6.9 H LYS 84 - HG12 ILE 90 far 0 91 0 - 7.0-8.7 HE3 TRP 16 - HG12 ILE 90 far 0 61 0 - 7.3-9.7 HE3 TRP 16 - HB3 GLU 94 far 0 70 0 - 8.0-9.2 HE22 GLN 96 - HB3 GLU 94 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2603 from cnoeabs.peaks (3.87, 2.15, 29.16 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 94 + HB3 GLU 94 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 94 - HG12 ILE 90 far 0 95 0 - 6.7-7.8 HA GLN 81 - HG12 ILE 90 far 0 91 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2604 from cnoeabs.peaks (1.98, 2.15, 29.16 ppm; 2.60 A): 4 out of 12 assignments used, quality = 1.00: * HB2 GLU 94 + HB3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 82 82 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 75 75 100 100 1.8-1.8 1.8=100 HB ILE 90 + HB3 GLU 94 OK 60 100 80 75 2.0-2.9 ~10114=11, ~10117=10...(23) HB ILE 90 - HG12 ILE 90 far 5 93 5 - 2.7-3.0 HG13 ILE 90 - HB3 GLU 94 far 0 84 0 - 3.2-4.7 HB2 GLU 94 - HG12 ILE 90 far 0 95 0 - 4.5-5.8 HB3 GLN 89 - HG12 ILE 90 far 0 75 0 - 6.1-7.5 HB VAL 69 - HB3 GLU 54 far 0 95 0 - 8.6-9.3 HB3 GLN 89 - HB3 GLU 94 far 0 84 0 - 9.0-10.2 HB3 LEU 70 - HB3 GLU 54 far 0 69 0 - 9.4-10.4 HB3 GLN 27 - HB3 GLU 54 far 0 96 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (2.15, 2.15, 29.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 95 95 - 100 HG12 ILE 90 + HG12 ILE 90 OK 88 88 - 100 Peak 2606 from cnoeabs.peaks (2.15, 2.15, 29.16 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 GLU 94 + HB3 GLU 94 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 96 96 - 100 HG12 ILE 90 + HG12 ILE 90 OK 91 91 - 100 Reference assignment not found: HG2 GLU 94 - HB3 GLU 94 Peak 2607 from cnoeabs.peaks (2.25, 2.15, 29.16 ppm; 2.75 A): 1 out of 11 assignments used, quality = 0.95: HG3 GLU 54 + HB3 GLU 54 OK 95 95 100 100 2.4-2.5 1649=94, 1.8/1642=61...(15) ! HG3 GLU 94 - HB3 GLU 94 far 0 100 0 - 3.0-3.0 HG3 GLU 94 - HG12 ILE 90 far 0 95 0 - 6.4-7.1 HG3 GLN 89 - HG12 ILE 90 far 0 87 0 - 6.7-9.1 HG2 GLN 89 - HG12 ILE 90 far 0 93 0 - 6.7-8.3 HB2 GLN 86 - HG12 ILE 90 far 0 91 0 - 6.8-8.6 HG2 GLN 96 - HB3 GLU 94 far 0 98 0 - 7.8-9.0 HG3 GLN 89 - HB3 GLU 94 far 0 95 0 - 8.7-11.7 HG2 GLN 86 - HG12 ILE 90 far 0 65 0 - 8.7-10.4 HB3 GLN 49 - HB3 GLU 54 far 0 96 0 - 9.3-9.9 HG2 GLN 89 - HB3 GLU 94 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (7.54, 2.15, 29.16 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: * H ALA 95 + HB3 GLU 94 OK 100 100 100 100 2.4-2.9 7193=100, 2601/1.8=76...(8) H ALA 95 - HG12 ILE 90 far 0 95 0 - 5.0-6.5 H LEU 83 - HG12 ILE 90 far 0 90 0 - 5.6-7.0 H GLN 86 - HG12 ILE 90 far 0 79 0 - 7.7-9.5 H GLN 49 - HB3 GLU 54 far 0 65 0 - 8.3-9.0 H LEU 83 - HB3 GLU 94 far 0 98 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2609 from cnoeabs.peaks (7.65, 2.15, 36.98 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 94 + HG2 GLU 94 OK 100 100 100 100 2.0-2.6 7184/1.8=76, 3.0/2610=58...(11) HE3 TRP 16 - HG2 GLU 94 far 0 70 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (3.87, 2.15, 36.98 ppm; 3.29 A increased from 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 94 + HG2 GLU 94 OK 100 100 100 100 3.2-3.3 2617/1.8=74, 3.7=72...(20) Violated in 0 structures by 0.00 A. Peak 2611 from cnoeabs.peaks (1.98, 2.15, 36.98 ppm; 3.01 A increased from 2.84 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 94 + HG2 GLU 94 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 90 + HG2 GLU 94 OK 42 100 45 93 2.8-3.3 2.1/10114=34...(26) HG13 ILE 90 - HG2 GLU 94 far 0 84 0 - 4.8-5.9 HB3 GLN 89 - HG2 GLU 94 far 0 84 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (2.15, 2.15, 36.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 Reference assignment not found: HB3 GLU 94 - HG2 GLU 94 Peak 2613 from cnoeabs.peaks (2.15, 2.15, 36.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 94 + HG2 GLU 94 OK 100 100 - 100 Peak 2614 from cnoeabs.peaks (2.25, 2.15, 36.98 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 94 + HG2 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 96 - HG2 GLU 94 far 0 98 0 - 8.5-9.9 HG3 GLN 89 - HG2 GLU 94 far 0 95 0 - 8.5-12.1 HG2 GLN 89 - HG2 GLU 94 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (7.54, 2.15, 36.98 ppm; 4.63 A increased from 4.36 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + HG2 GLU 94 OK 100 100 100 100 3.9-4.6 7185/2609=79...(8) Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (7.65, 2.25, 36.98 ppm; 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 94 + HG3 GLU 94 OK 100 100 100 100 2.9-3.4 7184=100, 2609/1.8=76...(9) HE22 GLN 96 - HG3 GLU 101 far 0 49 0 - 8.2-10.0 HE22 GLN 96 - HG2 GLU 101 far 0 50 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2617 from cnoeabs.peaks (3.87, 2.25, 36.98 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 94 + HG3 GLU 94 OK 99 100 100 99 2.2-2.7 2593=77, 2610/1.8=66...(14) HA VAL 69 - HG3 GLU 101 far 0 47 0 - 8.9-9.1 HA VAL 69 - HG2 GLU 101 far 0 48 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 2618 from cnoeabs.peaks (1.98, 2.25, 36.98 ppm; 2.89 A): 2 out of 14 assignments used, quality = 0.98: * HB2 GLU 94 + HG3 GLU 94 OK 98 100 100 98 2.5-2.7 3.0=89, 3.0/2617=41...(10) HB3 GLU 101 + HG3 GLU 101 OK 29 29 100 100 2.3-2.4 3.0=89, ~2848=40...(15) HG2 PRO 100 - HG3 GLU 101 poor 16 42 95 39 2.5-3.1 7258/7266=39 HB3 GLU 101 - HG2 GLU 101 poor 12 30 40 - 3.0-3.0 HG2 PRO 100 - HG2 GLU 101 far 2 44 5 - 2.9-3.2 HB3 PRO 100 - HG2 GLU 101 far 0 46 0 - 3.6-4.2 HB ILE 90 - HG3 GLU 94 far 0 100 0 - 4.0-4.5 HB3 PRO 100 - HG3 GLU 101 far 0 44 0 - 4.1-4.8 HG3 PRO 100 - HG3 GLU 101 far 0 42 0 - 4.2-4.7 HG3 PRO 100 - HG2 GLU 101 far 0 44 0 - 4.6-4.9 HB2 GLN 72 - HG3 GLU 101 far 0 46 0 - 5.5-5.9 HG13 ILE 90 - HG3 GLU 94 far 0 84 0 - 5.9-7.1 HB2 GLN 72 - HG2 GLU 101 far 0 47 0 - 6.5-6.9 HB3 GLN 89 - HG3 GLU 94 far 0 84 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (2.15, 2.25, 36.98 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 ! HB3 GLU 94 - HG3 GLU 94 far 0 100 0 - 3.0-3.0 HG12 ILE 90 - HG3 GLU 94 far 0 96 0 - 6.4-7.1 HB VAL 102 - HG3 GLU 101 far 0 23 0 - 6.5-6.8 HB VAL 102 - HG2 GLU 101 far 0 24 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (2.15, 2.25, 36.98 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 94 + HG3 GLU 94 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 94 - HG3 GLU 94 far 0 100 0 - 3.0-3.0 HG12 ILE 90 - HG3 GLU 94 far 0 99 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2621 from cnoeabs.peaks (2.25, 2.25, 36.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 94 + HG3 GLU 94 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 34 34 - 100 HG3 GLU 101 + HG3 GLU 101 OK 32 32 - 100 Peak 2622 from cnoeabs.peaks (7.54, 2.25, 36.98 ppm; 5.08 A increased from 4.78 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 95 + HG3 GLU 94 OK 100 100 100 100 4.8-5.0 7185/7184=89...(8) H GLU 75 - HG3 GLU 101 far 0 49 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (7.54, 3.47, 55.19 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 95 + HA ALA 95 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 83 - HA ALA 95 far 0 98 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (3.47, 3.47, 55.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 2625 from cnoeabs.peaks (-0.02, 3.47, 55.19 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 21 - HA ALA 95 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (7.97, 3.47, 55.19 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HA ALA 95 OK 100 100 100 100 3.5-3.5 3.6=100 H VAL 76 - HA ALA 95 far 0 84 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (7.54, -0.02, 15.59 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 95 + QB ALA 95 OK 100 100 100 100 2.0-2.2 2.9=100 H LEU 83 - QB ALA 95 far 0 98 0 - 6.9-9.0 H GLU 75 - QB ALA 95 far 0 100 0 - 9.3-10.2 HZ2 TRP 42 - QB ALA 95 far 0 81 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (3.47, -0.02, 15.59 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 TRP 80 - QB ALA 95 far 0 100 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (-0.02, -0.02, 15.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 2630 from cnoeabs.peaks (7.97, -0.02, 15.59 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + QB ALA 95 OK 100 100 100 100 2.7-2.9 3.7=100 H VAL 76 - QB ALA 95 far 0 84 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (7.97, 3.70, 57.28 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HA GLN 96 OK 100 100 100 100 2.8-2.9 3.0=100 H VAL 76 - HA GLN 96 far 0 84 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (3.70, 3.70, 57.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 96 + HA GLN 96 OK 100 100 - 100 HA LEU 55 + HA LEU 55 OK 84 84 - 100 Peak 2633 from cnoeabs.peaks (1.72, 3.70, 57.28 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 96 + HA GLN 96 OK 100 100 100 100 2.3-2.9 3.0=100 HG LEU 55 + HA LEU 55 OK 77 77 100 100 3.2-3.3 2.1/1696=90, 4.3=82...(17) HB3 ARG 66 - HA LEU 55 far 0 86 0 - 5.3-5.6 HB3 LEU 36 - HA LEU 55 far 0 73 0 - 6.7-7.1 HB VAL 25 - HA LEU 55 far 0 81 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2634 from cnoeabs.peaks (1.87, 3.70, 57.28 ppm; 5.30 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 96 + HA GLN 96 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 56 - HA LEU 55 far 0 48 0 - 5.6-5.7 HG3 GLU 56 - HA LEU 55 far 0 73 0 - 5.8-6.7 HB VAL 103 - HA GLN 96 far 0 100 0 - 8.5-9.3 HB VAL 76 - HA GLN 96 far 0 82 0 - 8.7-10.4 HB3 LEU 12 - HA GLN 96 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (2.27, 3.70, 57.28 ppm; 4.86 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 96 + HA GLN 96 OK 100 100 100 100 2.1-2.7 4.2=100 HG3 GLU 54 - HA LEU 55 far 0 88 0 - 6.5-6.6 HG3 GLU 101 - HA GLN 96 far 0 94 0 - 8.4-9.5 HG3 GLU 94 - HA GLN 96 far 0 98 0 - 8.4-8.9 HG2 GLU 101 - HA GLN 96 far 0 95 0 - 9.0-9.9 HB2 GLU 75 - HA GLN 96 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (7.43, 3.70, 57.28 ppm; 5.47 A): 1 out of 4 assignments used, quality = 1.00: * H GLY 97 + HA GLN 96 OK 100 100 100 100 3.5-3.6 3.6=100 HZ3 TRP 16 - HA GLN 96 far 0 96 0 - 6.3-8.2 HZ2 TRP 60 - HA LEU 55 far 0 52 0 - 6.7-6.9 H VAL 25 - HA LEU 55 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (4.01, 1.72, 28.40 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 93 + HB2 GLN 96 OK 100 100 100 100 3.5-5.0 2582=100, 2583/1.8=99...(7) HA2 GLY 106 - HB2 GLN 96 far 0 100 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (7.97, 1.72, 28.40 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + HB2 GLN 96 OK 100 100 100 100 3.0-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (3.70, 1.72, 28.40 ppm; 5.21 A): 2 out of 3 assignments used, quality = 1.00: * HA GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.3-2.9 3.0=100 HA2 GLY 97 + HB2 GLN 96 OK 43 77 90 62 3.8-5.6 ~7232=30, ~2677=27, 2652/1.8=25 HB3 PHE 79 - HB2 GLN 96 far 0 79 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (1.72, 1.72, 28.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 96 + HB2 GLN 96 OK 100 100 - 100 Peak 2644 from cnoeabs.peaks (1.87, 1.72, 28.40 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 96 + HB2 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 103 - HB2 GLN 96 far 0 100 0 - 8.3-11.1 HB VAL 76 - HB2 GLN 96 far 0 82 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2645 from cnoeabs.peaks (2.27, 1.72, 28.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 94 - HB2 GLN 96 far 0 98 0 - 8.0-8.9 HG3 GLU 101 - HB2 GLN 96 far 0 94 0 - 9.5-10.9 HG2 GLU 101 - HB2 GLN 96 far 0 95 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (2.20, 1.72, 28.40 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HB2 GLN 96 OK 100 100 100 100 2.6-2.9 3.0=100 HB VAL 102 - HB2 GLN 96 far 0 99 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (4.01, 1.87, 28.40 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 93 + HB3 GLN 96 OK 100 100 100 100 2.4-3.4 2583=100, 2582/1.8=71...(6) HA GLU 54 - HB2 GLU 56 far 0 24 0 - 5.1-5.6 HA2 GLY 106 - HB3 GLN 96 far 0 100 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (7.97, 1.87, 28.40 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.1-2.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (3.70, 1.87, 28.40 ppm; 4.91 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.8-3.0 3.0=100 HA2 GLY 97 + HB3 GLN 96 OK 41 77 95 56 4.6-5.1 ~7232=26, ~2677=23, 2642/1.8=22 HA LEU 55 - HB2 GLU 56 far 0 33 0 - 5.6-5.7 HA GLN 50 - HB2 GLU 56 far 0 36 0 - 7.7-8.0 HA GLU 63 - HB2 GLU 56 far 0 28 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.72, 1.87, 28.40 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 96 + HB3 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 55 - HB2 GLU 56 far 0 29 0 - 6.2-6.5 HB3 ARG 66 - HB2 GLU 56 far 0 34 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.87, 1.87, 28.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 96 + HB3 GLN 96 OK 100 100 - 100 Peak 2655 from cnoeabs.peaks (2.27, 1.87, 28.40 ppm; 4.08 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.6-2.9 3.0=100 HG3 GLU 94 - HB3 GLN 96 far 0 98 0 - 6.8-7.4 HG3 GLU 54 - HB2 GLU 56 far 0 36 0 - 7.1-7.5 HG2 GLN 49 - HB2 GLU 56 far 0 20 0 - 9.4-10.2 HB3 GLN 49 - HB2 GLU 56 far 0 32 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (2.20, 1.87, 28.40 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HB3 GLN 96 OK 100 100 100 100 2.2-2.3 3.0=100 HB VAL 102 - HB3 GLN 96 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (7.97, 2.27, 34.24 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: * H GLN 96 + HG2 GLN 96 OK 100 100 100 100 3.0-4.4 7209=100, 7210/1.8=84...(7) HD22 ASN 85 - HG2 GLN 86 far 4 86 5 - 3.3-6.9 HD22 ASN 68 - HG2 GLN 72 far 0 53 0 - 5.8-6.2 H VAL 76 - HG2 GLN 72 far 0 52 0 - 5.8-6.0 HD22 ASN 85 - HG2 GLN 89 far 0 82 0 - 9.5-15.3 HD22 ASN 85 - HG3 GLN 89 far 0 68 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (3.70, 2.27, 34.24 ppm; 4.39 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.1-2.7 4.2=100 HA2 GLY 97 - HG2 GLN 96 far 8 77 10 - 3.8-6.5 HA LEU 83 - HG2 GLN 89 far 0 81 0 - 5.2-9.9 HA LEU 83 - HG2 GLN 86 far 0 85 0 - 5.2-5.7 HA LEU 83 - HG3 GLN 89 far 0 66 0 - 5.2-9.1 HB3 PHE 79 - HG2 GLN 96 far 0 79 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.72, 2.27, 34.24 ppm; 4.27 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LYS 88 - HG3 GLN 89 far 0 40 0 - 4.7-7.4 HB3 LYS 88 - HG2 GLN 89 far 0 51 0 - 5.1-7.9 HB3 LYS 88 - HG2 GLN 86 far 0 54 0 - 6.0-6.9 HB VAL 25 - HG2 GLN 72 far 0 63 0 - 8.6-9.1 HG12 ILE 23 - HG2 GLN 72 far 0 70 0 - 8.8-9.2 HG LEU 55 - HG2 GLN 72 far 0 59 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.87, 2.27, 34.24 ppm; 3.13 A): 3 out of 10 assignments used, quality = 1.00: * HB3 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 77 77 100 100 2.3-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 63 63 100 100 2.4-3.0 3.0=100 HB3 LEU 12 - HG2 GLN 72 far 0 67 0 - 3.2-3.5 HB VAL 76 - HG2 GLN 72 far 0 51 0 - 5.9-6.3 HB VAL 103 - HG2 GLN 96 far 0 100 0 - 7.7-9.1 HB VAL 103 - HG2 GLN 72 far 0 70 0 - 8.6-9.1 HB VAL 76 - HG2 GLN 96 far 0 82 0 - 9.6-11.5 HB2 LEU 17 - HG2 GLN 89 far 0 77 0 - 9.7-14.9 HB3 LEU 12 - HG2 GLN 96 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (2.27, 2.27, 34.24 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HG2 GLN 96 + HG2 GLN 96 OK 100 100 - 100 HG2 GLN 86 + HG2 GLN 86 OK 75 75 - 100 HG2 GLN 89 + HG2 GLN 89 OK 72 72 - 100 HG2 GLN 72 + HG2 GLN 72 OK 48 48 - 100 HG3 GLN 89 + HG3 GLN 89 OK 47 47 - 100 Peak 2665 from cnoeabs.peaks (2.20, 2.27, 34.24 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLN 96 + HG2 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 89 + HG2 GLN 89 OK 48 48 100 100 1.8-1.8 1.8=100 HB VAL 102 - HG2 GLN 96 far 0 99 0 - 5.1-6.9 HB VAL 102 - HG2 GLN 72 far 0 67 0 - 6.2-6.7 HG3 GLN 89 - HG2 GLN 86 far 0 51 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2666 from cnoeabs.peaks (7.92, 2.27, 34.24 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 96 + HG2 GLN 96 OK 100 100 100 100 3.4-3.5 3.5=100 H VAL 76 - HG2 GLN 72 far 0 53 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (7.64, 2.27, 34.24 ppm; 4.00 A): 1 out of 9 assignments used, quality = 1.00: * HE22 GLN 96 + HG2 GLN 96 OK 100 100 100 100 2.1-2.4 3.5=100 H LYS 84 - HG2 GLN 89 far 0 73 0 - 6.0-11.7 H GLU 94 - HG2 GLN 96 far 0 100 0 - 6.4-7.7 H LYS 84 - HG3 GLN 89 far 0 60 0 - 6.7-11.2 H LYS 84 - HG2 GLN 86 far 0 77 0 - 6.9-7.4 HE21 GLN 19 - HG2 GLN 89 far 0 81 0 - 7.1-13.4 HE21 GLN 19 - HG3 GLN 89 far 0 66 0 - 7.4-13.6 H GLU 94 - HG3 GLN 89 far 0 68 0 - 9.8-13.0 HD21 ASN 108 - HG2 GLN 96 far 0 100 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (7.43, 2.27, 34.24 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.94: HE22 GLN 89 + HG2 GLN 89 OK 82 82 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 68 68 100 100 3.4-4.1 3.5=100 ! H GLY 97 - HG2 GLN 96 far 10 100 10 - 3.8-4.9 HZ3 TRP 16 - HG2 GLN 96 far 0 96 0 - 7.1-9.4 H VAL 25 - HG2 GLN 72 far 0 56 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2669 from cnoeabs.peaks (7.97, 2.20, 34.24 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 96 + HG3 GLN 96 OK 100 100 100 100 3.6-4.2 7210=100, 7209/1.8=85...(8) HD22 ASN 85 - HG3 GLN 89 far 0 55 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2670 from cnoeabs.peaks (3.70, 2.20, 34.24 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 96 + HG3 GLN 96 OK 100 100 100 100 3.4-3.8 4.2=100 HA2 GLY 97 - HG3 GLN 96 far 8 77 10 - 3.6-6.7 HA LEU 83 - HG3 GLN 89 far 0 54 0 - 5.2-9.1 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (1.72, 2.20, 34.24 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.6-2.9 3.0=100 HB3 LYS 88 - HG3 GLN 89 far 2 32 5 - 4.7-7.4 Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.87, 2.20, 34.24 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 51 51 100 100 2.4-3.0 3.0=100 HB VAL 103 - HG3 GLN 96 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2673 from cnoeabs.peaks (2.27, 2.20, 34.24 ppm; 2.40 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 96 + HG3 GLN 96 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 89 + HG3 GLN 89 OK 48 48 100 100 1.8-1.8 1.8=100 HB2 GLN 86 - HG3 GLN 89 far 0 56 0 - 7.1-10.6 HG3 GLU 94 - HG3 GLN 96 far 0 98 0 - 8.4-9.5 HG2 GLN 86 - HG3 GLN 89 far 0 47 0 - 9.2-12.9 HB2 GLN 19 - HG3 GLN 89 far 0 56 0 - 9.5-13.7 HG3 GLU 94 - HG3 GLN 89 far 0 53 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (2.20, 2.20, 34.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 96 + HG3 GLN 96 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 30 30 - 100 Peak 2675 from cnoeabs.peaks (7.92, 2.20, 34.24 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 96 + HG3 GLN 96 OK 100 100 100 100 3.7-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (7.64, 2.20, 34.24 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HE22 GLN 96 + HG3 GLN 96 OK 100 100 100 100 2.7-3.5 3.5=100 H GLU 94 - HG3 GLN 96 far 0 100 0 - 6.2-7.2 H LYS 84 - HG3 GLN 89 far 0 48 0 - 6.7-11.2 HE21 GLN 19 - HG3 GLN 89 far 0 54 0 - 7.4-13.6 HD21 ASN 108 - HG3 GLN 96 far 0 100 0 - 8.4-18.8 H GLU 94 - HG3 GLN 89 far 0 55 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2677 from cnoeabs.peaks (7.43, 2.20, 34.24 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.95: * H GLY 97 + HG3 GLN 96 OK 90 100 90 100 3.4-5.3 4.9=99, 7213/7210=67...(5) HE22 GLN 89 + HG3 GLN 89 OK 55 55 100 100 3.4-4.1 3.5=100 HZ3 TRP 16 - HG3 GLN 96 far 0 96 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (7.43, 3.67, 45.62 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + HA2 GLY 97 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (3.67, 3.67, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 97 + HA2 GLY 97 OK 100 100 - 100 Peak 2680 from cnoeabs.peaks (3.77, 3.67, 45.62 ppm; 2.92 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 97 + HA2 GLY 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (7.11, 3.67, 45.62 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HA2 GLY 97 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (7.43, 3.77, 45.62 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 97 + HA3 GLY 97 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (3.67, 3.77, 45.62 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 97 + HA3 GLY 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 96 - HA3 GLY 97 far 0 77 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (3.77, 3.77, 45.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 97 + HA3 GLY 97 OK 100 100 - 100 Peak 2685 from cnoeabs.peaks (7.11, 3.77, 45.62 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HA3 GLY 97 OK 100 100 100 100 2.7-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (7.11, 3.81, 56.41 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HA LYS 98 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (3.81, 3.81, 56.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 98 + HA LYS 98 OK 100 100 - 100 Peak 2688 from cnoeabs.peaks (1.15, 3.81, 56.41 ppm; 3.17 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 98 + HA LYS 98 OK 100 100 100 100 2.4-2.7 3.0=100 HD3 LYS 98 + HA LYS 98 OK 20 71 30 96 2.2-3.9 2747=52, 3.0/8099=50...(13) Violated in 0 structures by 0.00 A. Peak 2689 from cnoeabs.peaks (1.31, 3.81, 56.41 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 98 + HA LYS 98 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 93 - HA LYS 98 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (0.25, 3.81, 56.41 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HA LYS 98 OK 100 100 100 100 3.4-3.8 3.7=100 QG1 VAL 102 - HA LYS 98 far 0 87 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (0.47, 3.81, 56.41 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HA LYS 98 OK 100 100 100 100 2.1-3.4 3.7=100 QG2 VAL 14 - HA LYS 98 far 0 82 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (0.87, 3.81, 56.41 ppm; 4.55 A increased from 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 98 + HA LYS 98 OK 100 100 100 100 2.1-4.5 1.8/2747=97, 3.0/8099=87...(16) QG2 VAL 102 - HA LYS 98 far 0 81 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (1.11, 3.81, 56.41 ppm; 3.27 A): 2 out of 2 assignments used, quality = 0.93: * HD3 LYS 98 + HA LYS 98 OK 74 100 75 99 2.2-3.9 2747=79, 3.0/8099=53...(14) HB2 LYS 98 + HA LYS 98 OK 71 71 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (7.11, 1.15, 32.12 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.2-2.9 7247=100, 7248/1.8=76...(10) Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (3.81, 1.15, 32.12 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 PHE 79 - HB2 LYS 98 far 0 90 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2698 from cnoeabs.peaks (1.15, 1.15, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 98 + HB2 LYS 98 OK 100 100 - 100 Peak 2699 from cnoeabs.peaks (1.31, 1.15, 32.12 ppm; 2.78 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 98 + HB2 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 93 - HB2 LYS 98 far 0 100 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (0.25, 1.15, 32.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.2-2.4 3.0=100 QG1 VAL 102 - HB2 LYS 98 far 0 87 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 2701 from cnoeabs.peaks (0.47, 1.15, 32.12 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.6-3.0 3.0=100 QG2 VAL 14 - HB2 LYS 98 far 0 82 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2702 from cnoeabs.peaks (0.87, 1.15, 32.12 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 98 + HB2 LYS 98 OK 100 100 100 100 2.4-4.2 3.5=100 QG2 VAL 102 - HB2 LYS 98 far 0 81 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 2703 from cnoeabs.peaks (1.11, 1.15, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 0.71: HB2 LYS 98 + HB2 LYS 98 OK 71 71 - 100 Reference assignment not found: HD3 LYS 98 - HB2 LYS 98 Peak 2706 from cnoeabs.peaks (7.11, 1.31, 32.12 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.3-2.9 7248=100, 7247/1.8=69...(10) Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (3.81, 1.31, 32.12 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 98 + HB3 LYS 98 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 PHE 79 - HB3 LYS 98 far 0 90 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 2708 from cnoeabs.peaks (1.15, 1.31, 32.12 ppm; 2.67 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 98 + HB3 LYS 98 OK 27 71 50 77 2.1-4.0 3.5=44, 2747/3.0=21...(10) HB VAL 14 - HB3 LYS 98 far 0 87 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2709 from cnoeabs.peaks (1.31, 1.31, 32.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 98 + HB3 LYS 98 OK 100 100 - 100 Peak 2710 from cnoeabs.peaks (0.25, 1.31, 32.12 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.5-2.7 3.0=100 QG1 VAL 102 - HB3 LYS 98 far 0 87 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (0.47, 1.31, 32.12 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 VAL 14 - HB3 LYS 98 far 0 82 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (0.87, 1.31, 32.12 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.1-4.2 3.5=100 QG2 VAL 102 - HB3 LYS 98 far 0 81 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 2713 from cnoeabs.peaks (1.11, 1.31, 32.12 ppm; 2.90 A): 2 out of 3 assignments used, quality = 0.88: HB2 LYS 98 + HB3 LYS 98 OK 71 71 100 100 1.8-1.8 1.8=100 * HD3 LYS 98 + HB3 LYS 98 OK 57 100 65 88 2.1-4.0 3.5=57, 2747/3.0=36...(10) HB VAL 14 - HB3 LYS 98 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (2.44, 1.31, 32.12 ppm; 5.85 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 98 + HB3 LYS 98 OK 100 100 100 100 3.2-5.3 5.2=100 HE3 LYS 98 + HB3 LYS 98 OK 100 100 100 100 2.3-5.0 5.2=100 Violated in 0 structures by 0.00 A. Peak 2716 from cnoeabs.peaks (7.11, 0.25, 23.77 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 98 + HG2 LYS 98 OK 100 100 100 100 4.4-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 2717 from cnoeabs.peaks (3.81, 0.25, 23.77 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 98 + HG2 LYS 98 OK 100 100 100 100 3.4-3.8 3.7=100 HB2 PHE 79 - HG2 LYS 98 far 0 90 0 - 4.5-6.8 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (1.15, 0.25, 23.77 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.2-2.4 3.0=100 HD3 LYS 98 + HG2 LYS 98 OK 71 71 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (1.31, 0.25, 23.77 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.5-2.7 3.0=100 QB ALA 93 - HG2 LYS 98 far 0 100 0 - 9.0-9.9 HG3 LYS 88 - HG2 LYS 98 far 0 99 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (0.25, 0.25, 23.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 98 + HG2 LYS 98 OK 100 100 - 100 Peak 2721 from cnoeabs.peaks (0.47, 0.25, 23.77 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 14 - HG2 LYS 98 far 0 82 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 2722 from cnoeabs.peaks (0.87, 0.25, 23.77 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 VAL 102 - HG2 LYS 98 far 0 81 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 2723 from cnoeabs.peaks (1.11, 0.25, 23.77 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LYS 98 + HG2 LYS 98 OK 71 71 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (2.44, 0.25, 23.77 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.1-4.0 3.6=100 HE3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.0-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (2.44, 0.25, 23.77 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.0-3.8 3.6=100 HE2 LYS 98 + HG2 LYS 98 OK 100 100 100 100 2.1-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (7.11, 0.47, 23.77 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 98 + HG3 LYS 98 OK 100 100 100 100 4.2-4.4 4.9=100 QD PHE 40 - QD2 LEU 15 far 0 32 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (3.81, 0.47, 23.77 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.1-3.4 3.7=100 HB3 SER 105 - QD2 LEU 15 far 4 38 10 - 3.7-5.0 HB3 TRP 16 - QD2 LEU 15 far 0 22 0 - 4.1-4.9 HB2 SER 105 - QD2 LEU 15 far 0 38 0 - 4.5-6.4 HB2 PHE 79 - HG3 LYS 98 far 0 90 0 - 5.0-8.0 HA ALA 73 - HG3 LYS 98 far 0 100 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2728 from cnoeabs.peaks (1.15, 0.47, 23.77 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 98 + HG3 LYS 98 OK 71 71 100 100 2.2-3.0 3.0=100 HB VAL 14 - QD2 LEU 15 far 0 28 0 - 6.6-7.1 HG3 LYS 13 - QD2 LEU 15 far 0 38 0 - 9.2-9.7 HG2 LYS 13 - QD2 LEU 15 far 0 38 0 - 9.3-9.7 HB VAL 14 - HG3 LYS 98 far 0 87 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2729 from cnoeabs.peaks (1.31, 0.47, 23.77 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 13 - QD2 LEU 15 far 0 38 0 - 7.9-8.4 QB ALA 93 - HG3 LYS 98 far 0 100 0 - 9.3-10.3 QB ALA 93 - QD2 LEU 15 far 0 38 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (0.25, 0.47, 23.77 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 102 - HG3 LYS 98 far 0 87 0 - 7.3-9.8 QG1 VAL 102 - QD2 LEU 15 far 0 28 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2731 from cnoeabs.peaks (0.47, 0.47, 23.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HG3 LYS 98 OK 100 100 - 100 QD2 LEU 15 + QD2 LEU 15 OK 21 21 - 100 Peak 2732 from cnoeabs.peaks (0.87, 0.47, 23.77 ppm; 3.26 A): 3 out of 10 assignments used, quality = 1.00: * HD2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 15 + QD2 LEU 15 OK 27 27 100 100 2.1-2.1 2.1=100 QD2 LEU 17 + QD2 LEU 15 OK 23 28 100 82 2.0-2.6 10210/2.1=39...(10) QD1 LEU 17 - QD2 LEU 15 poor 17 23 90 82 2.3-3.5 ~10210=29, 2.1/11251=27...(10) QD1 LEU 109 - QD2 LEU 15 far 3 27 10 - 2.6-11.5 QG2 VAL 102 - HG3 LYS 98 far 0 81 0 - 5.8-8.3 QG1 VAL 103 - QD2 LEU 15 far 0 38 0 - 7.4-7.9 QG2 VAL 103 - QD2 LEU 15 far 0 26 0 - 9.2-9.6 QD1 LEU 12 - QD2 LEU 15 far 0 30 0 - 9.5-9.9 QG2 VAL 102 - QD2 LEU 15 far 0 26 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (1.11, 0.47, 23.77 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 98 + HG3 LYS 98 OK 71 71 100 100 2.6-3.0 3.0=100 HB VAL 14 - QD2 LEU 15 far 0 36 0 - 6.6-7.1 HG3 LYS 13 - QD2 LEU 15 far 0 20 0 - 9.2-9.7 HG2 LYS 13 - QD2 LEU 15 far 0 20 0 - 9.3-9.7 HB VAL 14 - HG3 LYS 98 far 0 99 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (2.44, 0.47, 23.77 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.4-4.1 3.6=100 HE3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.1-4.2 3.6=100 HB3 ASN 20 - QD2 LEU 15 far 0 37 0 - 5.6-7.2 HG2 GLN 19 - QD2 LEU 15 far 0 33 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2735 from cnoeabs.peaks (2.44, 0.47, 23.77 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.1-4.2 3.6=100 HE2 LYS 98 + HG3 LYS 98 OK 100 100 100 100 2.4-4.1 3.6=100 HB3 ASN 20 - QD2 LEU 15 far 0 38 0 - 5.6-7.2 HG2 GLN 19 - QD2 LEU 15 far 0 31 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (3.81, 0.87, 27.70 ppm; 4.58 A increased from 4.31 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.1-4.5 2692=100, 2747/1.8=97...(16) HB2 PHE 79 + HD2 LYS 98 OK 43 90 70 69 3.6-7.1 ~10700=37, 4.4/10147=23...(6) HA ALA 73 - HD2 LYS 98 far 0 100 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (1.15, 0.87, 27.70 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.71: HD3 LYS 98 + HD2 LYS 98 OK 71 71 100 100 1.8-1.8 1.8=100 ! HB2 LYS 98 - HD2 LYS 98 far 10 100 10 - 2.4-4.2 HB VAL 14 - HD2 LYS 98 far 0 87 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2739 from cnoeabs.peaks (1.31, 0.87, 27.70 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.95: * HB3 LYS 98 + HD2 LYS 98 OK 95 100 95 100 2.1-4.2 3.5=100 QB ALA 93 - HD2 LYS 98 far 0 100 0 - 9.9-11.4 Violated in 1 structures by 0.01 A. Peak 2740 from cnoeabs.peaks (0.25, 0.87, 27.70 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 102 - HD2 LYS 98 far 0 87 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (0.47, 0.87, 27.70 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 VAL 14 - HD2 LYS 98 far 0 82 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (0.87, 0.87, 27.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 98 + HD2 LYS 98 OK 100 100 - 100 Peak 2743 from cnoeabs.peaks (1.11, 0.87, 27.70 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 98 - HD2 LYS 98 far 7 71 10 - 2.4-4.2 HB VAL 14 - HD2 LYS 98 far 0 99 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2744 from cnoeabs.peaks (2.44, 0.87, 27.70 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (2.44, 0.87, 27.70 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 98 + HD2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2746 from cnoeabs.peaks (7.11, 1.11, 27.70 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 98 + HD3 LYS 98 OK 100 100 100 100 4.6-5.3 2.9/2747=95, 7248/3.5=93...(10) HH2 TRP 48 - HG3 ARG 66 far 0 35 0 - 9.1-10.3 Violated in 1 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (3.81, 1.11, 27.70 ppm; 3.54 A increased from 3.33 A): 1 out of 3 assignments used, quality = 0.94: * HA LYS 98 + HD3 LYS 98 OK 94 100 95 99 2.2-3.9 8099/3.0=61, 2693=51...(14) HB2 PHE 79 - HD3 LYS 98 far 0 90 0 - 5.0-6.5 HA ALA 73 - HD3 LYS 98 far 0 100 0 - 9.5-11.3 Violated in 1 structures by 0.02 A. Peak 2748 from cnoeabs.peaks (1.15, 1.11, 27.70 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HD3 LYS 98 + HD3 LYS 98 OK 71 71 - 100 HG3 ARG 66 + HG3 ARG 66 OK 50 50 - 100 Reference assignment not found: HB2 LYS 98 - HD3 LYS 98 Peak 2749 from cnoeabs.peaks (1.31, 1.11, 27.70 ppm; 3.26 A): 2 out of 3 assignments used, quality = 0.91: * HB3 LYS 98 + HD3 LYS 98 OK 83 100 85 97 2.1-4.0 3.5=81, 3.0/2747=46...(11) HG2 ARG 66 + HG3 ARG 66 OK 47 47 100 100 1.8-1.8 1.8=100 HB ILE 61 - HG3 ARG 66 far 0 28 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (0.25, 1.11, 27.70 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.6-3.0 3.0=100 QG1 VAL 102 - HD3 LYS 98 far 0 87 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (0.47, 1.11, 27.70 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 52 - HG3 ARG 66 far 0 55 0 - 6.6-8.6 QD2 LEU 51 - HG3 ARG 66 far 0 55 0 - 7.9-8.5 QG2 VAL 14 - HD3 LYS 98 far 0 82 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2752 from cnoeabs.peaks (0.87, 1.11, 27.70 ppm; 2.85 A): 1 out of 9 assignments used, quality = 1.00: * HD2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 ILE 67 - HG3 ARG 66 far 0 33 0 - 4.7-5.2 QG2 VAL 102 - HD3 LYS 98 far 0 81 0 - 5.7-7.3 QG1 VAL 69 - HG3 ARG 66 far 0 41 0 - 6.5-6.8 QD1 LEU 51 - HG3 ARG 66 far 0 53 0 - 7.7-8.2 QG1 VAL 6 - HG3 ARG 66 far 0 42 0 - 8.6-14.2 QG2 VAL 25 - HG3 ARG 66 far 0 46 0 - 8.7-9.0 QG2 VAL 6 - HG3 ARG 66 far 0 37 0 - 9.2-15.3 QD1 LEU 12 - HG3 ARG 66 far 0 45 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (1.11, 1.11, 27.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 98 + HD3 LYS 98 OK 100 100 - 100 HG3 ARG 66 + HG3 ARG 66 OK 47 47 - 100 Peak 2754 from cnoeabs.peaks (2.44, 1.11, 27.70 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 65 - HG3 ARG 66 far 0 51 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (2.44, 1.11, 27.70 ppm; 3.17 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 98 + HD3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 65 - HG3 ARG 66 far 0 53 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 2757 from cnoeabs.peaks (3.81, 2.44, 41.65 ppm; 5.06 A increased from 4.76 A): 3 out of 6 assignments used, quality = 0.99: * HA LYS 98 + HE2 LYS 98 OK 95 100 95 100 3.6-5.3 2747/3.0=91, 8099/3.6=88...(9) HA LYS 98 + HE3 LYS 98 OK 65 100 65 100 3.7-5.7 2747/3.0=91, 8099/3.6=88...(9) HB2 PHE 79 + HE3 LYS 98 OK 36 89 50 80 3.8-6.7 ~10700=37, 4.4/10149=28...(5) HB2 PHE 79 - HE2 LYS 98 poor 18 90 20 - 4.0-7.2 HA ALA 73 - HE2 LYS 98 far 0 100 0 - 9.5-13.0 HA ALA 73 - HE3 LYS 98 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (0.25, 2.44, 41.65 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.1-4.0 3.6=100 HG2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.0-3.8 3.6=100 QG1 VAL 102 - HE3 LYS 98 far 0 87 0 - 7.6-10.9 QG1 VAL 102 - HE2 LYS 98 far 0 87 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2761 from cnoeabs.peaks (0.47, 2.44, 41.65 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.4-4.1 3.6=100 HG3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.1-4.2 3.6=100 QG2 VAL 14 - HE3 LYS 98 far 0 82 0 - 8.2-11.3 QD2 LEU 51 - HB2 ASP 65 far 0 70 0 - 8.3-9.8 QG2 VAL 14 - HE2 LYS 98 far 0 82 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2762 from cnoeabs.peaks (0.87, 2.44, 41.65 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 69 - HB2 ASP 65 far 0 53 0 - 4.0-5.0 QG1 VAL 6 - HB2 ASP 65 far 0 54 0 - 4.5-10.2 QG2 VAL 6 - HB2 ASP 65 far 0 48 0 - 5.4-10.4 QG2 VAL 102 - HE2 LYS 98 far 0 81 0 - 6.3-9.2 QG2 VAL 102 - HE3 LYS 98 far 0 80 0 - 6.4-9.3 QG2 VAL 25 - HB2 ASP 65 far 0 59 0 - 7.7-9.0 QD1 LEU 51 - HB2 ASP 65 far 0 67 0 - 7.7-9.4 QG2 ILE 67 - HB2 ASP 65 far 0 43 0 - 7.7-8.0 QD1 LEU 12 - HB2 ASP 65 far 0 58 0 - 8.7-10.0 QG2 ILE 11 - HB2 ASP 65 far 0 63 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 98 - HE2 LYS 98 far 4 71 5 - 2.3-5.4 HB2 LYS 98 - HE3 LYS 98 far 4 71 5 - 3.3-5.5 HG3 ARG 66 - HB2 ASP 65 far 0 61 0 - 5.5-6.5 QG2 THR 5 - HB2 ASP 65 far 0 59 0 - 6.7-12.4 QG2 THR 8 - HB2 ASP 65 far 0 47 0 - 6.7-7.4 QD1 LEU 36 - HB2 ASP 65 far 0 38 0 - 7.2-8.5 HG LEU 51 - HB2 ASP 65 far 0 70 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 65 65 - 100 Peak 2765 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 67 67 - 100 Reference assignment not found: HE3 LYS 98 - HE2 LYS 98 Peak 2767 from cnoeabs.peaks (3.81, 2.44, 41.65 ppm; 5.06 A increased from 4.76 A): 3 out of 6 assignments used, quality = 0.99: HA LYS 98 + HE2 LYS 98 OK 95 100 95 100 3.6-5.3 2747/3.0=91, 8099/3.6=88...(9) * HA LYS 98 + HE3 LYS 98 OK 65 100 65 100 3.7-5.7 2747/3.0=91, 8099/3.6=88...(9) HB2 PHE 79 + HE3 LYS 98 OK 36 90 50 80 3.8-6.7 ~10700=37, 4.4/10149=28...(5) HB2 PHE 79 - HE2 LYS 98 poor 18 89 20 - 4.0-7.2 HA ALA 73 - HE2 LYS 98 far 0 100 0 - 9.5-13.0 HA ALA 73 - HE3 LYS 98 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (0.25, 2.44, 41.65 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.0-3.8 3.6=100 HG2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.1-4.0 3.6=100 QG1 VAL 102 - HE3 LYS 98 far 0 87 0 - 7.6-10.9 QG1 VAL 102 - HE2 LYS 98 far 0 87 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2771 from cnoeabs.peaks (0.47, 2.44, 41.65 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.1-4.2 3.6=100 HG3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.4-4.1 3.6=100 QG2 VAL 14 - HE3 LYS 98 far 0 82 0 - 8.2-11.3 QD2 LEU 51 - HB2 ASP 65 far 0 72 0 - 8.3-9.8 QG2 VAL 14 - HE2 LYS 98 far 0 82 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (0.87, 2.44, 41.65 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 QG1 VAL 69 - HB2 ASP 65 far 0 55 0 - 4.0-5.0 QG1 VAL 6 - HB2 ASP 65 far 0 56 0 - 4.5-10.2 QG2 VAL 6 - HB2 ASP 65 far 0 49 0 - 5.4-10.4 QG2 VAL 102 - HE2 LYS 98 far 0 80 0 - 6.3-9.2 QG2 VAL 102 - HE3 LYS 98 far 0 81 0 - 6.4-9.3 QG2 VAL 25 - HB2 ASP 65 far 0 61 0 - 7.7-9.0 QD1 LEU 51 - HB2 ASP 65 far 0 69 0 - 7.7-9.4 QG2 ILE 67 - HB2 ASP 65 far 0 44 0 - 7.7-8.0 QD1 LEU 12 - HB2 ASP 65 far 0 59 0 - 8.7-10.0 QG2 ILE 11 - HB2 ASP 65 far 0 65 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (1.11, 2.44, 41.65 ppm; 3.33 A): 2 out of 9 assignments used, quality = 1.00: * HD3 LYS 98 + HE3 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 98 + HE2 LYS 98 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 98 - HE3 LYS 98 far 4 71 5 - 3.3-5.5 HB2 LYS 98 - HE2 LYS 98 far 4 71 5 - 2.3-5.4 HG3 ARG 66 - HB2 ASP 65 far 0 63 0 - 5.5-6.5 QG2 THR 5 - HB2 ASP 65 far 0 61 0 - 6.7-12.4 QG2 THR 8 - HB2 ASP 65 far 0 48 0 - 6.7-7.4 QD1 LEU 36 - HB2 ASP 65 far 0 40 0 - 7.2-8.5 HG LEU 51 - HB2 ASP 65 far 0 72 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 67 67 - 100 Reference assignment not found: HE2 LYS 98 - HE3 LYS 98 Peak 2775 from cnoeabs.peaks (2.44, 2.44, 41.65 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 98 + HE3 LYS 98 OK 100 100 - 100 HE2 LYS 98 + HE2 LYS 98 OK 100 100 - 100 HB2 ASP 65 + HB2 ASP 65 OK 69 69 - 100 Peak 2776 from cnoeabs.peaks (5.11, 3.27, 49.86 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 99 + HD2 PRO 100 OK 99 100 100 99 2.8-2.9 3807=74, 2778/1.8=70...(9) Violated in 0 structures by 0.00 A. Peak 2777 from cnoeabs.peaks (3.27, 5.11, 54.68 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HA PHE 99 OK 100 100 100 100 2.8-2.9 2776=100, 1.8/2778=81...(9) Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (5.11, 3.63, 49.86 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: * HA PHE 99 + HD3 PRO 100 OK 99 100 100 99 2.0-2.1 2779=76, 2776/1.8=65...(10) Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (3.63, 5.11, 54.68 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HA PHE 99 OK 100 100 100 100 2.0-2.1 2778=100, 1.8/2776=76...(10) Violated in 0 structures by 0.00 A. Peak 2780 from cnoeabs.peaks (4.50, 3.27, 49.86 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HD2 PRO 100 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2781 from cnoeabs.peaks (2.37, 3.27, 49.86 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 100 + HD2 PRO 100 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 101 - HD2 PRO 100 far 0 96 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (1.99, 3.27, 49.86 ppm; 2.92 A): 2 out of 5 assignments used, quality = 0.92: HG3 PRO 100 + HD2 PRO 100 OK 71 71 100 100 2.3-2.3 2.3=100 HG2 PRO 100 + HD2 PRO 100 OK 71 71 100 100 3.0-3.0 2.3=100 ! HB3 PRO 100 - HD2 PRO 100 far 0 100 0 - 3.9-3.9 HB2 GLN 72 - HD2 PRO 100 far 0 100 0 - 8.2-8.7 HB2 GLU 94 - HD2 PRO 100 far 0 96 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2783 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 ! HG2 PRO 100 - HD2 PRO 100 far 0 100 0 - 3.0-3.0 HB3 PRO 100 - HD2 PRO 100 far 0 71 0 - 3.9-3.9 HB3 GLU 101 - HD2 PRO 100 far 0 96 0 - 6.1-6.3 HB2 GLN 72 - HD2 PRO 100 far 0 77 0 - 8.2-8.7 HB2 GLU 94 - HD2 PRO 100 far 0 94 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (1.96, 3.27, 49.86 ppm; 2.82 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 100 - HD2 PRO 100 far 0 100 0 - 3.0-3.0 HB3 PRO 100 - HD2 PRO 100 far 0 71 0 - 3.9-3.9 HB3 GLU 101 - HD2 PRO 100 far 0 96 0 - 6.1-6.3 HB2 GLN 72 - HD2 PRO 100 far 0 77 0 - 8.2-8.7 HB2 GLU 94 - HD2 PRO 100 far 0 94 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (3.27, 3.27, 49.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HD2 PRO 100 OK 100 100 - 100 Peak 2786 from cnoeabs.peaks (3.63, 3.27, 49.86 ppm; 2.64 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HD2 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2787 from cnoeabs.peaks (8.85, 3.27, 49.86 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HD2 PRO 100 OK 100 100 100 100 3.8-3.9 7261=100, 7258/2.3=97...(6) Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (4.50, 3.63, 49.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HD3 PRO 100 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2789 from cnoeabs.peaks (2.37, 3.63, 49.86 ppm; 4.03 A increased from 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 GLU 101 - HD3 PRO 100 far 0 96 0 - 5.9-5.9 HG2 GLU 75 - HD3 PRO 100 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (1.99, 3.63, 49.86 ppm; 2.92 A): 2 out of 4 assignments used, quality = 0.92: HG2 PRO 100 + HD3 PRO 100 OK 71 71 100 100 2.3-2.3 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 71 71 100 100 2.7-2.7 2.3=100 ! HB3 PRO 100 - HD3 PRO 100 far 0 100 0 - 4.0-4.0 HB2 GLN 72 - HD3 PRO 100 far 0 100 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 100 - HD3 PRO 100 far 0 71 0 - 4.0-4.0 HB3 GLU 101 - HD3 PRO 100 far 0 96 0 - 4.6-4.7 HB2 GLN 72 - HD3 PRO 100 far 0 77 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (1.96, 3.63, 49.86 ppm; 2.82 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HG3 PRO 100 + HD3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 100 - HD3 PRO 100 far 0 71 0 - 4.0-4.0 HB3 GLU 101 - HD3 PRO 100 far 0 96 0 - 4.6-4.7 HB2 GLN 72 - HD3 PRO 100 far 0 77 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (3.27, 3.63, 49.86 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HD3 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2794 from cnoeabs.peaks (3.63, 3.63, 49.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HD3 PRO 100 OK 100 100 - 100 Peak 2795 from cnoeabs.peaks (8.85, 3.63, 49.86 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HD3 PRO 100 OK 100 100 100 100 2.7-2.7 7262=100, 7258/2.3=90...(6) Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (4.50, 4.50, 64.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HA PRO 100 OK 100 100 - 100 Peak 2797 from cnoeabs.peaks (2.37, 4.50, 64.48 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 100 + HA PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 101 - HA PRO 100 far 0 96 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (1.99, 4.50, 64.48 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HA PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 100 - HA PRO 100 far 0 71 0 - 3.9-3.9 HG3 PRO 100 - HA PRO 100 far 0 71 0 - 4.0-4.0 HB2 GLN 72 - HA PRO 100 far 0 100 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2799 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.71: HB3 PRO 100 + HA PRO 100 OK 71 71 100 100 2.7-2.7 2.3=100 ! HG2 PRO 100 - HA PRO 100 far 0 100 0 - 3.9-3.9 HG3 PRO 100 - HA PRO 100 far 0 100 0 - 4.0-4.0 HB3 GLU 101 - HA PRO 100 far 0 96 0 - 5.8-6.0 HB2 GLN 72 - HA PRO 100 far 0 77 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (1.96, 4.50, 64.48 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.71: HB3 PRO 100 + HA PRO 100 OK 71 71 100 100 2.7-2.7 2.3=100 HG2 PRO 100 - HA PRO 100 far 0 100 0 - 3.9-3.9 ! HG3 PRO 100 - HA PRO 100 far 0 100 0 - 4.0-4.0 HB3 GLU 101 - HA PRO 100 far 0 96 0 - 5.8-6.0 HB2 GLN 72 - HA PRO 100 far 0 77 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2801 from cnoeabs.peaks (3.27, 4.50, 64.48 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HA PRO 100 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2803 from cnoeabs.peaks (8.85, 4.50, 64.48 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HA PRO 100 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (4.50, 2.37, 32.06 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (2.37, 2.37, 32.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 100 + HB2 PRO 100 OK 100 100 - 100 Peak 2806 from cnoeabs.peaks (1.99, 2.37, 32.06 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 2.3-2.3 2.3=100 HG2 PRO 100 - HB2 PRO 100 far 0 71 0 - 3.0-3.0 HB2 GLN 72 - HB2 PRO 100 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2807 from cnoeabs.peaks (1.96, 2.37, 32.06 ppm; 2.48 A): 2 out of 5 assignments used, quality = 1.00: HG3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 1.8-1.8 1.8=100 ! HG2 PRO 100 - HB2 PRO 100 far 0 100 0 - 3.0-3.0 HB3 GLU 101 - HB2 PRO 100 far 0 96 0 - 6.7-6.8 HB2 GLN 72 - HB2 PRO 100 far 0 77 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2808 from cnoeabs.peaks (1.96, 2.37, 32.06 ppm; 2.48 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 100 + HB2 PRO 100 OK 71 71 100 100 1.8-1.8 1.8=100 HG2 PRO 100 - HB2 PRO 100 far 0 100 0 - 3.0-3.0 HB3 GLU 101 - HB2 PRO 100 far 0 96 0 - 6.7-6.8 HB2 GLN 72 - HB2 PRO 100 far 0 77 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (3.27, 2.37, 32.06 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HB2 PRO 100 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (3.63, 2.37, 32.06 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HB2 PRO 100 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2811 from cnoeabs.peaks (8.85, 2.37, 32.06 ppm; 4.49 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HB2 PRO 100 OK 100 100 100 100 4.2-4.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (4.50, 1.99, 32.06 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 100 + HB3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 HA SER 9 - HB2 GLN 27 far 0 37 0 - 6.1-6.4 HA SER 9 - HB3 GLN 27 far 0 39 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (2.37, 1.99, 32.06 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 100 + HB3 PRO 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 101 - HB3 PRO 100 far 0 96 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (1.99, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 PRO 100 + HB3 PRO 100 OK 100 100 - 100 HB2 LYS 31 + HB2 LYS 31 OK 85 85 - 100 HB3 GLN 27 + HB3 GLN 27 OK 54 54 - 100 HB2 GLN 27 + HB2 GLN 27 OK 49 49 - 100 Peak 2815 from cnoeabs.peaks (1.96, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 HB3 PRO 100 + HB3 PRO 100 OK 71 71 - 100 HB3 GLN 27 + HB3 GLN 27 OK 55 55 - 100 HB2 GLN 27 + HB2 GLN 27 OK 55 55 - 100 Reference assignment not found: HG2 PRO 100 - HB3 PRO 100 Peak 2816 from cnoeabs.peaks (1.96, 1.99, 32.06 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 LYS 31 + HB2 LYS 31 OK 84 84 - 100 HB3 PRO 100 + HB3 PRO 100 OK 71 71 - 100 HB3 GLN 27 + HB3 GLN 27 OK 55 55 - 100 HB2 GLN 27 + HB2 GLN 27 OK 55 55 - 100 Reference assignment not found: HG3 PRO 100 - HB3 PRO 100 Peak 2817 from cnoeabs.peaks (3.27, 1.99, 32.06 ppm; 3.92 A increased from 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HB3 PRO 100 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (3.63, 1.99, 32.06 ppm; 4.25 A increased from 3.58 A): 1 out of 10 assignments used, quality = 1.00: * HD3 PRO 100 + HB3 PRO 100 OK 100 100 100 100 4.0-4.0 3.0=100 HA2 GLY 30 - HB2 LYS 31 far 0 87 0 - 4.7-6.1 HB3 SER 34 - HB2 GLN 27 far 0 42 0 - 5.1-5.3 HB3 SER 34 - HB3 GLN 27 far 0 44 0 - 5.3-5.5 HB2 SER 9 - HB2 GLN 27 far 0 48 0 - 6.4-7.1 HB3 SER 9 - HB2 GLN 27 far 0 46 0 - 6.8-7.7 HB3 SER 34 - HB2 LYS 31 far 0 70 0 - 6.9-8.0 HB2 SER 9 - HB3 GLN 27 far 0 51 0 - 7.6-8.1 HB3 SER 9 - HB3 GLN 27 far 0 49 0 - 8.1-9.0 HA2 GLY 30 - HB2 GLN 27 far 0 55 0 - 10.0-10.0 Violated in 0 structures by 0.00 A. Peak 2819 from cnoeabs.peaks (8.85, 1.99, 32.06 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 101 + HB3 PRO 100 OK 100 100 100 100 3.5-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.92 A increased from 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 100 + HG2 PRO 100 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 100 - HG3 PRO 100 far 0 100 0 - 4.0-4.0 Violated in 0 structures by 0.00 A. Peak 2821 from cnoeabs.peaks (2.37, 1.96, 27.17 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 ! HB2 PRO 100 - HG2 PRO 100 far 0 100 0 - 3.0-3.0 HB2 GLU 101 - HG2 PRO 100 far 0 96 0 - 5.1-5.4 HB2 GLU 101 - HG3 PRO 100 far 0 96 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (1.99, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.92: HG3 PRO 100 + HG3 PRO 100 OK 71 71 - 100 HG2 PRO 100 + HG2 PRO 100 OK 71 71 - 100 Reference assignment not found: HB3 PRO 100 - HG2 PRO 100 Peak 2823 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 * HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Peak 2824 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Reference assignment not found: HG3 PRO 100 - HG2 PRO 100 Peak 2825 from cnoeabs.peaks (3.27, 1.96, 27.17 ppm; 2.88 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 ! HD2 PRO 100 - HG2 PRO 100 far 0 100 0 - 3.0-3.0 Violated in 0 structures by 0.00 A. Peak 2826 from cnoeabs.peaks (3.63, 1.96, 27.17 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (8.85, 1.96, 27.17 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.97: * H GLU 101 + HG2 PRO 100 OK 97 100 100 97 2.5-2.8 7258=71, 7262/2.3=61...(6) H GLU 101 - HG3 PRO 100 far 0 100 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (4.50, 1.96, 27.17 ppm; 3.92 A increased from 3.30 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 100 + HG2 PRO 100 OK 100 100 100 100 3.9-3.9 3.8=100 ! HA PRO 100 - HG3 PRO 100 far 0 100 0 - 4.0-4.0 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (2.37, 1.96, 27.17 ppm; 2.75 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 100 - HG2 PRO 100 far 0 100 0 - 3.0-3.0 HB2 GLU 101 - HG2 PRO 100 far 0 96 0 - 5.1-5.4 HB2 GLU 101 - HG3 PRO 100 far 0 96 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 2830 from cnoeabs.peaks (1.99, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 0.92: HG3 PRO 100 + HG3 PRO 100 OK 71 71 - 100 HG2 PRO 100 + HG2 PRO 100 OK 71 71 - 100 Reference assignment not found: HB3 PRO 100 - HG3 PRO 100 Peak 2831 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Reference assignment not found: HG2 PRO 100 - HG3 PRO 100 Peak 2832 from cnoeabs.peaks (1.96, 1.96, 27.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 100 + HG3 PRO 100 OK 100 100 - 100 HG2 PRO 100 + HG2 PRO 100 OK 100 100 - 100 Peak 2833 from cnoeabs.peaks (3.27, 1.96, 27.17 ppm; 2.88 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 100 - HG2 PRO 100 far 0 100 0 - 3.0-3.0 Violated in 0 structures by 0.00 A. Peak 2834 from cnoeabs.peaks (3.63, 1.96, 27.17 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 100 + HG2 PRO 100 OK 100 100 100 100 2.3-2.3 2.3=100 * HD3 PRO 100 + HG3 PRO 100 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 2835 from cnoeabs.peaks (8.85, 1.96, 27.17 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.97: H GLU 101 + HG2 PRO 100 OK 97 100 100 97 2.5-2.8 7258=71, 7262/2.3=61...(6) ! H GLU 101 - HG3 PRO 100 far 0 100 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (8.85, 4.42, 56.12 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 101 + HA GLU 101 OK 100 100 100 100 2.9-2.9 3.0=100 H LYS 13 - HA GLU 101 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (4.42, 4.42, 56.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 101 + HA GLU 101 OK 100 100 - 100 Peak 2838 from cnoeabs.peaks (2.35, 4.42, 56.12 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 101 + HA GLU 101 OK 100 100 100 100 2.4-2.4 3.0=86, 2847/2840=55...(23) HB2 PRO 100 - HA GLU 101 far 0 96 0 - 5.6-5.6 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (1.95, 4.42, 56.12 ppm; 3.12 A increased from 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 101 + HA GLU 101 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 100 - HA GLU 101 far 0 96 0 - 4.3-4.5 HG3 PRO 100 - HA GLU 101 far 0 96 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 101 + HA GLU 101 OK 100 100 100 100 2.4-2.6 2858=93, 2847/2838=43...(22) HG3 GLU 101 - HA GLU 101 far 0 100 0 - 3.4-3.6 HB3 GLN 72 - HA GLU 101 far 0 100 0 - 6.4-6.9 HG2 GLN 72 - HA GLU 101 far 0 98 0 - 7.5-7.9 HG2 GLN 96 - HA GLU 101 far 0 95 0 - 7.7-9.8 HB2 GLU 75 - HA GLU 101 far 0 98 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2841 from cnoeabs.peaks (2.28, 4.42, 56.12 ppm; 2.66 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 101 + HA GLU 101 OK 100 100 100 100 2.4-2.6 2865=93, 2848/2838=43...(22) ! HG3 GLU 101 - HA GLU 101 far 0 100 0 - 3.4-3.6 HB3 GLN 72 - HA GLU 101 far 0 100 0 - 6.4-6.9 HG2 GLN 72 - HA GLU 101 far 0 99 0 - 7.5-7.9 HG2 GLN 96 - HA GLU 101 far 0 94 0 - 7.7-9.8 HB2 GLU 75 - HA GLU 101 far 0 98 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (7.76, 4.42, 56.12 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + HA GLU 101 OK 100 100 100 100 3.1-3.3 3.6=98, 7268/3.0=68...(8) H GLN 72 - HA GLU 101 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (8.85, 2.35, 29.35 ppm; 3.85 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 101 + HB2 GLU 101 OK 100 100 100 100 3.6-3.7 7264=100, 7267/3.0=78...(11) H TRP 80 - HB2 GLN 81 far 0 80 0 - 4.8-6.4 H LYS 13 - HB2 GLU 101 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2844 from cnoeabs.peaks (4.42, 2.35, 29.35 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 101 + HB2 GLU 101 OK 100 100 100 100 2.4-2.4 3.0=100 HA ASP 82 - HB2 GLN 81 far 0 100 0 - 4.7-5.7 HA VAL 103 - HB2 GLU 101 far 0 70 0 - 8.2-8.4 HA VAL 21 - HB2 GLN 81 far 0 85 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 2845 from cnoeabs.peaks (2.35, 2.35, 29.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 101 + HB2 GLU 101 OK 100 100 - 100 HB2 GLN 81 + HB2 GLN 81 OK 100 100 - 100 Peak 2846 from cnoeabs.peaks (1.95, 2.35, 29.35 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 101 + HB2 GLU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 100 - HB2 GLU 101 far 0 96 0 - 5.1-5.4 HG3 PRO 43 - HB2 GLN 81 far 0 90 0 - 6.4-7.7 HG3 PRO 100 - HB2 GLU 101 far 0 96 0 - 6.9-7.1 HB VAL 69 - HB2 GLU 101 far 0 85 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 101 + HB2 GLU 101 OK 100 100 100 100 2.5-2.7 2859=94, 2840/2838=43...(14) HG3 GLU 101 - HB2 GLU 101 far 0 100 0 - 3.0-3.0 HB3 GLN 72 - HB2 GLU 101 far 0 100 0 - 4.4-5.0 HG2 GLN 72 - HB2 GLU 101 far 0 98 0 - 6.0-6.4 HB2 GLU 75 - HB2 GLU 101 far 0 98 0 - 8.3-9.2 HG2 GLN 96 - HB2 GLU 101 far 0 95 0 - 9.5-11.6 HB3 GLU 75 - HB2 GLU 101 far 0 99 0 - 9.5-10.4 Violated in 2 structures by 0.00 A. Peak 2848 from cnoeabs.peaks (2.28, 2.35, 29.35 ppm; 2.65 A): 1 out of 7 assignments used, quality = 1.00: HG2 GLU 101 + HB2 GLU 101 OK 100 100 100 100 2.5-2.7 2866=94, 2841/2838=43...(14) ! HG3 GLU 101 - HB2 GLU 101 far 0 100 0 - 3.0-3.0 HB3 GLN 72 - HB2 GLU 101 far 0 100 0 - 4.4-5.0 HG2 GLN 72 - HB2 GLU 101 far 0 99 0 - 6.0-6.4 HB2 GLU 75 - HB2 GLU 101 far 0 98 0 - 8.3-9.2 HG2 GLN 96 - HB2 GLU 101 far 0 94 0 - 9.5-11.6 HB3 GLU 75 - HB2 GLU 101 far 0 98 0 - 9.5-10.4 Violated in 2 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (7.76, 2.35, 29.35 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + HB2 GLU 101 OK 100 100 100 100 4.2-4.5 4.1=100 H GLN 72 - HB2 GLU 101 far 0 100 0 - 6.9-7.5 HD22 ASN 71 - HB2 GLU 101 far 0 82 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (8.85, 1.95, 29.35 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: H ALA 64 + HB3 GLU 63 OK 99 100 100 100 2.1-2.2 6832=94, 6831/1.8=48...(14) * H GLU 101 + HB3 GLU 101 OK 97 100 100 97 2.5-2.7 7265=53, 7266/2860=53...(11) H TRP 80 - HG13 ILE 90 far 0 78 0 - 7.8-9.0 H LYS 13 - HB3 GLU 101 far 0 100 0 - 9.7-10.0 H TRP 80 - HB2 GLU 94 far 0 45 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (4.42, 1.95, 29.35 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 101 + HB3 GLU 101 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 103 - HB3 GLU 101 far 0 70 0 - 8.1-8.3 HA ASP 82 - HG13 ILE 90 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2852 from cnoeabs.peaks (2.35, 1.95, 29.35 ppm; 2.64 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 101 + HB3 GLU 101 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 54 + HB2 GLU 54 OK 97 98 100 99 2.4-2.5 3.0=69, 1642/1.8=56...(15) HB2 PRO 100 - HB3 GLU 101 far 0 96 0 - 6.7-6.8 HG2 GLU 56 - HB2 GLU 54 far 0 74 0 - 7.6-8.4 HG2 GLU 75 - HB3 GLU 101 far 0 93 0 - 8.6-9.3 HG2 GLN 50 - HB2 GLU 54 far 0 63 0 - 8.7-9.4 HG2 GLU 56 - HB3 GLU 63 far 0 77 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.95, 1.95, 29.35 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HB3 GLU 101 + HB3 GLU 101 OK 100 100 - 100 HB3 GLU 63 + HB3 GLU 63 OK 100 100 - 100 HG13 ILE 90 + HG13 ILE 90 OK 98 98 - 100 HB2 GLU 54 + HB2 GLU 54 OK 97 97 - 100 HB2 GLU 94 + HB2 GLU 94 OK 39 39 - 100 Peak 2854 from cnoeabs.peaks (2.28, 1.95, 29.35 ppm; 2.55 A): 2 out of 14 assignments used, quality = 0.99: HG3 GLU 101 + HB3 GLU 101 OK 99 100 100 99 2.3-2.4 2860=87, ~2848=30...(14) HG3 GLU 94 + HB2 GLU 94 OK 33 44 90 83 2.5-2.7 3.0=61, 2617/3.0=24...(8) ! HG2 GLU 101 - HB3 GLU 101 far 0 100 0 - 3.0-3.0 HG3 GLU 54 - HB2 GLU 54 far 0 88 0 - 3.0-3.0 HB3 GLN 72 - HB3 GLU 101 far 0 100 0 - 3.8-4.1 HG2 GLN 72 - HB3 GLU 101 far 0 98 0 - 5.4-5.8 HG3 GLU 94 - HG13 ILE 90 far 0 76 0 - 5.9-7.1 HG2 GLN 89 - HG13 ILE 90 far 0 63 0 - 6.3-8.0 HB2 GLU 75 - HB3 GLU 101 far 0 98 0 - 6.8-7.5 HB3 GLU 75 - HB3 GLU 101 far 0 99 0 - 7.9-8.7 HB2 GLN 86 - HG13 ILE 90 far 0 92 0 - 8.2-9.9 HG2 GLN 96 - HB2 GLU 94 far 0 57 0 - 8.4-9.2 HG2 GLN 96 - HB3 GLU 101 far 0 95 0 - 8.6-10.8 HG2 GLN 96 - HG13 ILE 90 far 0 92 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (2.28, 1.95, 29.35 ppm; 2.55 A): 2 out of 14 assignments used, quality = 0.99: * HG3 GLU 101 + HB3 GLU 101 OK 99 100 100 99 2.3-2.4 2860=87, ~2848=30...(14) HG3 GLU 94 + HB2 GLU 94 OK 32 43 90 83 2.5-2.7 3.0=61, 2617/3.0=24...(8) HG2 GLU 101 - HB3 GLU 101 far 0 100 0 - 3.0-3.0 HG3 GLU 54 - HB2 GLU 54 far 0 86 0 - 3.0-3.0 HB3 GLN 72 - HB3 GLU 101 far 0 100 0 - 3.8-4.1 HG2 GLN 72 - HB3 GLU 101 far 0 99 0 - 5.4-5.8 HG3 GLU 94 - HG13 ILE 90 far 0 74 0 - 5.9-7.1 HG2 GLN 89 - HG13 ILE 90 far 0 61 0 - 6.3-8.0 HB2 GLU 75 - HB3 GLU 101 far 0 98 0 - 6.8-7.5 HB3 GLU 75 - HB3 GLU 101 far 0 98 0 - 7.9-8.7 HB2 GLN 86 - HG13 ILE 90 far 0 91 0 - 8.2-9.9 HG2 GLN 96 - HB2 GLU 94 far 0 56 0 - 8.4-9.2 HG2 GLN 96 - HB3 GLU 101 far 0 94 0 - 8.6-10.8 HG2 GLN 96 - HG13 ILE 90 far 0 91 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (7.76, 1.95, 29.35 ppm; 3.97 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + HB3 GLU 101 OK 100 100 100 100 3.4-3.9 4.1=89, 2842/3.0=66...(7) H GLN 72 - HB3 GLU 101 far 0 100 0 - 6.4-6.7 HD22 ASN 71 - HB3 GLU 101 far 0 82 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: H GLU 101 + HG3 GLU 101 OK 100 100 100 100 2.3-2.5 7266=100, 7264/3.0=34...(10) * H GLU 101 + HG2 GLU 101 OK 34 100 35 96 2.9-3.2 7267/1.8=72, 3.0/2840=51...(7) Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 101 + HG2 GLU 101 OK 100 100 100 100 2.4-2.6 2840=100, 2838/2847=45...(23) HA GLU 101 - HG3 GLU 101 far 0 100 0 - 3.4-3.6 HA VAL 103 - HG2 GLU 101 far 0 70 0 - 9.0-9.2 HA VAL 103 - HG3 GLU 101 far 0 69 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.70 A increased from 2.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 101 + HG2 GLU 101 OK 100 100 100 100 2.5-2.7 2847=100, 2838/2840=45...(14) HB2 GLU 101 - HG3 GLU 101 far 0 100 0 - 3.0-3.0 HB2 PRO 100 - HG2 GLU 101 far 0 96 0 - 5.2-5.6 HB2 PRO 100 - HG3 GLU 101 far 0 96 0 - 5.2-5.8 HG2 GLU 75 - HG3 GLU 101 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 1 out of 9 assignments used, quality = 0.97: HB3 GLU 101 + HG3 GLU 101 OK 97 100 100 97 2.3-2.4 2855=67, ~2848=27...(15) HG2 PRO 100 - HG3 GLU 101 poor 14 96 55 26 2.5-3.1 2827/7266=26 HB2 GLU 94 - HG3 GLU 94 poor 7 30 25 - 2.5-2.7 HG2 PRO 100 - HG2 GLU 101 far 0 96 0 - 2.9-3.2 ! HB3 GLU 101 - HG2 GLU 101 far 0 100 0 - 3.0-3.0 HG3 PRO 100 - HG3 GLU 101 far 0 96 0 - 4.2-4.7 HG3 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.6-4.9 HG13 ILE 90 - HG3 GLU 94 far 0 50 0 - 5.9-7.1 HB3 GLN 89 - HG3 GLU 94 far 0 50 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2861 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 34 34 - 100 Peak 2862 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 33 33 - 100 Reference assignment not found: HG3 GLU 101 - HG2 GLU 101 Peak 2863 from cnoeabs.peaks (7.76, 2.28, 36.59 ppm; 3.68 A): 0 out of 4 assignments used, quality = 0.00: H VAL 102 - HG3 GLU 101 far 0 100 0 - 4.6-4.8 ! H VAL 102 - HG2 GLU 101 far 0 100 0 - 4.8-5.0 H GLN 72 - HG3 GLU 101 far 0 100 0 - 7.9-8.4 H GLN 72 - HG2 GLU 101 far 0 100 0 - 8.9-9.3 Violated in 20 structures by 0.57 A. Peak 2864 from cnoeabs.peaks (8.85, 2.28, 36.59 ppm; 2.93 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 101 + HG3 GLU 101 OK 100 100 100 100 2.3-2.5 7267=100, 7264/3.0=34...(10) H GLU 101 + HG2 GLU 101 OK 34 100 35 96 2.9-3.2 7267/1.8=72, 3.0/2841=51...(7) Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (4.42, 2.28, 36.59 ppm; 2.72 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 101 + HG2 GLU 101 OK 100 100 100 100 2.4-2.6 2841=100, 2838/2848=45...(23) ! HA GLU 101 - HG3 GLU 101 far 0 100 0 - 3.4-3.6 HA VAL 103 - HG2 GLU 101 far 0 69 0 - 9.0-9.2 HA VAL 103 - HG3 GLU 101 far 0 70 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (2.35, 2.28, 36.59 ppm; 2.70 A increased from 2.40 A): 1 out of 5 assignments used, quality = 1.00: HB2 GLU 101 + HG2 GLU 101 OK 100 100 100 100 2.5-2.7 2848=100, 2838/2841=45...(14) ! HB2 GLU 101 - HG3 GLU 101 far 0 100 0 - 3.0-3.0 HB2 PRO 100 - HG2 GLU 101 far 0 96 0 - 5.2-5.6 HB2 PRO 100 - HG3 GLU 101 far 0 96 0 - 5.2-5.8 HG2 GLU 75 - HG3 GLU 101 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (1.95, 2.28, 36.59 ppm; 2.44 A): 1 out of 9 assignments used, quality = 0.97: * HB3 GLU 101 + HG3 GLU 101 OK 97 100 100 97 2.3-2.4 2855=67, ~2848=27...(15) HG2 PRO 100 - HG3 GLU 101 poor 14 96 55 26 2.5-3.1 2827/7267=26 HB2 GLU 94 - HG3 GLU 94 poor 7 29 25 - 2.5-2.7 HG2 PRO 100 - HG2 GLU 101 far 0 96 0 - 2.9-3.2 HB3 GLU 101 - HG2 GLU 101 far 0 100 0 - 3.0-3.0 HG3 PRO 100 - HG3 GLU 101 far 0 96 0 - 4.2-4.7 HG3 PRO 100 - HG2 GLU 101 far 0 96 0 - 4.6-4.9 HG13 ILE 90 - HG3 GLU 94 far 0 48 0 - 5.9-7.1 HB3 GLN 89 - HG3 GLU 94 far 0 48 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 33 33 - 100 Reference assignment not found: HG2 GLU 101 - HG3 GLU 101 Peak 2869 from cnoeabs.peaks (2.28, 2.28, 36.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 GLU 101 + HG3 GLU 101 OK 100 100 - 100 HG2 GLU 101 + HG2 GLU 101 OK 100 100 - 100 HG3 GLU 94 + HG3 GLU 94 OK 32 32 - 100 Peak 2870 from cnoeabs.peaks (7.76, 2.28, 36.59 ppm; 3.68 A): 0 out of 4 assignments used, quality = 0.00: ! H VAL 102 - HG3 GLU 101 far 0 100 0 - 4.6-4.8 H VAL 102 - HG2 GLU 101 far 0 100 0 - 4.8-5.0 H GLN 72 - HG3 GLU 101 far 0 100 0 - 7.9-8.4 H GLN 72 - HG2 GLU 101 far 0 100 0 - 8.9-9.3 Violated in 20 structures by 0.57 A. Peak 2871 from cnoeabs.peaks (7.76, 4.24, 60.97 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + HA VAL 102 OK 100 100 100 100 2.9-2.9 3.0=100 H GLN 72 - HA VAL 102 far 0 100 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (4.24, 4.24, 60.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA VAL 102 + HA VAL 102 OK 100 100 - 100 HA ILE 28 + HA ILE 28 OK 78 78 - 100 HA VAL 29 + HA VAL 29 OK 74 74 - 100 Peak 2873 from cnoeabs.peaks (2.19, 4.24, 60.97 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 102 + HA VAL 102 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 27 - HA ILE 28 far 0 81 0 - 5.3-5.3 HG3 GLN 27 - HA VAL 29 far 0 75 0 - 6.3-6.4 HG3 GLN 96 - HA VAL 102 far 0 99 0 - 8.5-10.2 HB2 PRO 35 - HA ILE 28 far 0 80 0 - 9.6-9.6 Violated in 0 structures by 0.00 A. Peak 2874 from cnoeabs.peaks (0.23, 4.24, 60.97 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 102 + HA VAL 102 OK 100 100 100 100 2.3-2.4 3.2=100 QB ALA 24 - HA VAL 102 far 0 79 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (0.84, 4.24, 60.97 ppm; 3.13 A): 1 out of 15 assignments used, quality = 0.99: * QG2 VAL 102 + HA VAL 102 OK 99 100 100 99 2.3-2.5 3.2=94, 2889/3.0=47...(7) QG2 ILE 11 - HA VAL 102 far 0 98 0 - 3.9-4.3 QG2 VAL 6 - HA VAL 29 far 0 75 0 - 4.1-6.7 QD1 LEU 12 - HA VAL 102 far 0 100 0 - 5.3-5.6 QG1 VAL 103 - HA VAL 102 far 0 73 0 - 5.4-5.5 QG1 VAL 6 - HA VAL 29 far 0 75 0 - 5.6-8.3 QG2 ILE 11 - HA ILE 28 far 0 77 0 - 6.4-6.5 QG2 VAL 25 - HA VAL 102 far 0 99 0 - 7.0-7.3 QG2 VAL 6 - HA ILE 28 far 0 81 0 - 7.3-8.7 QG2 ILE 23 - HA VAL 102 far 0 65 0 - 7.3-7.8 QG1 VAL 6 - HA ILE 28 far 0 81 0 - 8.2-10.2 QD1 LEU 51 - HA VAL 102 far 0 94 0 - 9.3-9.8 QG1 VAL 103 - HA ILE 28 far 0 53 0 - 9.5-10.1 QG2 VAL 25 - HA ILE 28 far 0 80 0 - 9.8-9.9 QG2 ILE 11 - HA VAL 29 far 0 71 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (8.37, 4.24, 60.97 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 103 + HA VAL 102 OK 99 100 100 99 2.2-2.2 3.5=95, 2888/3.2=44...(6) H ALA 73 - HA VAL 102 far 0 100 0 - 7.5-7.8 H ILE 77 - HA VAL 102 far 0 82 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2877 from cnoeabs.peaks (7.76, 2.19, 33.09 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + HB VAL 102 OK 100 100 100 100 2.7-2.8 4.0=100 H GLN 72 - HB VAL 102 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (4.24, 2.19, 33.09 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 102 + HB VAL 102 OK 100 100 100 100 3.0-3.0 3.0=100 HA ILE 28 - HG3 GLN 27 far 0 98 0 - 5.3-5.3 HA VAL 29 - HG3 GLN 27 far 0 99 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 2879 from cnoeabs.peaks (2.19, 2.19, 33.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 102 + HB VAL 102 OK 100 100 - 100 HG3 GLN 27 + HG3 GLN 27 OK 99 99 - 100 Peak 2880 from cnoeabs.peaks (0.23, 2.19, 33.09 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 102 + HB VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 98 - HB VAL 102 far 0 87 0 - 8.4-9.9 QB ALA 24 - HB VAL 102 far 0 79 0 - 8.8-9.4 QB ALA 24 - HG3 GLN 27 far 0 77 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (0.84, 2.19, 33.09 ppm; 3.59 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 102 + HB VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 103 - HB VAL 102 far 0 73 0 - 6.2-6.4 QD1 LEU 12 - HB VAL 102 far 0 100 0 - 6.3-7.0 QG2 ILE 11 - HB VAL 102 far 0 98 0 - 6.3-6.8 QG2 ILE 23 - HB VAL 102 far 0 65 0 - 6.8-7.6 HD2 LYS 98 - HB VAL 102 far 0 81 0 - 7.5-9.7 QG2 VAL 25 - HG3 GLN 27 far 0 98 0 - 8.3-8.4 QG2 VAL 25 - HB VAL 102 far 0 99 0 - 8.3-9.1 QG2 VAL 6 - HG3 GLN 27 far 0 99 0 - 8.3-8.9 QG2 ILE 11 - HG3 GLN 27 far 0 97 0 - 8.5-8.6 QG1 VAL 6 - HG3 GLN 27 far 0 99 0 - 8.7-10.4 QD1 LEU 51 - HG3 GLN 27 far 0 92 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (7.76, 0.23, 22.37 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 102 + QG1 VAL 102 OK 100 100 100 100 3.9-3.9 4.0=100 H GLN 72 - QG1 VAL 102 far 0 100 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (4.24, 0.23, 22.37 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.3-2.4 3.2=100 HA ALA 24 - QG1 VAL 102 far 0 99 0 - 7.1-7.8 HB THR 74 - QG1 VAL 102 far 0 96 0 - 8.8-9.2 HA3 GLY 106 - QG1 VAL 102 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2885 from cnoeabs.peaks (2.19, 0.23, 22.37 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 GLN 96 - QG1 VAL 102 far 0 99 0 - 6.3-8.3 HB3 GLU 94 - QG1 VAL 102 far 0 59 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (0.23, 0.23, 22.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 102 + QG1 VAL 102 OK 100 100 - 100 Peak 2887 from cnoeabs.peaks (0.84, 0.23, 22.37 ppm; 3.06 A): 1 out of 12 assignments used, quality = 1.00: * QG2 VAL 102 + QG1 VAL 102 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 12 - QG1 VAL 102 far 0 100 0 - 3.8-4.5 QG2 ILE 23 - QG1 VAL 102 far 0 65 0 - 4.4-4.9 QG1 VAL 103 - QG1 VAL 102 far 0 73 0 - 4.5-4.7 QG2 ILE 11 - QG1 VAL 102 far 0 98 0 - 4.6-5.0 QG2 VAL 25 - QG1 VAL 102 far 0 99 0 - 5.2-6.1 QD1 LEU 51 - QG1 VAL 102 far 0 94 0 - 7.1-7.9 HD2 LYS 98 - QG1 VAL 102 far 0 81 0 - 7.6-9.9 HG LEU 15 - QG1 VAL 102 far 0 100 0 - 8.1-8.5 QD1 LEU 109 - QG1 VAL 102 far 0 100 0 - 8.8-16.1 QD1 LEU 17 - QG1 VAL 102 far 0 100 0 - 9.1-10.0 QD2 LEU 17 - QG1 VAL 102 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2888 from cnoeabs.peaks (8.37, 0.23, 22.37 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 103 + QG1 VAL 102 OK 99 100 100 99 2.1-2.5 7285=88, 2876/3.2=63...(7) H ALA 73 - QG1 VAL 102 far 0 100 0 - 5.7-6.3 H ILE 77 - QG1 VAL 102 far 0 82 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (7.76, 0.84, 22.84 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.4-2.8 7279=89, 7277/2.1=56...(11) H GLN 72 - QG2 VAL 102 far 0 100 0 - 5.3-5.5 HD22 ASN 71 - QG2 VAL 102 far 0 82 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (4.24, 0.84, 22.84 ppm; 3.28 A): 1 out of 5 assignments used, quality = 1.00: * HA VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.3-2.5 3.2=100 HA LEU 109 - QD2 LEU 17 far 0 74 0 - 5.0-16.0 HA3 GLY 106 - QD2 LEU 17 far 0 82 0 - 7.2-11.8 HB THR 74 - QG2 VAL 102 far 0 96 0 - 7.6-7.8 HA ALA 24 - QG2 VAL 102 far 0 99 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (2.19, 0.84, 22.84 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 110 - QD2 LEU 17 far 0 67 0 - 4.9-18.9 HB2 ASN 20 - QD2 LEU 17 far 0 71 0 - 5.1-6.7 HG3 GLN 96 - QG2 VAL 102 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (0.23, 0.84, 22.84 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 102 + QG2 VAL 102 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 98 - QG2 VAL 102 far 0 87 0 - 7.1-8.5 QB ALA 24 - QG2 VAL 102 far 0 79 0 - 7.5-7.7 QB ALA 24 - QD2 LEU 17 far 0 60 0 - 8.5-9.3 QG1 VAL 102 - QD2 LEU 17 far 0 84 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (0.84, 0.84, 22.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 102 + QG2 VAL 102 OK 100 100 - 100 QD2 LEU 17 + QD2 LEU 17 OK 84 84 - 100 Peak 2894 from cnoeabs.peaks (8.37, 0.84, 22.84 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.59: H ASP 18 + QD2 LEU 17 OK 59 63 100 94 2.2-2.9 3.6/447=57, 4.9=45...(8) ! H VAL 103 - QG2 VAL 102 far 0 100 0 - 3.9-4.0 H ALA 73 - QG2 VAL 102 far 0 100 0 - 4.7-5.0 H GLU 110 - QD2 LEU 17 far 0 74 0 - 5.2-15.6 H ILE 77 - QG2 VAL 102 far 0 82 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (8.37, 4.39, 61.97 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 103 + HA VAL 103 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2896 from cnoeabs.peaks (4.39, 4.39, 61.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 103 + HA VAL 103 OK 100 100 - 100 Peak 2897 from cnoeabs.peaks (1.87, 4.39, 61.97 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 103 + HA VAL 103 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 12 - HA VAL 103 far 0 100 0 - 6.6-7.1 HB3 GLN 96 - HA VAL 103 far 0 100 0 - 7.4-8.9 HB VAL 76 - HA VAL 103 far 0 87 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2898 from cnoeabs.peaks (0.87, 4.39, 61.97 ppm; 2.85 A): 2 out of 9 assignments used, quality = 0.99: * QG1 VAL 103 + HA VAL 103 OK 97 100 100 97 2.3-2.4 3.2=70, 2.1/2911=37...(15) QG2 VAL 103 + HA VAL 103 OK 82 87 100 94 2.3-2.4 3.2=70, 2.1/2906=37...(11) QG2 ILE 11 - HA VAL 103 far 0 92 0 - 4.7-5.0 QG2 VAL 102 - HA VAL 103 far 0 73 0 - 5.6-5.7 QD1 LEU 109 - HA VAL 103 far 0 77 0 - 6.9-17.9 QD1 LEU 12 - HA VAL 103 far 0 85 0 - 8.0-8.3 QG2 VAL 25 - HA VAL 103 far 0 87 0 - 9.1-9.5 QG1 VAL 69 - HA VAL 103 far 0 91 0 - 9.7-10.0 HG LEU 15 - HA VAL 103 far 0 77 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 2899 from cnoeabs.peaks (0.90, 4.39, 61.97 ppm; 2.77 A): 2 out of 3 assignments used, quality = 0.99: * QG2 VAL 103 + HA VAL 103 OK 93 100 100 93 2.3-2.4 3.2=65, 2910/3.0=35...(11) QG1 VAL 103 + HA VAL 103 OK 82 87 100 95 2.3-2.4 3.2=65, 2.1/2911=35...(14) QG1 VAL 69 - HA VAL 103 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (8.37, 1.87, 32.73 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 103 + HB VAL 103 OK 100 100 100 100 2.5-2.6 4.0=92, 2910/2.1=80...(10) Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (4.39, 1.87, 32.73 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 103 + HB VAL 103 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 101 - HB VAL 103 far 0 70 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (1.87, 1.87, 32.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 103 + HB VAL 103 OK 100 100 - 100 Peak 2903 from cnoeabs.peaks (0.87, 1.87, 32.73 ppm; 2.64 A): 2 out of 10 assignments used, quality = 1.00: * QG1 VAL 103 + HB VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 103 + HB VAL 103 OK 87 87 100 100 2.1-2.1 2.1=100 QG2 ILE 11 - HB VAL 103 far 0 92 0 - 3.4-3.9 QG2 VAL 102 - HB VAL 103 far 0 73 0 - 6.0-6.1 QD1 LEU 12 - HB VAL 103 far 0 85 0 - 6.4-6.8 QG2 VAL 25 - HB VAL 103 far 0 87 0 - 7.0-7.6 QD1 LEU 109 - HB VAL 103 far 0 77 0 - 8.0-18.2 QG1 VAL 69 - HB VAL 103 far 0 91 0 - 8.3-8.8 HG LEU 15 - HB VAL 103 far 0 77 0 - 8.9-9.4 QD1 LEU 51 - HB VAL 103 far 0 97 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (0.90, 1.87, 32.73 ppm; 2.62 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 103 + HB VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 103 + HB VAL 103 OK 87 87 100 100 2.1-2.1 2.1=100 QG1 VAL 69 - HB VAL 103 far 0 100 0 - 8.3-8.8 QD1 LEU 51 - HB VAL 103 far 0 61 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2905 from cnoeabs.peaks (8.37, 0.87, 20.65 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.64: H VAL 103 + QG2 VAL 103 OK 64 64 100 100 2.1-2.5 7289=100, 2900/2.1=64...(11) ! H VAL 103 - QG1 VAL 103 far 15 100 15 - 3.8-3.8 H GLU 110 - QG1 VAL 103 far 0 94 0 - 6.9-16.7 H GLU 110 - QG2 VAL 103 far 0 55 0 - 8.4-19.3 H ALA 73 - QG2 VAL 103 far 0 62 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2906 from cnoeabs.peaks (4.39, 0.87, 20.65 ppm; 2.87 A): 2 out of 4 assignments used, quality = 0.99: * HA VAL 103 + QG1 VAL 103 OK 97 100 100 97 2.3-2.4 3.2=72, 2899/2.1=33...(14) HA VAL 103 + QG2 VAL 103 OK 60 64 100 94 2.3-2.4 3.2=72, 3.0/7289=35...(10) HA GLU 101 - QG2 VAL 103 far 0 37 0 - 5.2-5.6 HA GLU 101 - QG1 VAL 103 far 0 70 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 2907 from cnoeabs.peaks (1.87, 0.87, 20.65 ppm; 2.69 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 103 + QG1 VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 103 + QG2 VAL 103 OK 64 64 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG2 VAL 103 far 0 62 0 - 4.5-5.1 HB3 LEU 12 - QG1 VAL 103 far 0 100 0 - 6.6-6.9 HB2 GLU 110 - QG1 VAL 103 far 0 91 0 - 6.9-19.2 HB3 GLN 96 - QG1 VAL 103 far 0 100 0 - 7.6-9.1 HB2 GLU 110 - QG2 VAL 103 far 0 52 0 - 8.4-21.6 HB3 GLN 96 - QG2 VAL 103 far 0 63 0 - 8.6-9.7 HB VAL 76 - QG2 VAL 103 far 0 49 0 - 9.1-9.6 HB VAL 76 - QG1 VAL 103 far 0 87 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (0.87, 0.87, 20.65 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * QG1 VAL 103 + QG1 VAL 103 OK 100 100 - 100 QG1 VAL 6 + QG1 VAL 6 OK 58 58 - 100 QG2 VAL 103 + QG2 VAL 103 OK 49 49 - 100 QG2 VAL 6 + QG2 VAL 6 OK 43 43 - 100 Peak 2909 from cnoeabs.peaks (0.90, 0.87, 20.65 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QG1 VAL 103 + QG1 VAL 103 OK 87 87 - 100 QG2 VAL 103 + QG2 VAL 103 OK 64 64 - 100 Reference assignment not found: QG2 VAL 103 - QG1 VAL 103 Peak 2910 from cnoeabs.peaks (8.37, 0.90, 21.00 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.99: * H VAL 103 + QG2 VAL 103 OK 99 100 100 99 2.1-2.5 7290=83, 2900/2.1=54...(11) H VAL 103 - QG1 VAL 103 far 0 64 0 - 3.8-3.8 H GLU 110 - QG1 VAL 103 far 0 55 0 - 6.9-16.7 H GLU 110 - QG2 VAL 103 far 0 94 0 - 8.4-19.3 H ALA 73 - QG2 VAL 103 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (4.39, 0.90, 21.00 ppm; 2.82 A): 2 out of 4 assignments used, quality = 0.97: * HA VAL 103 + QG2 VAL 103 OK 94 100 100 94 2.3-2.4 3.2=69, 3.0/2910=37...(11) HA VAL 103 + QG1 VAL 103 OK 61 64 100 95 2.3-2.4 3.2=69, 2899/2.1=32...(15) HA GLU 101 - QG2 VAL 103 far 0 70 0 - 5.2-5.6 HA GLU 101 - QG1 VAL 103 far 0 37 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (1.87, 0.90, 21.00 ppm; 2.64 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 103 + QG2 VAL 103 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 103 + QG1 VAL 103 OK 64 64 100 100 2.1-2.1 2.1=100 HB3 LEU 12 - QG2 VAL 103 far 0 100 0 - 4.5-5.1 HB3 LEU 12 - QG1 VAL 103 far 0 62 0 - 6.6-6.9 HB2 GLU 110 - QG1 VAL 103 far 0 52 0 - 6.9-19.2 HB3 GLN 96 - QG1 VAL 103 far 0 63 0 - 7.6-9.1 HB2 GLU 110 - QG2 VAL 103 far 0 91 0 - 8.4-21.6 HB3 GLN 96 - QG2 VAL 103 far 0 100 0 - 8.6-9.7 HB VAL 76 - QG2 VAL 103 far 0 87 0 - 9.1-9.6 HB VAL 76 - QG1 VAL 103 far 0 49 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2913 from cnoeabs.peaks (0.87, 0.90, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 103 + QG2 VAL 103 OK 87 87 - 100 QG1 VAL 103 + QG1 VAL 103 OK 64 64 - 100 Reference assignment not found: QG1 VAL 103 - QG2 VAL 103 Peak 2914 from cnoeabs.peaks (0.90, 0.90, 21.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 103 + QG2 VAL 103 OK 100 100 - 100 QG1 VAL 103 + QG1 VAL 103 OK 49 49 - 100 Peak 2915 from cnoeabs.peaks (5.25, 5.25, 57.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 104 + HA PHE 104 OK 100 100 - 100 Peak 2916 from cnoeabs.peaks (2.93, 5.25, 57.13 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + HA PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 104 + HA PHE 104 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (2.94, 5.25, 57.13 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + HA PHE 104 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 PHE 104 + HA PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (7.17, 5.25, 57.13 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 104 + HA PHE 104 OK 100 100 100 100 2.9-3.1 3.7=100 HD1 TRP 16 - HA PHE 104 far 0 94 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2921 from cnoeabs.peaks (8.86, 5.25, 57.13 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: * H SER 105 + HA PHE 104 OK 99 100 100 99 2.2-2.4 7292=95, 3.0/10731=35...(8) H LEU 15 - HA PHE 104 far 0 79 0 - 5.4-5.8 H LYS 13 - HA PHE 104 far 0 99 0 - 7.0-7.4 H GLU 101 - HA PHE 104 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (5.25, 2.93, 40.59 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 104 + HB2 PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (2.93, 2.93, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 92 92 - 100 Peak 2924 from cnoeabs.peaks (2.94, 2.93, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 93 93 - 100 Reference assignment not found: HB3 PHE 104 - HB2 PHE 104 Peak 2925 from cnoeabs.peaks (7.17, 2.93, 40.59 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.4-2.5 2.5=100 QD PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.3-2.4 2.5=100 HD21 ASN 85 - HB3 ASP 82 far 0 53 0 - 4.3-7.0 HD1 TRP 16 - HB3 PHE 104 far 0 94 0 - 7.4-8.3 HD1 TRP 16 - HB2 PHE 104 far 0 94 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2928 from cnoeabs.peaks (8.86, 2.93, 40.59 ppm; 4.79 A): 2 out of 8 assignments used, quality = 1.00: H SER 105 + HB3 PHE 104 OK 100 100 100 100 2.4-3.3 4.4=100 * H SER 105 + HB2 PHE 104 OK 100 100 100 100 3.7-4.4 4.4=100 H TRP 80 - HB3 ASP 82 far 4 84 5 - 4.9-5.9 H LEU 15 - HB3 PHE 104 far 0 79 0 - 6.6-7.2 H LEU 15 - HB2 PHE 104 far 0 79 0 - 8.0-8.5 H GLU 101 - HB2 PHE 104 far 0 99 0 - 8.8-9.7 H LYS 13 - HB2 PHE 104 far 0 99 0 - 9.4-9.8 H LYS 13 - HB3 PHE 104 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (5.25, 2.94, 40.59 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.5-2.6 3.0=100 HA PHE 104 + HB2 PHE 104 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (2.93, 2.94, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 93 93 - 100 Reference assignment not found: HB2 PHE 104 - HB3 PHE 104 Peak 2931 from cnoeabs.peaks (2.94, 2.94, 40.59 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 104 + HB3 PHE 104 OK 100 100 - 100 HB2 PHE 104 + HB2 PHE 104 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 94 94 - 100 Peak 2932 from cnoeabs.peaks (7.17, 2.94, 40.59 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 104 + HB3 PHE 104 OK 100 100 100 100 2.3-2.4 2.5=100 QD PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.4-2.5 2.5=100 HD21 ASN 85 - HB3 ASP 82 far 0 53 0 - 4.3-7.0 HD1 TRP 16 - HB3 PHE 104 far 0 94 0 - 7.4-8.3 HD1 TRP 16 - HB2 PHE 104 far 0 94 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (8.86, 2.94, 40.59 ppm; 4.79 A): 2 out of 8 assignments used, quality = 1.00: * H SER 105 + HB3 PHE 104 OK 100 100 100 100 2.4-3.3 4.4=100 H SER 105 + HB2 PHE 104 OK 100 100 100 100 3.7-4.4 4.4=100 H TRP 80 - HB3 ASP 82 far 4 85 5 - 4.9-5.9 H LEU 15 - HB3 PHE 104 far 0 79 0 - 6.6-7.2 H LEU 15 - HB2 PHE 104 far 0 79 0 - 8.0-8.5 H GLU 101 - HB2 PHE 104 far 0 99 0 - 8.8-9.7 H LYS 13 - HB2 PHE 104 far 0 98 0 - 9.4-9.8 H LYS 13 - HB3 PHE 104 far 0 99 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (8.86, 4.67, 57.38 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * H SER 105 + HA SER 105 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 15 - HA SER 105 far 0 79 0 - 7.4-8.5 H LYS 13 - HA SER 105 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (4.67, 4.67, 57.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 105 + HA SER 105 OK 100 100 - 100 Peak 2938 from cnoeabs.peaks (3.81, 4.67, 57.38 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HB2 SER 105 + HA SER 105 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 105 + HA SER 105 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 SER 107 - HA SER 105 far 0 63 0 - 6.0-9.2 HB3 TRP 16 - HA SER 105 far 0 71 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (3.81, 4.67, 57.38 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HB3 SER 105 + HA SER 105 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 SER 105 + HA SER 105 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 SER 107 - HA SER 105 far 0 65 0 - 6.0-9.2 HB3 TRP 16 - HA SER 105 far 0 70 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (8.66, 4.67, 57.38 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 106 + HA SER 105 OK 100 100 100 100 2.1-2.5 3.6=100 H PHE 104 - HA SER 105 far 6 61 10 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.99: H SER 105 + HB3 SER 105 OK 94 100 100 94 2.3-2.8 3.9=86, 2921/10730=23...(7) * H SER 105 + HB2 SER 105 OK 81 100 90 89 2.4-3.9 3.9=86, 4.6/2945=15...(5) H LEU 15 - HB3 SER 105 far 0 79 0 - 5.2-6.6 H LEU 15 - HB2 SER 105 far 0 79 0 - 6.3-8.0 H LYS 13 - HB2 SER 105 far 0 99 0 - 8.4-11.6 H LYS 13 - HB3 SER 105 far 0 98 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2942 from cnoeabs.peaks (4.67, 3.81, 64.55 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 105 + HB2 SER 105 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 105 + HB3 SER 105 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 108 - HB2 SER 105 far 0 93 0 - 5.6-12.1 HA ASN 108 - HB3 SER 105 far 0 93 0 - 6.8-12.1 Violated in 0 structures by 0.00 A. Peak 2943 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 Peak 2944 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Reference assignment not found: HB3 SER 105 - HB2 SER 105 Peak 2945 from cnoeabs.peaks (8.66, 3.81, 64.55 ppm; 4.50 A increased from 4.00 A): 2 out of 4 assignments used, quality = 1.00: H GLY 106 + HB3 SER 105 OK 97 100 100 97 3.5-4.4 4.5=96, 4.6/2941=29 * H GLY 106 + HB2 SER 105 OK 97 100 100 97 2.1-4.5 4.5=96, 4.6/2941=25 H PHE 104 - HB2 SER 105 far 0 61 0 - 5.1-7.1 H PHE 104 - HB3 SER 105 far 0 61 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (8.86, 3.81, 64.55 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.99: * H SER 105 + HB3 SER 105 OK 94 100 100 94 2.3-2.8 3.9=86, 2921/10730=23...(7) H SER 105 + HB2 SER 105 OK 81 100 90 89 2.4-3.9 3.9=86, 4.6/2950=15...(5) H LEU 15 - HB3 SER 105 far 0 79 0 - 5.2-6.6 H LEU 15 - HB2 SER 105 far 0 79 0 - 6.3-8.0 H LYS 13 - HB2 SER 105 far 0 98 0 - 8.4-11.6 H LYS 13 - HB3 SER 105 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2947 from cnoeabs.peaks (4.67, 3.81, 64.55 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HA SER 105 + HB3 SER 105 OK 100 100 100 100 2.4-3.0 3.0=100 HA SER 105 + HB2 SER 105 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 108 - HB2 SER 105 far 0 93 0 - 5.6-12.1 HA ASN 108 - HB3 SER 105 far 0 93 0 - 6.8-12.1 Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Reference assignment not found: HB2 SER 105 - HB3 SER 105 Peak 2949 from cnoeabs.peaks (3.81, 3.81, 64.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 105 + HB3 SER 105 OK 100 100 - 100 HB2 SER 105 + HB2 SER 105 OK 100 100 - 100 Peak 2950 from cnoeabs.peaks (8.66, 3.81, 64.55 ppm; 4.50 A increased from 4.00 A): 2 out of 4 assignments used, quality = 1.00: * H GLY 106 + HB3 SER 105 OK 97 100 100 97 3.5-4.4 4.5=96, 4.6/2946=29 H GLY 106 + HB2 SER 105 OK 97 100 100 97 2.1-4.5 4.5=96, 4.6/2946=25 H PHE 104 - HB2 SER 105 far 0 61 0 - 5.1-7.1 H PHE 104 - HB3 SER 105 far 0 61 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (4.00, 4.00, 44.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 106 + HA2 GLY 106 OK 100 100 - 100 Peak 2956 from cnoeabs.peaks (4.00, 4.23, 44.81 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 106 + HA3 GLY 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 93 - HA3 GLY 106 far 0 100 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 2957 from cnoeabs.peaks (4.23, 4.23, 44.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 106 + HA3 GLY 106 OK 100 100 - 100 Peak 2960 from cnoeabs.peaks (4.48, 4.48, 57.97 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA SER 107 + HA SER 107 OK 100 100 - 100 HA SER 4 + HA SER 4 OK 97 97 - 100 HA SER 9 + HA SER 9 OK 95 95 - 100 HA VAL 21 + HA VAL 21 OK 26 26 - 100 Peak 2961 from cnoeabs.peaks (3.89, 4.48, 57.97 ppm; 2.72 A): 2 out of 7 assignments used, quality = 0.77: * HB2 SER 107 + HA SER 107 OK 55 100 65 84 2.4-3.0 3.0=72, 1.8/2970=37...(4) HB3 SER 4 + HA SER 4 OK 49 82 80 74 2.3-3.0 3.0=73, ~2970=3 HA ILE 61 - HA SER 9 far 0 97 0 - 8.1-8.5 HD3 PRO 43 - HA VAL 21 far 0 31 0 - 8.1-8.4 HA3 GLY 30 - HA SER 9 far 0 78 0 - 9.0-9.2 HA GLN 81 - HA VAL 21 far 0 31 0 - 9.2-10.3 HA VAL 69 - HA SER 9 far 0 76 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (3.85, 4.48, 57.97 ppm; 2.68 A): 2 out of 10 assignments used, quality = 0.72: HB3 SER 4 + HA SER 4 OK 52 92 80 70 2.3-3.0 3.0=70 * HB3 SER 107 + HA SER 107 OK 42 100 50 83 2.3-3.0 3.0=69, 1.8/2965=37...(4) HB2 SER 105 - HA SER 107 far 0 63 0 - 5.7-9.0 HB3 SER 105 - HA SER 107 far 0 65 0 - 6.7-8.5 HD3 PRO 43 - HA VAL 21 far 0 44 0 - 8.1-8.4 HB3 SER 105 - HA VAL 21 far 0 25 0 - 8.2-9.7 HB3 SER 107 - HA VAL 21 far 0 48 0 - 9.0-19.3 HB2 SER 105 - HA VAL 21 far 0 24 0 - 9.1-11.2 HA GLN 81 - HA VAL 21 far 0 44 0 - 9.2-10.3 HA VAL 69 - HA SER 9 far 0 93 0 - 9.6-9.9 Violated in 1 structures by 0.00 A. Peak 2965 from cnoeabs.peaks (4.48, 3.89, 63.96 ppm; 2.98 A): 2 out of 3 assignments used, quality = 0.98: * HA SER 107 + HB2 SER 107 OK 97 100 100 97 2.4-3.0 3.0=95, 2962/1.8=34...(4) HA SER 4 + HB3 SER 4 OK 47 48 100 97 2.3-3.0 3.0=96, ~2962=7, ~2961=6 HA TRP 60 - HB3 SER 4 far 0 34 0 - 7.6-18.5 Violated in 0 structures by 0.00 A. Peak 2966 from cnoeabs.peaks (3.89, 3.89, 63.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 SER 107 + HB2 SER 107 OK 100 100 - 100 HB3 SER 4 + HB3 SER 4 OK 37 37 - 100 Peak 2967 from cnoeabs.peaks (3.85, 3.89, 63.96 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 SER 107 + HB2 SER 107 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 105 - HB2 SER 107 far 0 63 0 - 4.2-10.5 HB3 SER 105 - HB2 SER 107 far 0 65 0 - 5.4-9.7 Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (4.48, 3.85, 63.96 ppm; 2.97 A): 2 out of 4 assignments used, quality = 0.99: * HA SER 107 + HB3 SER 107 OK 97 100 100 97 2.3-3.0 3.0=94, 2961/1.8=40...(4) HA SER 4 + HB3 SER 4 OK 54 56 100 96 2.3-3.0 3.0=95, ~2962=7, ~2961=6 HA TRP 60 - HB3 SER 4 far 0 40 0 - 7.6-18.5 HA VAL 21 - HB3 SER 107 far 0 68 0 - 9.0-19.3 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (3.89, 3.85, 63.96 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 SER 107 + HB3 SER 107 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 61 - HB3 SER 4 far 0 57 0 - 8.7-19.9 HA3 GLY 30 - HB3 SER 4 far 0 42 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (3.85, 3.85, 63.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 SER 107 + HB3 SER 107 OK 100 100 - 100 HB3 SER 4 + HB3 SER 4 OK 52 52 - 100 Peak 2975 from cnoeabs.peaks (4.69, 4.69, 53.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 108 + HA ASN 108 OK 100 100 - 100 Peak 2976 from cnoeabs.peaks (2.78, 4.69, 53.02 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.97: * HB2 ASN 108 + HA ASN 108 OK 97 100 100 97 2.3-3.0 3.0=96, 10734/10736=21 HB2 ASP 18 - HA ASN 108 far 0 73 0 - 8.0-22.0 HB3 ASP 18 - HA ASN 108 far 0 68 0 - 9.0-23.5 Violated in 2 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (2.83, 4.69, 53.02 ppm; 3.13 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HA ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (8.13, 4.69, 53.02 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + HA ASN 108 OK 100 100 100 100 2.4-3.6 3.6=100 H HIS 111 - HA ASN 108 far 0 99 0 - 4.4-9.6 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (4.69, 2.78, 38.41 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 105 - HB2 ASN 108 far 0 93 0 - 4.3-12.7 HA TRP 16 - HB2 ASN 108 far 0 91 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (2.78, 2.78, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 108 + HB2 ASN 108 OK 100 100 - 100 Peak 2984 from cnoeabs.peaks (2.83, 2.78, 38.41 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HB2 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2985 from cnoeabs.peaks (7.64, 2.78, 38.41 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.1-3.7 3.5=100 HD21 ASN 20 - HB2 ASN 108 far 0 100 0 - 9.0-26.1 Violated in 0 structures by 0.00 A. Peak 2986 from cnoeabs.peaks (6.96, 2.78, 38.41 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 108 + HB2 ASN 108 OK 100 100 100 100 2.5-4.1 3.5=100 QE PHE 41 - HB2 ASN 108 far 0 98 0 - 8.2-21.1 H LEU 17 - HB2 ASN 108 far 0 71 0 - 8.6-19.4 Violated in 0 structures by 0.00 A. Peak 2989 from cnoeabs.peaks (4.69, 2.83, 38.41 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA SER 105 - HB3 ASN 108 far 0 93 0 - 4.6-11.9 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (2.78, 2.83, 38.41 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 108 + HB3 ASN 108 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 18 - HB3 ASN 108 far 0 73 0 - 9.0-23.3 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (2.83, 2.83, 38.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 108 + HB3 ASN 108 OK 100 100 - 100 Peak 2992 from cnoeabs.peaks (7.64, 2.83, 38.41 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2993 from cnoeabs.peaks (6.96, 2.83, 38.41 ppm; 5.09 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 108 + HB3 ASN 108 OK 100 100 100 100 2.3-4.1 3.5=100 QE PHE 41 - HB3 ASN 108 far 0 98 0 - 8.5-21.7 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (8.13, 4.26, 55.02 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 109 + HA LEU 109 OK 100 100 100 100 2.8-2.9 3.0=100 H HIS 111 - HA LEU 109 far 5 99 5 - 3.4-6.6 H LYS 52 - HA ALA 47 far 0 35 0 - 6.5-7.0 HE3 TRP 42 - HA ALA 47 far 0 35 0 - 6.7-6.7 Violated in 0 structures by 0.00 A. Peak 2996 from cnoeabs.peaks (4.26, 4.26, 55.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 109 + HA LEU 109 OK 100 100 - 100 HA ALA 47 + HA ALA 47 OK 42 42 - 100 Peak 2997 from cnoeabs.peaks (1.48, 4.26, 55.02 ppm; 3.01 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 109 + HA LEU 109 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 45 - HA ALA 47 far 0 64 0 - 4.2-4.5 HB3 LEU 51 - HA ALA 47 far 0 65 0 - 5.3-6.1 HB ILE 77 - HA ALA 47 far 0 60 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 2998 from cnoeabs.peaks (1.55, 4.26, 55.02 ppm; 2.84 A): 2 out of 7 assignments used, quality = 0.95: * HB3 LEU 109 + HA LEU 109 OK 93 100 95 98 2.4-3.0 3.0=84, 3.1/3001=34...(11) HG LEU 109 + HA LEU 109 OK 26 92 30 93 2.3-4.3 3.7=46, 2.1/3001=44...(12) QB ALA 73 - HA ALA 47 far 0 44 0 - 6.6-6.9 HG13 ILE 77 - HA ALA 47 far 0 58 0 - 7.5-7.9 HG2 ARG 44 - HA ALA 47 far 0 58 0 - 9.6-11.0 HG3 ARG 44 - HA ALA 47 far 0 60 0 - 9.8-11.1 HG LEU 12 - HA ALA 47 far 0 48 0 - 10.0-10.4 Violated in 1 structures by 0.00 A. Peak 2999 from cnoeabs.peaks (1.53, 4.26, 55.02 ppm; 2.84 A): 2 out of 7 assignments used, quality = 0.89: HB3 LEU 109 + HA LEU 109 OK 85 92 95 98 2.4-3.0 3.0=84, 3.1/3001=34...(11) * HG LEU 109 + HA LEU 109 OK 28 100 30 94 2.3-4.3 3.7=46, 2.1/3001=44...(12) QB ALA 73 - HA ALA 47 far 0 64 0 - 6.6-6.9 HG13 ILE 77 - HA ALA 47 far 0 34 0 - 7.5-7.9 HG2 ARG 44 - HA ALA 47 far 0 34 0 - 9.6-11.0 HG3 ARG 44 - HA ALA 47 far 0 36 0 - 9.8-11.1 HG LEU 12 - HA ALA 47 far 0 65 0 - 10.0-10.4 Violated in 1 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (0.75, 4.26, 55.02 ppm; 3.38 A increased from 2.70 A): 2 out of 4 assignments used, quality = 0.91: * QD2 LEU 109 + HA LEU 109 OK 74 100 75 99 3.4-3.7 2.1/3001=63, 4.0=61...(11) QD1 ILE 23 + HA ALA 47 OK 65 67 100 97 3.1-3.4 8303/2.1=68, 8744/3.6=37...(10) HG2 LYS 52 - HA ALA 47 far 0 33 0 - 7.4-9.1 QG2 VAL 69 - HA ALA 47 far 0 50 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (0.84, 4.26, 55.02 ppm; 3.48 A increased from 3.28 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 109 + HA LEU 109 OK 100 100 100 100 2.0-3.5 3036=94, 3037/3.0=68...(12) QG2 ILE 23 - HA ALA 47 far 0 34 0 - 5.0-5.3 QD2 LEU 17 - HA LEU 109 far 0 100 0 - 5.0-16.0 QD1 LEU 51 - HA ALA 47 far 0 60 0 - 6.2-6.4 QD1 LEU 17 - HA LEU 109 far 0 100 0 - 6.3-17.7 HG LEU 15 - HA LEU 109 far 0 100 0 - 7.1-15.9 QG2 VAL 25 - HA ALA 47 far 0 66 0 - 7.2-7.5 QD1 LEU 12 - HA ALA 47 far 0 66 0 - 7.2-7.7 QG1 VAL 103 - HA LEU 109 far 0 77 0 - 7.8-15.6 QD1 LEU 17 - HA ALA 47 far 0 66 0 - 9.3-10.2 Violated in 2 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (8.36, 4.26, 55.02 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.95: * H GLU 110 + HA LEU 109 OK 95 100 95 100 2.4-3.5 7357=100, 7358/3.0=43...(7) H ASP 53 - HA ALA 47 far 0 45 0 - 7.6-8.5 H ILE 77 - HA ALA 47 far 0 64 0 - 9.5-9.9 Violated in 1 structures by 0.01 A. Peak 3003 from cnoeabs.peaks (8.13, 1.48, 42.04 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.3-3.8 4.0=100 H HIS 111 - HB2 LEU 109 far 0 99 0 - 4.7-7.5 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (4.26, 1.48, 42.04 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 106 - HB2 LEU 109 far 0 84 0 - 5.1-11.3 Violated in 0 structures by 0.00 A. Peak 3005 from cnoeabs.peaks (1.48, 1.48, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 109 + HB2 LEU 109 OK 100 100 - 100 Peak 3006 from cnoeabs.peaks (1.55, 1.48, 42.04 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 109 + HB2 LEU 109 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 109 - HB2 LEU 109 far 5 92 5 - 2.3-3.0 Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (1.53, 1.48, 42.04 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.92: HB3 LEU 109 + HB2 LEU 109 OK 92 92 100 100 1.8-1.8 1.8=100 ! HG LEU 109 - HB2 LEU 109 far 5 100 5 - 2.3-3.0 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (0.75, 1.48, 42.04 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.6-3.2 3.1=100 QD1 ILE 11 - HB2 LEU 109 far 0 98 0 - 9.2-21.7 Violated in 0 structures by 0.00 A. Peak 3009 from cnoeabs.peaks (0.84, 1.48, 42.04 ppm; 2.94 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 109 + HB2 LEU 109 OK 100 100 100 100 2.0-2.5 3037=100, 3001/3.0=38...(10) QD2 LEU 17 - HB2 LEU 109 far 0 100 0 - 3.2-16.7 QD1 LEU 17 - HB2 LEU 109 far 0 100 0 - 4.5-18.7 HG LEU 15 - HB2 LEU 109 far 0 100 0 - 5.5-17.3 QG1 VAL 103 - HB2 LEU 109 far 0 77 0 - 6.2-16.0 QG2 ILE 11 - HB2 LEU 109 far 0 99 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (8.36, 1.48, 42.04 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HB2 LEU 109 OK 100 100 100 100 3.0-3.9 4.2=100 Violated in 0 structures by 0.00 A. Peak 3011 from cnoeabs.peaks (8.13, 1.55, 42.04 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.7-3.9 4.0=100 H HIS 111 - HB3 LEU 109 far 5 99 5 - 3.8-6.2 Violated in 0 structures by 0.00 A. Peak 3012 from cnoeabs.peaks (4.26, 1.55, 42.04 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 106 - HB3 LEU 109 far 0 84 0 - 5.2-12.8 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (1.48, 1.55, 42.04 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 109 + HB3 LEU 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 13 - HB3 LEU 109 far 0 100 0 - 8.0-20.5 HD2 LYS 13 - HB3 LEU 109 far 0 100 0 - 8.2-19.7 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (1.55, 1.55, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 109 + HB3 LEU 109 OK 100 100 - 100 Peak 3015 from cnoeabs.peaks (1.53, 1.55, 42.04 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 LEU 109 + HB3 LEU 109 OK 92 92 - 100 Reference assignment not found: HG LEU 109 - HB3 LEU 109 Peak 3016 from cnoeabs.peaks (0.75, 1.55, 42.04 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 109 + HB3 LEU 109 OK 100 100 100 100 2.0-2.5 3.1=100 QD1 ILE 11 - HB3 LEU 109 far 0 98 0 - 8.6-22.3 Violated in 0 structures by 0.00 A. Peak 3017 from cnoeabs.peaks (0.84, 1.55, 42.04 ppm; 3.31 A increased from 2.94 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 109 + HB3 LEU 109 OK 100 100 100 100 3.1-3.2 3.1=100 QD2 LEU 17 - HB3 LEU 109 far 0 100 0 - 3.5-16.1 QD1 LEU 17 - HB3 LEU 109 far 0 100 0 - 4.5-18.0 QG1 VAL 103 - HB3 LEU 109 far 0 77 0 - 5.7-16.6 HG LEU 15 - HB3 LEU 109 far 0 100 0 - 7.1-16.3 QG2 ILE 11 - HB3 LEU 109 far 0 99 0 - 9.1-21.5 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (8.36, 1.55, 42.04 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HB3 LEU 109 OK 100 100 100 100 2.0-2.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 3019 from cnoeabs.peaks (8.13, 1.53, 26.70 ppm; 4.52 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 109 + HG LEU 109 OK 100 100 100 100 2.6-4.3 7349/3.0=79, 7351/3.0=74...(10) H HIS 111 - HG LEU 109 far 5 99 5 - 4.6-8.5 H LYS 52 - HG LEU 36 far 0 30 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (4.26, 1.53, 26.70 ppm; 4.30 A increased from 3.44 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 109 + HG LEU 109 OK 100 100 100 100 2.3-4.3 3.7=100 HA3 GLY 106 - HG LEU 109 far 4 84 5 - 3.2-12.3 HA VAL 102 - HG LEU 12 far 0 93 0 - 4.6-5.0 HA ALA 24 - HG LEU 12 far 0 99 0 - 5.7-6.0 HA ALA 24 - HG LEU 36 far 0 58 0 - 8.2-8.5 HA SER 38 - HG LEU 36 far 0 49 0 - 8.3-8.5 HA SER 38 - HG LEU 109 far 0 92 0 - 9.3-25.7 HA ALA 47 - HG LEU 12 far 0 72 0 - 10.0-10.4 HA ILE 28 - HG LEU 36 far 0 57 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3021 from cnoeabs.peaks (1.48, 1.53, 26.70 ppm; 3.00 A increased from 2.40 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 109 + HG LEU 109 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 36 + HG LEU 36 OK 50 50 100 100 3.0-3.0 3.0=100 HG3 LYS 58 - HG LEU 36 far 0 56 0 - 5.2-5.6 HD2 LYS 13 - HG LEU 12 far 0 100 0 - 6.6-7.4 QB ALA 57 - HG LEU 36 far 0 32 0 - 6.8-7.2 HD2 LYS 13 - HG LEU 109 far 0 100 0 - 7.2-20.5 HD3 LYS 13 - HG LEU 12 far 0 100 0 - 7.4-7.8 HD3 LYS 13 - HG LEU 109 far 0 100 0 - 7.4-21.6 HB3 LEU 51 - HG LEU 12 far 0 99 0 - 8.3-8.7 HB ILE 77 - HG LEU 12 far 0 94 0 - 9.2-9.5 HB3 LEU 51 - HG LEU 36 far 0 58 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (1.55, 1.53, 26.70 ppm; diagonal): 3 out of 3 assignments used, quality = 0.99: HG LEU 109 + HG LEU 109 OK 92 92 - 100 HG LEU 12 + HG LEU 12 OK 81 81 - 100 HG LEU 36 + HG LEU 36 OK 56 56 - 100 Reference assignment not found: HB3 LEU 109 - HG LEU 109 Peak 3023 from cnoeabs.peaks (1.53, 1.53, 26.70 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 109 + HG LEU 109 OK 100 100 - 100 HG LEU 12 + HG LEU 12 OK 99 99 - 100 HG LEU 36 + HG LEU 36 OK 37 37 - 100 Peak 3024 from cnoeabs.peaks (0.75, 1.53, 26.70 ppm; 2.79 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 109 + HG LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 36 + HG LEU 36 OK 32 32 100 100 2.1-2.1 2.1=100 QD1 ILE 23 - HG LEU 12 far 0 100 0 - 4.8-5.2 HB3 LEU 55 - HG LEU 36 far 0 53 0 - 6.1-6.7 QG2 VAL 69 - HG LEU 12 far 0 84 0 - 6.6-6.9 QG2 VAL 69 - HG LEU 36 far 0 44 0 - 6.7-7.0 QD1 ILE 11 - HG LEU 12 far 0 97 0 - 7.9-8.0 QG2 VAL 29 - HG LEU 36 far 0 40 0 - 8.1-8.2 QD2 LEU 36 - HG LEU 12 far 0 64 0 - 8.3-8.8 QD1 ILE 11 - HG LEU 109 far 0 98 0 - 8.5-23.3 QD1 ILE 11 - HG LEU 36 far 0 55 0 - 9.1-9.4 QD1 ILE 23 - HG LEU 36 far 0 59 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3025 from cnoeabs.peaks (0.84, 1.53, 26.70 ppm; 2.65 A): 2 out of 19 assignments used, quality = 1.00: * QD1 LEU 109 + HG LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 12 + HG LEU 12 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 17 - HG LEU 109 far 5 100 5 - 1.9-15.8 QG2 VAL 25 - HG LEU 12 far 0 99 0 - 3.5-4.0 QD1 LEU 17 - HG LEU 109 far 0 100 0 - 3.6-18.0 QG2 VAL 102 - HG LEU 12 far 0 100 0 - 4.0-4.3 QG2 ILE 23 - HG LEU 12 far 0 60 0 - 4.2-4.5 QG1 VAL 103 - HG LEU 109 far 0 77 0 - 4.5-17.3 QD1 LEU 51 - HG LEU 36 far 0 52 0 - 5.1-5.5 QG2 VAL 25 - HG LEU 36 far 0 58 0 - 5.4-5.9 QG2 ILE 11 - HG LEU 12 far 0 98 0 - 5.6-5.7 QD1 LEU 51 - HG LEU 12 far 0 94 0 - 5.7-6.4 HG LEU 15 - HG LEU 109 far 0 100 0 - 6.4-16.7 QG1 VAL 103 - HG LEU 12 far 0 76 0 - 6.6-7.0 QD1 LEU 12 - HG LEU 36 far 0 58 0 - 8.1-8.6 QG2 ILE 11 - HG LEU 109 far 0 99 0 - 8.5-22.3 QG2 VAL 6 - HG LEU 36 far 0 59 0 - 9.4-12.1 QG2 ILE 11 - HG LEU 36 far 0 56 0 - 9.7-9.9 QG1 VAL 6 - HG LEU 36 far 0 59 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (8.36, 1.53, 26.70 ppm; 5.05 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 110 + HG LEU 109 OK 100 100 100 100 3.3-5.0 7358/3.0=88, 7357/3.7=86...(6) H VAL 103 + HG LEU 12 OK 47 93 100 51 4.5-4.9 10856/3.0=37, 4.3/10207=21 H ALA 73 - HG LEU 12 far 0 84 0 - 5.8-6.0 H ILE 77 - HG LEU 12 far 0 98 0 - 7.7-8.0 H VAL 103 - HG LEU 109 far 0 94 0 - 9.6-23.5 H ASP 53 - HG LEU 36 far 0 40 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (4.26, 0.75, 23.00 ppm; 2.91 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 106 - QD2 LEU 109 far 4 84 5 - 2.1-11.7 ! HA LEU 109 - QD2 LEU 109 far 0 100 0 - 3.4-3.7 HA SER 38 - QD2 LEU 109 far 0 92 0 - 9.2-21.3 Violated in 19 structures by 0.53 A. Peak 3029 from cnoeabs.peaks (1.48, 0.75, 23.00 ppm; 3.26 A increased from 2.90 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.6-3.2 3.1=100 HD2 LYS 13 - QD2 LEU 109 far 0 100 0 - 6.4-18.3 HD3 LYS 13 - QD2 LEU 109 far 0 100 0 - 6.7-19.1 QB ALA 45 - QD2 LEU 109 far 0 99 0 - 8.5-22.3 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (1.55, 0.75, 23.00 ppm; 2.75 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 109 + QD2 LEU 109 OK 94 100 100 94 2.0-2.5 3.1=68, ~3037=30...(10) HG LEU 109 + QD2 LEU 109 OK 92 92 100 100 2.1-2.1 2.1=100 HG3 ARG 44 - QD2 LEU 109 far 0 96 0 - 9.4-25.1 Violated in 0 structures by 0.00 A. Peak 3031 from cnoeabs.peaks (1.53, 0.75, 23.00 ppm; 2.75 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 109 + QD2 LEU 109 OK 87 92 100 94 2.0-2.5 3.1=68, ~3037=30...(10) HG3 ARG 44 - QD2 LEU 109 far 0 65 0 - 9.4-25.1 Violated in 0 structures by 0.00 A. Peak 3032 from cnoeabs.peaks (0.75, 0.75, 23.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 109 + QD2 LEU 109 OK 100 100 - 100 Peak 3033 from cnoeabs.peaks (0.84, 0.75, 23.00 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 109 + QD2 LEU 109 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 17 - QD2 LEU 109 far 0 100 0 - 3.1-15.7 QD2 LEU 17 - QD2 LEU 109 far 0 100 0 - 3.1-13.9 QG1 VAL 103 - QD2 LEU 109 far 0 77 0 - 4.7-15.4 HG LEU 15 - QD2 LEU 109 far 0 100 0 - 5.0-14.5 QG2 ILE 11 - QD2 LEU 109 far 0 99 0 - 8.3-19.6 QG2 ILE 23 - QD2 LEU 109 far 0 61 0 - 8.7-18.2 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (8.13, 0.84, 24.66 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 109 + QD1 LEU 109 OK 100 100 100 100 1.9-3.0 4.7=100 H HIS 111 - QD1 LEU 109 far 0 99 0 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 3036 from cnoeabs.peaks (4.26, 0.84, 24.66 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.0-3.5 3001=100, 3.0/3037=70...(12) HA3 GLY 106 - QD1 LEU 109 far 4 84 5 - 2.2-9.7 HA SER 38 - QD1 LEU 109 far 0 92 0 - 8.9-20.8 HA ALA 24 - QD1 LEU 109 far 0 100 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.48, 0.84, 24.66 ppm; 2.67 A): 1 out of 4 assignments used, quality = 0.93: * HB2 LEU 109 + QD1 LEU 109 OK 93 100 100 93 2.0-2.5 3009=75, 3.0/3001=31...(10) HD2 LYS 13 - QD1 LEU 109 far 0 100 0 - 7.0-17.0 HD3 LYS 13 - QD1 LEU 109 far 0 100 0 - 7.7-17.8 QB ALA 45 - QD1 LEU 109 far 0 99 0 - 9.9-21.2 Violated in 0 structures by 0.00 A. Peak 3038 from cnoeabs.peaks (1.55, 0.84, 24.66 ppm; 2.51 A): 1 out of 2 assignments used, quality = 0.92: HG LEU 109 + QD1 LEU 109 OK 92 92 100 100 2.1-2.1 2.1=100 ! HB3 LEU 109 - QD1 LEU 109 far 0 100 0 - 3.1-3.2 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (1.53, 0.84, 24.66 ppm; 2.51 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 109 - QD1 LEU 109 far 0 92 0 - 3.1-3.2 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (0.75, 0.84, 24.66 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 109 + QD1 LEU 109 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 ILE 11 - QD1 LEU 109 far 0 98 0 - 8.6-19.1 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (0.84, 0.84, 24.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 109 + QD1 LEU 109 OK 100 100 - 100 Peak 3042 from cnoeabs.peaks (8.36, 0.84, 24.66 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 110 + QD1 LEU 109 OK 100 100 100 100 4.3-4.8 7358/3037=96...(6) H VAL 103 - QD1 LEU 109 far 0 94 0 - 9.3-19.4 Violated in 0 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (8.36, 4.13, 56.71 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 110 + HA GLU 110 OK 100 100 100 100 2.3-2.9 2.9=100 H ASP 53 + HA ASP 53 OK 39 39 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (4.13, 4.13, 56.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 110 + HA GLU 110 OK 100 100 - 100 HA ASP 53 + HA ASP 53 OK 43 43 - 100 Peak 3045 from cnoeabs.peaks (1.89, 4.13, 56.71 ppm; 2.79 A): 2 out of 4 assignments used, quality = 0.93: * HB2 GLU 110 + HA GLU 110 OK 89 100 90 98 2.5-3.0 3.0=82, 3066/3047=40...(15) HB2 GLU 56 + HA ASP 53 OK 36 48 100 75 2.0-2.7 6726/6712=26...(6) HG3 GLU 56 - HA ASP 53 far 6 57 10 - 2.8-4.6 HB2 LEU 17 - HA GLU 110 far 0 73 0 - 7.2-23.2 Violated in 0 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (1.83, 4.13, 56.71 ppm; 3.04 A increased from 2.86 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 110 + HA GLU 110 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLU 56 - HA ASP 53 far 0 58 0 - 3.4-4.2 HB2 LEU 17 - HA GLU 110 far 0 77 0 - 7.2-23.2 Violated in 0 structures by 0.00 A. Peak 3047 from cnoeabs.peaks (2.17, 4.13, 56.71 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.95: * HG2 GLU 110 + HA GLU 110 OK 95 100 95 100 2.0-3.6 3065=93, 1.8/3048=69...(11) HB3 GLU 54 - HA ASP 53 far 0 46 0 - 5.5-5.7 Violated in 1 structures by 0.01 A. Peak 3048 from cnoeabs.peaks (2.09, 4.13, 56.71 ppm; 3.31 A increased from 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 110 + HA GLU 110 OK 100 100 100 100 2.2-3.4 3072=97, 1.8/3047=71...(12) HB2 GLN 49 - HA ASP 53 far 0 34 0 - 7.5-8.7 Violated in 1 structures by 0.00 A. Peak 3049 from cnoeabs.peaks (8.13, 4.13, 56.71 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 111 + HA GLU 110 OK 100 100 100 100 2.1-2.8 3.6=100 H LEU 109 - HA GLU 110 far 0 99 0 - 4.6-5.9 Violated in 0 structures by 0.00 A. Peak 3050 from cnoeabs.peaks (8.36, 1.89, 29.77 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 110 + HB2 GLU 110 OK 95 100 95 100 3.1-3.8 3.6=100 Violated in 1 structures by 0.01 A. Peak 3051 from cnoeabs.peaks (4.13, 1.89, 29.77 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HB2 GLU 110 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (1.89, 1.89, 29.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 110 + HB2 GLU 110 OK 100 100 - 100 Peak 3053 from cnoeabs.peaks (1.83, 1.89, 29.77 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HB2 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 17 - HB2 GLU 110 far 0 77 0 - 9.0-23.4 Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (2.17, 1.89, 29.77 ppm; 3.00 A): 1 out of 1 assignment used, quality = 0.99: * HG2 GLU 110 + HB2 GLU 110 OK 99 100 100 99 2.2-2.8 3.0=99 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (2.09, 1.89, 29.77 ppm; 3.16 A increased from 2.81 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 110 + HB2 GLU 110 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3056 from cnoeabs.peaks (8.13, 1.89, 29.77 ppm; 5.49 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 111 + HB2 GLU 110 OK 100 100 100 100 2.0-4.3 4.7=100 H LEU 109 - HB2 GLU 110 far 5 99 5 - 5.0-7.6 Violated in 0 structures by 0.00 A. Peak 3057 from cnoeabs.peaks (8.36, 1.83, 29.77 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.1-2.9 7365=100, 3071/3062=49...(11) H GLN 89 - HB3 GLN 86 far 0 72 0 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 3058 from cnoeabs.peaks (4.13, 1.83, 29.77 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.89, 1.83, 29.77 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 110 + HB3 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 89 - HB3 GLN 86 far 0 72 0 - 8.7-10.3 HB2 LEU 17 - HB3 GLU 110 far 0 73 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (1.83, 1.83, 29.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HB3 GLU 110 OK 100 100 - 100 HB3 GLN 86 + HB3 GLN 86 OK 99 99 - 100 Peak 3061 from cnoeabs.peaks (2.17, 1.83, 29.77 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 110 + HB3 GLU 110 OK 100 100 100 100 2.6-3.0 3.0=100 HG12 ILE 90 - HB3 GLN 86 far 0 75 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 3062 from cnoeabs.peaks (2.09, 1.83, 29.77 ppm; 2.82 A): 1 out of 1 assignment used, quality = 0.98: * HG3 GLU 110 + HB3 GLU 110 OK 98 100 100 98 2.2-2.8 3074=84, 3048/3.0=37...(9) Violated in 2 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (8.36, 2.17, 36.11 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 110 + HG2 GLU 110 OK 100 100 100 100 3.7-4.3 7366=100, 3071/1.8=80...(8) Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (4.13, 2.17, 36.11 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.95: * HA GLU 110 + HG2 GLU 110 OK 95 100 95 100 2.0-3.6 3047=100, 3048/1.8=72...(11) Violated in 1 structures by 0.01 A. Peak 3066 from cnoeabs.peaks (1.89, 2.17, 36.11 ppm; 2.74 A increased from 2.58 A): 1 out of 2 assignments used, quality = 0.97: * HB2 GLU 110 + HG2 GLU 110 OK 97 100 100 97 2.2-2.8 3054=76, 3.0/3047=35...(9) HB2 LEU 17 - HG2 GLU 110 far 0 73 0 - 6.8-24.6 Violated in 2 structures by 0.01 A. Peak 3067 from cnoeabs.peaks (1.83, 2.17, 36.11 ppm; 3.06 A increased from 2.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HG2 GLU 110 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 17 - HG2 GLU 110 far 0 77 0 - 6.8-24.6 Violated in 0 structures by 0.00 A. Peak 3068 from cnoeabs.peaks (2.17, 2.17, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 110 + HG2 GLU 110 OK 100 100 - 100 Peak 3069 from cnoeabs.peaks (2.09, 2.17, 36.11 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 110 + HG2 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (8.36, 2.09, 36.11 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.95: * H GLU 110 + HG3 GLU 110 OK 95 100 95 100 2.4-4.2 7367=94, 7365/3062=77...(8) Violated in 1 structures by 0.01 A. Peak 3072 from cnoeabs.peaks (4.13, 2.09, 36.11 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.2-3.4 3048=100, 3047/1.8=73...(12) Violated in 1 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (1.89, 2.09, 36.11 ppm; 3.12 A increased from 2.77 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 17 - HG3 GLU 110 far 0 73 0 - 8.1-23.6 Violated in 0 structures by 0.00 A. Peak 3074 from cnoeabs.peaks (1.83, 2.09, 36.11 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 110 + HG3 GLU 110 OK 100 100 100 100 2.2-2.8 3062=100, 3.0/3048=42...(9) HB2 LEU 17 - HG3 GLU 110 far 0 77 0 - 8.1-23.6 Violated in 0 structures by 0.00 A. Peak 3075 from cnoeabs.peaks (2.17, 2.09, 36.11 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 110 + HG3 GLU 110 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (2.09, 2.09, 36.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 110 + HG3 GLU 110 OK 100 100 - 100 Peak 3139 from cnoeabs.peaks (4.53, 4.53, 55.95 ppm; diagonal): 1 out of 1 assignment used, quality = 0.55: HA GLN 19 + HA GLN 19 OK 55 55 - 100 Peak 3141 from cnoeabs.peaks (2.95, 4.53, 55.95 ppm; 2.50 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 44 - HA GLN 19 far 0 69 0 - 8.7-13.5 HD3 ARG 44 - HA GLN 19 far 0 68 0 - 9.1-13.4 Violated in 20 structures by 6.83 A. Peak 3142 from cnoeabs.peaks (7.87, 4.53, 55.95 ppm; 3.18 A): 0 out of 0 assignments used, quality = 0.00: Peak 3145 from cnoeabs.peaks (2.90, 2.90, 30.74 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3146 from cnoeabs.peaks (2.95, 2.90, 30.74 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3150 from cnoeabs.peaks (2.90, 2.95, 30.74 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3151 from cnoeabs.peaks (2.95, 2.95, 30.74 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3153 from cnoeabs.peaks (7.87, 4.34, 57.25 ppm; 3.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 3154 from cnoeabs.peaks (4.34, 4.34, 57.25 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3155 from cnoeabs.peaks (3.07, 4.34, 57.25 ppm; 2.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3156 from cnoeabs.peaks (2.95, 4.34, 57.25 ppm; 2.83 A): 0 out of 0 assignments used, quality = 0.00: Peak 3157 from cnoeabs.peaks (7.87, 3.07, 30.69 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3158 from cnoeabs.peaks (4.34, 3.07, 30.69 ppm; 2.90 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 3 - HB3 HIS 7 far 0 72 0 - 6.7-14.1 HA THR 5 - HB3 HIS 7 far 0 73 0 - 6.7-8.3 HA THR 5 - HB2 HIS 7 far 0 78 0 - 7.3-9.1 HA ALA 3 - HB2 HIS 7 far 0 78 0 - 8.1-15.6 HA LYS 31 - HB2 HIS 7 far 0 59 0 - 9.4-12.5 HA LYS 31 - HB3 HIS 7 far 0 54 0 - 10.0-12.7 Violated in 20 structures by 3.63 A. Peak 3159 from cnoeabs.peaks (3.07, 3.07, 30.69 ppm; diagonal): 2 out of 2 assignments used, quality = 0.75: HB2 HIS 7 + HB2 HIS 7 OK 55 55 - 100 HB3 HIS 7 + HB3 HIS 7 OK 46 46 - 100 Peak 3160 from cnoeabs.peaks (2.95, 3.07, 30.69 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3162 from cnoeabs.peaks (4.34, 2.95, 30.69 ppm; 3.03 A): 0 out of 0 assignments used, quality = 0.00: Peak 3163 from cnoeabs.peaks (3.07, 2.95, 30.69 ppm; 2.40 A): 0 out of 0 assignments used, quality = 0.00: Peak 3164 from cnoeabs.peaks (2.95, 2.95, 30.69 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 3205 from cnoeabs.peaks (7.66, 3.81, 57.36 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 84 + HA LYS 84 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 19 - HA LYS 84 far 0 82 0 - 7.4-11.1 QD PHE 79 - HA LYS 84 far 0 81 0 - 8.8-9.8 HD21 ASN 20 - HA LYS 84 far 0 87 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3206 from cnoeabs.peaks (3.81, 3.81, 57.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 84 + HA LYS 84 OK 100 100 - 100 Peak 3207 from cnoeabs.peaks (0.84, 3.81, 57.36 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (1.52, 3.81, 57.36 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 83 - HA LYS 84 far 0 59 0 - 4.1-4.2 HD2 LYS 88 - HA LYS 84 far 0 100 0 - 7.4-8.4 HD3 LYS 88 - HA LYS 84 far 0 100 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 3209 from cnoeabs.peaks (1.21, 3.81, 57.36 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.96: * HG2 LYS 84 + HA LYS 84 OK 89 100 90 99 2.3-3.8 4.0=71, 1.8/3250=34...(20) HD2 LYS 84 + HA LYS 84 OK 59 100 60 98 2.2-4.3 3.0/3294=34, 3239=34...(19) HB2 LEU 83 - HA LYS 84 far 0 73 0 - 4.8-4.9 HG2 LYS 88 - HA LYS 84 far 0 99 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (1.38, 3.81, 57.36 ppm; 3.87 A increased from 3.44 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.2-3.8 4.0=92, 1.8/3239=50...(19) HD3 LYS 84 + HA LYS 84 OK 94 100 95 99 2.0-4.0 3250=47, 3.0/3294=42...(17) HG LEU 83 - HA LYS 84 far 0 87 0 - 6.1-6.3 HB2 LYS 88 - HA LYS 84 far 0 96 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3211 from cnoeabs.peaks (1.20, 3.81, 57.36 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.98: HG2 LYS 84 + HA LYS 84 OK 94 100 95 99 2.3-3.8 4.0=75, 1.8/3250=35...(21) * HD2 LYS 84 + HA LYS 84 OK 59 100 60 98 2.2-4.3 3239=36, 3.0/3294=36...(19) HB2 LEU 83 - HA LYS 84 far 0 63 0 - 4.8-4.9 HG2 LYS 88 - HA LYS 84 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (1.37, 3.81, 57.36 ppm; 3.87 A increased from 3.44 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.2-3.8 4.0=92, 1.8/3239=50...(19) * HD3 LYS 84 + HA LYS 84 OK 94 100 95 99 2.0-4.0 3250=47, 3.0/3294=42...(17) HG LEU 83 - HA LYS 84 far 0 92 0 - 6.1-6.3 HB2 LYS 88 - HA LYS 84 far 0 92 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (2.69, 3.81, 57.36 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 84 + HA LYS 84 OK 100 100 100 100 2.2-4.7 1.8/3294=84, 3284/3.0=76...(16) HB2 ASN 87 - HA LYS 84 far 0 100 0 - 6.2-6.9 HB2 ASP 82 - HA LYS 84 far 0 95 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 3214 from cnoeabs.peaks (2.80, 3.81, 57.36 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 84 + HA LYS 84 OK 100 100 100 100 2.0-5.0 3294=100, 3295/3.0=86...(16) HG2 GLN 81 - HA LYS 84 far 0 93 0 - 6.3-8.3 Violated in 2 structures by 0.00 A. Peak 3215 from cnoeabs.peaks (8.77, 3.81, 57.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 85 + HA LYS 84 OK 100 100 100 100 3.5-3.6 3.6=100 H ILE 90 - HA LYS 84 far 0 92 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (7.66, 0.84, 30.09 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.2-3.6 4.0=100 HD21 ASN 20 - HB2 LYS 84 far 0 87 0 - 8.2-11.7 QD PHE 79 - HB2 LYS 84 far 0 81 0 - 8.8-10.6 HE21 GLN 19 - HB2 LYS 84 far 0 82 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3217 from cnoeabs.peaks (3.81, 0.84, 30.09 ppm; 5.52 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 84 + HB2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 80 - HB2 LYS 84 far 0 70 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (0.84, 0.84, 30.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 84 + HB2 LYS 84 OK 100 100 - 100 Peak 3219 from cnoeabs.peaks (1.52, 0.84, 30.09 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 84 + HB2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 83 - HB2 LYS 84 far 9 59 15 - 4.4-6.0 HD2 LYS 88 - HB2 LYS 84 far 0 100 0 - 8.3-10.2 HG2 PRO 43 - HB2 LYS 84 far 0 61 0 - 8.8-10.6 HD3 LYS 88 - HB2 LYS 84 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (7.66, 1.52, 30.09 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.6 4.0=96, 7452/1.8=84...(15) HD21 ASN 20 - HB3 LYS 84 far 0 87 0 - 7.9-12.7 H GLU 54 - HB3 LYS 58 far 0 40 0 - 8.0-8.4 QD PHE 79 - HB3 LYS 84 far 0 81 0 - 8.4-10.6 HE21 GLN 19 - HB3 LYS 84 far 0 82 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (3.81, 1.52, 30.09 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HA TRP 80 - HB3 LYS 84 far 0 70 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (0.84, 1.52, 30.09 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 51 - HB3 LYS 58 far 0 41 0 - 7.5-7.9 QG2 VAL 6 - HB3 LYS 58 far 0 49 0 - 7.5-12.1 QG1 VAL 6 - HB3 LYS 58 far 0 49 0 - 8.4-11.4 QG2 VAL 25 - HB3 LYS 58 far 0 47 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 3230 from cnoeabs.peaks (1.52, 1.52, 30.09 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 84 + HB3 LYS 84 OK 100 100 - 100 HB3 LYS 58 + HB3 LYS 58 OK 27 27 - 100 Peak 3231 from cnoeabs.peaks (1.21, 1.52, 30.09 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.7-4.2 3.8=100 HB2 LEU 83 - HB3 LYS 84 far 0 73 0 - 5.6-7.0 HG2 LYS 88 - HB3 LYS 84 far 0 99 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (1.38, 1.52, 30.09 ppm; 5.82 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HD3 LYS 58 + HB3 LYS 58 OK 45 45 100 100 2.1-2.2 3.6=100 HG LEU 83 - HB3 LYS 84 far 4 87 5 - 5.8-7.5 HB2 LYS 88 - HB3 LYS 84 far 0 96 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3233 from cnoeabs.peaks (1.20, 1.52, 30.09 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.7-4.2 3.8=100 HG2 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 83 - HB3 LYS 84 far 0 63 0 - 5.6-7.0 HG2 LYS 88 - HB3 LYS 84 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (1.37, 1.52, 30.09 ppm; 5.82 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HG3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 58 + HB3 LYS 58 OK 47 47 100 100 2.1-2.2 3.6=100 HG LEU 83 - HB3 LYS 84 far 5 92 5 - 5.8-7.5 HB2 LYS 88 - HB3 LYS 84 far 0 92 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (2.80, 1.52, 30.09 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HB3 LYS 84 OK 100 100 100 100 2.0-5.0 5.0=100 HG2 GLN 81 + HB3 LYS 84 OK 75 93 90 90 3.3-7.2 3.7/11173=89, ~10042=6 HD2 ARG 66 - HB3 LYS 58 far 0 49 0 - 6.5-8.1 HB2 PHE 10 - HB3 LYS 58 far 0 39 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3237 from cnoeabs.peaks (8.77, 1.52, 30.09 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: * H ASN 85 + HB3 LYS 84 OK 100 100 100 100 2.4-3.8 4.7=100 H ILE 90 - HB3 LYS 84 far 0 92 0 - 8.6-11.3 H GLU 63 - HB3 LYS 58 far 0 33 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (3.81, 1.21, 27.31 ppm; 3.65 A): 2 out of 5 assignments used, quality = 0.98: * HA LYS 84 + HG2 LYS 84 OK 95 100 95 100 2.3-3.8 4.0=77, 3250/1.8=36...(21) HA LYS 84 + HD2 LYS 84 OK 56 95 60 99 2.2-4.3 3209=40, 3294/3.0=37...(19) HA TRP 80 - HG2 LYS 84 far 0 70 0 - 4.8-8.8 HA TRP 80 - HD2 LYS 84 far 0 62 0 - 6.3-9.6 HB2 PHE 79 - HG2 LYS 84 far 0 96 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 3240 from cnoeabs.peaks (0.84, 1.21, 27.31 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 84 + HD2 LYS 84 OK 86 95 90 100 2.1-4.2 3.8=100 QD1 LEU 17 - HD2 LYS 84 far 0 95 0 - 8.7-11.4 QD2 LEU 17 - HD2 LYS 84 far 0 94 0 - 9.6-12.3 QD1 LEU 17 - HG2 LYS 84 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3241 from cnoeabs.peaks (1.52, 1.21, 27.31 ppm; 4.29 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.7-4.2 3.8=100 HB3 LEU 83 - HG2 LYS 84 poor 17 59 75 38 3.4-6.9 10558/5.1=24...(3) HB3 LEU 83 - HD2 LYS 84 far 3 52 5 - 3.7-7.4 HG2 PRO 43 - HD2 LYS 84 far 0 54 0 - 6.9-11.1 HG2 PRO 43 - HG2 LYS 84 far 0 61 0 - 7.6-10.5 HD2 LYS 88 - HG2 LYS 84 far 0 100 0 - 7.9-11.2 HD2 LYS 88 - HD2 LYS 84 far 0 95 0 - 8.9-11.7 HD3 LYS 88 - HG2 LYS 84 far 0 100 0 - 8.9-12.8 HD3 LYS 88 - HD2 LYS 84 far 0 95 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (1.21, 1.21, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 94 94 - 100 Peak 3243 from cnoeabs.peaks (1.38, 1.21, 27.31 ppm; 2.76 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 LYS 84 + HD2 LYS 84 OK 48 95 55 93 2.3-3.0 2.9=83, ~3295=10...(13) HD3 LYS 84 + HG2 LYS 84 OK 42 100 45 94 2.3-3.0 2.9=83, 3.0/3299=12...(13) HG LEU 83 - HG2 LYS 84 far 0 87 0 - 4.8-8.6 HG LEU 83 - HD2 LYS 84 far 0 78 0 - 5.9-9.4 HB2 LYS 88 - HG2 LYS 84 far 0 96 0 - 8.2-11.6 HB2 LYS 88 - HD2 LYS 84 far 0 88 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (1.20, 1.21, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 84 + HG2 LYS 84 OK 100 100 - 100 HD2 LYS 84 + HD2 LYS 84 OK 95 95 - 100 Reference assignment not found: HD2 LYS 84 - HG2 LYS 84 Peak 3245 from cnoeabs.peaks (1.37, 1.21, 27.31 ppm; 2.76 A): 4 out of 8 assignments used, quality = 1.00: HG3 LYS 84 + HG2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HG3 LYS 84 + HD2 LYS 84 OK 48 95 55 93 2.3-3.0 2.9=83, ~3295=10...(13) * HD3 LYS 84 + HG2 LYS 84 OK 42 100 45 94 2.3-3.0 2.9=83, 3.0/3299=12...(13) HG LEU 83 - HG2 LYS 84 far 0 92 0 - 4.8-8.6 HG LEU 83 - HD2 LYS 84 far 0 84 0 - 5.9-9.4 HB2 LYS 88 - HG2 LYS 84 far 0 92 0 - 8.2-11.6 HB2 LYS 88 - HD2 LYS 84 far 0 84 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (2.69, 1.21, 27.31 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 84 + HG2 LYS 84 OK 100 100 100 100 2.3-3.9 3.8=100 HE2 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 HB2 ASP 82 - HG2 LYS 84 far 0 95 0 - 6.4-9.4 HB2 ASN 87 - HD2 LYS 84 far 0 95 0 - 8.2-11.0 HB2 ASP 82 - HD2 LYS 84 far 0 87 0 - 8.5-10.6 HB2 ASN 87 - HG2 LYS 84 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (2.80, 1.21, 27.31 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 84 + HD2 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 * HE3 LYS 84 + HG2 LYS 84 OK 95 100 95 100 2.1-4.2 3.8=100 HG2 GLN 81 - HG2 LYS 84 far 0 93 0 - 4.6-7.8 HG2 GLN 81 - HD2 LYS 84 far 0 85 0 - 5.8-8.5 Violated in 0 structures by 0.00 A. Peak 3249 from cnoeabs.peaks (7.66, 1.38, 27.31 ppm; 6.00 A): 2 out of 9 assignments used, quality = 1.00: * H LYS 84 + HG3 LYS 84 OK 100 100 100 100 3.2-4.5 5.1=100 H LYS 84 + HD3 LYS 84 OK 95 95 100 100 3.8-5.5 7452/3.8=95, 6.2=92...(19) HE21 GLN 19 - HD3 LYS 84 far 4 74 5 - 5.8-10.2 HD21 ASN 20 - HD3 LYS 84 far 0 79 0 - 6.1-10.6 HD21 ASN 20 - HG3 LYS 84 far 0 87 0 - 6.6-11.9 HE21 GLN 19 - HG3 LYS 84 far 0 82 0 - 8.4-11.3 QD PHE 79 - HG3 LYS 84 far 0 81 0 - 8.9-11.5 QD PHE 79 - HD3 LYS 84 far 0 72 0 - 9.3-11.5 HE3 TRP 16 - HD3 LYS 84 far 0 81 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3250 from cnoeabs.peaks (3.81, 1.38, 27.31 ppm; 3.86 A increased from 3.63 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.8 4.0=91, 3239/1.8=50...(19) HA LYS 84 + HD3 LYS 84 OK 90 95 95 99 2.0-4.0 3212=48, 3294/3.0=42...(17) HA TRP 80 - HG3 LYS 84 far 0 70 0 - 5.6-9.0 HA TRP 80 - HD3 LYS 84 far 0 62 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 3251 from cnoeabs.peaks (0.84, 1.38, 27.31 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 84 + HD3 LYS 84 OK 42 95 45 97 2.1-4.2 3.8=52, 3295/3.0=37...(29) QD1 LEU 17 - HD3 LYS 84 far 0 95 0 - 8.5-11.0 QD2 LEU 17 - HD3 LYS 84 far 0 95 0 - 9.6-12.1 QD1 LEU 17 - HG3 LYS 84 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (1.52, 1.38, 27.31 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 84 + HD3 LYS 84 OK 62 95 65 100 2.4-4.2 3.8=100 HB3 LEU 83 - HD3 LYS 84 far 0 52 0 - 4.3-6.9 HB3 LEU 83 - HG3 LYS 84 far 0 59 0 - 4.9-6.8 HG2 PRO 43 - HD3 LYS 84 far 0 54 0 - 7.2-10.5 HG2 PRO 43 - HG3 LYS 84 far 0 61 0 - 7.6-11.1 HD2 LYS 88 - HD3 LYS 84 far 0 95 0 - 9.3-11.6 HD2 LYS 88 - HG3 LYS 84 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (1.21, 1.38, 27.31 ppm; 2.79 A): 4 out of 7 assignments used, quality = 1.00: * HG2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 84 + HD3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HD2 LYS 84 + HG3 LYS 84 OK 52 100 55 95 2.3-3.0 2.9=85, ~3295=10...(15) HG2 LYS 84 + HD3 LYS 84 OK 41 95 45 95 2.3-3.0 2.9=85, 3299/3.0=12...(15) HB2 LEU 83 - HD3 LYS 84 far 0 65 0 - 5.7-8.2 HB2 LEU 83 - HG3 LYS 84 far 0 73 0 - 6.5-7.7 HG2 LYS 88 - HD3 LYS 84 far 0 93 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (1.38, 1.38, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 Peak 3255 from cnoeabs.peaks (1.20, 1.38, 27.31 ppm; 2.87 A): 4 out of 7 assignments used, quality = 1.00: HG2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 84 + HD3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 * HD2 LYS 84 + HG3 LYS 84 OK 63 100 65 98 2.3-3.0 2.9=93, ~3295=11...(15) HG2 LYS 84 + HD3 LYS 84 OK 51 95 55 98 2.3-3.0 2.9=93, 3299/3.0=13...(15) HB2 LEU 83 - HD3 LYS 84 far 0 56 0 - 5.7-8.2 HB2 LEU 83 - HG3 LYS 84 far 0 63 0 - 6.5-7.7 HG2 LYS 88 - HD3 LYS 84 far 0 95 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (1.37, 1.38, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 84 + HG3 LYS 84 OK 100 100 - 100 HD3 LYS 84 + HD3 LYS 84 OK 95 95 - 100 Reference assignment not found: HD3 LYS 84 - HG3 LYS 84 Peak 3257 from cnoeabs.peaks (2.69, 1.38, 27.31 ppm; 4.15 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 84 + HG3 LYS 84 OK 100 100 100 100 2.1-4.2 3.8=100 HE2 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.4-3.0 3.0=100 HB2 ASP 82 - HG3 LYS 84 far 0 95 0 - 7.4-9.3 HB2 ASN 87 - HG3 LYS 84 far 0 100 0 - 7.5-10.5 HB2 ASN 87 - HD3 LYS 84 far 0 95 0 - 7.6-10.3 HB2 ASP 82 - HD3 LYS 84 far 0 87 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3258 from cnoeabs.peaks (2.80, 1.38, 27.31 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 84 + HD3 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 * HE3 LYS 84 + HG3 LYS 84 OK 95 100 95 100 2.2-4.0 3.8=100 HG2 GLN 81 - HG3 LYS 84 far 5 93 5 - 3.8-8.6 HG2 GLN 81 - HD3 LYS 84 far 0 85 0 - 5.4-8.8 Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (3.81, 1.20, 27.51 ppm; 3.86 A): 2 out of 5 assignments used, quality = 0.98: HA LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.3-3.8 4.0=91, 3250/1.8=39...(21) * HA LYS 84 + HD2 LYS 84 OK 60 100 60 99 2.2-4.3 3294/3.0=42, 3209=40...(19) HA TRP 80 - HG2 LYS 84 far 0 62 0 - 4.8-8.8 HA TRP 80 - HD2 LYS 84 far 0 70 0 - 6.3-9.6 HB2 PHE 79 - HG2 LYS 84 far 0 88 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (0.84, 1.20, 27.51 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 * HB2 LYS 84 + HD2 LYS 84 OK 95 100 95 100 2.1-4.2 3.8=100 QD1 LEU 17 - HD2 LYS 84 far 0 100 0 - 8.7-11.4 QD2 LEU 17 - HD2 LYS 84 far 0 100 0 - 9.6-12.3 QD1 LEU 17 - HG2 LYS 84 far 0 95 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (1.52, 1.20, 27.51 ppm; 4.52 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 2.7-4.2 3.8=100 HB3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 HB3 LEU 83 - HG2 LYS 84 poor 16 52 75 42 3.4-6.9 10558/5.1=26...(3) HB3 LEU 83 - HD2 LYS 84 far 6 59 10 - 3.7-7.4 HG2 PRO 43 - HD2 LYS 84 far 0 61 0 - 6.9-11.1 HG2 PRO 43 - HG2 LYS 84 far 0 54 0 - 7.6-10.5 HD2 LYS 88 - HG2 LYS 84 far 0 95 0 - 7.9-11.2 HD2 LYS 88 - HD2 LYS 84 far 0 100 0 - 8.9-11.7 HD3 LYS 88 - HG2 LYS 84 far 0 95 0 - 8.9-12.8 HD3 LYS 88 - HD2 LYS 84 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (1.21, 1.20, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HG2 LYS 84 + HG2 LYS 84 OK 95 95 - 100 Reference assignment not found: HG2 LYS 84 - HD2 LYS 84 Peak 3265 from cnoeabs.peaks (1.38, 1.20, 27.51 ppm; 2.93 A): 4 out of 8 assignments used, quality = 1.00: HD3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 * HG3 LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.3-3.0 2.9=99, ~3295=12...(13) HG3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 94 95 100 100 2.3-3.0 2.9=99, 3.0/3299=14...(13) HG LEU 83 - HG2 LYS 84 far 0 78 0 - 4.8-8.6 HG LEU 83 - HD2 LYS 84 far 0 87 0 - 5.9-9.4 HB2 LYS 88 - HG2 LYS 84 far 0 88 0 - 8.2-11.6 HB2 LYS 88 - HD2 LYS 84 far 0 96 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3266 from cnoeabs.peaks (1.20, 1.20, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 84 + HD2 LYS 84 OK 100 100 - 100 HG2 LYS 84 + HG2 LYS 84 OK 94 94 - 100 Peak 3267 from cnoeabs.peaks (1.37, 1.20, 27.51 ppm; 2.93 A): 4 out of 8 assignments used, quality = 1.00: * HD3 LYS 84 + HD2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 84 + HD2 LYS 84 OK 99 100 100 99 2.3-3.0 2.9=99, ~3295=12...(13) HG3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HD3 LYS 84 + HG2 LYS 84 OK 95 95 100 100 2.3-3.0 2.9=99, 3.0/3299=14...(13) HG LEU 83 - HG2 LYS 84 far 0 84 0 - 4.8-8.6 HG LEU 83 - HD2 LYS 84 far 0 92 0 - 5.9-9.4 HB2 LYS 88 - HG2 LYS 84 far 0 84 0 - 8.2-11.6 HB2 LYS 88 - HD2 LYS 84 far 0 92 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (7.66, 1.37, 27.51 ppm; 6.00 A): 2 out of 9 assignments used, quality = 1.00: * H LYS 84 + HD3 LYS 84 OK 100 100 100 100 3.8-5.5 7452/3.8=95, 6.2=92...(19) H LYS 84 + HG3 LYS 84 OK 95 95 100 100 3.2-4.5 5.1=100 HE21 GLN 19 - HD3 LYS 84 far 4 82 5 - 5.8-10.2 HD21 ASN 20 - HD3 LYS 84 far 0 87 0 - 6.1-10.6 HD21 ASN 20 - HG3 LYS 84 far 0 79 0 - 6.6-11.9 HE21 GLN 19 - HG3 LYS 84 far 0 74 0 - 8.4-11.3 QD PHE 79 - HG3 LYS 84 far 0 72 0 - 8.9-11.5 QD PHE 79 - HD3 LYS 84 far 0 81 0 - 9.3-11.5 HE3 TRP 16 - HD3 LYS 84 far 0 90 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (3.81, 1.37, 27.51 ppm; 3.98 A increased from 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 84 + HD3 LYS 84 OK 99 100 100 99 2.0-4.0 3212=49, 3294/3.0=45...(17) HA LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-3.8 4.0=100 HA TRP 80 - HG3 LYS 84 far 0 62 0 - 5.6-9.0 HA TRP 80 - HD3 LYS 84 far 0 70 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 3273 from cnoeabs.peaks (0.84, 1.37, 27.51 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.1-4.2 3.8=100 HB2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 3.0=100 QD1 LEU 17 - HD3 LYS 84 far 0 100 0 - 8.5-11.0 QD2 LEU 17 - HD3 LYS 84 far 0 100 0 - 9.6-12.1 QD1 LEU 17 - HG3 LYS 84 far 0 95 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (1.52, 1.37, 27.51 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-4.2 3.8=100 HB3 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-3.0 3.0=100 HB3 LEU 83 - HD3 LYS 84 far 3 59 5 - 4.3-6.9 HB3 LEU 83 - HG3 LYS 84 far 0 52 0 - 4.9-6.8 HG2 PRO 43 - HD3 LYS 84 far 0 61 0 - 7.2-10.5 HG2 PRO 43 - HG3 LYS 84 far 0 54 0 - 7.6-11.1 HD2 LYS 88 - HD3 LYS 84 far 0 100 0 - 9.3-11.6 HD2 LYS 88 - HG3 LYS 84 far 0 95 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (1.21, 1.37, 27.51 ppm; 2.96 A): 4 out of 7 assignments used, quality = 1.00: * HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HD2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 2.9=100 HB2 LEU 83 - HD3 LYS 84 far 0 73 0 - 5.7-8.2 HB2 LEU 83 - HG3 LYS 84 far 0 65 0 - 6.5-7.7 HG2 LYS 88 - HD3 LYS 84 far 0 99 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (1.38, 1.37, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 Reference assignment not found: HG3 LYS 84 - HD3 LYS 84 Peak 3277 from cnoeabs.peaks (1.20, 1.37, 27.51 ppm; 2.98 A): 4 out of 7 assignments used, quality = 1.00: * HD2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.3-3.0 2.9=100 HG2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 1.8-1.8 1.8=100 HB2 LEU 83 - HD3 LYS 84 far 0 63 0 - 5.7-8.2 HB2 LEU 83 - HG3 LYS 84 far 0 56 0 - 6.5-7.7 HG2 LYS 88 - HD3 LYS 84 far 0 100 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3278 from cnoeabs.peaks (1.37, 1.37, 27.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 84 + HD3 LYS 84 OK 100 100 - 100 HG3 LYS 84 + HG3 LYS 84 OK 95 95 - 100 Peak 3279 from cnoeabs.peaks (2.69, 1.37, 27.51 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.1-4.2 3.8=100 HB2 ASP 82 - HG3 LYS 84 far 0 87 0 - 7.4-9.3 HB2 ASN 87 - HG3 LYS 84 far 0 95 0 - 7.5-10.5 HB2 ASN 87 - HD3 LYS 84 far 0 100 0 - 7.6-10.3 HB2 ASP 82 - HD3 LYS 84 far 0 95 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3280 from cnoeabs.peaks (2.80, 1.37, 27.51 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 84 + HD3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 84 + HG3 LYS 84 OK 95 95 100 100 2.2-4.0 3.8=100 HG2 GLN 81 - HG3 LYS 84 far 13 85 15 - 3.8-8.6 HG2 GLN 81 - HD3 LYS 84 far 0 93 0 - 5.4-8.8 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (3.81, 2.69, 41.89 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.2-4.7 3213=100, 3294/1.8=99...(16) HA TRP 80 - HE2 LYS 84 far 0 70 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (0.84, 2.69, 41.89 ppm; 4.47 A): 1 out of 11 assignments used, quality = 0.95: * HB2 LYS 84 + HE2 LYS 84 OK 95 100 95 100 2.1-5.1 5.0=70, ~3296=58...(27) QG2 VAL 25 - HB3 PHE 10 far 0 54 0 - 4.8-5.0 QG2 ILE 11 - HB3 PHE 10 far 0 52 0 - 5.7-5.7 QD1 LEU 12 - HB3 PHE 10 far 0 55 0 - 5.8-6.3 QD1 LEU 51 - HB3 PHE 10 far 0 48 0 - 6.0-6.3 QG1 VAL 6 - HB3 PHE 10 far 0 56 0 - 7.3-11.5 QG2 VAL 6 - HB3 PHE 10 far 0 56 0 - 7.8-11.0 QD1 LEU 17 - HE2 LYS 84 far 0 100 0 - 8.5-11.1 QG2 VAL 102 - HB3 PHE 10 far 0 56 0 - 8.7-9.3 QD2 LEU 17 - HE2 LYS 84 far 0 100 0 - 8.8-12.4 QG1 VAL 103 - HB3 PHE 10 far 0 33 0 - 9.8-10.3 Violated in 1 structures by 0.03 A. Peak 3285 from cnoeabs.peaks (1.52, 2.69, 41.89 ppm; 5.48 A increased from 5.16 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.6-5.2 5.0=100 HB3 LEU 83 - HE2 LYS 84 far 9 59 15 - 5.2-7.4 HG2 PRO 43 - HE2 LYS 84 far 0 61 0 - 7.1-10.3 QB ALA 73 - HB3 PHE 10 far 0 55 0 - 7.9-8.3 HG LEU 12 - HB3 PHE 10 far 0 54 0 - 8.3-8.5 HB3 LYS 58 - HB3 PHE 10 far 0 31 0 - 9.4-9.9 HD2 LYS 88 - HE2 LYS 84 far 0 100 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3286 from cnoeabs.peaks (1.21, 2.69, 41.89 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-3.9 3.8=100 HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 12 - HB3 PHE 10 far 0 42 0 - 5.8-6.0 HB2 LEU 83 - HE2 LYS 84 far 0 73 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 3287 from cnoeabs.peaks (1.38, 2.69, 41.89 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 * HG3 LYS 84 + HE2 LYS 84 OK 90 100 90 100 2.1-4.2 3.8=100 HG LEU 83 - HE2 LYS 84 far 0 87 0 - 7.4-9.5 HD3 LYS 58 - HB3 PHE 10 far 0 51 0 - 8.4-9.0 QB ALA 64 - HB3 PHE 10 far 0 56 0 - 8.7-9.1 HB2 LYS 88 - HE2 LYS 84 far 0 96 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (1.20, 2.69, 41.89 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.3-3.9 3.8=100 HB2 LEU 12 - HB3 PHE 10 far 0 47 0 - 5.8-6.0 HB2 LEU 83 - HE2 LYS 84 far 0 63 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 3289 from cnoeabs.peaks (1.37, 2.69, 41.89 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 84 + HE2 LYS 84 OK 90 100 90 100 2.1-4.2 3.8=100 HG LEU 83 - HE2 LYS 84 far 0 92 0 - 7.4-9.5 HD3 LYS 58 - HB3 PHE 10 far 0 54 0 - 8.4-9.0 QB ALA 64 - HB3 PHE 10 far 0 56 0 - 8.7-9.1 HB2 LYS 88 - HE2 LYS 84 far 0 92 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (2.69, 2.69, 41.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 84 + HE2 LYS 84 OK 100 100 - 100 HB3 PHE 10 + HB3 PHE 10 OK 30 30 - 100 Peak 3291 from cnoeabs.peaks (2.80, 2.69, 41.89 ppm; 2.45 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 84 + HE2 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 10 + HB3 PHE 10 OK 45 45 100 100 1.8-1.8 1.8=100 HG2 GLN 81 - HE2 LYS 84 far 0 93 0 - 5.3-9.3 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (7.66, 2.80, 41.89 ppm; 5.37 A): 2 out of 8 assignments used, quality = 0.85: * H LYS 84 + HE3 LYS 84 OK 65 100 65 100 3.9-5.9 7452/3295=87...(18) H VAL 69 + HB2 PHE 10 OK 58 61 100 95 5.0-5.4 4.0/8453=84, 4.0/9806=69 HD21 ASN 20 - HE3 LYS 84 far 0 87 0 - 5.9-9.8 HE21 GLN 19 - HE3 LYS 84 far 0 82 0 - 7.0-9.7 H GLU 54 - HE3 LYS 52 far 0 88 0 - 7.1-8.9 H LEU 51 - HE3 LYS 52 far 0 61 0 - 7.3-8.3 QD PHE 79 - HE3 LYS 84 far 0 81 0 - 9.5-11.7 H VAL 69 - HE3 LYS 52 far 0 83 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (3.81, 2.80, 41.89 ppm; 4.84 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.95: * HA LYS 84 + HE3 LYS 84 OK 95 100 95 100 2.0-5.0 3214=97, 3.0/3295=85...(16) HA TRP 80 - HE3 LYS 84 far 0 70 0 - 6.3-8.6 HA ARG 44 - HE3 LYS 84 far 0 65 0 - 9.9-13.8 Violated in 3 structures by 0.01 A. Peak 3295 from cnoeabs.peaks (0.84, 2.80, 41.89 ppm; 3.68 A increased from 3.27 A): 1 out of 15 assignments used, quality = 0.89: * HB2 LYS 84 + HE3 LYS 84 OK 89 100 90 99 2.2-3.9 1.8/3296=53, 5.0=39...(24) QD1 ILE 67 - HE3 LYS 52 far 0 61 0 - 4.2-6.0 QG2 VAL 25 - HB2 PHE 10 far 0 77 0 - 5.9-6.2 QG2 ILE 11 - HB2 PHE 10 far 0 74 0 - 6.0-6.0 QG1 VAL 6 - HB2 PHE 10 far 0 79 0 - 6.6-11.1 QD1 LEU 12 - HB2 PHE 10 far 0 77 0 - 6.6-7.1 QD1 LEU 51 - HB2 PHE 10 far 0 69 0 - 7.1-7.4 QG2 VAL 6 - HB2 PHE 10 far 0 79 0 - 7.2-10.7 QD1 LEU 51 - HE3 LYS 52 far 0 91 0 - 7.6-8.6 QG2 VAL 102 - HB2 PHE 10 far 0 79 0 - 8.9-9.4 QD1 LEU 12 - HE3 LYS 52 far 0 98 0 - 9.0-10.7 QD1 LEU 17 - HE3 LYS 84 far 0 100 0 - 9.2-10.5 QG2 VAL 25 - HE3 LYS 52 far 0 98 0 - 9.3-10.5 QD1 ILE 67 - HB2 PHE 10 far 0 43 0 - 9.7-10.1 QD2 LEU 17 - HE3 LYS 84 far 0 100 0 - 9.8-11.7 Violated in 2 structures by 0.02 A. Peak 3296 from cnoeabs.peaks (1.52, 2.80, 41.89 ppm; 4.43 A increased from 4.17 A): 1 out of 10 assignments used, quality = 0.90: * HB3 LYS 84 + HE3 LYS 84 OK 90 100 90 100 2.0-5.0 1.8/3295=93, 5.0=68...(25) HB3 LEU 83 - HE3 LYS 84 far 9 59 15 - 4.0-7.3 HG2 PRO 43 - HE3 LYS 84 far 0 61 0 - 6.2-10.4 HB3 LEU 51 - HE3 LYS 52 far 0 67 0 - 6.5-8.0 QB ALA 73 - HE3 LYS 52 far 0 98 0 - 7.1-9.0 QB ALA 73 - HB2 PHE 10 far 0 78 0 - 8.4-8.8 HD2 LYS 88 - HE3 LYS 84 far 0 100 0 - 8.8-12.4 HG LEU 12 - HB2 PHE 10 far 0 76 0 - 9.2-9.5 HD3 LYS 88 - HE3 LYS 84 far 0 100 0 - 9.9-13.9 HB3 LYS 58 - HB2 PHE 10 far 0 46 0 - 10.0-10.6 Violated in 2 structures by 0.03 A. Peak 3297 from cnoeabs.peaks (1.21, 2.80, 41.89 ppm; 3.03 A): 3 out of 5 assignments used, quality = 1.00: HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 52 + HE3 LYS 52 OK 59 59 100 100 2.4-3.0 3.0=100 * HG2 LYS 84 + HE3 LYS 84 OK 47 100 50 94 2.1-4.2 3.8=52, 3.0/3295=38...(17) HB2 LEU 83 - HE3 LYS 84 far 0 73 0 - 5.0-8.8 HB2 LEU 12 - HB2 PHE 10 far 0 61 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 3298 from cnoeabs.peaks (1.38, 2.80, 41.89 ppm; 3.31 A): 3 out of 7 assignments used, quality = 1.00: HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 52 + HE3 LYS 52 OK 43 89 50 96 2.8-4.6 2.9/1588=54, 1.8/1585=39...(12) * HG3 LYS 84 + HE3 LYS 84 OK 39 100 40 97 2.2-4.0 3.8=68, 3.0/3295=46...(15) HG LEU 83 - HE3 LYS 84 far 0 87 0 - 6.1-8.9 QB ALA 64 - HB2 PHE 10 far 0 79 0 - 7.5-7.9 HB2 LYS 88 - HE3 LYS 84 far 0 96 0 - 8.6-12.7 HD3 LYS 58 - HB2 PHE 10 far 0 73 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3299 from cnoeabs.peaks (1.20, 2.80, 41.89 ppm; 3.20 A increased from 3.01 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 84 + HE3 LYS 84 OK 48 100 50 96 2.1-4.2 3.8=61, 3.0/3295=43...(17) HB2 LEU 83 - HE3 LYS 84 far 0 63 0 - 5.0-8.8 HB2 LEU 12 - HB2 PHE 10 far 0 67 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 3300 from cnoeabs.peaks (1.37, 2.80, 41.89 ppm; 3.31 A): 3 out of 7 assignments used, quality = 1.00: * HD3 LYS 84 + HE3 LYS 84 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 52 + HE3 LYS 52 OK 40 84 50 96 2.8-4.6 2.9/1588=54, 1.8/1585=39...(12) HG3 LYS 84 + HE3 LYS 84 OK 39 100 40 97 2.2-4.0 3.8=68, 3.0/3295=46...(15) HG LEU 83 - HE3 LYS 84 far 0 92 0 - 6.1-8.9 QB ALA 64 - HB2 PHE 10 far 0 79 0 - 7.5-7.9 HB2 LYS 88 - HE3 LYS 84 far 0 92 0 - 8.6-12.7 HD3 LYS 58 - HB2 PHE 10 far 0 76 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (2.69, 2.80, 41.89 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 84 + HE3 LYS 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 10 + HB2 PHE 10 OK 45 45 100 100 1.8-1.8 1.8=100 HB2 ASN 87 - HE3 LYS 84 far 0 100 0 - 8.1-11.5 HB2 ASP 82 - HE3 LYS 84 far 0 95 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 3302 from cnoeabs.peaks (2.80, 2.80, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 84 + HE3 LYS 84 OK 100 100 - 100 HE3 LYS 52 + HE3 LYS 52 OK 98 98 - 100 HB2 PHE 10 + HB2 PHE 10 OK 65 65 - 100 Peak 3304 from cnoeabs.peaks (8.77, 4.36, 55.01 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 85 + HA ASN 85 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (4.36, 4.36, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + HA ASN 85 OK 100 100 - 100 Peak 3306 from cnoeabs.peaks (2.90, 4.36, 55.01 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + HA ASN 85 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 88 - HA ASN 85 far 0 92 0 - 8.7-9.7 HE3 LYS 88 - HA ASN 85 far 0 96 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3307 from cnoeabs.peaks (3.19, 4.36, 55.01 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HA ASN 85 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3309 from cnoeabs.peaks (7.98, 4.36, 55.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HA ASN 85 OK 100 100 100 100 4.0-4.5 4.4=100 Violated in 4 structures by 0.01 A. Peak 3310 from cnoeabs.peaks (7.56, 4.36, 55.01 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + HA ASN 85 OK 100 100 100 100 3.5-3.5 3.6=100 HD22 ASN 87 - HA ASN 85 far 0 99 0 - 5.2-6.3 H LEU 83 - HA ASN 85 far 0 65 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 3311 from cnoeabs.peaks (8.77, 2.90, 37.51 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: * H ASN 85 + HB2 ASN 85 OK 97 100 100 97 2.4-3.6 7473=93, 7491/7493=44 H ASN 85 - HB3 ASN 78 far 0 79 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 3312 from cnoeabs.peaks (4.36, 2.90, 37.51 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 85 + HB2 ASN 85 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASN 78 + HB3 ASN 78 OK 65 65 100 100 2.6-3.0 3.0=100 HA ASN 78 - HB2 ASN 85 far 0 90 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 3313 from cnoeabs.peaks (2.90, 2.90, 37.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 85 + HB2 ASN 85 OK 100 100 - 100 HB3 ASN 78 + HB3 ASN 78 OK 79 79 - 100 Peak 3314 from cnoeabs.peaks (3.19, 2.90, 37.51 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 85 + HB2 ASN 85 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (7.21, 2.90, 37.51 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: * HD21 ASN 85 + HB2 ASN 85 OK 100 100 100 100 3.4-4.0 3.5=100 HZ3 TRP 80 - HB2 ASN 85 far 0 100 0 - 8.0-10.1 HD21 ASN 85 - HB3 ASN 78 far 0 79 0 - 8.1-10.7 HZ3 TRP 80 - HB3 ASN 78 far 0 78 0 - 9.5-10.4 HZ PHE 79 - HB3 ASN 78 far 0 42 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (7.98, 2.90, 37.51 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 85 + HB2 ASN 85 OK 100 100 100 100 2.1-3.4 3.5=100 H VAL 76 - HB3 ASN 78 far 0 49 0 - 4.8-6.6 HD22 ASN 85 - HB3 ASN 78 far 0 79 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (7.56, 2.90, 37.51 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.98: * H GLN 86 + HB2 ASN 85 OK 91 100 95 96 2.6-4.2 7493=69, 7494/1.8=63...(5) HD21 ASN 78 + HB3 ASN 78 OK 79 79 100 100 2.3-2.6 3.5=100 H GLU 75 - HB3 ASN 78 far 0 58 0 - 4.6-6.3 H LEU 83 - HB2 ASN 85 far 0 65 0 - 5.8-7.6 HD22 ASN 87 - HB2 ASN 85 far 0 99 0 - 6.6-8.8 H LEU 83 - HB3 ASN 78 far 0 45 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (8.77, 3.19, 37.51 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.9-3.7 4.0=100 H ALA 45 - HB3 ASP 46 far 0 42 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 3319 from cnoeabs.peaks (4.36, 3.19, 37.51 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3320 from cnoeabs.peaks (2.90, 3.19, 37.51 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 85 + HB3 ASN 85 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 88 - HB3 ASN 85 far 0 92 0 - 8.5-10.1 HE3 LYS 88 - HB3 ASN 85 far 0 96 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (3.19, 3.19, 37.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 85 + HB3 ASN 85 OK 100 100 - 100 HB3 ASP 46 + HB3 ASP 46 OK 60 60 - 100 Peak 3322 from cnoeabs.peaks (7.21, 3.19, 37.51 ppm; 5.85 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 85 + HB3 ASN 85 OK 100 100 100 100 3.4-4.0 3.5=100 HZ3 TRP 80 - HB3 ASN 85 far 0 100 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (7.98, 3.19, 37.51 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 85 + HB3 ASN 85 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (7.56, 3.19, 37.51 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: * H GLN 86 + HB3 ASN 85 OK 100 100 100 100 3.8-4.1 4.4=100 H GLN 49 + HB3 ASP 46 OK 62 68 100 91 2.8-3.1 9367/9373=49...(5) HD22 ASN 87 - HB3 ASN 85 far 0 99 0 - 6.6-8.3 H LEU 83 - HB3 ASN 85 far 0 65 0 - 7.2-7.8 H ARG 44 - HB3 ASP 46 far 0 42 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (7.56, 4.31, 55.01 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + HA GLN 86 OK 100 100 100 100 2.9-2.9 3.0=100 HD22 ASN 87 - HA GLN 86 far 0 99 0 - 4.7-6.7 H LEU 83 - HA GLN 86 far 0 65 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (4.31, 4.31, 55.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 86 + HA GLN 86 OK 100 100 - 100 Peak 3327 from cnoeabs.peaks (2.27, 4.31, 55.01 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HA GLN 86 OK 99 100 100 99 2.5-2.6 3.0=89, 3.0/3330=39...(13) HG2 GLN 86 + HA GLN 86 OK 87 92 100 95 2.4-2.6 3353=58, 1.8/3330=55...(12) HG3 GLN 89 - HA GLN 86 far 0 79 0 - 7.8-11.7 HG2 GLN 89 - HA GLN 86 far 0 93 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (1.83, 4.31, 55.01 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HA GLN 86 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 89 - HA GLN 86 far 0 82 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3329 from cnoeabs.peaks (2.29, 4.31, 55.01 ppm; 2.77 A): 2 out of 3 assignments used, quality = 0.99: * HG2 GLN 86 + HA GLN 86 OK 94 100 100 94 2.4-2.6 3353=58, 1.8/3330=52...(12) HB2 GLN 86 + HA GLN 86 OK 90 92 100 98 2.5-2.6 3.0=82, 3.0/3330=37...(13) HG2 GLN 89 - HA GLN 86 far 0 59 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (2.50, 4.31, 55.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + HA GLN 86 OK 100 100 100 100 2.9-3.1 3362=88, 1.8/3353=68...(13) HG3 GLN 81 - HA GLN 86 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3333 from cnoeabs.peaks (8.09, 4.31, 55.01 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HA GLN 86 OK 100 100 100 100 3.2-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (7.56, 2.27, 29.86 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.63: H GLU 75 + HB2 GLU 75 OK 63 64 100 99 2.5-2.7 7061=82, 7063/3.0=40...(17) ! H GLN 86 - HB2 GLN 86 far 0 100 0 - 3.6-3.6 H GLU 75 - HB3 GLU 75 far 0 63 0 - 3.6-3.6 HD21 ASN 78 - HB3 GLU 75 far 0 84 0 - 5.1-5.7 HD21 ASN 78 - HB2 GLU 75 far 0 85 0 - 5.9-6.5 H LEU 83 - HB2 GLN 86 far 0 65 0 - 6.1-6.5 HD22 ASN 87 - HB2 GLN 86 far 0 99 0 - 6.4-8.0 H ARG 44 - HB2 GLN 19 far 0 69 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (4.31, 2.27, 29.86 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 86 + HB2 GLN 86 OK 100 100 100 100 2.5-2.6 3.0=100 HA ASN 87 - HB2 GLN 86 far 0 82 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (2.27, 2.27, 29.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HB2 GLN 86 OK 100 100 - 100 HB2 GLN 19 + HB2 GLN 19 OK 100 100 - 100 HB2 GLU 75 + HB2 GLU 75 OK 84 84 - 100 HB3 GLU 75 + HB3 GLU 75 OK 84 84 - 100 Peak 3337 from cnoeabs.peaks (1.83, 2.27, 29.86 ppm; 2.98 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLN 86 + HB2 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 17 - HB2 GLN 19 far 0 82 0 - 3.8-6.1 HB VAL 76 - HB2 GLU 75 far 0 79 0 - 4.8-5.0 HB VAL 76 - HB3 GLU 75 far 0 79 0 - 6.0-6.2 HB3 LEU 12 - HB2 GLU 75 far 0 57 0 - 8.2-8.8 HB2 GLN 89 - HB2 GLN 86 far 0 82 0 - 8.8-10.3 HB3 LEU 12 - HB3 GLU 75 far 0 57 0 - 9.9-10.5 HB2 GLN 89 - HB2 GLN 19 far 0 82 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3338 from cnoeabs.peaks (2.29, 2.27, 29.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB2 GLN 86 + HB2 GLN 86 OK 92 92 - 100 HB2 GLN 19 + HB2 GLN 19 OK 88 88 - 100 HB3 GLU 75 + HB3 GLU 75 OK 79 79 - 100 HB2 GLU 75 + HB2 GLU 75 OK 78 78 - 100 Reference assignment not found: HG2 GLN 86 - HB2 GLN 86 Peak 3339 from cnoeabs.peaks (2.50, 2.27, 29.86 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 86 + HB2 GLN 86 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 81 - HB3 GLU 75 far 0 83 0 - 9.0-13.1 HG3 GLN 81 - HB2 GLN 86 far 0 99 0 - 9.5-11.4 HG3 GLN 81 - HB2 GLU 75 far 0 83 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (6.76, 2.27, 29.86 ppm; 5.35 A): 1 out of 5 assignments used, quality = 1.00: * HE21 GLN 86 + HB2 GLN 86 OK 100 100 100 100 3.9-4.1 4.6=100 HD22 ASN 78 - HB3 GLU 75 far 0 77 0 - 6.6-7.1 HD22 ASN 78 - HB2 GLU 75 far 0 77 0 - 7.2-7.6 HE21 GLN 89 - HB2 GLN 19 far 0 86 0 - 7.4-14.7 HE21 GLN 89 - HB2 GLN 86 far 0 87 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (8.09, 2.27, 29.86 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HB2 GLN 86 OK 100 100 100 100 3.9-4.2 7524=100, 7525/1.8=79...(7) Violated in 0 structures by 0.00 A. Peak 3343 from cnoeabs.peaks (7.56, 1.83, 29.86 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 86 + HB3 GLN 86 OK 100 100 100 100 2.3-2.4 7499=100, 7501/3.0=62...(14) H LEU 83 - HB3 GLN 86 far 0 65 0 - 4.4-4.8 HD22 ASN 87 - HB3 GLN 86 far 0 99 0 - 6.7-8.0 Violated in 0 structures by 0.00 A. Peak 3344 from cnoeabs.peaks (4.31, 1.83, 29.86 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 86 + HB3 GLN 86 OK 100 100 100 100 3.0-3.0 3.0=100 HA ASN 87 - HB3 GLN 86 far 0 82 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (2.27, 1.83, 29.86 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 86 + HB3 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 86 - HB3 GLN 86 far 0 92 0 - 3.0-3.0 HG3 GLN 89 - HB3 GLN 86 far 0 79 0 - 6.5-10.3 HG2 GLN 89 - HB3 GLN 86 far 0 93 0 - 7.0-11.2 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (1.83, 1.83, 29.86 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 86 + HB3 GLN 86 OK 100 100 - 100 HB3 GLU 110 + HB3 GLU 110 OK 99 99 - 100 Peak 3347 from cnoeabs.peaks (2.29, 1.83, 29.86 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.92: HB2 GLN 86 + HB3 GLN 86 OK 92 92 100 100 1.8-1.8 1.8=100 ! HG2 GLN 86 - HB3 GLN 86 far 0 100 0 - 3.0-3.0 HG2 GLN 89 - HB3 GLN 86 far 0 59 0 - 7.0-11.2 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (2.50, 1.83, 29.86 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 86 + HB3 GLN 86 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLN 81 - HB3 GLN 86 far 0 99 0 - 7.9-9.9 HB3 TYR 39 - HB3 GLU 110 far 0 99 0 - 8.8-23.5 HE3 LYS 13 - HB3 GLU 110 far 0 89 0 - 9.7-22.5 Violated in 0 structures by 0.00 A. Peak 3351 from cnoeabs.peaks (8.09, 1.83, 29.86 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HB3 GLN 86 OK 100 100 100 100 3.2-3.6 4.6=100 H LEU 109 - HB3 GLU 110 far 3 66 5 - 4.3-6.7 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (7.56, 2.29, 34.08 ppm; 3.92 A increased from 3.69 A): 1 out of 9 assignments used, quality = 1.00: * H GLN 86 + HG2 GLN 86 OK 100 100 100 100 3.6-3.9 7501/1.8=87, 3.0/3353=70...(13) HD22 ASN 87 - HG2 GLN 89 far 0 55 0 - 4.8-12.2 H ALA 95 - HG2 GLN 96 far 0 71 0 - 5.0-7.1 H GLU 75 - HG2 GLN 72 far 0 55 0 - 5.7-6.0 H LEU 83 - HG2 GLN 89 far 0 31 0 - 6.6-11.6 H LEU 83 - HG2 GLN 86 far 0 65 0 - 6.7-7.2 HD22 ASN 87 - HG2 GLN 86 far 0 99 0 - 7.2-9.2 H GLN 86 - HG2 GLN 89 far 0 59 0 - 7.4-12.3 H ASN 68 - HG2 GLN 72 far 0 45 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 3353 from cnoeabs.peaks (4.31, 2.29, 34.08 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: * HA GLN 86 + HG2 GLN 86 OK 99 100 100 99 2.4-2.6 3330/1.8=73, 4.1=52...(13) HA ASN 87 - HG2 GLN 89 poor 10 42 25 - 3.2-8.9 HA ASN 87 - HG2 GLN 86 far 0 82 0 - 7.1-7.3 HA GLN 86 - HG2 GLN 89 far 0 59 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (2.27, 2.29, 34.08 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG2 GLN 86 + HG2 GLN 86 OK 92 92 - 100 HG2 GLN 96 + HG2 GLN 96 OK 87 87 - 100 HG2 GLN 72 + HG2 GLN 72 OK 52 52 - 100 HG2 GLN 89 + HG2 GLN 89 OK 50 50 - 100 Reference assignment not found: HB2 GLN 86 - HG2 GLN 86 Peak 3355 from cnoeabs.peaks (1.83, 2.29, 34.08 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: * HB3 GLN 86 + HG2 GLN 86 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 42 42 100 100 2.3-3.0 3.0=100 HB3 LEU 12 - HG2 GLN 72 far 0 49 0 - 3.2-3.5 HB VAL 76 - HG2 GLN 72 far 0 69 0 - 5.9-6.3 HB3 GLN 86 - HG2 GLN 89 far 0 59 0 - 7.0-11.2 HB VAL 103 - HG2 GLN 96 far 0 47 0 - 7.7-9.1 HB VAL 103 - HG2 GLN 72 far 0 39 0 - 8.6-9.1 HB VAL 76 - HG2 GLN 96 far 0 81 0 - 9.6-11.5 HB2 LEU 17 - HG2 GLN 89 far 0 42 0 - 9.7-14.9 HB3 LEU 12 - HG2 GLN 96 far 0 59 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (2.29, 2.29, 34.08 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 86 + HG2 GLN 86 OK 100 100 - 100 HG2 GLN 96 + HG2 GLN 96 OK 75 75 - 100 HG2 GLN 72 + HG2 GLN 72 OK 72 72 - 100 HG2 GLN 89 + HG2 GLN 89 OK 28 28 - 100 Peak 3357 from cnoeabs.peaks (2.50, 2.29, 34.08 ppm; 2.61 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 86 + HG2 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 81 - HG2 GLN 86 far 0 99 0 - 8.7-11.0 HG3 GLN 86 - HG2 GLN 89 far 0 59 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 3358 from cnoeabs.peaks (6.76, 2.29, 34.08 ppm; 4.29 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 86 + HG2 GLN 86 OK 100 100 100 100 4.1-4.1 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 45 45 100 100 2.1-3.6 3.5=100 HE21 GLN 86 - HG2 GLN 89 far 0 59 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (7.27, 2.29, 34.08 ppm; 3.64 A): 1 out of 13 assignments used, quality = 1.00: * HE22 GLN 86 + HG2 GLN 86 OK 100 100 100 100 3.5-3.6 3.5=100 QE PHE 104 - HG2 GLN 96 far 2 46 5 - 3.6-4.7 H PHE 99 - HG2 GLN 96 far 0 80 0 - 4.5-5.9 QD PHE 99 - HG2 GLN 96 far 0 62 0 - 5.3-7.2 QD PHE 99 - HG2 GLN 72 far 0 52 0 - 6.6-7.2 QE PHE 79 - HG2 GLN 86 far 0 70 0 - 7.0-9.0 QE PHE 104 - HG2 GLN 72 far 0 37 0 - 7.6-8.1 HE22 GLN 86 - HG2 GLN 89 far 0 59 0 - 8.1-12.0 HZ PHE 79 - HG2 GLN 86 far 0 88 0 - 8.3-9.9 QE PHE 79 - HG2 GLN 96 far 0 54 0 - 8.8-9.8 QE PHE 79 - HG2 GLN 89 far 0 34 0 - 9.2-12.5 HE3 TRP 80 - HG2 GLN 89 far 0 39 0 - 9.3-14.7 H ASN 20 - HG2 GLN 89 far 0 28 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (8.09, 2.29, 34.08 ppm; 5.35 A increased from 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HG2 GLN 86 OK 100 100 100 100 5.1-5.3 4.9=100 H ASN 87 - HG2 GLN 89 far 9 59 15 - 5.2-10.5 Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (7.56, 2.50, 34.08 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * H GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.4-2.8 7501=100, 3352/1.8=68...(15) H LEU 83 - HG3 GLN 86 far 0 65 0 - 5.2-5.8 H LEU 83 - HG3 GLN 81 far 0 59 0 - 5.3-7.0 H GLN 86 - HG3 GLN 81 far 0 96 0 - 6.4-8.7 HD21 ASN 78 - HG3 GLN 81 far 0 96 0 - 6.5-10.0 HD22 ASN 87 - HG3 GLN 86 far 0 99 0 - 7.5-9.1 H GLU 75 - HG3 GLN 81 far 0 76 0 - 9.0-13.1 H ARG 44 - HG3 GLN 81 far 0 63 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (4.31, 2.50, 34.08 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.9-3.1 3330=100, 3353/1.8=73...(13) HA ASN 87 - HG3 GLN 86 far 0 82 0 - 6.7-6.9 HA GLN 86 - HG3 GLN 81 far 0 96 0 - 9.0-11.3 HA ASN 87 - HG3 GLN 81 far 0 76 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (2.27, 2.50, 34.08 ppm; 2.66 A): 1 out of 8 assignments used, quality = 0.92: HG2 GLN 86 + HG3 GLN 86 OK 92 92 100 100 1.8-1.8 1.8=100 ! HB2 GLN 86 - HG3 GLN 86 far 0 100 0 - 3.0-3.0 HG2 GLN 86 - HG3 GLN 81 far 0 85 0 - 8.7-11.0 HG3 GLN 89 - HG3 GLN 86 far 0 79 0 - 8.8-12.7 HB3 GLU 75 - HG3 GLN 81 far 0 96 0 - 9.0-13.1 HG2 GLN 89 - HG3 GLN 86 far 0 93 0 - 9.2-13.6 HB2 GLN 86 - HG3 GLN 81 far 0 96 0 - 9.5-11.4 HB2 GLU 75 - HG3 GLN 81 far 0 96 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3364 from cnoeabs.peaks (1.83, 2.50, 34.08 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 GLN 86 - HG3 GLN 81 far 0 96 0 - 7.9-9.9 HB VAL 76 - HG3 GLN 81 far 0 91 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (2.29, 2.50, 34.08 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLN 86 + HG3 GLN 86 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 86 - HG3 GLN 86 far 0 92 0 - 3.0-3.0 HG2 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.7-11.0 HB3 GLU 75 - HG3 GLN 81 far 0 91 0 - 9.0-13.1 HG2 GLN 89 - HG3 GLN 86 far 0 59 0 - 9.2-13.6 HB2 GLN 86 - HG3 GLN 81 far 0 85 0 - 9.5-11.4 HB2 GLU 75 - HG3 GLN 81 far 0 91 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3366 from cnoeabs.peaks (2.50, 2.50, 34.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 86 + HG3 GLN 86 OK 100 100 - 100 HG3 GLN 81 + HG3 GLN 81 OK 95 95 - 100 Peak 3367 from cnoeabs.peaks (6.76, 2.50, 34.08 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HE21 GLN 86 + HG3 GLN 86 OK 100 100 100 100 3.6-3.7 3.5=100 HD22 ASN 78 - HG3 GLN 81 far 0 90 0 - 6.4-9.9 HE21 GLN 86 - HG3 GLN 81 far 0 96 0 - 8.1-10.5 HE21 GLN 89 - HG3 GLN 86 far 0 87 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 3368 from cnoeabs.peaks (7.27, 2.50, 34.08 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: * HE22 GLN 86 + HG3 GLN 86 OK 100 100 100 100 2.5-2.7 7519=100, 7518/3.0=56...(10) HH2 TRP 42 - HG3 GLN 81 lone 3 96 30 10 2.7-5.5 10642/3.0=3, 10619/4.9=2...(5) HE3 TRP 80 - HG3 GLN 81 far 0 72 0 - 3.8-5.3 QE PHE 79 - HG3 GLN 86 far 0 70 0 - 6.6-8.3 HE22 GLN 86 - HG3 GLN 81 far 0 96 0 - 7.3-9.3 HZ PHE 79 - HG3 GLN 86 far 0 88 0 - 8.0-9.5 QE PHE 79 - HG3 GLN 81 far 0 63 0 - 8.2-10.9 HE3 TRP 80 - HG3 GLN 86 far 0 79 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (8.09, 2.50, 34.08 ppm; 4.83 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 87 + HG3 GLN 86 OK 100 100 100 100 4.5-4.8 4.9=97, 7522/7501=86...(7) H ASN 87 - HG3 GLN 81 far 0 96 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 3370 from cnoeabs.peaks (8.09, 4.28, 53.92 ppm; 2.75 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HA ASN 87 OK 100 100 100 100 2.3-2.3 7530=100, 7535/7550=38...(11) Violated in 0 structures by 0.00 A. Peak 3371 from cnoeabs.peaks (4.28, 4.28, 53.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 87 + HA ASN 87 OK 100 100 - 100 Peak 3372 from cnoeabs.peaks (2.69, 4.28, 53.92 ppm; 3.18 A increased from 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 87 + HA ASN 87 OK 100 100 100 100 3.0-3.0 3.0=100 HE2 LYS 84 - HA ASN 87 far 0 100 0 - 5.3-8.3 HB2 ASP 82 - HA ASN 87 far 0 98 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (3.11, 4.28, 53.92 ppm; 3.02 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + HA ASN 87 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 3375 from cnoeabs.peaks (7.55, 4.28, 53.92 ppm; 4.52 A increased from 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HD22 ASN 87 + HA ASN 87 OK 100 100 100 100 3.5-4.3 4.4=100 H GLN 86 + HA ASN 87 OK 33 99 35 95 4.5-4.7 7522/7530=90, 10664/10052=48 H LEU 83 - HA ASN 87 far 0 85 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 3376 from cnoeabs.peaks (8.04, 4.28, 53.92 ppm; 3.06 A increased from 2.88 A): 1 out of 1 assignment used, quality = 0.98: * H LYS 88 + HA ASN 87 OK 98 100 100 98 2.7-2.9 7550=84, 7535/7530=58...(7) Violated in 0 structures by 0.00 A. Peak 3377 from cnoeabs.peaks (8.09, 2.69, 36.95 ppm; 3.66 A increased from 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HB2 ASN 87 OK 100 100 100 100 3.3-3.6 7531=100, 7530/3.0=73...(6) Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (4.28, 2.69, 36.95 ppm; 3.14 A increased from 2.79 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 87 + HB2 ASN 87 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 86 - HB2 ASN 87 far 0 82 0 - 4.1-4.5 Violated in 0 structures by 0.00 A. Peak 3379 from cnoeabs.peaks (2.69, 2.69, 36.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 87 + HB2 ASN 87 OK 100 100 - 100 Peak 3380 from cnoeabs.peaks (3.11, 2.69, 36.95 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 87 + HB2 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (6.82, 2.69, 36.95 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 87 + HB2 ASN 87 OK 100 100 100 100 3.4-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3382 from cnoeabs.peaks (7.55, 2.69, 36.95 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HD22 ASN 87 + HB2 ASN 87 OK 100 100 100 100 2.1-3.3 7545=97, 7546/1.8=76 H GLN 86 - HB2 ASN 87 far 0 99 0 - 5.2-5.7 H LEU 83 - HB2 ASN 87 far 0 85 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3383 from cnoeabs.peaks (8.04, 2.69, 36.95 ppm; 4.30 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 88 + HB2 ASN 87 OK 99 100 100 99 4.1-4.4 4.3=99 Violated in 2 structures by 0.01 A. Peak 3384 from cnoeabs.peaks (8.09, 3.11, 36.95 ppm; 4.28 A increased from 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 87 + HB3 ASN 87 OK 100 100 100 100 4.0-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 3385 from cnoeabs.peaks (4.28, 3.11, 36.95 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: * HA ASN 87 + HB3 ASN 87 OK 99 100 100 99 2.4-2.6 3.0=95, 7530/4.0=33...(9) HA GLN 86 - HB3 ASN 87 far 0 82 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (2.69, 3.11, 36.95 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASN 87 far 0 100 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 3387 from cnoeabs.peaks (3.11, 3.11, 36.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASN 87 + HB3 ASN 87 OK 100 100 - 100 HB3 ASN 71 + HB3 ASN 71 OK 98 98 - 100 Peak 3388 from cnoeabs.peaks (6.82, 3.11, 36.95 ppm; 3.67 A): 2 out of 2 assignments used, quality = 0.95: HD21 ASN 71 + HB3 ASN 71 OK 91 91 100 100 3.4-3.5 3.5=100 * HD21 ASN 87 + HB3 ASN 87 OK 40 100 40 100 3.4-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (7.55, 3.11, 36.95 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HD22 ASN 87 + HB3 ASN 87 OK 100 100 100 100 2.1-3.1 3.5=100 H GLN 86 - HB3 ASN 87 far 0 99 0 - 6.3-6.4 H GLU 75 - HB3 ASN 71 far 0 92 0 - 6.3-6.5 H LEU 83 - HB3 ASN 87 far 0 85 0 - 9.1-9.4 HD21 ASN 78 - HB3 ASN 71 far 0 93 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (8.04, 3.11, 36.95 ppm; 4.53 A increased from 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HB3 ASN 87 OK 100 100 100 100 4.3-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 3391 from cnoeabs.peaks (8.04, 4.50, 54.47 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HA LYS 88 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (4.50, 4.50, 54.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 88 + HA LYS 88 OK 100 100 - 100 Peak 3393 from cnoeabs.peaks (1.39, 4.50, 54.47 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 88 + HA LYS 88 OK 100 100 100 100 2.4-2.7 3.0=100 HD3 LYS 84 - HA LYS 88 far 0 92 0 - 9.0-11.7 HG3 LYS 84 - HA LYS 88 far 0 96 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3394 from cnoeabs.peaks (1.69, 4.50, 54.47 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + HA LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3395 from cnoeabs.peaks (1.20, 4.50, 54.47 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 88 + HA LYS 88 OK 100 100 100 100 2.3-2.6 3425=98, 1.8/3396=70...(27) HG2 LYS 84 - HA LYS 88 far 0 99 0 - 8.6-11.4 HD2 LYS 84 - HA LYS 88 far 0 100 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (1.32, 4.50, 54.47 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 88 + HA LYS 88 OK 100 100 100 100 2.7-3.3 3436=93, 1.8/3395=74...(29) HG LEU 83 - HA LYS 88 far 0 77 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 3397 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 88 + HA LYS 88 OK 100 100 100 100 4.0-4.5 3.0/3395=83, 3.0/3396=82...(35) * HD2 LYS 88 + HA LYS 88 OK 55 100 55 100 4.5-4.9 3462/3396=86...(32) HB3 LEU 83 - HA LYS 88 far 0 65 0 - 6.1-7.0 HB3 LYS 84 - HA LYS 88 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3398 from cnoeabs.peaks (1.52, 4.50, 54.47 ppm; 4.59 A increased from 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 88 + HA LYS 88 OK 100 100 100 100 4.0-4.5 3.0/3395=83, 3.0/3396=82...(35) HD2 LYS 88 + HA LYS 88 OK 55 100 55 100 4.5-4.9 3462/3396=86...(32) HB3 LEU 83 - HA LYS 88 far 0 65 0 - 6.1-7.0 HB3 LYS 84 - HA LYS 88 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (2.88, 4.50, 54.47 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HA LYS 88 OK 100 100 100 100 4.5-5.0 5.8=100 HE3 LYS 88 + HA LYS 88 OK 100 100 100 100 5.6-6.0 5.8=100 HB2 ASN 85 - HA LYS 88 far 0 92 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 3400 from cnoeabs.peaks (2.88, 4.50, 54.47 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HA LYS 88 OK 100 100 100 100 5.6-6.0 5.8=100 HE2 LYS 88 + HA LYS 88 OK 100 100 100 100 4.5-5.0 5.8=100 HB2 ASN 85 - HA LYS 88 far 0 96 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (8.32, 4.50, 54.47 ppm; 3.58 A increased from 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HA LYS 88 OK 100 100 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (8.04, 1.39, 35.33 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HB2 LYS 88 OK 100 100 100 100 3.5-3.6 7556=100, 3413/1.8=81...(16) Violated in 0 structures by 0.00 A. Peak 3403 from cnoeabs.peaks (4.50, 1.39, 35.33 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.4-2.7 3.0=100 HA GLN 89 - HB2 LYS 88 far 0 100 0 - 4.2-5.5 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (1.39, 1.39, 35.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 88 + HB2 LYS 88 OK 100 100 - 100 Peak 3405 from cnoeabs.peaks (1.69, 1.39, 35.33 ppm; 2.81 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (1.20, 1.39, 35.33 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 LYS 84 - HB2 LYS 88 far 0 99 0 - 8.2-11.6 HD2 LYS 84 - HB2 LYS 88 far 0 100 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3407 from cnoeabs.peaks (1.32, 1.39, 35.33 ppm; 3.14 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 83 - HB2 LYS 88 far 0 77 0 - 5.2-6.2 QB ALA 93 - HB2 LYS 88 far 0 99 0 - 9.0-10.4 HB3 LYS 98 - HB2 LYS 88 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (1.52, 1.39, 35.33 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.2-2.8 3.7=89, 3.0/3426=57...(46) * HD2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.6-3.5 3.7=89, 3451/3.0=70...(46) HB3 LEU 83 - HB2 LYS 88 far 0 65 0 - 4.8-6.1 HB3 LYS 84 - HB2 LYS 88 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (1.52, 1.39, 35.33 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.2-2.8 3.7=89, 3.0/3426=57...(46) HD2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 2.6-3.5 3.7=89, 3451/3.0=70...(46) HB3 LEU 83 - HB2 LYS 88 far 0 65 0 - 4.8-6.1 HB3 LYS 84 - HB2 LYS 88 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3410 from cnoeabs.peaks (2.88, 1.39, 35.33 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 4.1-4.6 4.8=100 HE3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 4.5-4.9 4.8=100 HB2 ASN 85 - HB2 LYS 88 far 0 92 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3411 from cnoeabs.peaks (2.88, 1.39, 35.33 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HB2 LYS 88 OK 100 100 100 100 4.5-4.9 4.8=100 HE2 LYS 88 + HB2 LYS 88 OK 100 100 100 100 4.1-4.6 4.8=100 HB2 ASN 85 - HB2 LYS 88 far 0 96 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3412 from cnoeabs.peaks (8.32, 1.39, 35.33 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB2 LYS 88 OK 100 100 100 100 2.4-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (8.04, 1.69, 35.33 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.2-2.6 7557=85, 7556/1.8=68...(19) Violated in 0 structures by 0.00 A. Peak 3414 from cnoeabs.peaks (4.50, 1.69, 35.33 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 89 - HB3 LYS 88 far 0 100 0 - 4.5-5.0 HA TYR 39 - HB VAL 25 far 0 74 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 3415 from cnoeabs.peaks (1.39, 1.69, 35.33 ppm; 2.65 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 58 - HB VAL 25 far 0 67 0 - 7.3-7.8 HG LEU 70 - HB VAL 25 far 0 56 0 - 7.5-8.1 HD3 LYS 84 - HB3 LYS 88 far 0 92 0 - 7.6-10.2 HG13 ILE 11 - HB VAL 25 far 0 65 0 - 7.8-8.0 HG3 LYS 84 - HB3 LYS 88 far 0 96 0 - 8.0-9.2 QB ALA 47 - HB VAL 25 far 0 56 0 - 8.4-8.6 HB3 LYS 52 - HB VAL 25 far 0 93 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (1.69, 1.69, 35.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 88 + HB3 LYS 88 OK 100 100 - 100 HB VAL 25 + HB VAL 25 OK 84 84 - 100 Peak 3417 from cnoeabs.peaks (1.20, 1.69, 35.33 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 12 - HB VAL 25 far 0 86 0 - 5.9-6.4 HG2 LYS 84 - HB3 LYS 88 far 0 99 0 - 6.8-9.9 HD2 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.1-10.2 HG13 ILE 23 - HB VAL 25 far 0 63 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3418 from cnoeabs.peaks (1.32, 1.69, 35.33 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.99: * HG3 LYS 88 + HB3 LYS 88 OK 99 100 100 99 2.3-2.5 3.0=99 HG LEU 83 - HB3 LYS 88 far 0 77 0 - 4.3-4.8 HB2 LYS 13 - HB VAL 25 far 0 89 0 - 6.5-7.1 QB ALA 93 - HB3 LYS 88 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3419 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.3-3.1 3.7=63, 3451/3418=58...(42) HD3 LYS 88 + HB3 LYS 88 OK 75 100 75 100 2.6-3.5 3.7=63, 3.0/3418=54...(45) HB3 LEU 83 - HB3 LYS 88 far 0 65 0 - 3.6-4.4 QB ALA 73 - HB VAL 25 far 0 93 0 - 6.5-7.0 HG LEU 12 - HB VAL 25 far 0 92 0 - 6.5-7.0 HB3 LEU 51 - HB VAL 25 far 0 54 0 - 6.6-7.2 HB3 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.4-8.6 HB3 LYS 58 - HB VAL 25 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (1.52, 1.69, 35.33 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: HD2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 2.3-3.1 3.7=63, 3451/3418=58...(42) * HD3 LYS 88 + HB3 LYS 88 OK 75 100 75 100 2.6-3.5 3.7=63, 3.0/3418=54...(45) HB3 LEU 83 - HB3 LYS 88 far 0 65 0 - 3.6-4.4 QB ALA 73 - HB VAL 25 far 0 93 0 - 6.5-7.0 HG LEU 12 - HB VAL 25 far 0 92 0 - 6.5-7.0 HB3 LEU 51 - HB VAL 25 far 0 54 0 - 6.6-7.2 HB3 LYS 84 - HB3 LYS 88 far 0 100 0 - 7.4-8.6 HB3 LYS 58 - HB VAL 25 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3421 from cnoeabs.peaks (2.88, 1.69, 35.33 ppm; 4.68 A increased from 4.41 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.9-4.6 3473/3418=95, 4.8=91...(30) HE3 LYS 88 + HB3 LYS 88 OK 65 100 65 100 4.3-4.9 4.8=91, 3475/3.7=89...(38) HE2 LYS 58 - HB VAL 25 far 0 86 0 - 7.2-8.2 HB2 ASN 85 - HB3 LYS 88 far 0 92 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (2.88, 1.69, 35.33 ppm; 4.68 A increased from 4.41 A): 2 out of 4 assignments used, quality = 1.00: HE2 LYS 88 + HB3 LYS 88 OK 100 100 100 100 3.9-4.6 3484/3418=95, 4.8=91...(30) * HE3 LYS 88 + HB3 LYS 88 OK 65 100 65 100 4.3-4.9 4.8=91, 3485/3.7=89...(38) HE2 LYS 58 - HB VAL 25 far 0 82 0 - 7.2-8.2 HB2 ASN 85 - HB3 LYS 88 far 0 96 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3423 from cnoeabs.peaks (8.32, 1.69, 35.33 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB3 LYS 88 OK 100 100 100 100 2.3-4.0 7569=100, 7571/3418=50...(8) Violated in 0 structures by 0.00 A. Peak 3424 from cnoeabs.peaks (8.04, 1.20, 24.94 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.1-4.1 7558=100, 7559/1.8=85...(19) H GLN 50 - HG13 ILE 23 far 0 45 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 3425 from cnoeabs.peaks (4.50, 1.20, 24.94 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.3-2.6 3395=100, 3396/1.8=71...(27) HA TYR 39 - HG13 ILE 23 far 0 32 0 - 5.2-5.9 HA GLN 89 - HG2 LYS 88 far 0 100 0 - 6.0-7.0 HA ALA 45 - HG13 ILE 23 far 0 41 0 - 9.3-9.4 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (1.39, 1.20, 24.94 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.4-2.6 3.0=94, 3.0/3395=37...(30) QB ALA 47 - HG13 ILE 23 poor 18 23 100 77 1.9-2.1 8303/2.1=34...(9) HG LEU 70 - HG13 ILE 23 far 0 23 0 - 9.8-10.4 HB3 LYS 52 - HG13 ILE 23 far 0 45 0 - 9.9-10.8 HD3 LYS 84 - HG2 LYS 88 far 0 92 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (1.69, 1.20, 24.94 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 23 + HG13 ILE 23 OK 28 28 100 100 1.8-1.8 1.8=100 HB VAL 25 - HG13 ILE 23 far 0 39 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3428 from cnoeabs.peaks (1.20, 1.20, 24.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 88 + HG2 LYS 88 OK 100 100 - 100 HG13 ILE 23 + HG13 ILE 23 OK 27 27 - 100 Peak 3429 from cnoeabs.peaks (1.32, 1.20, 24.94 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 83 - HG2 LYS 88 far 0 77 0 - 6.6-7.3 HB2 LYS 13 - HG13 ILE 23 far 0 42 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: HD3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.3-2.8 3.0=97, 3.0/3483=42...(41) * HD2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.9-3.0 3.0=97, 3451/1.8=73...(45) QB ALA 73 - HG13 ILE 23 far 0 45 0 - 4.9-5.2 HB3 LEU 51 - HG13 ILE 23 far 0 23 0 - 6.0-6.7 HB3 LEU 83 - HG2 LYS 88 far 0 65 0 - 6.5-7.3 HG LEU 12 - HG13 ILE 23 far 0 44 0 - 6.8-7.1 HB3 LYS 84 - HG2 LYS 88 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (1.52, 1.20, 24.94 ppm; 2.94 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.3-2.8 3.0=97, 3.0/3483=42...(41) HD2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.9-3.0 3.0=97, 3451/1.8=73...(45) QB ALA 73 - HG13 ILE 23 far 0 45 0 - 4.9-5.2 HB3 LEU 51 - HG13 ILE 23 far 0 23 0 - 6.0-6.7 HB3 LEU 83 - HG2 LYS 88 far 0 65 0 - 6.5-7.3 HG LEU 12 - HG13 ILE 23 far 0 44 0 - 6.8-7.1 HB3 LYS 84 - HG2 LYS 88 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (2.88, 1.20, 24.94 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-3.1 3472=100, 3473/1.8=84...(36) HE3 LYS 88 - HG2 LYS 88 far 10 100 10 - 3.3-4.0 HB2 ASN 85 - HG2 LYS 88 far 0 92 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 3433 from cnoeabs.peaks (2.88, 1.20, 24.94 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 88 + HG2 LYS 88 OK 100 100 100 100 2.2-3.1 3483=100, 3484/1.8=84...(36) ! HE3 LYS 88 - HG2 LYS 88 far 10 100 10 - 3.3-4.0 HB2 ASN 85 - HG2 LYS 88 far 0 96 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (8.32, 1.20, 24.94 ppm; 5.23 A increased from 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 89 + HG2 LYS 88 OK 100 100 100 100 3.4-5.0 7570=100, 7571/1.8=92...(8) H ILE 77 - HG13 ILE 23 far 0 35 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 3435 from cnoeabs.peaks (8.04, 1.32, 24.94 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.0-3.0 7559=100, 7558/1.8=72...(22) Violated in 0 structures by 0.00 A. Peak 3436 from cnoeabs.peaks (4.50, 1.32, 24.94 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.7-3.3 3396=100, 3395/1.8=77...(29) HA GLN 89 - HG3 LYS 88 far 0 100 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 3437 from cnoeabs.peaks (1.39, 1.32, 24.94 ppm; 3.06 A increased from 2.58 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 LYS 84 - HG3 LYS 88 far 0 96 0 - 8.6-10.5 HD3 LYS 84 - HG3 LYS 88 far 0 92 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (1.69, 1.32, 24.94 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (1.20, 1.32, 24.94 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 - HG3 LYS 88 far 0 99 0 - 7.5-11.0 HD2 LYS 84 - HG3 LYS 88 far 0 100 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (1.32, 1.32, 24.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 88 + HG3 LYS 88 OK 100 100 - 100 Peak 3441 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-2.7 3462=100, 3.0/3473=44...(45) HD3 LYS 88 - HG3 LYS 88 far 0 100 0 - 2.9-3.0 HB3 LEU 83 - HG3 LYS 88 far 0 65 0 - 5.0-6.6 HB3 LYS 84 - HG3 LYS 88 far 0 100 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 3442 from cnoeabs.peaks (1.52, 1.32, 24.94 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: HD2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.2-2.7 3462=100, 3.0/3473=44...(45) ! HD3 LYS 88 - HG3 LYS 88 far 0 100 0 - 2.9-3.0 HB3 LEU 83 - HG3 LYS 88 far 0 65 0 - 5.0-6.6 HB3 LYS 84 - HG3 LYS 88 far 0 100 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 3443 from cnoeabs.peaks (2.88, 1.32, 24.94 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.1-3.0 3473=100, 3472/1.8=72...(35) HE3 LYS 88 - HG3 LYS 88 poor 20 100 20 - 3.1-3.8 HB2 ASN 85 - HG3 LYS 88 far 0 92 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 3444 from cnoeabs.peaks (2.88, 1.32, 24.94 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 88 + HG3 LYS 88 OK 100 100 100 100 2.1-3.0 3484=100, 3483/1.8=72...(35) ! HE3 LYS 88 - HG3 LYS 88 poor 20 100 20 100 3.1-3.8 1.8/3473=84...(36) HB2 ASN 85 - HG3 LYS 88 far 0 96 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 3445 from cnoeabs.peaks (8.32, 1.32, 24.94 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HG3 LYS 88 OK 100 100 100 100 4.2-4.9 7571=100, 7569/3418=82...(8) Violated in 0 structures by 0.00 A. Peak 3446 from cnoeabs.peaks (8.04, 1.52, 28.76 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.9-4.5 7559/3462=89...(24) H LYS 88 + HD3 LYS 88 OK 70 100 70 100 4.5-5.2 7559/3.0=86, 7558/3.0=81...(24) Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (4.50, 1.52, 28.76 ppm; 4.57 A increased from 4.07 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 88 + HD3 LYS 88 OK 100 100 100 100 4.0-4.5 3395/3.0=83, 3396/3.0=82...(35) * HA LYS 88 + HD2 LYS 88 OK 45 100 45 100 4.5-4.9 3396/3462=85...(32) HA GLN 89 - HD2 LYS 88 far 0 100 0 - 6.3-7.6 HA GLN 89 - HD3 LYS 88 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 3448 from cnoeabs.peaks (1.39, 1.52, 28.76 ppm; 3.05 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.2-2.8 3.7=55, 3426/3.0=43...(45) * HB2 LYS 88 + HD2 LYS 88 OK 80 100 80 100 2.6-3.5 3.7=55, 3.0/3462=53...(46) HD3 LYS 84 - HD2 LYS 88 far 0 92 0 - 9.3-11.6 HG3 LYS 84 - HD2 LYS 88 far 0 96 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3449 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.3-3.1 3.7=70, 3418/3451=62...(42) HB3 LYS 88 + HD3 LYS 88 OK 85 100 85 100 2.6-3.5 3.7=70, 3418/3.0=57...(45) Violated in 0 structures by 0.00 A. Peak 3450 from cnoeabs.peaks (1.20, 1.52, 28.76 ppm; 2.92 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.3-2.8 3.0=95, 3483/3.0=42...(41) * HG2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.9-3.0 3.0=95, 1.8/3462=72...(45) HG2 LYS 84 - HD2 LYS 88 far 0 99 0 - 7.9-11.2 HD2 LYS 84 - HD2 LYS 88 far 0 100 0 - 8.9-11.7 HG2 LYS 84 - HD3 LYS 88 far 0 99 0 - 8.9-12.8 HD2 LYS 84 - HD3 LYS 88 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (1.32, 1.52, 28.76 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.7 3441=96, 3484/3.0=42...(45) HG3 LYS 88 - HD3 LYS 88 far 0 100 0 - 2.9-3.0 HG LEU 83 - HD2 LYS 88 far 0 77 0 - 4.2-4.8 HG LEU 83 - HD3 LYS 88 far 0 77 0 - 5.0-6.4 HB3 LYS 98 - HD2 LYS 88 far 0 99 0 - 8.7-10.3 HB3 LYS 98 - HD3 LYS 88 far 0 99 0 - 8.9-10.6 QB ALA 93 - HD3 LYS 88 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 * HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Peak 3453 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Reference assignment not found: HD3 LYS 88 - HD2 LYS 88 Peak 3454 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 3 out of 6 assignments used, quality = 1.00: HE3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.3 3474=100, 3.8/3451=31...(33) * HE2 LYS 88 + HD2 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 1.8/3475=74...(25) HE3 LYS 88 + HD3 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 3475/1.8=74...(31) HE2 LYS 88 - HD3 LYS 88 far 15 100 15 - 2.7-3.0 HB2 ASN 85 - HD2 LYS 88 far 0 92 0 - 7.2-9.9 HB2 ASN 85 - HD3 LYS 88 far 0 92 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 3455 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 3 out of 6 assignments used, quality = 1.00: * HE3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.3 3486=100, 3.8/3451=31...(33) HE3 LYS 88 + HD3 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 3485/1.8=74...(31) HE2 LYS 88 + HD2 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 1.8/3475=74...(25) HE2 LYS 88 - HD3 LYS 88 far 15 100 15 - 2.7-3.0 HB2 ASN 85 - HD2 LYS 88 far 0 96 0 - 7.2-9.9 HB2 ASN 85 - HD3 LYS 88 far 0 96 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (8.32, 1.52, 28.76 ppm; 5.78 A increased from 5.13 A): 2 out of 2 assignments used, quality = 1.00: H GLN 89 + HD3 LYS 88 OK 100 100 100 100 4.4-5.8 7571/3.0=88, 7569/3.7=88...(7) * H GLN 89 + HD2 LYS 88 OK 100 100 100 100 4.3-5.8 7571/3462=91...(6) Violated in 0 structures by 0.00 A. Peak 3457 from cnoeabs.peaks (8.04, 1.52, 28.76 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: H LYS 88 + HD2 LYS 88 OK 100 100 100 100 3.9-4.5 7559/3462=89...(24) * H LYS 88 + HD3 LYS 88 OK 70 100 70 100 4.5-5.2 7559/3.0=86, 7558/3.0=81...(24) Violated in 0 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (4.50, 1.52, 28.76 ppm; 4.57 A increased from 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 88 + HD3 LYS 88 OK 100 100 100 100 4.0-4.5 3395/3.0=83, 3396/3.0=82...(35) HA LYS 88 + HD2 LYS 88 OK 45 100 45 100 4.5-4.9 3396/3462=85...(32) HA GLN 89 - HD2 LYS 88 far 0 100 0 - 6.3-7.6 HA GLN 89 - HD3 LYS 88 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (1.39, 1.52, 28.76 ppm; 3.05 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.2-2.8 3.7=55, 3426/3.0=43...(45) HB2 LYS 88 + HD2 LYS 88 OK 80 100 80 100 2.6-3.5 3.7=55, 3.0/3462=53...(46) HD3 LYS 84 - HD2 LYS 88 far 0 92 0 - 9.3-11.6 HG3 LYS 84 - HD2 LYS 88 far 0 96 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (1.69, 1.52, 28.76 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.3-3.1 3.7=70, 3418/3451=62...(42) * HB3 LYS 88 + HD3 LYS 88 OK 85 100 85 100 2.6-3.5 3.7=70, 3418/3.0=57...(45) Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (1.20, 1.52, 28.76 ppm; 2.92 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 88 + HD3 LYS 88 OK 100 100 100 100 2.3-2.8 3.0=95, 3483/3.0=42...(41) HG2 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.9-3.0 3.0=95, 1.8/3462=72...(45) HG2 LYS 84 - HD2 LYS 88 far 0 99 0 - 7.9-11.2 HD2 LYS 84 - HD2 LYS 88 far 0 100 0 - 8.9-11.7 HG2 LYS 84 - HD3 LYS 88 far 0 99 0 - 8.9-12.8 HD2 LYS 84 - HD3 LYS 88 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3462 from cnoeabs.peaks (1.32, 1.52, 28.76 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: HG3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.7 3441=96, 3484/3.0=42...(45) ! HG3 LYS 88 - HD3 LYS 88 far 0 100 0 - 2.9-3.0 HG LEU 83 - HD2 LYS 88 far 0 77 0 - 4.2-4.8 HG LEU 83 - HD3 LYS 88 far 0 77 0 - 5.0-6.4 HB3 LYS 98 - HD2 LYS 88 far 0 99 0 - 8.7-10.3 HB3 LYS 98 - HD3 LYS 88 far 0 99 0 - 8.9-10.6 QB ALA 93 - HD3 LYS 88 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3463 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Reference assignment not found: HD2 LYS 88 - HD3 LYS 88 Peak 3464 from cnoeabs.peaks (1.52, 1.52, 28.76 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 88 + HD3 LYS 88 OK 100 100 - 100 HD2 LYS 88 + HD2 LYS 88 OK 100 100 - 100 Peak 3465 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 3 out of 6 assignments used, quality = 1.00: HE3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.3 3474=100, 3.8/3451=31...(33) HE2 LYS 88 + HD2 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 1.8/3475=74...(25) HE3 LYS 88 + HD3 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 3475/1.8=74...(31) ! HE2 LYS 88 - HD3 LYS 88 far 15 100 15 - 2.7-3.0 HB2 ASN 85 - HD2 LYS 88 far 0 92 0 - 7.2-9.9 HB2 ASN 85 - HD3 LYS 88 far 0 92 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 3466 from cnoeabs.peaks (2.88, 1.52, 28.76 ppm; 2.76 A): 3 out of 6 assignments used, quality = 1.00: HE3 LYS 88 + HD2 LYS 88 OK 100 100 100 100 2.2-2.3 3486=100, 3.8/3451=31...(33) * HE3 LYS 88 + HD3 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 3485/1.8=74...(31) HE2 LYS 88 + HD2 LYS 88 OK 85 100 85 100 2.6-2.9 3.0=79, 1.8/3475=74...(25) HE2 LYS 88 - HD3 LYS 88 far 15 100 15 - 2.7-3.0 HB2 ASN 85 - HD2 LYS 88 far 0 96 0 - 7.2-9.9 HB2 ASN 85 - HD3 LYS 88 far 0 96 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (8.32, 1.52, 28.76 ppm; 5.78 A increased from 5.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 89 + HD3 LYS 88 OK 100 100 100 100 4.4-5.8 7571/3.0=88, 7569/3.7=88...(7) H GLN 89 + HD2 LYS 88 OK 100 100 100 100 4.3-5.8 7571/3462=91...(6) Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (8.04, 2.88, 41.89 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.85: * H LYS 88 + HE2 LYS 88 OK 85 100 85 100 4.7-5.3 7559/3473=90...(17) H LYS 88 - HE3 LYS 88 far 0 100 0 - 5.4-6.1 Violated in 4 structures by 0.03 A. Peak 3469 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 5.01 A increased from 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 88 + HE2 LYS 88 OK 100 100 100 100 4.5-5.0 3396/3473=93...(24) HA LYS 88 - HE3 LYS 88 far 0 100 0 - 5.6-6.0 HA GLN 89 - HE2 LYS 88 far 0 100 0 - 8.3-9.0 HA GLN 89 - HE3 LYS 88 far 0 100 0 - 8.5-9.5 HA TRP 60 - HE2 LYS 58 far 0 58 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3470 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.40: HD3 LYS 58 + HE2 LYS 58 OK 40 40 100 100 2.5-3.0 3.0=100 ! HB2 LYS 88 - HE2 LYS 88 far 0 100 0 - 4.1-4.6 HB2 LYS 88 - HE3 LYS 88 far 0 100 0 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (1.69, 2.88, 41.89 ppm; 4.57 A increased from 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 88 + HE2 LYS 88 OK 100 100 100 100 3.9-4.6 3418/3473=94...(30) HB3 LYS 88 + HE3 LYS 88 OK 45 100 45 100 4.3-4.9 3.7/3475=86, 4.8=85...(38) HB VAL 25 - HE2 LYS 58 far 0 53 0 - 7.2-8.2 HB3 ARG 66 - HE2 LYS 58 far 0 46 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3472 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 3.18 A increased from 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 88 + HE2 LYS 88 OK 100 100 100 100 2.2-3.1 3432=94, 1.8/3473=81...(36) HG2 LYS 88 - HE3 LYS 88 far 0 100 0 - 3.3-4.0 HG2 LYS 84 - HE3 LYS 88 far 0 99 0 - 9.5-12.4 HG2 LYS 84 - HE2 LYS 88 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.80: * HG3 LYS 88 + HE2 LYS 88 OK 80 100 80 100 2.1-3.0 3443=59, 1.8/3472=51...(34) HG3 LYS 88 - HE3 LYS 88 far 0 100 0 - 3.1-3.8 HG LEU 83 - HE3 LYS 88 far 0 77 0 - 6.0-6.4 HG LEU 83 - HE2 LYS 88 far 0 77 0 - 6.7-7.3 HB3 LYS 98 - HE3 LYS 88 far 0 98 0 - 9.2-10.5 Violated in 4 structures by 0.03 A. Peak 3474 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 1 out of 9 assignments used, quality = 0.97: HD2 LYS 88 + HE3 LYS 88 OK 97 100 100 98 2.2-2.3 3.0=54, 3451/3.8=23...(33) ! HD2 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.6-2.9 HD3 LYS 88 - HE3 LYS 88 far 0 100 0 - 2.6-2.9 HD3 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.7-3.0 HB3 LYS 58 - HE2 LYS 58 far 0 38 0 - 4.1-4.5 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 7.2-7.9 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 7.2-7.5 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.5-10.9 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3475 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 1 out of 9 assignments used, quality = 0.97: HD2 LYS 88 + HE3 LYS 88 OK 97 100 100 98 2.2-2.3 3.0=54, 3451/3.8=23...(33) HD2 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.6-2.9 HD3 LYS 88 - HE3 LYS 88 far 0 100 0 - 2.6-2.9 ! HD3 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.7-3.0 HB3 LYS 58 - HE2 LYS 58 far 0 38 0 - 4.1-4.5 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 7.2-7.9 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 7.2-7.5 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.5-10.9 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 55 55 - 100 Peak 3477 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 51 51 - 100 Reference assignment not found: HE3 LYS 88 - HE2 LYS 88 Peak 3480 from cnoeabs.peaks (4.50, 2.88, 41.89 ppm; 5.01 A increased from 4.22 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 88 + HE2 LYS 88 OK 100 100 100 100 4.5-5.0 3396/3484=93...(24) ! HA LYS 88 - HE3 LYS 88 far 0 100 0 - 5.6-6.0 HA GLN 89 - HE2 LYS 88 far 0 100 0 - 8.3-9.0 HA GLN 89 - HE3 LYS 88 far 0 100 0 - 8.5-9.5 HA TRP 60 - HE2 LYS 58 far 0 54 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3481 from cnoeabs.peaks (1.39, 2.88, 41.89 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.37: HD3 LYS 58 + HE2 LYS 58 OK 37 37 100 100 2.5-3.0 3.0=100 HB2 LYS 88 - HE2 LYS 88 far 0 100 0 - 4.1-4.6 ! HB2 LYS 88 - HE3 LYS 88 far 0 100 0 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 3482 from cnoeabs.peaks (1.69, 2.88, 41.89 ppm; 4.57 A increased from 3.65 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 88 + HE2 LYS 88 OK 100 100 100 100 3.9-4.6 3418/3484=94...(30) * HB3 LYS 88 + HE3 LYS 88 OK 45 100 45 100 4.3-4.9 3.7/3485=86, 4.8=85...(38) HB VAL 25 - HE2 LYS 58 far 0 50 0 - 7.2-8.2 HB3 ARG 66 - HE2 LYS 58 far 0 43 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3483 from cnoeabs.peaks (1.20, 2.88, 41.89 ppm; 3.18 A increased from 2.82 A): 1 out of 4 assignments used, quality = 1.00: HG2 LYS 88 + HE2 LYS 88 OK 100 100 100 100 2.2-3.1 3433=94, 1.8/3484=81...(36) ! HG2 LYS 88 - HE3 LYS 88 far 0 100 0 - 3.3-4.0 HG2 LYS 84 - HE3 LYS 88 far 0 99 0 - 9.5-12.4 HG2 LYS 84 - HE2 LYS 88 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 3484 from cnoeabs.peaks (1.32, 2.88, 41.89 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.80: HG3 LYS 88 + HE2 LYS 88 OK 80 100 80 100 2.1-3.0 3443=59, 1.8/3483=51...(34) ! HG3 LYS 88 - HE3 LYS 88 far 0 100 0 - 3.1-3.8 HG LEU 83 - HE3 LYS 88 far 0 77 0 - 6.0-6.4 HG LEU 83 - HE2 LYS 88 far 0 77 0 - 6.7-7.3 HB3 LYS 98 - HE3 LYS 88 far 0 99 0 - 9.2-10.5 Violated in 4 structures by 0.03 A. Peak 3485 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 1 out of 9 assignments used, quality = 0.98: * HD2 LYS 88 + HE3 LYS 88 OK 98 100 100 98 2.2-2.3 3.0=54, 3451/3.8=23...(33) HD2 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.6-2.9 HD3 LYS 88 - HE3 LYS 88 far 0 100 0 - 2.6-2.9 HD3 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.7-3.0 HB3 LYS 58 - HE2 LYS 58 far 0 35 0 - 4.1-4.5 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 7.2-7.9 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 7.2-7.5 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.5-10.9 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3486 from cnoeabs.peaks (1.52, 2.88, 41.89 ppm; 2.44 A): 1 out of 9 assignments used, quality = 0.98: HD2 LYS 88 + HE3 LYS 88 OK 98 100 100 98 2.2-2.3 3.0=54, 3451/3.8=23...(33) HD2 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.6-2.9 ! HD3 LYS 88 - HE3 LYS 88 far 0 100 0 - 2.6-2.9 HD3 LYS 88 - HE2 LYS 88 far 0 100 0 - 2.7-3.0 HB3 LYS 58 - HE2 LYS 58 far 0 35 0 - 4.1-4.5 HB3 LEU 83 - HE2 LYS 88 far 0 65 0 - 7.2-7.9 HB3 LEU 83 - HE3 LYS 88 far 0 65 0 - 7.2-7.5 HB3 LYS 84 - HE2 LYS 88 far 0 100 0 - 9.5-10.9 HB3 LYS 84 - HE3 LYS 88 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3487 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 51 51 - 100 Reference assignment not found: HE2 LYS 88 - HE3 LYS 88 Peak 3488 from cnoeabs.peaks (2.88, 2.88, 41.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 88 + HE3 LYS 88 OK 100 100 - 100 HE2 LYS 88 + HE2 LYS 88 OK 100 100 - 100 HE2 LYS 58 + HE2 LYS 58 OK 48 48 - 100 Peak 3490 from cnoeabs.peaks (8.32, 4.50, 55.01 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HA GLN 89 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (4.50, 4.50, 55.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 89 + HA GLN 89 OK 100 100 - 100 HA TRP 60 + HA TRP 60 OK 74 74 - 100 Peak 3492 from cnoeabs.peaks (1.86, 4.50, 55.01 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 89 + HA GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLN 86 - HA GLN 89 far 0 82 0 - 7.4-8.4 HB2 LEU 17 - HA GLN 89 far 0 100 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (1.95, 4.50, 55.01 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 89 + HA GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG13 ILE 90 - HA GLN 89 far 0 100 0 - 4.1-5.2 HB ILE 90 - HA GLN 89 far 0 71 0 - 6.0-6.3 HB3 GLN 19 - HA GLN 89 far 0 84 0 - 8.8-12.1 HB2 GLU 94 - HA GLN 89 far 0 84 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (2.25, 4.50, 55.01 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 89 + HA GLN 89 OK 99 100 100 99 2.2-3.7 4.0=76, 1.8/3527=37...(13) HG3 GLN 89 + HA GLN 89 OK 98 99 100 99 2.2-3.8 4.0=76, 3512/3.0=43...(13) HB2 GLN 86 - HA GLN 89 far 0 93 0 - 8.1-8.7 HB2 GLN 19 - HA GLN 89 far 0 96 0 - 9.7-12.1 HG3 GLU 94 - HA GLN 89 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (2.24, 4.50, 55.01 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 89 + HA GLN 89 OK 98 99 100 99 2.2-3.7 4.0=74, 1.8/3527=36...(13) * HG3 GLN 89 + HA GLN 89 OK 94 100 95 99 2.2-3.8 4.0=74, 3513/3.0=42...(13) HB2 GLN 86 - HA GLN 89 far 0 79 0 - 8.1-8.7 HB2 GLN 19 - HA GLN 89 far 0 84 0 - 9.7-12.1 HG3 GLU 94 - HA GLN 89 far 0 95 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3498 from cnoeabs.peaks (8.79, 4.50, 55.01 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 90 + HA GLN 89 OK 100 100 100 100 2.5-3.0 3.6=100 H GLU 63 - HA TRP 60 far 0 73 0 - 8.1-8.4 H ASN 85 - HA GLN 89 far 0 91 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (8.32, 1.86, 30.41 ppm; 4.23 A increased from 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB2 GLN 89 OK 100 100 100 100 3.0-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 3500 from cnoeabs.peaks (4.50, 1.86, 30.41 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 89 + HB2 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 88 - HB2 GLN 89 far 0 100 0 - 4.1-6.1 HA ALA 45 - HB3 ARG 44 far 0 81 0 - 4.3-4.8 HA GLN 19 - HB2 GLN 89 far 0 100 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (1.86, 1.86, 30.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 89 + HB2 GLN 89 OK 100 100 - 100 HB3 ARG 44 + HB3 ARG 44 OK 64 64 - 100 Peak 3502 from cnoeabs.peaks (1.95, 1.86, 30.41 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 89 + HB2 GLN 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 90 - HB2 GLN 89 far 0 100 0 - 5.9-6.9 HB ILE 90 - HB2 GLN 89 far 0 71 0 - 6.7-7.8 HG3 PRO 43 - HB3 ARG 44 far 0 61 0 - 7.7-7.8 HB3 GLN 19 - HB3 ARG 44 far 0 64 0 - 9.0-11.6 HB3 GLN 19 - HB2 GLN 89 far 0 84 0 - 9.5-13.0 HB2 GLU 94 - HB2 GLN 89 far 0 84 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3503 from cnoeabs.peaks (2.25, 1.86, 30.41 ppm; 3.09 A increased from 2.91 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 89 + HB2 GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 89 + HB2 GLN 89 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 ASN 20 - HB3 ARG 44 far 0 48 0 - 6.4-7.7 HB2 GLN 86 - HB2 GLN 89 far 0 93 0 - 8.8-10.3 HB2 GLN 19 - HB3 ARG 44 far 0 76 0 - 9.7-11.5 HB2 GLN 19 - HB2 GLN 89 far 0 96 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (2.24, 1.86, 30.41 ppm; 3.14 A increased from 2.95 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 89 + HB2 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 89 + HB2 GLN 89 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 ASN 20 - HB3 ARG 44 far 0 64 0 - 6.4-7.7 HB2 GLN 86 - HB2 GLN 89 far 0 79 0 - 8.8-10.3 HB2 GLN 19 - HB3 ARG 44 far 0 64 0 - 9.7-11.5 HB2 GLN 19 - HB2 GLN 89 far 0 84 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3507 from cnoeabs.peaks (8.79, 1.86, 30.41 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * H ILE 90 + HB2 GLN 89 OK 100 100 100 100 4.1-4.5 4.7=100 H ILE 23 - HB3 ARG 44 far 0 76 0 - 9.9-10.8 H ASN 85 - HB2 GLN 89 far 0 91 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3508 from cnoeabs.peaks (8.32, 1.95, 30.41 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 89 + HB3 GLN 89 OK 100 100 100 100 2.6-3.7 7578=100, 4.6/3516=35...(8) Violated in 0 structures by 0.00 A. Peak 3509 from cnoeabs.peaks (4.50, 1.95, 30.41 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 89 + HB3 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 88 - HB3 GLN 89 far 0 100 0 - 4.2-4.9 HA GLN 19 - HB3 GLN 89 far 0 100 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 3510 from cnoeabs.peaks (1.86, 1.95, 30.41 ppm; 2.48 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 89 + HB3 GLN 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 86 - HB3 GLN 89 far 0 82 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (1.95, 1.95, 30.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 89 + HB3 GLN 89 OK 100 100 - 100 Peak 3512 from cnoeabs.peaks (2.25, 1.95, 30.41 ppm; 2.87 A): 2 out of 4 assignments used, quality = 0.90: HG3 GLN 89 + HB3 GLN 89 OK 80 99 85 95 2.3-3.0 3.0=89, 4.9/7578=17...(8) * HG2 GLN 89 + HB3 GLN 89 OK 52 100 55 95 2.3-3.0 3.0=89, 4.9/7578=17...(8) HB2 GLN 86 - HB3 GLN 89 far 0 93 0 - 8.0-9.6 HG3 GLU 94 - HB3 GLN 89 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (2.24, 1.95, 30.41 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.91: * HG3 GLN 89 + HB3 GLN 89 OK 80 100 85 95 2.3-3.0 3.0=88, 4.9/7578=17...(8) HG2 GLN 89 + HB3 GLN 89 OK 51 99 55 95 2.3-3.0 3.0=88, 4.9/7578=17...(8) HB2 GLN 86 - HB3 GLN 89 far 0 79 0 - 8.0-9.6 HG3 GLU 94 - HB3 GLN 89 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3516 from cnoeabs.peaks (8.79, 1.95, 30.41 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.86: * H ILE 90 + HB3 GLN 89 OK 86 100 90 95 4.0-4.6 4.7=88, 4.6/7578=53, 3.0/3540=16 H ASN 85 - HB3 GLN 89 far 0 91 0 - 9.2-12.4 Violated in 3 structures by 0.01 A. Peak 3517 from cnoeabs.peaks (8.32, 2.25, 34.01 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.98: * H GLN 89 + HG2 GLN 89 OK 89 100 90 99 2.3-5.0 7578/3.0=76, 4.9=71...(9) H GLN 89 + HG3 GLN 89 OK 84 99 85 99 2.8-4.9 7578/3.0=76, 4.9=71...(9) H GLN 89 - HG2 GLN 86 far 0 59 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (4.50, 2.25, 34.01 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 89 + HG2 GLN 89 OK 99 100 100 99 2.2-3.7 4.0=77, 3494/1.8=37...(13) HA GLN 89 + HG3 GLN 89 OK 98 99 100 99 2.2-3.8 4.0=77, 3.0/3513=43...(13) HA LYS 88 - HG2 GLN 89 far 10 100 10 - 3.5-6.9 HA PRO 100 - HG2 GLN 96 far 4 83 5 - 3.4-6.4 HA LYS 88 - HG3 GLN 89 far 0 98 0 - 3.8-6.9 HA LYS 88 - HG2 GLN 86 far 0 58 0 - 6.7-7.3 HA GLN 19 - HG2 GLN 89 far 0 100 0 - 7.1-10.8 HA GLN 19 - HG3 GLN 89 far 0 98 0 - 7.6-11.5 Violated in 0 structures by 0.00 A. Peak 3519 from cnoeabs.peaks (1.86, 2.25, 34.01 ppm; 3.09 A): 4 out of 10 assignments used, quality = 1.00: * HB2 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.4-3.0 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 77 77 100 100 2.6-2.9 3.0=100 HB3 GLN 86 + HG2 GLN 86 OK 42 42 100 100 3.0-3.0 3.0=100 HB3 GLN 86 - HG3 GLN 89 far 0 79 0 - 6.5-10.3 HB3 GLN 86 - HG2 GLN 89 far 0 82 0 - 7.0-11.2 HB VAL 103 - HG2 GLN 96 far 0 80 0 - 7.7-9.1 HB VAL 76 - HG2 GLN 96 far 0 78 0 - 9.6-11.5 HB2 LEU 17 - HG2 GLN 89 far 0 100 0 - 9.7-14.9 HB3 LEU 12 - HG2 GLN 96 far 0 83 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (1.95, 2.25, 34.01 ppm; 3.10 A): 2 out of 15 assignments used, quality = 1.00: * HB3 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 90 - HG2 GLN 89 far 0 100 0 - 6.3-8.0 HG13 ILE 90 - HG3 GLN 89 far 0 99 0 - 6.5-8.7 HB ILE 90 - HG3 GLN 89 far 0 69 0 - 6.7-9.1 HG3 PRO 100 - HG2 GLN 96 far 0 81 0 - 6.8-9.8 HG2 PRO 100 - HG2 GLN 96 far 0 81 0 - 7.1-9.9 HB ILE 90 - HG2 GLN 89 far 0 71 0 - 7.4-8.7 HB3 GLN 19 - HG2 GLN 89 far 0 84 0 - 8.2-12.5 HB2 GLU 94 - HG2 GLN 96 far 0 63 0 - 8.4-9.2 HB3 GLU 101 - HG2 GLN 96 far 0 82 0 - 8.6-10.8 HB3 GLN 19 - HG3 GLN 89 far 0 81 0 - 8.9-12.9 HG13 ILE 90 - HG2 GLN 96 far 0 83 0 - 9.1-12.2 HB2 GLU 94 - HG3 GLN 89 far 0 81 0 - 9.6-12.8 HB ILE 90 - HG2 GLN 96 far 0 52 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (2.25, 2.25, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG2 GLN 89 + HG2 GLN 89 OK 100 100 - 100 HG3 GLN 89 + HG3 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 72 72 - 100 HG2 GLN 86 + HG2 GLN 86 OK 28 28 - 100 Peak 3522 from cnoeabs.peaks (2.24, 2.25, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG3 GLN 89 - HG2 GLN 89 Peak 3523 from cnoeabs.peaks (6.74, 2.25, 34.01 ppm; 4.97 A): 3 out of 5 assignments used, quality = 1.00: * HE21 GLN 89 + HG2 GLN 89 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 89 + HG3 GLN 89 OK 99 99 100 100 2.1-3.5 3.5=100 HE21 GLN 86 + HG2 GLN 86 OK 45 45 100 100 4.1-4.1 3.5=100 HE21 GLN 86 - HG3 GLN 89 far 0 84 0 - 9.2-12.7 HE21 GLN 86 - HG2 GLN 89 far 0 87 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (7.43, 2.25, 34.01 ppm; 4.18 A): 2 out of 7 assignments used, quality = 1.00: * HE22 GLN 89 + HG2 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG3 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 H GLY 97 - HG2 GLN 96 far 8 82 10 - 3.8-4.9 HZ2 TRP 16 - HG2 GLN 89 far 0 59 0 - 6.8-9.6 HZ3 TRP 16 - HG2 GLN 96 far 0 80 0 - 7.1-9.4 HZ2 TRP 16 - HG3 GLN 89 far 0 57 0 - 7.9-10.5 HZ2 TRP 16 - HG2 GLN 96 far 0 43 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (8.32, 2.24, 34.01 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.98: H GLN 89 + HG2 GLN 89 OK 89 99 90 99 2.3-5.0 7578/3.0=77, 4.9=73...(9) * H GLN 89 + HG3 GLN 89 OK 85 100 85 100 2.8-4.9 7578/3.0=77, 4.9=73...(9) Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (4.50, 2.24, 34.01 ppm; 3.65 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 89 + HG2 GLN 89 OK 98 99 100 99 2.2-3.7 4.0=73, 3494/1.8=36...(13) * HA GLN 89 + HG3 GLN 89 OK 94 100 95 99 2.2-3.8 4.0=73, 3.0/3513=42...(13) HA LYS 88 - HG2 GLN 89 far 5 98 5 - 3.5-6.9 HA PRO 100 - HG2 GLN 96 far 3 69 5 - 3.4-6.4 HA LYS 88 - HG3 GLN 89 far 0 100 0 - 3.8-6.9 HA PRO 100 - HG3 GLN 96 far 0 56 0 - 4.8-7.2 HA GLN 19 - HG2 GLN 89 far 0 98 0 - 7.1-10.8 HA GLN 19 - HG3 GLN 89 far 0 100 0 - 7.6-11.5 Violated in 0 structures by 0.00 A. Peak 3528 from cnoeabs.peaks (1.86, 2.24, 34.01 ppm; 3.06 A): 4 out of 11 assignments used, quality = 1.00: * HB2 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.3-3.0 3.0=100 HB3 GLN 96 + HG2 GLN 96 OK 63 63 100 100 2.6-2.9 3.0=100 HB3 GLN 96 + HG3 GLN 96 OK 51 51 100 100 2.2-2.3 3.0=100 HB3 GLN 86 - HG3 GLN 89 far 0 82 0 - 6.5-10.3 HB3 GLN 86 - HG2 GLN 89 far 0 79 0 - 7.0-11.2 HB VAL 103 - HG2 GLN 96 far 0 65 0 - 7.7-9.1 HB VAL 103 - HG3 GLN 96 far 0 53 0 - 8.6-10.3 HB VAL 76 - HG2 GLN 96 far 0 64 0 - 9.6-11.5 HB2 LEU 17 - HG2 GLN 89 far 0 99 0 - 9.7-14.9 HB3 LEU 12 - HG2 GLN 96 far 0 68 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (1.95, 2.24, 34.01 ppm; 3.06 A): 2 out of 20 assignments used, quality = 1.00: * HB3 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.3-3.0 3.0=100 HG13 ILE 90 - HG2 GLN 89 far 0 99 0 - 6.3-8.0 HG13 ILE 90 - HG3 GLN 89 far 0 100 0 - 6.5-8.7 HB ILE 90 - HG3 GLN 89 far 0 71 0 - 6.7-9.1 HG3 PRO 100 - HG2 GLN 96 far 0 67 0 - 6.8-9.8 HG2 PRO 100 - HG2 GLN 96 far 0 67 0 - 7.1-9.9 HB ILE 90 - HG2 GLN 89 far 0 69 0 - 7.4-8.7 HG3 PRO 100 - HG3 GLN 96 far 0 55 0 - 7.7-10.5 HB3 GLN 19 - HG2 GLN 89 far 0 81 0 - 8.2-12.5 HG2 PRO 100 - HG3 GLN 96 far 0 55 0 - 8.3-10.8 HB2 GLU 94 - HG2 GLN 96 far 0 51 0 - 8.4-9.2 HB2 GLU 94 - HG3 GLN 96 far 0 41 0 - 8.5-9.2 HB3 GLU 101 - HG2 GLN 96 far 0 67 0 - 8.6-10.8 HB3 GLN 19 - HG3 GLN 89 far 0 84 0 - 8.9-12.9 HG13 ILE 90 - HG2 GLN 96 far 0 69 0 - 9.1-12.2 HB2 GLU 94 - HG3 GLN 89 far 0 84 0 - 9.6-12.8 HB ILE 90 - HG2 GLN 96 far 0 42 0 - 9.7-11.0 HB ILE 90 - HG3 GLN 96 far 0 33 0 - 9.7-10.9 HG13 ILE 90 - HG3 GLN 96 far 0 56 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (2.25, 2.24, 34.01 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HG3 GLN 89 + HG3 GLN 89 OK 99 99 - 100 HG2 GLN 89 + HG2 GLN 89 OK 99 99 - 100 HG2 GLN 96 + HG2 GLN 96 OK 59 59 - 100 Reference assignment not found: HG2 GLN 89 - HG3 GLN 89 Peak 3531 from cnoeabs.peaks (2.24, 2.24, 34.01 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 GLN 89 + HG3 GLN 89 OK 100 100 - 100 HG2 GLN 89 + HG2 GLN 89 OK 97 97 - 100 HG2 GLN 96 + HG2 GLN 96 OK 47 47 - 100 HG3 GLN 96 + HG3 GLN 96 OK 30 30 - 100 Peak 3532 from cnoeabs.peaks (6.74, 2.24, 34.01 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 89 + HG3 GLN 89 OK 100 100 100 100 2.1-3.5 3.5=100 HE21 GLN 89 + HG2 GLN 89 OK 99 99 100 100 2.1-3.6 3.5=100 HE21 GLN 86 - HG3 GLN 89 far 0 87 0 - 9.2-12.7 HE21 GLN 86 - HG2 GLN 89 far 0 84 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 3533 from cnoeabs.peaks (7.43, 2.24, 34.01 ppm; 4.18 A): 2 out of 10 assignments used, quality = 1.00: * HE22 GLN 89 + HG3 GLN 89 OK 100 100 100 100 3.4-4.1 3.5=100 HE22 GLN 89 + HG2 GLN 89 OK 99 99 100 100 3.4-4.1 3.5=100 H GLY 97 - HG2 GLN 96 far 7 68 10 - 3.8-4.9 H GLY 97 - HG3 GLN 96 far 6 55 10 - 3.4-5.3 HZ2 TRP 16 - HG2 GLN 89 far 0 57 0 - 6.8-9.6 HZ3 TRP 16 - HG2 GLN 96 far 0 66 0 - 7.1-9.4 HZ2 TRP 16 - HG3 GLN 89 far 0 59 0 - 7.9-10.5 HZ3 TRP 16 - HG3 GLN 96 far 0 54 0 - 8.4-10.1 HZ2 TRP 16 - HG2 GLN 96 far 0 34 0 - 9.2-11.7 HZ2 TRP 16 - HG3 GLN 96 far 0 27 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (8.79, 4.68, 59.00 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + HA ILE 90 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3536 from cnoeabs.peaks (4.68, 4.68, 59.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 90 + HA ILE 90 OK 100 100 - 100 Peak 3537 from cnoeabs.peaks (1.99, 4.68, 59.00 ppm; 4.71 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 90 + HA ILE 90 OK 100 100 100 100 2.4-2.5 3.0=100 HG13 ILE 90 + HA ILE 90 OK 71 71 100 100 3.5-3.7 3.8=100 HB3 GLN 89 - HA ILE 90 poor 16 71 35 65 4.5-5.9 3516/3.0=50, ~9612=29 HB2 GLU 94 - HA ILE 90 far 0 100 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (0.78, 4.68, 59.00 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 90 + HA ILE 90 OK 100 100 100 100 2.2-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (2.13, 4.68, 59.00 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + HA ILE 90 OK 100 100 100 100 3.7-4.2 3.8=100 HG2 GLU 94 + HA ILE 90 OK 98 99 100 100 3.8-5.2 10114/3.2=92...(16) HB3 GLU 94 + HA ILE 90 OK 96 96 100 99 4.2-5.3 ~10114=59, ~10117=55...(11) Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (1.95, 4.68, 59.00 ppm; 4.90 A): 3 out of 4 assignments used, quality = 1.00: * HG13 ILE 90 + HA ILE 90 OK 100 100 100 100 3.5-3.7 3.8=100 HB ILE 90 + HA ILE 90 OK 71 71 100 100 2.4-2.5 3.0=100 HB3 GLN 89 + HA ILE 90 OK 66 100 80 83 4.5-5.9 3516/3.0=74, ~9612=32 HB2 GLU 94 - HA ILE 90 far 4 84 5 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (8.79, 1.99, 40.47 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 90 + HB ILE 90 OK 100 100 100 100 3.6-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (4.68, 1.99, 40.47 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 90 + HB ILE 90 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3544 from cnoeabs.peaks (1.99, 1.99, 40.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB ILE 90 + HB ILE 90 OK 100 100 - 100 HB3 LEU 70 + HB3 LEU 70 OK 24 24 - 100 Peak 3545 from cnoeabs.peaks (0.78, 1.99, 40.47 ppm; 3.56 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 90 + HB ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 69 + HB3 LEU 70 OK 49 49 100 98 3.4-3.7 11285/2.9=68...(9) QD1 ILE 67 - HB3 LEU 70 far 0 41 0 - 3.8-3.9 HG2 LYS 52 - HB3 LEU 70 far 0 46 0 - 4.8-7.9 QD1 ILE 23 - HB3 LEU 70 far 0 35 0 - 7.4-7.8 HB3 LEU 55 - HB3 LEU 70 far 0 46 0 - 7.5-7.9 QD2 LEU 36 - HB3 LEU 70 far 0 47 0 - 9.0-9.2 QG2 ILE 23 - HB3 LEU 70 far 0 39 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3546 from cnoeabs.peaks (2.13, 1.99, 40.47 ppm; 4.03 A): 3 out of 6 assignments used, quality = 1.00: * HG12 ILE 90 + HB ILE 90 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 GLU 94 + HB ILE 90 OK 98 99 100 100 2.8-3.3 10114/2.1=64...(26) HB3 GLU 94 + HB ILE 90 OK 95 96 100 99 2.0-2.9 ~10114=33, ~10117=30...(24) HG3 GLU 63 - HB3 LEU 70 far 0 25 0 - 8.2-9.1 HG2 GLU 63 - HB3 LEU 70 far 0 24 0 - 8.2-8.7 HB3 GLU 54 - HB3 LEU 70 far 0 48 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (1.95, 1.99, 40.47 ppm; diagonal): 2 out of 2 assignments used, quality = 0.85: HB ILE 90 + HB ILE 90 OK 71 71 - 100 HB3 LEU 70 + HB3 LEU 70 OK 49 49 - 100 Reference assignment not found: HG13 ILE 90 - HB ILE 90 Peak 3548 from cnoeabs.peaks (0.66, 1.99, 40.47 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * QD1 ILE 90 + HB ILE 90 OK 100 100 100 100 2.0-2.3 3.2=100 QD2 LEU 12 - HB3 LEU 70 far 0 29 0 - 7.1-7.6 QG2 VAL 21 - HB ILE 90 far 0 65 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (8.79, 0.78, 16.92 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: * H ILE 90 + QG2 ILE 90 OK 98 100 100 98 2.0-2.7 4.0=81, 3570/3.2=38...(8) H ILE 23 + QG2 ILE 23 OK 80 80 100 99 2.6-2.9 4.0=79, 3.0/620=53...(8) H ASN 85 - QG2 ILE 90 far 0 91 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (4.68, 0.78, 16.92 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: * HA ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.2-2.4 3.2=100 HA LEU 12 - QG2 ILE 23 far 0 87 0 - 6.2-6.5 HA TRP 16 - QG2 ILE 23 far 0 63 0 - 6.6-7.2 HA HIS 7 - QG2 ILE 28 far 0 100 0 - 6.7-7.6 HA TRP 16 - QG2 ILE 90 far 0 79 0 - 9.7-10.8 HA LEU 12 - QG2 ILE 28 far 0 100 0 - 9.7-9.8 HA LEU 36 - QG2 ILE 28 far 0 68 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (1.99, 0.78, 16.92 ppm; 3.07 A): 2 out of 12 assignments used, quality = 1.00: * HB ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 90 + QG2 ILE 90 OK 60 71 90 94 2.7-3.2 3.2=89, 2.1/3573=26...(6) HB2 GLU 94 - QG2 ILE 90 far 0 100 0 - 3.2-4.1 HB3 GLN 89 - QG2 ILE 90 far 0 71 0 - 4.4-5.7 HB2 GLN 27 - QG2 ILE 28 far 0 97 0 - 6.0-6.0 HB2 LYS 31 - QG2 ILE 28 far 0 99 0 - 6.6-7.2 HB3 GLN 27 - QG2 ILE 28 far 0 98 0 - 7.0-7.0 HB2 GLN 72 - QG2 ILE 23 far 0 87 0 - 7.3-7.6 HB VAL 69 - QG2 ILE 23 far 0 81 0 - 7.6-7.9 HB VAL 6 - QG2 ILE 28 far 0 99 0 - 8.8-10.6 HB3 LEU 70 - QG2 ILE 23 far 0 48 0 - 9.2-9.6 HB2 GLU 54 - QG2 ILE 23 far 0 62 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (0.78, 0.78, 16.92 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 ILE 90 + QG2 ILE 90 OK 100 100 - 100 QG2 ILE 28 + QG2 ILE 28 OK 100 100 - 100 QG2 ILE 23 + QG2 ILE 23 OK 73 73 - 100 Peak 3553 from cnoeabs.peaks (2.13, 0.78, 16.92 ppm; 4.00 A): 3 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + QG2 ILE 90 OK 100 100 100 100 2.0-2.3 3.2=100 HB3 GLU 94 + QG2 ILE 90 OK 96 96 100 99 3.2-3.9 3.0/10114=52...(23) HG2 GLU 94 + QG2 ILE 90 OK 69 99 70 100 3.3-4.3 10114=78, 10115/3.2=58...(27) HB3 GLU 54 - QG2 ILE 23 far 0 86 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3554 from cnoeabs.peaks (1.95, 0.78, 16.92 ppm; 3.18 A): 2 out of 13 assignments used, quality = 1.00: * HG13 ILE 90 + QG2 ILE 90 OK 99 100 100 99 2.7-3.2 3.2=99 HB ILE 90 + QG2 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 GLU 94 - QG2 ILE 90 far 4 84 5 - 3.2-4.1 HB3 GLN 89 - QG2 ILE 90 far 0 100 0 - 4.4-5.7 HB2 GLN 27 - QG2 ILE 28 far 0 90 0 - 6.0-6.0 HB2 LYS 31 - QG2 ILE 28 far 0 84 0 - 6.6-7.2 HB3 GLN 27 - QG2 ILE 28 far 0 86 0 - 7.0-7.0 HB2 GLN 72 - QG2 ILE 23 far 0 48 0 - 7.3-7.6 HB VAL 69 - QG2 ILE 23 far 0 78 0 - 7.6-7.9 HB3 LEU 70 - QG2 ILE 23 far 0 87 0 - 9.2-9.6 HB3 GLU 101 - QG2 ILE 23 far 0 86 0 - 9.8-10.2 HB2 GLU 54 - QG2 ILE 23 far 0 88 0 - 9.9-10.9 HG3 PRO 43 - QG2 ILE 23 far 0 65 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 3555 from cnoeabs.peaks (0.66, 0.78, 16.92 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.89: QD1 ILE 28 + QG2 ILE 28 OK 84 88 100 95 1.9-1.9 786=43, 2.1/764=39...(22) * QD1 ILE 90 + QG2 ILE 90 OK 29 100 40 72 2.2-3.1 3.2=42, 2.1/3554=21...(11) QG2 VAL 21 - QG2 ILE 23 far 0 51 0 - 2.7-3.2 QD2 LEU 12 - QG2 ILE 23 far 0 57 0 - 3.5-3.9 QG2 VAL 21 - QG2 ILE 90 far 0 65 0 - 8.9-9.9 QD1 ILE 90 - QG2 ILE 23 far 0 88 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (8.79, 2.13, 29.27 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.99: * H ILE 90 + HG12 ILE 90 OK 98 100 100 98 2.0-3.3 4.7=76, 3570/2.1=61...(6) H GLU 63 + HB2 GLU 63 OK 58 58 100 100 2.5-2.7 4.0=100 H ILE 90 - HB3 GLU 94 far 0 95 0 - 5.6-6.2 H ASN 85 - HG12 ILE 90 far 0 91 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (1.99, 2.13, 29.27 ppm; 2.59 A): 4 out of 13 assignments used, quality = 1.00: HB2 GLU 94 + HB3 GLU 94 OK 93 93 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 74 74 100 100 1.8-1.8 1.8=100 HG13 ILE 90 + HG12 ILE 90 OK 71 71 100 100 1.8-1.8 1.8=100 HB ILE 90 + HB3 GLU 94 OK 57 95 80 75 2.0-2.9 ~10114=11, 3.2/2568=11...(23) ! HB ILE 90 - HG12 ILE 90 far 0 100 0 - 2.7-3.0 HG13 ILE 90 - HB3 GLU 94 far 0 63 0 - 3.2-4.7 HB2 GLU 94 - HG12 ILE 90 far 0 100 0 - 4.5-5.8 HB3 GLN 89 - HG12 ILE 90 far 0 71 0 - 6.1-7.5 HB VAL 69 - HB3 GLU 54 far 0 94 0 - 8.6-9.3 HB3 GLN 89 - HB3 GLU 94 far 0 63 0 - 9.0-10.2 HB3 LEU 70 - HB3 GLU 54 far 0 59 0 - 9.4-10.4 HB VAL 6 - HB2 GLU 63 far 0 58 0 - 9.5-18.6 HB3 GLN 27 - HB3 GLU 54 far 0 98 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (0.78, 2.13, 29.27 ppm; 4.48 A): 2 out of 12 assignments used, quality = 1.00: * QG2 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.0-2.3 3.2=100 QG2 ILE 90 + HB3 GLU 94 OK 94 95 100 100 3.2-3.9 10114/3.0=59...(23) QD1 ILE 67 - HB2 GLU 63 far 0 50 0 - 5.5-5.8 QD2 LEU 36 - HB3 GLU 54 far 0 98 0 - 5.7-6.4 HB3 LEU 55 - HB3 GLU 54 far 0 96 0 - 5.9-6.2 HG2 LYS 52 - HB3 GLU 54 far 0 96 0 - 6.3-7.1 QD1 ILE 23 - HB3 GLU 54 far 0 80 0 - 6.3-7.2 QG2 VAL 69 - HB3 GLU 54 far 0 99 0 - 6.5-7.2 QG2 VAL 69 - HB2 GLU 63 far 0 60 0 - 8.7-8.9 HB3 LEU 55 - HB2 GLU 63 far 0 56 0 - 9.0-9.5 QG2 ILE 23 - HB3 GLU 54 far 0 87 0 - 9.2-9.8 QD1 ILE 67 - HB3 GLU 54 far 0 89 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (2.13, 2.13, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG12 ILE 90 + HG12 ILE 90 OK 100 100 - 100 HB3 GLU 54 + HB3 GLU 54 OK 98 98 - 100 HB3 GLU 94 + HB3 GLU 94 OK 88 88 - 100 HB2 GLU 63 + HB2 GLU 63 OK 30 30 - 100 Peak 3561 from cnoeabs.peaks (1.95, 2.13, 29.27 ppm; 2.48 A): 5 out of 13 assignments used, quality = 1.00: * HG13 ILE 90 + HG12 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 54 + HB3 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLU 94 + HB3 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HB3 GLU 63 + HB2 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HB ILE 90 + HB3 GLU 94 OK 31 63 70 69 2.0-2.9 ~10114=10, 3.2/2568=10...(23) HB ILE 90 - HG12 ILE 90 far 0 71 0 - 2.7-3.0 HG13 ILE 90 - HB3 GLU 94 far 0 95 0 - 3.2-4.7 HB2 GLU 94 - HG12 ILE 90 far 0 84 0 - 4.5-5.8 HB3 GLN 89 - HG12 ILE 90 far 0 100 0 - 6.1-7.5 HB VAL 69 - HB3 GLU 54 far 0 92 0 - 8.6-9.3 HB3 GLN 89 - HB3 GLU 94 far 0 95 0 - 9.0-10.2 HB3 LEU 70 - HB3 GLU 54 far 0 99 0 - 9.4-10.4 HB3 GLN 27 - HB3 GLU 54 far 0 84 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (0.66, 2.13, 29.27 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 90 + HG12 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB3 GLU 94 OK 94 95 100 99 2.0-2.2 10115/3.0=59...(18) QG2 VAL 21 - HG12 ILE 90 far 0 65 0 - 8.5-9.9 QG2 VAL 21 - HB3 GLU 94 far 0 57 0 - 9.8-10.8 QD2 LEU 12 - HB3 GLU 54 far 0 69 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3563 from cnoeabs.peaks (8.79, 1.95, 29.27 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.99: H GLU 63 + HB3 GLU 63 OK 95 95 100 100 2.4-2.5 6823=98, 6822/1.8=80...(12) * H ILE 90 + HG13 ILE 90 OK 87 100 100 87 2.1-3.2 4.7=45, 3570/2.1=40...(6) H ILE 90 - HB2 GLU 94 far 0 82 0 - 6.2-7.3 H ASN 85 - HG13 ILE 90 far 0 91 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (1.99, 1.95, 29.27 ppm; diagonal): 4 out of 4 assignments used, quality = 0.99: HB2 GLU 94 + HB2 GLU 94 OK 80 80 - 100 HB2 GLU 54 + HB2 GLU 54 OK 76 76 - 100 HG13 ILE 90 + HG13 ILE 90 OK 71 71 - 100 HB2 GLN 72 + HB2 GLN 72 OK 61 61 - 100 Reference assignment not found: HB ILE 90 - HG13 ILE 90 Peak 3566 from cnoeabs.peaks (0.78, 1.95, 29.27 ppm; 4.20 A): 2 out of 18 assignments used, quality = 1.00: * QG2 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.7-3.2 3.2=100 QG2 ILE 90 + HB2 GLU 94 OK 81 82 100 99 3.2-4.1 10114/3.0=53...(19) QD2 LEU 36 - HB2 GLU 54 far 0 99 0 - 4.8-5.3 HB3 LEU 55 - HB2 GLU 54 far 0 97 0 - 5.4-6.0 QD1 ILE 67 - HB3 GLU 63 far 0 87 0 - 5.7-5.9 QG2 VAL 69 - HB2 GLU 54 far 0 100 0 - 6.5-7.6 QG2 VAL 69 - HB2 GLN 72 far 0 61 0 - 6.9-7.1 QD1 ILE 23 - HB2 GLU 54 far 0 81 0 - 7.1-8.4 QG2 ILE 23 - HB2 GLN 72 far 0 49 0 - 7.3-7.6 QD1 ILE 23 - HB2 GLN 72 far 0 44 0 - 7.9-8.1 HG2 LYS 52 - HB2 GLU 54 far 0 97 0 - 7.9-8.4 QG2 VAL 69 - HB3 GLU 63 far 0 97 0 - 8.5-8.7 QD1 ILE 11 - HB3 GLU 101 far 0 94 0 - 8.6-9.5 QG2 VAL 69 - HB3 GLU 101 far 0 99 0 - 8.8-9.2 QD1 ILE 11 - HB2 GLN 72 far 0 55 0 - 9.7-10.1 HB3 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.7-10.1 QG2 ILE 23 - HB3 GLU 101 far 0 87 0 - 9.8-10.2 QG2 ILE 23 - HB2 GLU 54 far 0 89 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3567 from cnoeabs.peaks (2.13, 1.95, 29.27 ppm; 2.40 A): 5 out of 10 assignments used, quality = 1.00: * HG12 ILE 90 + HG13 ILE 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 54 + HB2 GLU 54 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLU 94 + HB2 GLU 94 OK 75 75 100 100 1.8-1.8 1.8=100 HB2 GLU 63 + HB3 GLU 63 OK 56 56 100 100 1.8-1.8 1.8=100 HG2 GLU 63 + HB3 GLU 63 OK 40 56 75 95 2.4-2.6 3.0=52, ~1988=26...(17) HG2 GLU 94 - HB2 GLU 94 far 0 78 0 - 3.0-3.0 HG3 GLU 63 - HB3 GLU 63 far 0 58 0 - 3.0-3.0 HB3 GLU 94 - HG13 ILE 90 far 0 96 0 - 3.2-4.7 HG12 ILE 90 - HB2 GLU 94 far 0 82 0 - 4.5-5.8 HG2 GLU 94 - HG13 ILE 90 far 0 99 0 - 4.8-5.9 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (1.95, 1.95, 29.27 ppm; diagonal): 6 out of 6 assignments used, quality = 1.00: * HG13 ILE 90 + HG13 ILE 90 OK 100 100 - 100 HB2 GLU 54 + HB2 GLU 54 OK 100 100 - 100 HB3 GLU 101 + HB3 GLU 101 OK 98 98 - 100 HB3 GLU 63 + HB3 GLU 63 OK 94 94 - 100 HB2 GLU 94 + HB2 GLU 94 OK 62 62 - 100 HB2 GLN 72 + HB2 GLN 72 OK 31 31 - 100 Peak 3569 from cnoeabs.peaks (0.66, 1.95, 29.27 ppm; 4.47 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 90 + HG13 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 82 82 100 100 2.1-3.5 10115/3.0=73...(21) QD2 LEU 12 + HB2 GLN 72 OK 37 37 100 100 2.9-3.1 8076/3.0=59, 8075=58...(19) QD2 LEU 12 - HB3 GLU 101 far 0 69 0 - 5.1-5.4 QG2 VAL 21 - HG13 ILE 90 far 0 65 0 - 8.0-9.2 QD1 ILE 28 - HB3 GLU 101 far 0 87 0 - 8.9-9.6 QG2 VAL 21 - HB2 GLN 72 far 0 33 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (8.79, 0.66, 13.00 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: * H ILE 90 + QD1 ILE 90 OK 99 100 100 99 3.7-3.9 4.9=92, 3556/2.1=54...(4) H ASN 85 - QD1 ILE 90 far 0 91 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (4.68, 0.66, 13.00 ppm; 5.78 A): 1 out of 4 assignments used, quality = 1.00: * HA ILE 90 + QD1 ILE 90 OK 100 100 100 100 3.7-4.2 4.2=100 HA TRP 16 - QD1 ILE 90 far 0 79 0 - 6.6-8.5 HA HIS 7 - QD1 ILE 28 far 0 64 0 - 7.6-8.4 HA LEU 12 - QD1 ILE 28 far 0 64 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (1.99, 0.66, 13.00 ppm; 3.59 A): 3 out of 8 assignments used, quality = 1.00: * HB ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.0-2.3 3.2=100 HB2 GLU 94 + QD1 ILE 90 OK 98 100 100 98 2.1-3.5 3.0/10115=50...(21) HG13 ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.1-2.1 2.1=100 HB2 GLN 27 - QD1 ILE 28 far 0 60 0 - 6.5-6.5 HB3 GLN 89 - QD1 ILE 90 far 0 71 0 - 6.9-7.6 HB3 GLN 27 - QD1 ILE 28 far 0 62 0 - 7.2-7.2 HB VAL 69 - QD1 ILE 28 far 0 58 0 - 8.6-8.9 HB2 LYS 31 - QD1 ILE 28 far 0 62 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3573 from cnoeabs.peaks (0.78, 0.66, 13.00 ppm; 2.54 A): 3 out of 7 assignments used, quality = 0.94: QG2 ILE 28 + QD1 ILE 28 OK 63 64 100 99 1.9-1.9 3555=74, 764/2.1=44...(22) * QG2 ILE 90 + QD1 ILE 90 OK 62 100 80 78 2.2-3.1 3.2=50, 2563/2.1=23...(10) QD1 ILE 11 + QD1 ILE 28 OK 54 58 100 93 1.9-2.1 2.1/8763=33, 2.1/8764=33...(14) QD2 LEU 36 - QD1 ILE 28 far 0 62 0 - 6.9-7.1 QG1 VAL 29 - QD1 ILE 28 far 0 44 0 - 7.1-7.1 QG2 VAL 69 - QD1 ILE 28 far 0 64 0 - 8.0-8.2 QG2 ILE 23 - QD1 ILE 90 far 0 90 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3574 from cnoeabs.peaks (2.13, 0.66, 13.00 ppm; 3.97 A): 3 out of 3 assignments used, quality = 1.00: * HG12 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 94 + QD1 ILE 90 OK 98 99 100 100 3.5-3.9 10115=98, 1.8/10118=53...(22) HB3 GLU 94 + QD1 ILE 90 OK 96 96 100 99 2.0-2.2 3.0/10115=60, 3562=48...(18) Violated in 0 structures by 0.00 A. Peak 3575 from cnoeabs.peaks (1.95, 0.66, 13.00 ppm; 3.72 A): 3 out of 9 assignments used, quality = 1.00: * HG13 ILE 90 + QD1 ILE 90 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 94 + QD1 ILE 90 OK 83 84 100 99 2.1-3.5 3.0/10115=53...(21) HB ILE 90 + QD1 ILE 90 OK 71 71 100 100 2.0-2.3 3.2=100 HB2 GLN 27 - QD1 ILE 28 far 0 53 0 - 6.5-6.5 HB3 GLN 89 - QD1 ILE 90 far 0 100 0 - 6.9-7.6 HB3 GLN 27 - QD1 ILE 28 far 0 49 0 - 7.2-7.2 HB VAL 69 - QD1 ILE 28 far 0 56 0 - 8.6-8.9 HB3 GLU 101 - QD1 ILE 28 far 0 63 0 - 8.9-9.6 HB2 LYS 31 - QD1 ILE 28 far 0 48 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3576 from cnoeabs.peaks (0.66, 0.66, 13.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 ILE 90 + QD1 ILE 90 OK 100 100 - 100 QD1 ILE 28 + QD1 ILE 28 OK 52 52 - 100 Peak 3785 from cnoeabs.peaks (7.26, 5.11, 54.68 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 99 + HA PHE 99 OK 100 100 100 100 2.9-2.9 3.0=100 HZ PHE 79 - HA PHE 99 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3786 from cnoeabs.peaks (5.11, 5.11, 54.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HA PHE 99 OK 100 100 - 100 Peak 3787 from cnoeabs.peaks (3.02, 5.11, 54.68 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HA PHE 99 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3788 from cnoeabs.peaks (3.12, 5.11, 54.68 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 99 + HA PHE 99 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3789 from cnoeabs.peaks (7.31, 5.11, 54.68 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HA PHE 99 OK 100 100 100 100 2.2-2.5 3.0=100 QE PHE 104 - HA PHE 99 far 0 100 0 - 4.6-5.5 QE PHE 79 - HA PHE 99 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (7.26, 3.02, 39.70 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 99 + HB2 PHE 99 OK 100 100 100 100 2.5-2.8 3.3=100 HZ PHE 79 - HB2 PHE 99 far 0 99 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (5.11, 3.02, 39.70 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HB2 PHE 99 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (3.02, 3.02, 39.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HB2 PHE 99 OK 100 100 - 100 Peak 3795 from cnoeabs.peaks (3.12, 3.02, 39.70 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 99 + HB2 PHE 99 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3796 from cnoeabs.peaks (7.31, 3.02, 39.70 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HB2 PHE 99 OK 100 100 100 100 2.3-2.3 2.7=100 QE PHE 104 + HB2 PHE 99 OK 99 100 100 99 2.0-2.7 3803/1.8=40, ~10845=38...(14) QE PHE 79 - HB2 PHE 99 far 0 100 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (7.26, 3.12, 39.70 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 99 + HB3 PHE 99 OK 100 100 100 100 3.7-3.8 3.3=100 HZ PHE 79 - HB3 PHE 99 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3800 from cnoeabs.peaks (5.11, 3.12, 39.70 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + HB3 PHE 99 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (3.02, 3.12, 39.70 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + HB3 PHE 99 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (3.12, 3.12, 39.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 99 + HB3 PHE 99 OK 100 100 - 100 Peak 3803 from cnoeabs.peaks (7.31, 3.12, 39.70 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 99 + HB3 PHE 99 OK 100 100 100 100 2.6-2.7 2.7=100 QE PHE 104 + HB3 PHE 99 OK 98 100 100 98 2.8-3.7 2.2/11116=37...(15) QE PHE 79 - HB3 PHE 99 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (3.27, 5.11, 54.68 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 100 + HA PHE 99 OK 100 100 100 100 2.8-2.9 2776=100, 1.8/2778=81...(9) Violated in 0 structures by 0.00 A. Peak 3809 from cnoeabs.peaks (3.63, 5.11, 54.68 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 100 + HA PHE 99 OK 100 100 100 100 2.0-2.1 2778=100, 1.8/2776=76...(10) Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (3.10, 6.96, 120.16 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (3.04, 6.96, 120.16 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (6.96, 6.96, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 Peak 5508 from cnoeabs.peaks (5.32, 7.04, 131.14 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 100 100 2.9-3.1 3.7=100 HA ASP 26 - QD PHE 10 far 0 99 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (2.81, 7.04, 131.14 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 10 + QD PHE 10 OK 100 100 100 100 2.4-2.5 2.5=100 HD2 ARG 66 - QD PHE 10 far 0 92 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 5510 from cnoeabs.peaks (2.66, 7.04, 131.14 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + QD PHE 10 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 ASP 65 - QD PHE 10 far 10 99 10 - 4.1-4.9 HG3 GLN 72 - QD PHE 10 far 0 84 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.04, 7.04, 131.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 10 + QD PHE 10 OK 100 100 - 100 Peak 5512 from cnoeabs.peaks (7.25, 7.04, 131.14 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 10 + QD PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 - QD PHE 10 far 0 100 0 - 4.7-5.1 HZ3 TRP 60 - QD PHE 10 far 0 71 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (7.04, 7.25, 130.98 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 10 + QE PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 H LYS 58 - QE PHE 10 far 0 66 0 - 7.3-7.7 HD21 ASN 68 - QE PHE 10 far 0 98 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (7.25, 7.25, 130.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 10 + QE PHE 10 OK 100 100 - 100 Peak 5516 from cnoeabs.peaks (7.32, 7.25, 130.98 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 10 + QE PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 60 - QE PHE 10 far 0 88 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (7.25, 7.32, 130.07 ppm; 3.89 A): 3 out of 3 assignments used, quality = 1.00: * QE PHE 10 + HZ PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 + HZ PHE 10 OK 37 100 100 37 3.2-4.0 9610/11045=18...(3) HZ3 TRP 60 + HZ PHE 10 OK 22 71 100 31 3.0-3.4 11085/10796=14, ~5664=8...(4) Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (7.32, 7.32, 130.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 10 + HZ PHE 10 OK 100 100 - 100 Peak 5521 from cnoeabs.peaks (3.13, 7.16, 127.26 ppm; 5.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 5522 from cnoeabs.peaks (3.78, 7.16, 127.26 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 16 + HD1 TRP 16 OK 100 100 100 100 3.6-3.8 3.9=100 HB2 SER 105 - HD1 TRP 16 far 0 71 0 - 7.6-11.5 HA TRP 80 - HD1 TRP 16 far 0 100 0 - 7.9-8.8 HB3 SER 105 - HD1 TRP 16 far 0 69 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.68, 7.68, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.44, 7.68, 119.93 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ2 TRP 16 + HE3 TRP 16 OK 73 73 100 100 5.0-5.0 5.0=100 H GLY 97 - HE3 TRP 16 far 0 98 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.68, 7.44, 121.04 ppm; 5.45 A): 2 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 79 + HZ3 TRP 16 OK 93 100 95 98 3.9-5.6 10836/9915=53, ~11093=46...(7) H GLU 94 - HZ3 TRP 16 far 0 69 0 - 8.3-9.3 H LYS 84 - HZ3 TRP 16 far 0 89 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.44, 7.44, 121.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 Peak 5537 from cnoeabs.peaks (7.35, 7.44, 121.04 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (7.47, 7.47, 115.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (7.35, 7.47, 115.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (7.44, 7.35, 124.14 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HZ3 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 HZ2 TRP 16 + HH2 TRP 16 OK 73 73 100 100 2.5-2.5 2.5=100 HE22 GLN 89 - HH2 TRP 16 far 0 99 0 - 8.4-14.9 H GLY 97 - HH2 TRP 16 far 0 97 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (7.47, 7.35, 124.14 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ3 TRP 16 + HH2 TRP 16 OK 87 87 100 100 2.4-2.4 2.4=100 HE22 GLN 89 - HH2 TRP 16 far 0 69 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (7.35, 7.35, 124.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 Peak 5551 from cnoeabs.peaks (6.60, 6.60, 133.14 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD TYR 39 + QD TYR 39 OK 99 99 - 100 Peak 5552 from cnoeabs.peaks (6.35, 6.60, 133.14 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.99: * QE TYR 39 + QD TYR 39 OK 99 99 100 100 2.2-2.2 2.2=100 HE21 GLN 50 - QD TYR 39 far 0 90 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 5553 from cnoeabs.peaks (6.60, 6.35, 117.86 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QE TYR 39 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (6.35, 6.35, 117.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 39 + QE TYR 39 OK 100 100 - 100 Peak 5555 from cnoeabs.peaks (5.03, 7.13, 132.58 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 100 100 2.1-2.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (2.66, 7.13, 132.58 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (3.40, 7.13, 132.58 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 100 100 2.6-2.7 2.5=100 HB3 TRP 48 - QD PHE 40 far 0 99 0 - 7.2-7.9 HA ILE 77 - QD PHE 40 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (7.13, 7.13, 132.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 5559 from cnoeabs.peaks (7.07, 7.13, 132.58 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 - QD PHE 40 far 0 88 0 - 3.8-3.8 Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (7.13, 7.07, 130.15 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QE PHE 40 OK 61 61 100 100 2.2-2.2 2.2=100 H LYS 98 - QE PHE 99 far 0 70 0 - 5.6-6.2 HD1 TRP 16 - QE PHE 99 far 0 60 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (7.07, 7.07, 130.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 99 + QE PHE 99 OK 71 71 - 100 Peak 5563 from cnoeabs.peaks (7.09, 7.07, 130.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: QE PHE 40 + QE PHE 40 OK 88 88 - 100 Reference assignment not found: HZ PHE 40 - QE PHE 40 Peak 5565 from cnoeabs.peaks (7.07, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: HZ PHE 40 + HZ PHE 40 OK 90 90 - 100 Reference assignment not found: QE PHE 40 - HZ PHE 40 Peak 5566 from cnoeabs.peaks (7.09, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 5568 from cnoeabs.peaks (2.38, 6.90, 131.05 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.6 2.5=100 HB3 LEU 17 - QD PHE 41 far 0 91 0 - 4.9-5.9 HG3 GLN 19 - QD PHE 41 far 0 99 0 - 7.9-11.0 HG2 GLN 50 - QD PHE 41 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (3.03, 6.90, 131.05 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (6.90, 6.90, 131.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 5571 from cnoeabs.peaks (6.97, 6.90, 131.05 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 41 + QD PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 108 - QD PHE 41 far 0 95 0 - 7.7-20.8 Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (6.90, 6.97, 131.04 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 H LEU 17 - QE PHE 41 far 0 88 0 - 6.4-7.1 HH2 TRP 80 - QE PHE 41 far 0 88 0 - 8.5-10.4 HE22 GLN 19 - QE PHE 41 far 0 63 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (6.97, 6.97, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 5575 from cnoeabs.peaks (6.83, 6.97, 131.04 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD1 TRP 42 - QE PHE 41 far 0 100 0 - 7.0-7.8 HZ2 TRP 80 - QE PHE 41 far 0 89 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (6.97, 6.83, 129.75 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: * QE PHE 41 + HZ PHE 41 OK 94 94 100 100 2.2-2.2 2.2=100 HD22 ASN 108 - HZ PHE 41 far 0 87 0 - 5.3-21.6 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (6.83, 6.83, 129.75 ppm; diagonal): 1 out of 1 assignment used, quality = 0.94: * HZ PHE 41 + HZ PHE 41 OK 94 94 - 100 Peak 5580 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-2.9 3.9=100 * HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-2.9 3.9=100 HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (6.83, 6.83, 127.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 Peak 5588 from cnoeabs.peaks (8.16, 8.16, 120.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 Peak 5589 from cnoeabs.peaks (7.34, 8.16, 120.29 ppm; 5.42 A): 1 out of 4 assignments used, quality = 1.00: * HZ3 TRP 42 + HE3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HE3 TRP 42 far 5 100 5 - 5.5-10.8 HE3 TRP 80 - HE3 TRP 42 far 0 68 0 - 6.5-7.1 HE22 GLN 50 - HE3 TRP 42 far 0 96 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 5593 from cnoeabs.peaks (8.16, 7.34, 121.96 ppm; 5.19 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H PHE 79 - HZ3 TRP 42 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (7.34, 7.34, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.28, 7.34, 121.96 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 80 - HZ3 TRP 42 far 0 84 0 - 6.0-6.9 HE3 TRP 48 - HZ3 TRP 42 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (7.51, 7.51, 114.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 Peak 5601 from cnoeabs.peaks (7.28, 7.51, 114.90 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HH2 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE3 TRP 80 + HZ2 TRP 42 OK 36 84 100 43 2.0-2.8 ~10777=13, ~10723=12...(6) H ASN 20 - HZ2 TRP 42 far 0 65 0 - 9.0-10.1 QE PHE 104 - HZ2 TRP 42 far 0 65 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.68 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE22 GLN 81 - HH2 TRP 42 poor 20 100 20 - 2.3-6.9 HZ PHE 10 - HH2 TRP 60 poor 14 46 30 - 3.2-4.0 HE3 TRP 80 - HH2 TRP 42 far 0 67 0 - 4.2-5.2 HE3 TRP 60 - HH2 TRP 60 far 0 27 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (7.51, 7.28, 124.68 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H LEU 83 - HH2 TRP 42 far 0 95 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (7.28, 7.28, 124.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HH2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 HH2 TRP 60 + HH2 TRP 60 OK 45 45 - 100 Peak 5607 from cnoeabs.peaks (6.70, 6.70, 125.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 Peak 5613 from cnoeabs.peaks (7.27, 7.27, 120.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 HE3 TRP 60 + HE3 TRP 60 OK 34 34 - 100 Peak 5614 from cnoeabs.peaks (6.94, 7.27, 120.40 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 H ILE 61 - HE3 TRP 60 far 0 30 0 - 5.1-5.1 HD2 HIS 7 - HE3 TRP 60 far 0 45 0 - 6.0-12.0 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (7.27, 6.94, 121.94 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5619 from cnoeabs.peaks (6.94, 6.94, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 Peak 5621 from cnoeabs.peaks (7.08, 6.94, 121.94 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (6.94, 7.32, 114.28 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (7.32, 7.32, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 Peak 5626 from cnoeabs.peaks (7.08, 7.32, 114.28 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (6.94, 7.08, 124.04 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5630 from cnoeabs.peaks (7.32, 7.08, 124.04 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5631 from cnoeabs.peaks (7.08, 7.08, 124.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 Peak 5632 from cnoeabs.peaks (4.21, 7.12, 119.26 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.79: * HA HIS 59 + HD2 HIS 59 OK 79 100 80 98 2.4-4.5 1852=98 HA ALA 62 - HD2 HIS 59 far 0 88 0 - 7.3-11.5 Violated in 4 structures by 0.03 A. Peak 5633 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5635 from cnoeabs.peaks (7.12, 7.12, 119.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (4.51, 7.19, 127.30 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 100 100 4.3-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.97, 7.19, 127.30 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.8-2.8 3.9=100 HE3 LYS 58 - HD1 TRP 60 far 0 65 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.58, 7.19, 127.30 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HD1 TRP 60 OK 100 100 100 100 3.9-3.9 3.9=100 HA GLU 56 - HD1 TRP 60 far 0 73 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.19, 7.19, 127.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 Peak 5648 from cnoeabs.peaks (7.30, 7.30, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 HE3 TRP 48 + HE3 TRP 48 OK 36 36 - 100 Peak 5649 from cnoeabs.peaks (7.22, 7.30, 120.80 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HZ3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 HH2 TRP 60 - HE3 TRP 60 far 0 70 0 - 4.3-4.3 QE PHE 10 - HE3 TRP 60 far 0 84 0 - 4.7-5.1 HD1 TRP 60 - HE3 TRP 60 far 0 79 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (7.22, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 Peak 5655 from cnoeabs.peaks (7.46, 7.22, 122.45 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ3 TRP 60 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5656 from cnoeabs.peaks (7.26, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.61: HZ3 TRP 60 + HZ3 TRP 60 OK 61 61 - 100 Reference assignment not found: HH2 TRP 60 - HZ3 TRP 60 Peak 5660 from cnoeabs.peaks (7.46, 7.46, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 Peak 5661 from cnoeabs.peaks (7.26, 7.46, 114.23 ppm; 2.99 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 - HZ2 TRP 60 far 0 99 0 - 3.8-4.2 HZ3 TRP 60 - HZ2 TRP 60 far 0 61 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.22, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 0.70: HH2 TRP 60 + HH2 TRP 60 OK 70 70 - 100 Reference assignment not found: HZ3 TRP 60 - HH2 TRP 60 Peak 5665 from cnoeabs.peaks (7.46, 7.26, 125.17 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HH2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (7.26, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 Peak 5667 from cnoeabs.peaks (4.74, 7.68, 132.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + QD PHE 79 OK 100 100 100 100 2.0-2.9 3.7=100 HA TRP 16 - QD PHE 79 far 0 77 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (3.79, 7.68, 132.28 ppm; 4.51 A): 2 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HA TRP 80 + QD PHE 79 OK 94 94 100 100 3.5-4.5 10006=93, 2.9/7160=70...(13) HA LYS 98 - QD PHE 79 far 0 89 0 - 6.1-7.3 HB3 TRP 16 - QD PHE 79 far 0 98 0 - 8.2-9.5 HA3 GLY 97 - QD PHE 79 far 0 90 0 - 8.6-9.4 HA LYS 84 - QD PHE 79 far 0 95 0 - 8.8-9.8 HA ALA 73 - QD PHE 79 far 0 89 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (3.67, 7.68, 132.28 ppm; 5.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HA LEU 83 - QD PHE 79 far 0 92 0 - 5.6-7.0 HA GLN 96 - QD PHE 79 far 0 79 0 - 7.0-8.7 HA2 GLY 97 - QD PHE 79 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.68, 7.68, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 79 + QD PHE 79 OK 100 100 - 100 Peak 5671 from cnoeabs.peaks (7.31, 7.68, 132.28 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: * QE PHE 79 + QD PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 99 - QD PHE 79 far 0 100 0 - 3.9-4.7 HE22 GLN 86 - QD PHE 79 far 0 67 0 - 5.2-6.7 QE PHE 104 - QD PHE 79 far 0 100 0 - 5.7-6.6 HE3 TRP 80 - QD PHE 79 far 0 100 0 - 7.2-8.0 HE22 GLN 81 - QD PHE 79 far 0 84 0 - 8.9-11.0 HH2 TRP 42 - QD PHE 79 far 0 75 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (7.68, 7.31, 131.10 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * QD PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 16 + QE PHE 104 OK 68 92 100 74 2.0-3.0 4.2/8838=30...(8) QD PHE 79 - QE PHE 104 far 0 92 0 - 5.7-6.6 H GLU 94 - QE PHE 79 far 0 63 0 - 6.2-7.3 H GLU 94 - QE PHE 104 far 0 53 0 - 7.2-8.5 HE3 TRP 16 - QE PHE 79 far 0 100 0 - 7.3-9.0 H LYS 84 - QE PHE 79 far 0 85 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (7.31, 7.31, 131.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 79 + QE PHE 79 OK 100 100 - 100 QE PHE 104 + QE PHE 104 OK 91 91 - 100 Peak 5675 from cnoeabs.peaks (7.25, 7.31, 131.10 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 99 - QE PHE 104 far 0 91 0 - 4.1-5.0 HE22 GLN 86 - QE PHE 79 far 0 91 0 - 4.6-6.3 H PHE 99 - QE PHE 79 far 0 100 0 - 6.2-7.1 HZ PHE 79 - QE PHE 104 far 0 92 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (7.31, 7.25, 130.43 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 79 + HZ PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 86 - HZ PHE 79 far 0 67 0 - 5.6-7.0 QD PHE 99 - HZ PHE 79 far 0 100 0 - 6.8-7.6 QE PHE 104 - HZ PHE 79 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (7.25, 7.25, 130.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 79 + HZ PHE 79 OK 100 100 - 100 Peak 5688 from cnoeabs.peaks (7.30, 7.30, 119.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 80 + HE3 TRP 80 OK 100 100 - 100 Peak 5693 from cnoeabs.peaks (7.30, 7.22, 121.83 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HZ3 TRP 80 far 11 71 15 - 2.8-7.9 HH2 TRP 42 - HZ3 TRP 80 far 0 87 0 - 4.1-5.2 HZ3 TRP 42 - HZ3 TRP 80 far 0 65 0 - 5.5-6.5 H ASN 20 - HZ3 TRP 80 far 0 99 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 5694 from cnoeabs.peaks (7.22, 7.22, 121.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 Peak 5695 from cnoeabs.peaks (6.81, 7.22, 121.83 ppm; 5.09 A): 2 out of 2 assignments used, quality = 1.00: * HZ2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HD1 TRP 42 + HZ3 TRP 80 OK 23 94 25 99 4.8-5.5 10712=75, 2.6/10777=64...(8) Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (6.88, 7.22, 121.83 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 QD PHE 41 - HZ3 TRP 80 far 0 87 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (7.30, 6.81, 114.33 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.98: H ASN 20 + HZ2 TRP 80 OK 98 98 100 100 3.0-3.7 8114=92, 3.6/10513=59...(6) ! HE3 TRP 80 - HZ2 TRP 80 far 0 100 0 - 5.0-5.0 HE22 GLN 81 - HZ2 TRP 80 far 0 71 0 - 6.5-11.7 HH2 TRP 42 - HZ2 TRP 80 far 0 86 0 - 8.3-9.4 HZ3 TRP 42 - HZ2 TRP 80 far 0 65 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5699 from cnoeabs.peaks (7.22, 6.81, 114.33 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (6.81, 6.81, 114.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 Peak 5701 from cnoeabs.peaks (6.88, 6.81, 114.33 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 41 - HZ2 TRP 80 far 0 86 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (7.30, 6.88, 124.11 ppm; 4.71 A): 1 out of 5 assignments used, quality = 1.00: * HE3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HE22 GLN 81 - HH2 TRP 80 far 4 71 5 - 4.4-9.9 H ASN 20 - HH2 TRP 80 far 0 98 0 - 5.2-5.8 HH2 TRP 42 - HH2 TRP 80 far 0 87 0 - 6.4-7.6 HZ3 TRP 42 - HH2 TRP 80 far 0 65 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (7.22, 6.88, 124.11 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 HD21 ASN 85 - HH2 TRP 80 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (6.81, 6.88, 124.11 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HD1 TRP 42 - HH2 TRP 80 far 0 94 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 5706 from cnoeabs.peaks (6.88, 6.88, 124.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 Peak 5707 from cnoeabs.peaks (5.11, 7.31, 132.56 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + QD PHE 99 OK 100 100 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (7.31, 7.31, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 99 + QD PHE 99 OK 99 99 - 100 Peak 5709 from cnoeabs.peaks (7.05, 7.31, 132.56 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 99 + QD PHE 99 OK 99 99 100 100 2.2-2.2 2.2=100 HE22 GLN 72 - QD PHE 99 far 0 99 0 - 7.3-7.8 HD21 ASN 68 - QD PHE 99 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 5711 from cnoeabs.peaks (7.31, 7.05, 130.40 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.99: * QD PHE 99 + QE PHE 99 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 79 - QE PHE 99 far 0 100 0 - 3.9-4.5 QE PHE 104 - QE PHE 99 far 0 100 0 - 4.4-5.4 HE3 TRP 80 - QE PHE 99 far 0 99 0 - 8.6-9.1 HE22 GLN 86 - QE PHE 99 far 0 65 0 - 8.9-9.8 HE3 TRP 48 - QE PHE 40 far 0 53 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (7.05, 7.05, 130.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 99 + QE PHE 99 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 85 85 - 100 Peak 5713 from cnoeabs.peaks (6.93, 7.05, 130.40 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 99 + QE PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 41 - QE PHE 40 far 0 62 0 - 6.8-7.6 QE PHE 41 - QE PHE 40 far 0 55 0 - 7.6-8.9 HE21 GLN 72 - QE PHE 99 far 0 85 0 - 9.2-9.9 H LEU 17 - QE PHE 99 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (7.31, 6.93, 128.33 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * QD PHE 99 + HZ PHE 99 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 79 - HZ PHE 99 far 10 100 10 - 4.4-5.2 QE PHE 104 - HZ PHE 99 far 0 100 0 - 6.2-7.2 HE3 TRP 80 - HZ PHE 99 far 0 100 0 - 9.2-10.1 HE22 GLN 86 - HZ PHE 99 far 0 65 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 5715 from cnoeabs.peaks (7.05, 6.93, 128.33 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 99 + HZ PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (6.93, 6.93, 128.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 99 + HZ PHE 99 OK 100 100 - 100 Peak 5717 from cnoeabs.peaks (5.25, 7.17, 131.44 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: * HA PHE 104 + QD PHE 104 OK 98 98 100 100 2.9-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 5718 from cnoeabs.peaks (2.93, 7.17, 131.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + QD PHE 104 OK 98 98 100 100 2.4-2.5 2.5=100 HB3 PHE 104 + QD PHE 104 OK 98 98 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (2.94, 7.17, 131.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + QD PHE 104 OK 98 98 100 100 2.3-2.4 2.5=100 HB2 PHE 104 + QD PHE 104 OK 98 98 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (7.17, 7.17, 131.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD PHE 104 + QD PHE 104 OK 98 98 - 100 Peak 5721 from cnoeabs.peaks (7.30, 7.17, 131.44 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.97: * QE PHE 104 + QD PHE 104 OK 97 97 100 100 2.2-2.2 2.2=100 QD PHE 99 - QD PHE 104 far 0 97 0 - 4.6-5.7 QE PHE 79 - QD PHE 104 far 0 98 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (7.17, 7.30, 131.11 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.92: * QD PHE 104 + QE PHE 104 OK 92 92 100 100 2.2-2.2 2.2=100 HD1 TRP 16 - QE PHE 104 far 0 82 0 - 6.5-7.6 HD21 ASN 85 - QE PHE 79 far 0 61 0 - 7.4-10.9 QD PHE 104 - QE PHE 79 far 0 100 0 - 8.3-9.3 HD1 TRP 16 - QE PHE 79 far 0 94 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (7.30, 7.30, 131.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QE PHE 79 + QE PHE 79 OK 100 100 - 100 * QE PHE 104 + QE PHE 104 OK 91 91 - 100 Peak 5725 from cnoeabs.peaks (6.85, 7.30, 131.11 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.91: * HZ PHE 104 + QE PHE 104 OK 91 91 100 100 2.2-2.2 2.2=100 HZ PHE 104 - QE PHE 79 far 0 100 0 - 6.8-7.8 HD1 TRP 42 - QE PHE 104 far 0 75 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (7.17, 6.85, 128.55 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.93: * QD PHE 104 + HZ PHE 104 OK 93 93 100 100 3.8-3.8 3.8=100 HD1 TRP 16 - HZ PHE 104 far 0 83 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (7.30, 6.85, 128.55 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.99: * QE PHE 104 + HZ PHE 104 OK 92 92 100 100 2.2-2.2 2.2=100 QD PHE 99 + HZ PHE 104 OK 90 92 100 98 2.1-3.1 10845=70, 10168/10504=33...(12) QE PHE 79 - HZ PHE 104 far 0 93 0 - 6.8-7.8 HE3 TRP 80 - HZ PHE 104 far 0 92 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (6.85, 6.85, 128.55 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * HZ PHE 104 + HZ PHE 104 OK 91 91 - 100 Peak 8019 from cnoeabs.peaks (5.91, 0.84, 20.69 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 8021 from cnoeabs.peaks (7.23, 4.08, 69.80 ppm; 4.01 A): 3 out of 4 assignments used, quality = 0.91: HZ3 TRP 60 + HB THR 8 OK 63 99 100 64 2.0-2.1 8024/2.1=39, ~8024=25...(4) HH2 TRP 60 + HB THR 8 OK 53 82 100 65 3.6-4.0 8024/2.1=47, ~8024=22...(4) QE PHE 10 + HB THR 8 OK 49 93 80 65 3.6-4.3 2.2/8694=39, ~10801=25...(4) HD1 TRP 60 - HB THR 8 far 0 65 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 8022 from cnoeabs.peaks (8.18, 1.08, 21.11 ppm; 4.31 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.95: H VAL 29 + QG2 THR 8 OK 95 96 100 99 4.2-4.3 6375/8030=83...(6) H PHE 10 - QG2 THR 8 far 0 100 0 - 5.5-5.6 H VAL 6 - QG2 THR 8 far 0 63 0 - 7.0-8.1 Violated in 1 structures by 0.00 A. Peak 8023 from cnoeabs.peaks (7.33, 1.08, 21.11 ppm; 4.51 A increased from 3.61 A): 2 out of 2 assignments used, quality = 0.77: HZ PHE 10 + QG2 THR 8 OK 55 98 100 56 4.0-4.4 10801=38, ~8021=16...(5) HE3 TRP 60 + QG2 THR 8 OK 50 71 100 70 4.0-4.5 2.5/8024=42, 4.3/8024=35 Violated in 0 structures by 0.00 A. Peak 8024 from cnoeabs.peaks (7.23, 1.08, 21.11 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.81: HH2 TRP 60 + QG2 THR 8 OK 61 77 100 79 2.2-2.5 10812/10325=35...(10) HZ3 TRP 60 + QG2 THR 8 OK 51 99 100 52 2.0-2.4 8021/2.1=18, 2.5/8023=17...(7) QE PHE 10 - QG2 THR 8 far 0 90 0 - 3.9-4.2 HD1 TRP 60 - QG2 THR 8 far 0 71 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 8025 from cnoeabs.peaks (7.05, 1.08, 21.11 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 10 - QG2 THR 8 far 0 100 0 - 4.5-4.7 H LYS 58 - QG2 THR 8 far 0 63 0 - 9.9-10.2 Violated in 20 structures by 0.95 A. Peak 8026 from cnoeabs.peaks (6.71, 1.08, 21.11 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 27 + QG2 THR 8 OK 96 96 100 100 3.1-3.4 10325=87, 1.7/8168=76...(12) Violated in 0 structures by 0.00 A. Peak 8028 from cnoeabs.peaks (3.64, 1.08, 21.11 ppm; 5.07 A increased from 4.51 A): 3 out of 4 assignments used, quality = 1.00: HB3 SER 34 + QG2 THR 8 OK 99 99 100 100 5.0-5.1 10350/8030=95...(6) HB2 SER 9 + QG2 THR 8 OK 65 100 65 99 4.9-5.6 4.0/6062=77...(6) HB3 SER 9 + QG2 THR 8 OK 25 100 25 99 4.9-5.9 8684/94=80, 4.0/6062=77...(5) HA2 GLY 30 - QG2 THR 8 far 0 75 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 8030 from cnoeabs.peaks (0.72, 1.08, 21.11 ppm; 3.09 A increased from 2.90 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 29 + QG2 THR 8 OK 100 100 100 100 2.9-2.9 8196=84, 2.1/9061=47...(13) QG1 VAL 29 - QG2 THR 8 far 0 79 0 - 3.4-3.6 Violated in 0 structures by 0.00 A. Peak 8031 from cnoeabs.peaks (1.96, 1.08, 21.11 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.98: HB2 GLN 27 + QG2 THR 8 OK 98 99 100 99 2.3-2.5 711/8032=51, 3.0/8686=44...(12) HB3 GLN 27 - QG2 THR 8 far 0 98 0 - 3.7-3.9 HB VAL 6 - QG2 THR 8 far 0 81 0 - 6.2-6.7 HB2 LYS 31 - QG2 THR 8 far 0 98 0 - 7.5-8.9 HB VAL 69 - QG2 THR 8 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8032 from cnoeabs.peaks (2.07, 1.08, 21.11 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 27 + QG2 THR 8 OK 100 100 100 100 3.1-3.2 711/8031=63...(11) HG2 PRO 35 - QG2 THR 8 far 0 100 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 8036 from cnoeabs.peaks (1.61, 3.65, 64.29 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.99: HB ILE 28 + HB2 SER 9 OK 99 100 100 100 2.0-3.1 8171=56, 9031/3.0=41...(22) HB ILE 28 + HB3 SER 9 OK 39 100 40 99 2.0-3.7 8171/1.8=42, 9031/3.0=41...(22) HB ILE 11 - HB2 SER 9 far 0 94 0 - 6.8-7.3 QB ALA 62 - HB3 SER 9 far 0 63 0 - 7.7-8.9 HB ILE 11 - HB3 SER 9 far 0 94 0 - 7.9-8.9 QB ALA 62 - HB2 SER 9 far 0 63 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 8037 from cnoeabs.peaks (0.78, 3.65, 64.29 ppm; 3.86 A increased from 3.43 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 28 + HB2 SER 9 OK 100 100 100 100 2.8-3.9 8174=64, 2.1/8036=57...(21) QG2 ILE 28 + HB3 SER 9 OK 40 100 40 100 2.7-4.3 8174/1.8=51, ~8036=37...(21) QD1 ILE 11 - HB2 SER 9 far 0 97 0 - 4.5-5.0 QD1 ILE 11 - HB3 SER 9 far 0 98 0 - 5.2-6.3 QD2 LEU 36 - HB2 SER 9 far 0 98 0 - 7.4-7.8 QG1 VAL 29 - HB3 SER 9 far 0 82 0 - 7.5-9.0 QG1 VAL 29 - HB2 SER 9 far 0 82 0 - 7.8-8.8 QD2 LEU 36 - HB3 SER 9 far 0 99 0 - 8.1-8.7 QG2 VAL 69 - HB2 SER 9 far 0 100 0 - 8.3-9.1 QG2 VAL 69 - HB3 SER 9 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 8038 from cnoeabs.peaks (1.61, 3.65, 64.29 ppm; 3.49 A): 2 out of 6 assignments used, quality = 1.00: HB ILE 28 + HB2 SER 9 OK 99 100 100 100 2.0-3.1 8171=59, 9031/3.0=43...(23) HB ILE 28 + HB3 SER 9 OK 40 100 40 99 2.0-3.7 8171/1.8=44, 9031/3.0=43...(22) HB ILE 11 - HB2 SER 9 far 0 94 0 - 6.8-7.3 QB ALA 62 - HB3 SER 9 far 0 63 0 - 7.7-8.9 HB ILE 11 - HB3 SER 9 far 0 94 0 - 7.9-8.9 QB ALA 62 - HB2 SER 9 far 0 63 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 8040 from cnoeabs.peaks (0.69, 3.65, 64.29 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 28 + HB2 SER 9 OK 96 98 100 99 2.0-2.4 8170=40, 785/8036=36...(21) QD1 ILE 28 + HB3 SER 9 OK 95 97 100 98 2.2-3.2 8170=40, 8170/1.8=32...(20) QG2 VAL 29 - HB3 SER 9 far 0 77 0 - 6.8-8.2 QG2 VAL 29 - HB2 SER 9 far 0 77 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 8044 from cnoeabs.peaks (0.97, 2.66, 41.66 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 25 + HB3 PHE 10 OK 100 100 100 100 2.9-3.0 8950=100, 8968/2.5=71...(8) HG13 ILE 28 - HB3 PHE 10 far 0 94 0 - 6.3-6.5 QG2 THR 37 - HB3 PHE 10 far 0 85 0 - 6.4-6.8 QG1 VAL 25 - HB3 ASP 65 far 0 72 0 - 7.4-7.6 QG2 THR 37 - HB3 ASP 65 far 0 55 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8045 from cnoeabs.peaks (5.02, 5.32, 56.62 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + HA PHE 10 OK 100 100 100 100 2.2-2.4 9003=92, 6351/8176=57...(15) HA PRO 35 - HA PHE 10 far 0 88 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 8049 from cnoeabs.peaks (2.34, 1.63, 42.55 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.87: HB2 ASP 26 + HB ILE 11 OK 87 93 100 94 2.9-3.1 8988/2.1=40, 8052/187=34...(15) HB3 ASP 26 - HB ILE 11 far 0 97 0 - 3.9-4.4 HB2 GLU 101 - HB ILE 11 far 0 96 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 8050 from cnoeabs.peaks (2.28, 0.85, 17.61 ppm; 4.38 A increased from 3.51 A): 1 out of 6 assignments used, quality = 0.61: HB2 ASP 26 + QG2 ILE 11 OK 61 61 100 100 4.2-4.4 11209/2.1=89, 8988=48...(13) HG2 GLN 72 - QG2 ILE 11 far 0 99 0 - 6.4-6.8 HG2 GLU 101 - QG2 ILE 11 far 0 100 0 - 6.8-7.6 HB3 GLN 72 - QG2 ILE 11 far 0 100 0 - 7.3-7.8 HG3 GLU 101 - QG2 ILE 11 far 0 100 0 - 7.5-8.3 HG2 GLN 96 - QG2 ILE 11 far 0 94 0 - 9.1-10.2 Violated in 1 structures by 0.00 A. Peak 8051 from cnoeabs.peaks (2.34, 1.05, 27.04 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 26 - HG12 ILE 11 far 0 93 0 - 5.2-5.3 HB3 ASP 26 - HG12 ILE 11 far 0 97 0 - 5.4-6.0 HB2 GLU 101 - HG12 ILE 11 far 0 96 0 - 7.7-8.6 Violated in 20 structures by 0.83 A. Peak 8052 from cnoeabs.peaks (2.34, 0.77, 13.56 ppm; 3.55 A): 2 out of 7 assignments used, quality = 0.95: HB2 ASP 26 + QD1 ILE 11 OK 90 93 100 96 3.5-3.5 8049/187=60, 8988/167=42...(13) HB3 ASP 26 + QD1 ILE 11 OK 48 97 50 99 3.4-4.0 8217/8213=41, ~8049=31...(17) HG2 GLU 54 - QD1 ILE 23 far 0 94 0 - 6.5-7.7 HB2 GLU 101 - QD1 ILE 11 far 0 96 0 - 7.6-8.5 HB2 GLN 81 - QD1 ILE 23 far 0 88 0 - 9.4-11.0 HG2 GLU 75 - QD1 ILE 23 far 0 62 0 - 9.4-9.8 HB2 ASP 26 - QD1 ILE 23 far 0 85 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8053 from cnoeabs.peaks (1.28, 0.85, 17.61 ppm; 3.40 A): 0 out of 2 assignments used, quality = 0.00: HG12 ILE 28 - QG2 ILE 11 far 0 99 0 - 4.7-4.8 HB2 LYS 13 - QG2 ILE 11 far 0 81 0 - 5.6-5.9 Violated in 20 structures by 1.11 A. Peak 8055 from cnoeabs.peaks (1.85, 0.85, 17.61 ppm; 3.83 A increased from 3.40 A): 1 out of 5 assignments used, quality = 0.72: HB VAL 103 + QG2 ILE 11 OK 72 96 100 75 3.4-3.9 4.0/8736=40, 8759/2.1=33...(5) HB3 LEU 12 - QG2 ILE 11 far 0 99 0 - 4.0-4.2 HB VAL 76 - QG2 ILE 11 far 0 99 0 - 9.5-10.1 HB3 GLU 110 - QG2 ILE 11 far 0 85 0 - 9.7-22.4 HB2 GLU 110 - QG2 ILE 11 far 0 63 0 - 9.7-23.2 Violated in 1 structures by 0.00 A. Peak 8057 from cnoeabs.peaks (1.52, 0.77, 13.56 ppm; 2.89 A increased from 2.72 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 73 + QD1 ILE 23 OK 95 95 100 100 2.6-2.7 8493=100, 8495/9401=48...(11) HB3 LEU 51 - QD1 ILE 23 far 0 55 0 - 3.2-3.9 HG LEU 12 - QD1 ILE 23 far 0 95 0 - 4.8-5.2 HG LEU 12 - QD1 ILE 11 far 0 100 0 - 7.9-8.0 HG LEU 109 - QD1 ILE 11 far 0 98 0 - 8.5-23.3 HB3 LEU 109 - QD1 ILE 11 far 0 71 0 - 8.6-22.3 QB ALA 73 - QD1 ILE 11 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8058 from cnoeabs.peaks (3.58, 0.77, 13.56 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.95: HA TRP 48 + QD1 ILE 23 OK 95 95 100 100 2.8-3.1 9318=99, 9320/9401=49...(13) HA THR 74 - QD1 ILE 23 far 0 62 0 - 5.4-5.6 HA ILE 67 - QD1 ILE 23 far 0 89 0 - 9.6-10.0 HA2 GLY 30 - QD1 ILE 11 far 0 70 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 8059 from cnoeabs.peaks (5.33, 1.63, 42.55 ppm; 3.95 A): 0 out of 4 assignments used, quality = 0.00: HA PHE 10 - HB ILE 11 far 0 100 0 - 4.9-5.0 HA ASP 26 - HB ILE 11 far 0 98 0 - 5.2-5.4 HG1 THR 37 - HB ILE 11 far 0 63 0 - 7.6-9.1 HA VAL 14 - HB ILE 11 far 0 59 0 - 9.8-10.0 Violated in 20 structures by 0.55 A. Peak 8060 from cnoeabs.peaks (5.32, 0.85, 17.61 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 10 - QG2 ILE 11 far 0 100 0 - 5.3-5.3 HA ASP 26 - QG2 ILE 11 far 0 100 0 - 6.4-6.5 Violated in 20 structures by 1.28 A. Peak 8061 from cnoeabs.peaks (4.25, 0.85, 17.61 ppm; 4.31 A increased from 3.83 A): 1 out of 5 assignments used, quality = 0.75: HA VAL 102 + QG2 ILE 11 OK 75 98 100 77 3.9-4.3 3.5/8736=56, 9024/6098=47 HA ILE 28 - QG2 ILE 11 far 0 100 0 - 6.4-6.5 HA ALA 24 - QG2 ILE 11 far 0 100 0 - 8.3-8.5 HA3 GLY 106 - QG2 ILE 11 far 0 91 0 - 9.8-13.2 HA VAL 29 - QG2 ILE 11 far 0 92 0 - 9.9-10.0 Violated in 1 structures by 0.00 A. Peak 8062 from cnoeabs.peaks (4.25, 0.77, 13.56 ppm; 4.10 A): 2 out of 9 assignments used, quality = 1.00: HA ILE 28 + QD1 ILE 11 OK 99 100 100 100 3.6-3.8 3.0/8743=55...(12) HA ALA 47 + QD1 ILE 23 OK 85 85 100 100 3.1-3.4 2.1/8303=87, ~8305=52...(10) HA ALA 24 - QD1 ILE 23 far 0 95 0 - 4.5-4.8 HA VAL 102 - QD1 ILE 11 far 0 100 0 - 6.6-7.1 HA VAL 29 - QD1 ILE 11 far 0 98 0 - 7.4-7.5 HB THR 74 - QD1 ILE 23 far 0 84 0 - 7.4-7.6 HA SER 38 - QD1 ILE 23 far 0 94 0 - 8.2-8.5 HA VAL 102 - QD1 ILE 23 far 0 95 0 - 8.6-9.0 HA ALA 24 - QD1 ILE 11 far 0 100 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 8063 from cnoeabs.peaks (5.32, 0.77, 13.56 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 10 + QD1 ILE 11 OK 100 100 100 100 4.5-4.6 10286/2.1=75...(11) HA ASP 26 - QD1 ILE 11 far 0 99 0 - 5.4-5.6 HA ASP 26 - QD1 ILE 23 far 0 94 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8069 from cnoeabs.peaks (3.82, 0.85, 23.88 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 73 + QD1 LEU 12 OK 100 100 100 100 2.8-3.4 8489=88, 8490/2.1=82...(11) HA ALA 73 - QG2 VAL 25 far 0 98 0 - 5.7-6.2 HA ALA 73 - QD1 LEU 51 far 0 93 0 - 6.8-7.3 HB2 PHE 79 - QD1 LEU 12 far 0 81 0 - 9.9-10.5 HB2 SER 105 - QD1 LEU 12 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 8070 from cnoeabs.peaks (0.48, 1.53, 26.71 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.91: QG2 VAL 14 + HG LEU 12 OK 91 93 100 98 2.8-3.1 8090=93, 8792/6114=38...(7) QD2 LEU 51 - HG LEU 12 far 0 100 0 - 4.6-5.0 QD2 LEU 51 - HG LEU 36 far 0 47 0 - 7.4-7.9 HG12 ILE 77 - HG LEU 12 far 0 95 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 8071 from cnoeabs.peaks (0.32, 0.85, 23.88 ppm; 3.15 A increased from 2.80 A): 1 out of 14 assignments used, quality = 0.90: QD2 LEU 55 + QD1 LEU 51 OK 90 91 100 99 2.6-3.1 2.1/8471=71...(13) QD2 LEU 55 - QG2 VAL 25 far 5 97 5 - 3.2-4.0 QG2 VAL 76 - QD1 LEU 12 far 0 82 0 - 4.2-4.8 QD2 LEU 55 - QD1 LEU 12 far 0 99 0 - 5.5-6.0 QG2 ILE 61 - QD1 LEU 51 far 0 86 0 - 6.1-6.3 QG2 VAL 76 - QG2 VAL 25 far 0 79 0 - 6.7-7.0 QG2 ILE 61 - QG2 VAL 25 far 0 92 0 - 6.9-7.2 QG1 VAL 21 - QD1 LEU 12 far 0 98 0 - 7.4-7.8 QG2 VAL 76 - QD1 LEU 51 far 0 72 0 - 7.9-8.4 QG2 ILE 61 - QD1 LEU 12 far 0 95 0 - 8.4-8.7 HB2 LYS 58 - QD1 LEU 51 far 0 67 0 - 8.7-9.1 QG1 VAL 21 - QG2 VAL 25 far 0 96 0 - 8.9-9.1 QG1 VAL 21 - QD1 LEU 51 far 0 90 0 - 9.3-9.6 HB2 LYS 58 - QG2 VAL 25 far 0 74 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8072 from cnoeabs.peaks (0.29, 0.63, 25.54 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + QD2 LEU 12 OK 100 100 100 100 2.3-2.8 8504=95, 10211/10212=46...(10) QG1 VAL 21 - QD2 LEU 12 far 0 97 0 - 7.0-7.3 QD2 LEU 55 - QD2 LEU 12 far 0 65 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 8073 from cnoeabs.peaks (0.21, 0.63, 25.54 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 102 + QD2 LEU 12 OK 98 98 100 100 1.9-2.6 8526=90, 2.1/10212=81...(20) QB ALA 24 - QD2 LEU 12 far 0 96 0 - 5.9-6.0 HG2 LYS 98 - QD2 LEU 12 far 0 63 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8074 from cnoeabs.peaks (0.95, 0.63, 25.54 ppm; 4.08 A increased from 3.44 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 76 + QD2 LEU 12 OK 98 98 100 100 3.6-4.0 2.1/8072=92, 9956=82...(9) QG1 VAL 14 - QD2 LEU 12 far 0 100 0 - 4.4-4.7 QG1 VAL 25 - QD2 LEU 12 far 0 90 0 - 5.4-5.8 QG2 THR 74 - QD2 LEU 12 far 0 99 0 - 6.8-7.0 HB2 LEU 15 - QD2 LEU 12 far 0 100 0 - 8.6-8.8 HG3 LYS 52 - QD2 LEU 12 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8075 from cnoeabs.peaks (1.98, 0.63, 25.54 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.99: HB2 GLN 72 + QD2 LEU 12 OK 99 99 100 100 2.9-3.1 3.0/8076=54...(19) HB VAL 69 - QD2 LEU 12 far 0 99 0 - 4.6-4.9 HB3 GLU 101 - QD2 LEU 12 far 0 68 0 - 5.1-5.4 HB3 LEU 70 - QD2 LEU 12 far 0 71 0 - 7.1-7.6 HG2 PRO 100 - QD2 LEU 12 far 0 92 0 - 8.2-8.7 HB3 PRO 100 - QD2 LEU 12 far 0 98 0 - 8.9-9.3 HG3 PRO 100 - QD2 LEU 12 far 0 92 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8076 from cnoeabs.peaks (2.27, 0.63, 25.54 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.93: HG2 GLN 72 + QD2 LEU 12 OK 93 93 100 100 1.9-2.1 9880=55, 8775/2.1=54...(20) HB3 GLN 72 - QD2 LEU 12 far 0 100 0 - 4.1-4.2 HB2 GLU 75 - QD2 LEU 12 far 0 100 0 - 5.1-5.7 HB3 GLU 75 - QD2 LEU 12 far 0 100 0 - 6.6-7.1 HG3 GLU 101 - QD2 LEU 12 far 0 99 0 - 6.9-7.3 HG2 GLU 101 - QD2 LEU 12 far 0 100 0 - 7.5-7.8 HG2 GLN 96 - QD2 LEU 12 far 0 99 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 8077 from cnoeabs.peaks (1.96, 0.85, 23.88 ppm; 3.16 A): 3 out of 20 assignments used, quality = 0.89: HB VAL 69 + QD1 LEU 12 OK 67 100 95 70 2.8-3.3 11167=26, ~11219=20...(7) HB VAL 69 + QG2 VAL 25 OK 52 98 100 53 2.8-3.2 11168/2.1=35, 11167=26 HB2 GLU 54 + QD1 LEU 51 OK 34 92 40 92 2.9-4.3 1.8/10683=49...(8) HB VAL 69 - QD1 LEU 51 far 0 93 0 - 3.9-4.3 HB2 GLN 72 - QD1 LEU 12 far 0 84 0 - 4.7-5.0 HB2 GLU 54 - QG2 VAL 25 far 0 97 0 - 5.0-6.5 HB3 LEU 70 - QD1 LEU 51 far 0 86 0 - 6.1-6.6 HB3 LEU 70 - QD1 LEU 12 far 0 95 0 - 6.2-6.5 HB3 LEU 70 - QG2 VAL 25 far 0 92 0 - 6.6-7.0 HB3 GLN 27 - QG2 VAL 25 far 0 96 0 - 7.0-7.2 HB2 GLN 72 - QG2 VAL 25 far 0 81 0 - 7.1-7.5 HB3 GLU 101 - QD1 LEU 12 far 0 93 0 - 7.1-7.4 HB3 GLN 27 - QD1 LEU 51 far 0 90 0 - 7.5-7.9 HB2 GLU 54 - QD1 LEU 12 far 0 99 0 - 7.6-8.9 HB2 GLN 27 - QG2 VAL 25 far 0 97 0 - 8.1-8.3 HB2 GLN 27 - QD1 LEU 51 far 0 92 0 - 8.7-9.1 HB2 GLN 72 - QD1 LEU 51 far 0 74 0 - 8.8-9.1 HB3 GLU 101 - QG2 VAL 25 far 0 90 0 - 9.0-9.5 HB3 GLN 27 - QD1 LEU 12 far 0 98 0 - 9.0-9.5 HB2 GLN 27 - QD1 LEU 12 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8078 from cnoeabs.peaks (3.81, 0.63, 25.54 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 73 + QD2 LEU 12 OK 100 100 100 100 2.0-2.3 8490=93, 8489/2.1=53...(19) HB2 PHE 79 - QD2 LEU 12 far 0 91 0 - 8.0-8.6 HB3 TRP 16 - QD2 LEU 12 far 0 73 0 - 9.2-9.8 HB2 SER 105 - QD2 LEU 12 far 0 100 0 - 9.3-11.3 HB3 SER 105 - QD2 LEU 12 far 0 100 0 - 9.4-10.7 HA LYS 98 - QD2 LEU 12 far 0 100 0 - 9.9-10.5 HA TRP 80 - QD2 LEU 12 far 0 59 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8080 from cnoeabs.peaks (8.38, 0.63, 25.54 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: H ALA 73 + QD2 LEU 12 OK 100 100 100 100 2.9-3.3 8488=99, 8487/2.1=65...(17) H VAL 103 - QD2 LEU 12 far 0 99 0 - 4.0-4.4 H ILE 77 - QD2 LEU 12 far 0 63 0 - 5.1-5.4 H TRP 48 - QD2 LEU 12 far 0 77 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 8081 from cnoeabs.peaks (8.41, 0.85, 23.88 ppm; 3.74 A increased from 3.52 A): 2 out of 15 assignments used, quality = 0.90: H ALA 73 + QD1 LEU 12 OK 81 81 100 100 3.3-3.6 8487=79, 2.9/8492=66...(13) H LEU 55 + QD1 LEU 51 OK 50 60 85 97 3.4-3.9 9505=57, 4.5/8471=45...(9) H ASP 53 - QD1 LEU 51 far 0 77 0 - 5.1-5.7 H VAL 103 - QD1 LEU 12 far 0 68 0 - 5.6-5.9 H LEU 55 - QG2 VAL 25 far 0 66 0 - 5.8-6.3 H ALA 73 - QG2 VAL 25 far 0 77 0 - 5.8-6.2 H ALA 73 - QD1 LEU 51 far 0 71 0 - 6.6-7.0 H VAL 103 - QG2 VAL 25 far 0 64 0 - 6.8-7.2 H TRP 48 - QD1 LEU 51 far 0 93 0 - 6.8-7.0 H TRP 48 - QD1 LEU 12 far 0 100 0 - 6.9-7.4 H ASP 53 - QG2 VAL 25 far 0 84 0 - 7.6-8.2 H TRP 48 - QG2 VAL 25 far 0 98 0 - 7.7-8.0 H LEU 55 - QD1 LEU 12 far 0 70 0 - 7.9-8.4 H ASP 53 - QD1 LEU 12 far 0 87 0 - 8.9-9.8 H VAL 103 - QD1 LEU 51 far 0 58 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8084 from cnoeabs.peaks (5.50, 0.50, 23.02 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 23 + QG2 VAL 14 OK 99 99 100 100 2.7-3.4 8925=93, 3.2/8812=84...(9) Violated in 0 structures by 0.00 A. Peak 8085 from cnoeabs.peaks (5.28, 0.50, 23.02 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 104 - QG2 VAL 14 far 0 77 0 - 4.1-4.8 HA ASP 26 - QG2 VAL 14 far 0 71 0 - 9.8-10.1 Violated in 20 structures by 0.97 A. Peak 8090 from cnoeabs.peaks (1.52, 0.50, 23.02 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.89: HG LEU 12 + QG2 VAL 14 OK 89 100 100 90 2.8-3.1 8070=66, 6114/8792=30...(7) QB ALA 73 - QG2 VAL 14 far 0 100 0 - 4.2-4.6 HB3 LEU 51 - QG2 VAL 14 far 0 61 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 8091 from cnoeabs.peaks (1.86, 0.50, 23.02 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 76 + QG2 VAL 14 OK 99 99 100 100 3.1-3.4 2.1/10854=89, 9951=83...(13) HB3 LEU 12 - QG2 VAL 14 far 0 99 0 - 4.3-4.5 HB VAL 103 - QG2 VAL 14 far 0 96 0 - 4.8-5.2 HB3 GLN 96 - QG2 VAL 14 far 0 94 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 8095 from cnoeabs.peaks (0.24, 0.50, 23.02 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 102 + QG2 VAL 14 OK 97 99 100 98 1.8-2.0 8527=74, 8505/9955=45...(13) QB ALA 24 - QG2 VAL 14 far 0 57 0 - 4.8-5.1 HG2 LYS 98 - QG2 VAL 14 far 0 98 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 8099 from cnoeabs.peaks (3.82, 0.44, 23.32 ppm; 3.18 A): 1 out of 7 assignments used, quality = 0.30: HA LYS 98 + HG3 LYS 98 OK 30 37 85 96 2.1-3.4 3.7=63, 2747/3.0=44...(15) HB3 SER 107 - QD2 LEU 15 far 4 75 5 - 3.1-12.5 HB3 SER 105 - QD2 LEU 15 far 0 100 0 - 3.7-5.0 HB3 TRP 16 - QD2 LEU 15 far 0 59 0 - 4.1-4.9 HB2 SER 105 - QD2 LEU 15 far 0 100 0 - 4.5-6.4 HB2 PHE 79 - HG3 LYS 98 far 0 26 0 - 5.0-8.0 HA ALA 73 - HG3 LYS 98 far 0 37 0 - 9.5-13.3 Violated in 3 structures by 0.02 A. Peak 8101 from cnoeabs.peaks (6.34, 0.12, 23.78 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 39 + QD1 LEU 15 OK 98 99 100 100 2.0-3.1 2.2/8822=81, 8104/2.1=80...(8) Violated in 0 structures by 0.00 A. Peak 8102 from cnoeabs.peaks (6.94, 0.12, 23.78 ppm; 5.15 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.75: QE PHE 41 + QD1 LEU 15 OK 75 77 100 98 4.1-4.9 2.2/8821=83, ~8824=51...(4) HD22 ASN 108 - QD1 LEU 15 far 9 94 10 - 3.8-12.9 H LEU 17 - QD1 LEU 15 far 0 96 0 - 5.4-6.5 QD PHE 41 - QD1 LEU 15 far 0 65 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 8104 from cnoeabs.peaks (6.34, 0.44, 23.32 ppm; 4.91 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 39 + QD2 LEU 15 OK 98 98 100 100 4.1-4.9 8101/2.1=73, 2.2/8825=68...(10) Violated in 0 structures by 0.00 A. Peak 8112 from cnoeabs.peaks (6.91, 2.21, 45.42 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.94: QD PHE 41 + HB2 ASN 20 OK 94 100 100 94 2.6-3.5 8113/1.8=71, 474/8595=46...(7) HH2 TRP 80 - HB2 ASN 20 far 0 73 0 - 4.9-6.2 H LEU 17 - HB2 ASN 20 far 0 97 0 - 5.0-7.4 HE22 GLN 19 - HB2 ASN 20 far 0 81 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 8113 from cnoeabs.peaks (6.90, 2.45, 45.42 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.94: QD PHE 41 + HB3 ASN 20 OK 94 100 100 94 2.9-4.2 8112/1.8=79...(5) H LEU 17 - HB3 ASN 20 far 0 88 0 - 4.5-7.5 HH2 TRP 80 - HB3 ASN 20 far 0 88 0 - 5.4-6.6 HE22 GLN 19 - HB3 ASN 20 far 0 63 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 8117 from cnoeabs.peaks (3.16, 0.31, 20.01 ppm; 4.56 A increased from 3.65 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 42 + QG1 VAL 21 OK 98 99 100 99 4.1-4.3 3.8/9235=54...(9) HB2 TRP 42 - QG1 VAL 21 far 0 99 0 - 5.1-5.3 HB2 TRP 16 - QG1 VAL 21 far 0 85 0 - 7.0-8.0 HB3 ASP 46 - QG1 VAL 21 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8118 from cnoeabs.peaks (3.40, 0.31, 20.01 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 77 + QG1 VAL 21 OK 100 100 100 100 3.0-3.6 8511=100, 8870/2.1=52...(11) HB3 PHE 40 - QG1 VAL 21 far 0 100 0 - 7.5-7.9 HB3 TRP 48 - QG1 VAL 21 far 0 100 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 8119 from cnoeabs.peaks (0.50, 0.31, 20.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.96: HG12 ILE 77 + QG1 VAL 21 OK 96 100 100 96 3.4-3.7 9974=48, 2422/8511=46...(7) QG2 VAL 14 - QG1 VAL 21 far 0 100 0 - 5.0-5.5 QD2 LEU 51 - QG1 VAL 21 far 0 92 0 - 7.9-8.3 Violated in 3 structures by 0.00 A. Peak 8120 from cnoeabs.peaks (0.50, 0.70, 22.15 ppm; 3.85 A increased from 3.42 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 14 + QG2 VAL 21 OK 99 100 100 99 3.5-3.9 2.1/8121=92...(6) HG12 ILE 77 - QG2 VAL 21 poor 20 100 20 - 3.9-4.4 QD2 LEU 51 - QG2 VAL 21 far 0 92 0 - 7.5-8.0 HG3 LYS 98 - QG2 VAL 21 far 0 90 0 - 9.3-12.6 Violated in 1 structures by 0.00 A. Peak 8121 from cnoeabs.peaks (0.96, 0.70, 22.15 ppm; 2.79 A): 1 out of 5 assignments used, quality = 0.76: QG1 VAL 14 + QG2 VAL 21 OK 76 99 100 77 1.9-2.2 2.1/8120=35, 363/8881=18...(10) QG1 VAL 76 - QG2 VAL 21 far 0 96 0 - 2.9-3.2 HB2 LEU 15 - QG2 VAL 21 far 0 100 0 - 4.5-5.1 QG2 THR 74 - QG2 VAL 21 far 0 100 0 - 8.5-8.9 QG1 VAL 25 - QG2 VAL 21 far 0 93 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8125 from cnoeabs.peaks (0.44, 0.13, 21.17 ppm; 4.12 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 15 + QB ALA 22 OK 100 100 100 100 3.5-4.1 3.1/8128=72, 3.1/8127=72...(12) QD2 LEU 51 - QB ALA 22 far 0 57 0 - 7.4-7.8 Violated in 2 structures by 0.00 A. Peak 8126 from cnoeabs.peaks (0.84, 0.13, 21.17 ppm; 3.54 A increased from 3.15 A): 1 out of 10 assignments used, quality = 0.95: QD1 LEU 17 + QB ALA 22 OK 95 100 100 95 3.0-3.5 474/8135=47, 393=40...(11) QG2 ILE 23 - QB ALA 22 far 0 61 0 - 4.1-4.4 QD1 LEU 109 - QB ALA 22 far 0 100 0 - 4.6-15.1 QD2 LEU 17 - QB ALA 22 far 0 100 0 - 4.7-5.5 HG LEU 15 - QB ALA 22 far 0 100 0 - 4.8-5.4 QD1 LEU 12 - QB ALA 22 far 0 100 0 - 7.0-7.3 QG2 VAL 25 - QB ALA 22 far 0 100 0 - 7.4-7.4 QD1 LEU 51 - QB ALA 22 far 0 96 0 - 7.7-7.9 QG1 VAL 103 - QB ALA 22 far 0 77 0 - 8.2-8.6 QG2 VAL 102 - QB ALA 22 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 8127 from cnoeabs.peaks (0.94, 0.13, 21.17 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.92: HB2 LEU 15 + QB ALA 22 OK 92 96 100 96 2.8-3.4 1.8/8128=72, 3.1/8125=40...(10) QG1 VAL 14 - QB ALA 22 far 0 100 0 - 4.5-4.8 QG1 VAL 76 - QB ALA 22 far 0 100 0 - 6.5-6.9 QG1 VAL 25 - QB ALA 22 far 0 70 0 - 9.2-9.2 Violated in 0 structures by 0.00 A. Peak 8128 from cnoeabs.peaks (1.22, 0.13, 21.17 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.96: HB3 LEU 15 + QB ALA 22 OK 96 100 100 96 2.4-3.2 1.8/8127=70, 385=42...(9) HG13 ILE 23 - QB ALA 22 far 0 99 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 8129 from cnoeabs.peaks (2.03, 0.13, 21.17 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.99: HB2 TYR 39 + QB ALA 22 OK 99 100 100 99 2.0-2.6 9201=70, 2.5/8134=61...(8) QE MET 92 - QB ALA 22 far 0 100 0 - 8.3-9.8 HG3 GLN 50 - QB ALA 22 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 8130 from cnoeabs.peaks (2.50, 0.13, 21.17 ppm; 4.18 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.99: HB3 TYR 39 + QB ALA 22 OK 99 99 100 100 3.5-4.2 1.8/8129=92, 2.5/8134=82...(9) HE3 LYS 13 - QB ALA 22 far 0 96 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 8132 from cnoeabs.peaks (4.61, 0.13, 21.17 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 41 + QB ALA 22 OK 100 100 100 100 2.6-3.0 9234=80, 8133/2.1=63...(9) HB THR 37 - QB ALA 22 far 0 93 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 8133 from cnoeabs.peaks (4.61, 5.61, 47.96 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 41 + HA ALA 22 OK 98 100 100 98 2.6-3.0 8132/2.1=74...(7) Violated in 0 structures by 0.00 A. Peak 8134 from cnoeabs.peaks (6.60, 0.13, 21.17 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 39 + QB ALA 22 OK 99 100 100 99 1.9-2.2 2.5/8129=61, 2.5/8130=46...(12) Violated in 0 structures by 0.00 A. Peak 8135 from cnoeabs.peaks (6.91, 0.13, 21.17 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 41 + QB ALA 22 OK 96 98 100 99 2.9-3.4 2.2/11151=59...(10) H LEU 17 - QB ALA 22 far 0 99 0 - 5.4-6.5 HH2 TRP 80 - QB ALA 22 far 0 61 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 8137 from cnoeabs.peaks (9.07, 0.13, 21.17 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QB ALA 22 OK 100 100 100 100 2.5-2.9 8280=100, 6480/9200=59...(11) Violated in 0 structures by 0.00 A. Peak 8139 from cnoeabs.peaks (0.48, 1.77, 41.91 ppm; 3.78 A increased from 3.56 A): 2 out of 4 assignments used, quality = 0.96: QG2 VAL 14 + HB ILE 23 OK 90 91 100 99 3.2-3.7 8812/2.1=84, 8084/3.0=46...(10) QD2 LEU 51 + HB ILE 23 OK 64 100 65 98 3.6-4.1 8144/645=78, 8932/629=36...(11) HG12 ILE 77 - HB ILE 23 far 0 93 0 - 5.2-5.5 QD2 LEU 15 - HB ILE 23 far 0 57 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8140 from cnoeabs.peaks (0.48, 0.80, 17.01 ppm; 2.72 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 14 + QG2 ILE 23 OK 91 95 100 96 2.2-2.8 8812=71, 3.2/10770=26...(13) HG12 ILE 77 + QG2 ILE 23 OK 73 96 100 76 2.4-2.7 8119/8141=21...(14) QD2 LEU 51 - QG2 ILE 23 far 0 99 0 - 4.3-4.6 HG3 LYS 98 - QG2 ILE 90 far 0 85 0 - 7.6-9.3 HG3 LYS 98 - QG2 ILE 23 far 0 99 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 8141 from cnoeabs.peaks (0.29, 0.80, 17.01 ppm; 3.82 A increased from 3.59 A): 1 out of 5 assignments used, quality = 0.92: QG1 VAL 21 + QG2 ILE 23 OK 92 93 100 99 3.5-3.7 2.1/11149=82, 11148=81...(9) QG2 VAL 76 - QG2 ILE 23 far 0 100 0 - 4.1-4.6 HG2 LYS 98 - QG2 ILE 90 far 0 48 0 - 6.2-8.0 QG1 VAL 21 - QG2 ILE 90 far 0 77 0 - 8.9-10.2 QG2 VAL 76 - QG2 ILE 90 far 0 87 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 8142 from cnoeabs.peaks (0.48, 1.23, 25.35 ppm; 5.07 A increased from 4.06 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 51 + HG13 ILE 23 OK 100 100 100 100 4.7-5.1 9401/2.1=100...(10) HG12 ILE 77 + HG13 ILE 23 OK 95 95 100 100 4.3-5.1 ~8546=85, 2.1/8933=70...(10) QG2 VAL 14 - HG13 ILE 23 far 5 93 5 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 8143 from cnoeabs.peaks (1.44, 1.72, 25.35 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.98: QB ALA 47 + HG12 ILE 23 OK 98 99 100 100 2.9-3.3 8305/1.8=80, 8303/2.1=78...(13) HG LEU 70 - HG LEU 55 far 0 76 0 - 4.5-5.2 QB ALA 57 - HG LEU 55 far 0 80 0 - 6.4-6.6 QB ALA 45 - HG12 ILE 23 far 0 77 0 - 7.0-7.5 HB2 LEU 36 - HG LEU 55 far 0 68 0 - 7.6-8.1 HG3 LYS 58 - HG LEU 55 far 0 57 0 - 7.9-8.2 HB ILE 77 - HG12 ILE 23 far 0 88 0 - 8.1-8.5 HG LEU 70 - HG12 ILE 23 far 0 99 0 - 8.9-9.7 QB ALA 47 - HG LEU 55 far 0 76 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 8144 from cnoeabs.peaks (0.48, 0.75, 13.70 ppm; 2.63 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 51 + QD1 ILE 23 OK 99 100 100 99 2.2-2.5 9401=90, 8495/8493=36...(17) HG12 ILE 77 - QD1 ILE 23 far 0 88 0 - 3.4-4.0 QG2 VAL 14 - QD1 ILE 23 far 0 85 0 - 4.4-4.8 HB2 LYS 52 - QD1 ILE 23 far 0 100 0 - 7.8-8.5 QG2 VAL 14 - QD1 ILE 11 far 0 77 0 - 8.1-8.3 QD2 LEU 15 - QD1 ILE 23 far 0 65 0 - 8.7-9.3 QD2 LEU 51 - QD1 ILE 11 far 0 95 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 8145 from cnoeabs.peaks (9.07, 0.20, 23.38 ppm; 4.54 A increased from 4.28 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QB ALA 24 OK 100 100 100 100 4.2-4.3 8279=100, 6480/9199=81...(6) Violated in 0 structures by 0.00 A. Peak 8146 from cnoeabs.peaks (4.52, 0.20, 23.38 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA TYR 39 + QB ALA 24 OK 100 100 100 100 2.6-2.9 9199=99, 6480/8279=47...(6) Violated in 0 structures by 0.00 A. Peak 8147 from cnoeabs.peaks (6.60, 0.20, 23.38 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 39 + QB ALA 24 OK 99 100 100 99 2.3-3.5 3.7/9199=67, 2.2/8972=59...(10) Violated in 0 structures by 0.00 A. Peak 8148 from cnoeabs.peaks (0.84, 4.25, 50.30 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.99: QG2 VAL 25 + HA ALA 24 OK 99 99 100 100 3.4-3.5 8779=99, 8149/2.1=55...(8) QD1 LEU 51 - HA ALA 24 far 0 93 0 - 4.1-4.5 QD1 LEU 12 - HA ALA 24 far 0 99 0 - 4.5-4.7 QG2 ILE 23 - HA ALA 24 far 0 68 0 - 5.4-5.4 QG2 ILE 11 - HA ALA 24 far 0 98 0 - 8.3-8.5 QG1 VAL 103 - HA ALA 24 far 0 71 0 - 8.4-8.9 QG2 VAL 102 - HA ALA 24 far 0 100 0 - 8.9-9.2 QD1 LEU 109 - HA ALA 24 far 0 100 0 - 9.6-20.9 QD1 LEU 17 - HA ALA 24 far 0 100 0 - 9.7-10.4 HG LEU 15 - HA ALA 24 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8149 from cnoeabs.peaks (0.84, 0.20, 23.38 ppm; 4.10 A increased from 3.86 A): 1 out of 10 assignments used, quality = 1.00: QG2 VAL 25 + QB ALA 24 OK 100 100 100 100 4.0-4.1 8779/2.1=83...(13) QD1 LEU 12 - QB ALA 24 far 0 100 0 - 4.6-4.8 QD1 LEU 51 - QB ALA 24 far 0 98 0 - 5.0-5.4 QG1 VAL 103 - QB ALA 24 far 0 84 0 - 5.6-6.0 QG2 ILE 11 - QB ALA 24 far 0 100 0 - 6.2-6.4 HG LEU 15 - QB ALA 24 far 0 100 0 - 6.7-7.2 QD1 LEU 109 - QB ALA 24 far 0 100 0 - 6.8-16.1 QG2 VAL 102 - QB ALA 24 far 0 100 0 - 7.5-7.7 QD1 LEU 17 - QB ALA 24 far 0 99 0 - 7.6-8.2 QD2 LEU 17 - QB ALA 24 far 0 100 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 8150 from cnoeabs.peaks (0.33, 1.71, 35.27 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 55 + HB VAL 25 OK 99 100 100 99 3.3-3.8 8947/2.1=85...(7) QG2 ILE 61 - HB VAL 25 far 0 100 0 - 8.1-8.2 QG1 VAL 21 - HB3 LYS 88 far 0 79 0 - 10.0-10.6 QG2 VAL 76 - HB VAL 25 far 0 63 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8154 from cnoeabs.peaks (2.82, 0.97, 22.57 ppm; 3.27 A): 0 out of 5 assignments used, quality = 0.00: HB2 PHE 10 - QG1 VAL 25 far 0 100 0 - 4.2-4.4 HD2 ARG 66 - QG1 VAL 25 far 0 87 0 - 8.4-9.3 HB2 ASN 78 - QG1 VAL 14 far 0 36 0 - 8.7-10.3 HB2 TRP 48 - QG1 VAL 14 far 0 28 0 - 8.8-10.4 HE3 LYS 84 - QG1 VAL 14 far 0 41 0 - 9.7-11.8 Violated in 20 structures by 0.98 A. Peak 8155 from cnoeabs.peaks (5.50, 0.85, 24.01 ppm; 4.78 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.95: HA ILE 23 + QD1 LEU 12 OK 95 99 100 96 4.3-4.7 6292/8938=85, ~8777=46...(5) HA ILE 23 - QG2 VAL 25 far 0 100 0 - 5.5-5.7 HA ILE 23 - QD1 LEU 51 far 0 83 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8156 from cnoeabs.peaks (7.05, 0.85, 24.01 ppm; 3.34 A increased from 3.14 A): 1 out of 18 assignments used, quality = 0.79: QE PHE 40 + QD1 LEU 51 OK 79 79 100 99 3.0-3.1 10402=46, 2.2/9220=44...(23) QE PHE 40 - QG2 VAL 25 far 0 99 0 - 4.3-4.6 HZ PHE 40 - QD1 LEU 51 far 0 49 0 - 4.8-4.9 QD PHE 10 - QG2 VAL 25 far 0 98 0 - 5.1-5.3 HE22 GLN 72 - QD1 LEU 12 far 0 98 0 - 5.6-5.8 QD PHE 10 - QD1 LEU 51 far 0 78 0 - 5.7-6.0 HZ PHE 40 - QG2 VAL 25 far 0 68 0 - 6.1-6.5 QE PHE 40 - QD1 LEU 12 far 0 96 0 - 6.1-6.6 HD21 ASN 68 - QD1 LEU 12 far 0 99 0 - 6.4-6.8 QD PHE 10 - QD1 LEU 12 far 0 96 0 - 6.6-7.0 HD21 ASN 68 - QG2 VAL 25 far 0 100 0 - 7.1-7.6 HE22 GLN 72 - QG2 VAL 25 far 0 100 0 - 7.2-7.6 QE PHE 99 - QD1 LEU 12 far 0 98 0 - 7.9-8.4 HZ PHE 40 - QD1 LEU 12 far 0 64 0 - 8.1-8.7 HD21 ASN 68 - QD1 LEU 51 far 0 83 0 - 8.6-9.0 HE22 GLN 72 - QD1 LEU 51 far 0 82 0 - 8.7-9.0 HH2 TRP 48 - QD1 LEU 51 far 0 68 0 - 9.2-9.5 HH2 TRP 48 - QD1 LEU 12 far 0 86 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8157 from cnoeabs.peaks (7.08, 0.86, 23.70 ppm; 3.25 A increased from 3.06 A): 1 out of 15 assignments used, quality = 0.91: QE PHE 40 + QD1 LEU 51 OK 91 92 100 99 3.0-3.1 8325/1483=45...(22) QE PHE 40 - QG2 VAL 25 far 0 71 0 - 4.3-4.6 HZ PHE 40 - QD1 LEU 51 far 0 100 0 - 4.8-4.9 HE22 GLN 72 - QD1 LEU 12 far 0 75 0 - 5.6-5.8 HZ PHE 40 - QG2 VAL 25 far 0 82 0 - 6.1-6.5 QE PHE 40 - QD1 LEU 12 far 0 82 0 - 6.1-6.6 HD21 ASN 68 - QD1 LEU 12 far 0 66 0 - 6.4-6.8 HD21 ASN 68 - QG2 VAL 25 far 0 55 0 - 7.1-7.6 HE22 GLN 72 - QG2 VAL 25 far 0 64 0 - 7.2-7.6 QE PHE 99 - QD1 LEU 12 far 0 55 0 - 7.9-8.4 HZ PHE 40 - QD1 LEU 12 far 0 93 0 - 8.1-8.7 HD21 ASN 68 - QD1 LEU 51 far 0 75 0 - 8.6-9.0 HE22 GLN 72 - QD1 LEU 51 far 0 85 0 - 8.7-9.0 HH2 TRP 48 - QD1 LEU 51 far 0 99 0 - 9.2-9.5 HH2 TRP 48 - QD1 LEU 12 far 0 92 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8161 from cnoeabs.peaks (1.73, 5.31, 52.61 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.95: HB3 LEU 36 + HA ASP 26 OK 95 95 100 100 2.6-2.8 1.8/8991=73...(14) HB VAL 25 - HA ASP 26 far 0 90 0 - 4.8-4.8 HB3 PRO 35 - HA ASP 26 far 0 82 0 - 5.2-5.4 HG LEU 55 - HA ASP 26 far 0 97 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 8164 from cnoeabs.peaks (1.14, 1.97, 31.64 ppm; 3.80 A): 3 out of 13 assignments used, quality = 1.00: QD1 LEU 36 + HB2 GLN 27 OK 100 100 100 100 3.2-3.4 8253/1.8=63, 8254/3.0=52...(22) QD1 LEU 36 + HB3 GLN 27 OK 99 99 100 100 2.0-2.2 8253=71, 8254/3.0=52...(21) HB2 LEU 12 + HB VAL 69 OK 36 42 100 85 3.2-3.6 11219/2.1=60...(6) HG LEU 51 - HB VAL 69 far 0 52 0 - 4.8-5.3 HB2 LEU 51 - HB VAL 69 far 0 41 0 - 6.8-7.2 HG3 ARG 66 - HB VAL 69 far 0 77 0 - 8.2-8.5 QD1 LEU 36 - HB VAL 69 far 0 79 0 - 8.3-8.6 HD3 LYS 98 - HB3 PRO 100 far 0 40 0 - 8.7-9.3 HG3 LYS 13 - HB VAL 69 far 0 79 0 - 8.8-9.8 HG2 LYS 13 - HB VAL 69 far 0 79 0 - 8.9-9.4 HB2 LYS 98 - HB3 PRO 100 far 0 59 0 - 9.3-9.5 HG3 LYS 13 - HB3 GLN 27 far 0 100 0 - 9.6-10.3 QG2 THR 5 - HB2 GLN 27 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 8165 from cnoeabs.peaks (0.73, 2.07, 33.17 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HG2 GLN 27 OK 100 100 100 100 2.4-2.5 8194=97, 8195/1.8=75...(11) QG1 VAL 29 - HG2 GLN 27 far 0 85 0 - 4.7-4.8 QD1 ILE 11 - HG2 GLN 27 far 0 59 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 8166 from cnoeabs.peaks (0.73, 2.18, 33.17 ppm; 3.73 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 29 + HG3 GLN 27 OK 100 100 100 100 3.6-3.7 8195=100, 8194/1.8=81...(11) QG1 VAL 29 - HG3 GLN 27 far 0 85 0 - 5.9-6.0 QD1 ILE 11 - HG3 GLN 27 far 0 59 0 - 6.5-6.7 QG2 VAL 21 - HB VAL 102 far 0 73 0 - 7.5-8.1 QD1 ILE 23 - HB VAL 102 far 0 80 0 - 8.7-9.5 QD1 ILE 11 - HB VAL 102 far 0 58 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 8167 from cnoeabs.peaks (7.05, 1.98, 31.64 ppm; 4.30 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 10 + HB3 GLN 27 OK 100 100 100 100 3.4-3.6 9015/3.0=71, 9030/4.6=38...(18) QD PHE 10 + HB2 GLN 27 OK 100 100 100 100 3.9-4.1 9015/3.0=71...(16) HD21 ASN 68 - HB VAL 69 far 0 78 0 - 5.4-5.7 QD PHE 10 - HB VAL 69 far 0 79 0 - 5.7-5.9 HE22 GLN 72 - HB VAL 69 far 0 74 0 - 5.7-6.0 QE PHE 40 - HB VAL 69 far 0 69 0 - 8.6-9.1 QE PHE 99 - HB3 PRO 100 far 0 62 0 - 9.2-9.4 HE22 GLN 72 - HB3 PRO 100 far 0 57 0 - 9.6-10.0 H LYS 58 - HB3 GLN 27 far 0 65 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8170 from cnoeabs.peaks (3.65, 0.68, 12.63 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: HB2 SER 9 + QD1 ILE 28 OK 99 100 100 99 2.0-2.4 8040=49, 8036/785=41...(22) HB3 SER 9 + QD1 ILE 28 OK 99 100 100 99 2.2-3.2 8040=49, 1.8/8040=38...(21) HB3 PHE 79 - QD1 ILE 90 far 0 52 0 - 4.9-6.2 HA2 GLY 97 - QD1 ILE 90 far 0 53 0 - 7.7-8.6 HB3 SER 34 - QD1 ILE 28 far 0 99 0 - 7.7-7.8 HA2 GLY 30 - QD1 ILE 28 far 0 73 0 - 8.4-8.4 HD3 PRO 100 - QD1 ILE 90 far 0 55 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8171 from cnoeabs.peaks (3.65, 1.62, 37.39 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 9 + HB ILE 28 OK 100 100 100 100 2.0-3.1 8036=71, 3.0/9031=44...(23) HB3 SER 9 + HB ILE 28 OK 60 100 60 99 2.0-3.7 1.8/8036=54, 3.0/9031=44...(22) HB3 SER 34 - HB ILE 28 far 0 100 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 8172 from cnoeabs.peaks (2.37, 4.25, 61.29 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.70: HB2 GLU 101 + HA VAL 102 OK 70 71 100 99 4.8-5.0 10205/3.2=73, ~2856=65...(8) HB2 PRO 100 - HA VAL 102 far 0 81 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 8173 from cnoeabs.peaks (4.47, 0.68, 12.63 ppm; 3.58 A): 0 out of 7 assignments used, quality = 0.00: HA SER 9 - QD1 ILE 28 far 0 100 0 - 4.4-4.6 HA GLN 89 - QD1 ILE 90 far 0 35 0 - 5.2-6.1 HA LYS 88 - QD1 ILE 90 far 0 41 0 - 5.7-7.3 HA2 GLY 32 - QD1 ILE 28 far 0 96 0 - 6.7-6.8 HA VAL 21 - QD1 ILE 90 far 0 53 0 - 8.9-11.4 HA GLN 19 - QD1 ILE 90 far 0 44 0 - 8.9-13.1 HA PRO 100 - QD1 ILE 90 far 0 39 0 - 9.8-10.7 Violated in 20 structures by 0.66 A. Peak 8174 from cnoeabs.peaks (3.65, 0.78, 17.00 ppm; 3.99 A increased from 3.76 A): 2 out of 7 assignments used, quality = 1.00: HB2 SER 9 + QG2 ILE 28 OK 100 100 100 100 2.8-3.9 8037=71, 8036/2.1=59...(22) HB3 SER 9 + QG2 ILE 28 OK 40 100 40 100 2.7-4.3 1.8/8037=56, ~8036=40...(22) HA LEU 83 - QG2 ILE 90 far 0 68 0 - 4.7-5.9 HB3 SER 34 - QG2 ILE 28 far 0 100 0 - 6.2-6.2 HB3 PHE 79 - QG2 ILE 90 far 0 96 0 - 6.9-8.3 HB3 PHE 79 - QG2 ILE 23 far 0 85 0 - 7.6-8.1 HA2 GLY 97 - QG2 ILE 90 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8179 from cnoeabs.peaks (5.27, 0.78, 17.00 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.94: HA THR 33 + QG2 ILE 28 OK 94 94 100 100 3.2-3.3 10346=94, 8181/6369=71...(18) HA PHE 104 - QG2 ILE 23 far 0 79 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 8180 from cnoeabs.peaks (5.27, 0.68, 12.63 ppm; 4.97 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.94: HA THR 33 + QD1 ILE 28 OK 94 94 100 100 4.9-4.9 3.2/9104=95, 11005=92...(12) HA PHE 104 - QD1 ILE 90 far 0 54 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 8182 from cnoeabs.peaks (8.99, 0.68, 12.63 ppm; 4.95 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.93: H ILE 11 + QD1 ILE 28 OK 93 93 100 100 4.6-4.8 9021/2.1=79, 4.0/8762=74...(10) H SER 34 - QD1 ILE 28 far 0 85 0 - 5.9-6.0 H ASP 26 - QD1 ILE 28 far 0 98 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 8183 from cnoeabs.peaks (9.01, 0.72, 20.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H SER 34 + QG2 VAL 29 OK 100 100 100 100 3.0-3.1 8215=100, 6430/10350=67...(13) H ASP 26 - QG2 VAL 29 far 0 98 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 8184 from cnoeabs.peaks (8.03, 3.61, 46.79 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.86: H GLY 32 + HA2 GLY 30 OK 86 87 100 100 4.6-4.6 8185/1.8=95...(3) Violated in 0 structures by 0.00 A. Peak 8185 from cnoeabs.peaks (8.03, 3.92, 46.79 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.85: H GLY 32 + HA3 GLY 30 OK 85 87 100 98 4.3-4.3 8209/1.8=68...(5) Violated in 0 structures by 0.00 A. Peak 8186 from cnoeabs.peaks (5.25, 0.72, 20.00 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + QG2 VAL 29 OK 100 100 100 100 2.9-3.0 8224=100, 8181/6375=71...(7) Violated in 0 structures by 0.00 A. Peak 8187 from cnoeabs.peaks (3.74, 0.72, 20.00 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 34 + QG2 VAL 29 OK 100 100 100 100 2.8-2.8 8232=100, 1.8/10350=78...(12) HD3 PRO 35 - QG2 VAL 29 far 0 98 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 8188 from cnoeabs.peaks (3.66, 0.72, 20.00 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 34 + QG2 VAL 29 OK 100 100 100 100 1.9-2.0 10350=100, 1.8/8232=71...(14) HD2 PRO 35 - QG2 VAL 29 far 0 63 0 - 4.9-5.0 HB3 SER 9 - QG2 VAL 29 far 0 99 0 - 6.8-8.2 HB2 SER 9 - QG2 VAL 29 far 0 98 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 8189 from cnoeabs.peaks (3.92, 0.75, 20.64 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 30 + QG1 VAL 29 OK 100 100 100 100 4.1-4.1 8202=99, 1.8/8199=81...(6) HB THR 33 - QG1 VAL 29 far 0 85 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 8190 from cnoeabs.peaks (3.75, 0.75, 20.64 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 34 - QG1 VAL 29 far 0 100 0 - 4.8-4.8 HD3 PRO 35 - QG1 VAL 29 far 0 100 0 - 8.0-8.0 Violated in 20 structures by 0.93 A. Peak 8191 from cnoeabs.peaks (3.65, 0.75, 20.64 ppm; 4.45 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 34 + QG1 VAL 29 OK 100 100 100 100 4.3-4.3 10350/2.1=98, ~8232=73...(11) HB3 SER 9 - QG1 VAL 29 far 0 100 0 - 7.5-9.0 HB2 SER 9 - QG1 VAL 29 far 0 100 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 8192 from cnoeabs.peaks (2.23, 4.24, 60.60 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 96 - HA VAL 102 far 0 44 0 - 7.3-8.8 HG3 GLN 96 - HA VAL 102 far 0 51 0 - 8.5-10.2 Violated in 20 structures by 2.57 A. Peak 8193 from cnoeabs.peaks (1.98, 0.72, 20.00 ppm; 4.13 A increased from 3.30 A): 1 out of 4 assignments used, quality = 0.98: HB2 GLN 27 + QG2 VAL 29 OK 98 99 100 100 4.1-4.1 3.0/8194=74, 3.0/8195=68...(8) HB2 LYS 31 - QG2 VAL 29 far 0 100 0 - 4.5-5.7 HB3 GLN 27 - QG2 VAL 29 far 0 99 0 - 5.0-5.0 HB VAL 6 - QG2 VAL 29 far 0 99 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 8194 from cnoeabs.peaks (2.06, 0.72, 20.00 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLN 27 + QG2 VAL 29 OK 97 97 100 100 2.4-2.5 8165=73, 1.8/8195=63...(11) HG2 PRO 35 - QG2 VAL 29 far 0 100 0 - 7.2-7.2 Violated in 0 structures by 0.00 A. Peak 8195 from cnoeabs.peaks (2.19, 0.72, 20.00 ppm; 3.72 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 27 + QG2 VAL 29 OK 100 100 100 100 3.6-3.7 8166=99, 1.8/8194=81...(11) HB2 PRO 35 - QG2 VAL 29 far 0 100 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 8196 from cnoeabs.peaks (1.08, 0.72, 20.00 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 8 + QG2 VAL 29 OK 100 100 100 100 2.9-2.9 8030=100, 8032/8194=37...(12) HG12 ILE 11 - QG2 VAL 29 far 0 77 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 8197 from cnoeabs.peaks (1.99, 0.75, 20.64 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.65: HB2 LYS 31 + QG1 VAL 29 OK 65 98 85 78 3.1-4.6 11156=60, 6404/8210=45 HB2 GLN 27 - QG1 VAL 29 far 0 95 0 - 6.0-6.0 HB VAL 6 - QG1 VAL 29 far 0 100 0 - 6.0-10.1 HB3 GLN 27 - QG1 VAL 29 far 0 97 0 - 7.1-7.1 Violated in 3 structures by 0.11 A. Peak 8198 from cnoeabs.peaks (2.19, 0.75, 20.64 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 27 - QG1 VAL 29 far 0 100 0 - 5.9-6.0 HB2 PRO 35 - QG1 VAL 29 far 0 100 0 - 9.9-10.0 Violated in 20 structures by 1.79 A. Peak 8199 from cnoeabs.peaks (0.74, 3.61, 46.79 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.93: QG1 VAL 29 + HA2 GLY 30 OK 93 99 100 94 3.4-3.4 8202/1.8=71, 810/9066=46...(5) QG2 VAL 29 - HA2 GLY 30 far 0 95 0 - 5.7-5.7 QD1 ILE 11 - HA2 GLY 30 far 0 87 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 8202 from cnoeabs.peaks (0.74, 3.92, 46.79 ppm; 4.10 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 29 + HA3 GLY 30 OK 99 99 100 100 4.1-4.1 8189=95, 8199/1.8=80...(6) QG2 VAL 29 - HA3 GLY 30 far 0 95 0 - 5.7-5.7 QD1 ILE 11 - HA3 GLY 30 far 0 87 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 8203 from cnoeabs.peaks (4.33, 3.92, 46.79 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.66: HA LYS 31 + HA3 GLY 30 OK 66 91 100 73 4.7-4.7 3.6/8185=73 HA ALA 3 - HA3 GLY 30 far 0 99 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 8204 from cnoeabs.peaks (4.25, 3.92, 46.79 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.98: HA VAL 29 + HA3 GLY 30 OK 98 99 100 99 4.3-4.3 9066/1.8=81, 810/8202=80...(4) HA ILE 28 - HA3 GLY 30 far 0 100 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 8205 from cnoeabs.peaks (4.26, 3.61, 46.79 ppm; 4.75 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 29 + HA2 GLY 30 OK 89 90 100 100 4.5-4.5 9066=86, 3.2/8199=76...(5) HA ILE 28 - HA2 GLY 30 far 0 100 0 - 7.9-7.9 Violated in 0 structures by 0.00 A. Peak 8211 from cnoeabs.peaks (1.01, 3.83, 44.47 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 33 + HA3 GLY 32 OK 97 99 100 98 3.8-4.0 8222/1.8=78...(5) HG12 ILE 11 - HA3 GLY 32 far 0 59 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 8213 from cnoeabs.peaks (0.76, 3.95, 71.45 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.98: QD1 ILE 11 + HB THR 33 OK 98 100 100 98 3.3-3.6 10837=77, ~9106=46...(8) QG2 ILE 28 - HB THR 33 far 0 94 0 - 4.6-4.6 QG2 VAL 29 - HB THR 33 far 0 59 0 - 4.8-4.8 QG1 VAL 29 - HB THR 33 far 0 98 0 - 7.1-7.2 QD2 LEU 36 - HB THR 33 far 0 84 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 8214 from cnoeabs.peaks (0.77, 1.02, 21.57 ppm; 2.66 A): 2 out of 6 assignments used, quality = 0.99: QG2 ILE 28 + QG2 THR 33 OK 95 98 100 97 2.0-2.1 746/8221=37, 765/9104=36...(20) QD1 ILE 11 + QG2 THR 33 OK 87 100 100 87 1.8-1.9 2.1/9106=35, 8213/2.1=30...(10) QG1 VAL 29 - QG2 THR 33 far 0 95 0 - 5.9-5.9 QD2 LEU 36 - QG2 THR 33 far 0 91 0 - 6.8-6.9 QD2 LEU 109 - QG2 THR 33 far 0 96 0 - 8.7-21.0 QG2 VAL 69 - QG2 THR 33 far 0 99 0 - 9.3-9.4 Violated in 0 structures by 0.00 A. Peak 8217 from cnoeabs.peaks (2.33, 3.95, 71.45 ppm; 3.53 A increased from 3.14 A): 1 out of 2 assignments used, quality = 0.97: HB3 ASP 26 + HB THR 33 OK 97 100 100 98 3.5-3.5 8978=71, 8987/2.1=55...(7) HB2 ASP 26 - HB THR 33 far 0 99 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 8218 from cnoeabs.peaks (2.32, 1.02, 21.57 ppm; 3.97 A increased from 3.18 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 26 + QG2 THR 33 OK 99 99 100 100 3.8-3.8 8987=94, 8217/2.1=77...(8) HB2 ASP 26 - QG2 THR 33 far 0 100 0 - 4.2-4.7 Violated in 0 structures by 0.00 A. Peak 8221 from cnoeabs.peaks (4.25, 1.02, 21.57 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 28 + QG2 THR 33 OK 100 100 100 100 2.0-2.1 9056=75, 6367/9060=46...(15) HA VAL 29 - QG2 THR 33 far 0 93 0 - 5.6-5.6 HA VAL 102 - QG2 THR 33 far 0 98 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8222 from cnoeabs.peaks (4.47, 1.02, 21.57 ppm; 4.24 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.93: HA2 GLY 32 + QG2 THR 33 OK 93 93 100 100 4.1-4.2 9097=82, 1.8/8211=75...(5) HA SER 9 - QG2 THR 33 far 0 100 0 - 7.0-7.1 Violated in 1 structures by 0.00 A. Peak 8223 from cnoeabs.peaks (4.25, 5.25, 59.81 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 28 + HA THR 33 OK 100 100 100 100 2.0-2.0 10709=97, 6367/8181=64...(15) HA VAL 29 - HA THR 33 far 0 93 0 - 4.8-4.9 Violated in 0 structures by 0.00 A. Peak 8224 from cnoeabs.peaks (0.73, 5.25, 59.81 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HA THR 33 OK 100 100 100 100 2.9-3.0 8186=89, 6375/8181=67...(8) QD1 ILE 11 - HA THR 33 far 0 65 0 - 4.2-4.4 QG1 VAL 29 - HA THR 33 far 0 90 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 8225 from cnoeabs.peaks (2.32, 5.25, 59.81 ppm; 5.36 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASP 26 + HA THR 33 OK 99 99 100 100 5.0-5.1 8218/941=93, 8217/936=92...(5) HB2 ASP 26 - HA THR 33 far 0 100 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 8226 from cnoeabs.peaks (8.18, 5.25, 59.81 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.93: H VAL 29 + HA THR 33 OK 93 93 100 100 1.9-2.0 8181=93, 6367/8223=55...(13) H PHE 10 - HA THR 33 far 0 100 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 8227 from cnoeabs.peaks (9.18, 1.02, 21.57 ppm; 5.14 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: H GLN 27 + QG2 THR 33 OK 100 100 100 100 5.0-5.1 8228/944=86...(5) H LEU 12 - QG2 THR 33 far 0 88 0 - 7.0-7.2 Violated in 1 structures by 0.00 A. Peak 8229 from cnoeabs.peaks (9.18, 3.74, 64.80 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: H GLN 27 - HB2 SER 34 far 0 100 0 - 5.8-5.8 Violated in 20 structures by 1.29 A. Peak 8230 from cnoeabs.peaks (1.97, 3.74, 64.80 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 31 - HB2 SER 34 far 0 98 0 - 6.6-7.6 HB2 GLN 27 - HB2 SER 34 far 0 99 0 - 6.8-7.0 HB3 GLN 27 - HB2 SER 34 far 0 99 0 - 6.9-7.0 Violated in 20 structures by 1.91 A. Peak 8231 from cnoeabs.peaks (1.82, 3.74, 64.80 ppm; 5.02 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 29 + HB2 SER 34 OK 100 100 100 100 4.7-4.8 2.1/8232=100, 9063=96...(9) Violated in 0 structures by 0.00 A. Peak 8232 from cnoeabs.peaks (0.73, 3.74, 64.80 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 29 + HB2 SER 34 OK 99 100 100 99 2.8-2.8 8187=77, 10350/1.8=67...(12) QG1 VAL 29 - HB2 SER 34 far 0 91 0 - 4.8-4.8 QD1 ILE 11 - HB2 SER 34 far 0 68 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 8235 from cnoeabs.peaks (1.95, 3.65, 64.80 ppm; 4.16 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 27 - HB3 SER 34 far 0 93 0 - 5.1-5.3 HB3 GLN 27 - HB3 SER 34 far 0 90 0 - 5.3-5.5 HB2 LYS 31 - HB3 SER 34 far 0 88 0 - 6.9-8.0 Violated in 20 structures by 0.48 A. Peak 8237 from cnoeabs.peaks (7.26, 0.79, 25.52 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 10 + QD2 LEU 36 OK 99 100 100 99 1.9-2.1 2.2/8238=58, 8733=36...(20) HH2 TRP 60 - QD2 LEU 36 far 0 100 0 - 3.8-4.0 HZ3 TRP 60 - QD2 LEU 36 far 0 65 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 8238 from cnoeabs.peaks (7.04, 0.79, 25.52 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 10 + QD2 LEU 36 OK 99 100 100 99 1.9-2.1 2.2/8237=70...(17) H LYS 58 - QD2 LEU 36 far 0 81 0 - 6.1-6.4 QE PHE 40 - QD2 LEU 36 far 0 82 0 - 6.8-7.2 HD21 ASN 68 - QD2 LEU 36 far 0 96 0 - 8.5-9.1 HE22 GLN 72 - QD2 LEU 36 far 0 90 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 8239 from cnoeabs.peaks (7.45, 1.15, 24.55 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.97: HZ2 TRP 60 + QD1 LEU 36 OK 97 99 100 98 2.0-2.3 9606=56, 9146/2.1=37...(15) H VAL 25 - QD1 LEU 36 far 0 100 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 8240 from cnoeabs.peaks (7.25, 1.15, 24.55 ppm; 3.20 A increased from 2.85 A): 2 out of 3 assignments used, quality = 1.00: HH2 TRP 60 + QD1 LEU 36 OK 98 100 100 99 2.8-3.2 2.5/8239=62, 9587=39...(16) QE PHE 10 + QD1 LEU 36 OK 98 100 100 98 2.9-3.2 8237/2.1=64, 2.2/8241=38...(15) HZ3 TRP 60 - QD1 LEU 36 far 0 70 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 8241 from cnoeabs.peaks (7.02, 1.15, 24.55 ppm; 4.33 A increased from 3.46 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 10 + QD1 LEU 36 OK 93 93 100 100 4.0-4.2 8238/2.1=84, ~8237=61...(15) H LYS 58 - QD1 LEU 36 far 0 98 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 8242 from cnoeabs.peaks (3.01, 1.15, 24.55 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 58 + QD1 LEU 36 OK 100 100 100 100 2.4-3.0 9556=91, 1840/2.1=63...(18) Violated in 0 structures by 0.00 A. Peak 8243 from cnoeabs.peaks (2.88, 1.15, 24.55 ppm; 3.92 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.98: HE2 LYS 58 + QD1 LEU 36 OK 98 98 100 100 2.3-3.9 1.8/8242=87...(19) HD3 ARG 66 - QD1 LEU 36 far 0 79 0 - 8.7-10.6 Violated in 1 structures by 0.00 A. Peak 8244 from cnoeabs.peaks (0.98, 1.46, 44.48 ppm; 3.93 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 25 + HB2 LEU 36 OK 99 99 100 99 3.4-3.9 8247/3.1=77, 8945=70...(9) QG2 THR 37 - HB2 LEU 36 far 0 98 0 - 4.1-4.3 QG2 THR 33 - HB2 LEU 36 far 0 71 0 - 6.9-7.0 HG13 ILE 28 - HB2 LEU 36 far 0 77 0 - 7.6-7.7 Violated in 2 structures by 0.00 A. Peak 8245 from cnoeabs.peaks (0.97, 1.75, 44.48 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + HB3 LEU 36 OK 98 100 100 98 2.4-3.1 8247/1052=69...(10) QG2 THR 37 + HB3 LEU 36 OK 84 87 100 96 2.7-3.0 8262/3.0=50...(7) HG13 ILE 28 - HB3 LEU 36 far 0 93 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 8246 from cnoeabs.peaks (0.99, 1.57, 27.00 ppm; 3.68 A): 1 out of 9 assignments used, quality = 1.00: QG2 THR 37 + HG LEU 36 OK 100 100 100 100 2.3-2.6 8262=100, 8260/2.1=61...(11) QG1 VAL 25 - HG LEU 36 far 9 94 10 - 3.7-4.1 QG1 VAL 25 - HG LEU 12 far 0 41 0 - 5.4-5.8 HB2 LEU 15 - HG LEU 109 far 0 32 0 - 6.7-18.9 QG2 THR 37 - HG LEU 12 far 0 48 0 - 7.8-8.3 HB2 LEU 15 - HG LEU 12 far 0 25 0 - 8.8-9.0 QG2 THR 33 - HG LEU 109 far 0 45 0 - 9.2-24.4 QG2 THR 33 - HG LEU 36 far 0 87 0 - 9.4-9.5 QG2 THR 74 - HG LEU 12 far 0 30 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8247 from cnoeabs.peaks (0.98, 0.79, 25.52 ppm; 2.70 A): 1 out of 5 assignments used, quality = 0.92: QG1 VAL 25 + QD2 LEU 36 OK 92 100 100 92 1.9-2.2 8947/8248=30...(15) QG2 THR 37 - QD2 LEU 36 far 5 93 5 - 2.7-3.1 QG2 THR 33 - QD2 LEU 36 far 0 59 0 - 6.8-6.9 HG13 ILE 28 - QD2 LEU 36 far 0 87 0 - 6.9-7.1 HG3 LYS 52 - QD2 LEU 36 far 0 61 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8248 from cnoeabs.peaks (0.32, 0.79, 25.52 ppm; 2.88 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 55 + QD2 LEU 36 OK 96 99 100 96 1.9-2.2 1698=44, 9508/2.1=41...(13) QG2 ILE 61 - QD2 LEU 36 far 0 96 0 - 4.7-4.8 HB2 LYS 58 - QD2 LEU 36 far 0 81 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 8249 from cnoeabs.peaks (0.09, 0.79, 25.52 ppm; 3.32 A increased from 2.96 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 61 + QD2 LEU 36 OK 98 98 100 100 3.0-3.2 8374=98, 8251/2.1=73...(17) Violated in 0 structures by 0.00 A. Peak 8250 from cnoeabs.peaks (0.33, 1.15, 24.55 ppm; 3.70 A increased from 3.29 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QD1 LEU 36 OK 100 100 100 100 3.4-3.7 9508=96, 8248/2.1=86...(12) HB2 LYS 58 - QD1 LEU 36 far 0 92 0 - 4.5-4.7 QG2 ILE 61 - QD1 LEU 36 far 0 100 0 - 5.7-5.8 Violated in 3 structures by 0.00 A. Peak 8251 from cnoeabs.peaks (0.09, 1.15, 24.55 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 61 + QD1 LEU 36 OK 99 99 100 99 2.8-3.0 8376=68, 8374/2.1=58...(18) Violated in 3 structures by 0.00 A. Peak 8253 from cnoeabs.peaks (1.97, 1.15, 24.55 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 27 + QD1 LEU 36 OK 98 99 100 99 2.0-2.2 3.0/8254=35, 3.0/9164=35...(21) HB2 GLN 27 + QD1 LEU 36 OK 39 100 40 99 3.2-3.4 3.0/8254=35, 3.0/9164=35...(22) HB2 GLU 54 - QD1 LEU 36 far 0 99 0 - 5.4-5.9 HB VAL 69 - QD1 LEU 36 far 0 100 0 - 8.3-8.6 HB VAL 6 - QD1 LEU 36 far 0 84 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 8254 from cnoeabs.peaks (2.04, 1.15, 24.55 ppm; 4.14 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.73: HG2 GLN 27 + QD1 LEU 36 OK 73 73 100 100 3.9-4.1 1.8/9164=75, 3.0/8253=56...(19) HG2 PRO 35 - QD1 LEU 36 far 0 88 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 8255 from cnoeabs.peaks (1.97, 1.46, 44.48 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLN 27 + HB2 LEU 36 OK 100 100 100 100 4.0-4.1 4.0/8997=49, ~9168=47...(18) HB3 GLN 27 + HB2 LEU 36 OK 100 100 100 100 2.3-2.4 9168/1.8=61...(19) HB2 GLU 54 - HB2 LEU 36 far 0 96 0 - 7.4-7.7 HB VAL 69 - HB2 LEU 36 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8257 from cnoeabs.peaks (0.82, 1.00, 19.20 ppm; 2.79 A): 1 out of 11 assignments used, quality = 0.60: QD1 LEU 51 + QG2 THR 37 OK 60 68 100 89 2.4-2.7 8071/8258=31...(13) QD2 LEU 36 - QG2 THR 37 poor 18 73 25 - 2.7-3.1 QG2 VAL 25 - QG2 THR 37 far 0 85 0 - 3.0-3.7 QD1 LEU 12 - QG2 THR 37 far 0 87 0 - 5.5-6.0 HG2 LYS 52 - QG2 THR 37 far 0 79 0 - 7.6-8.5 QG2 ILE 23 - QG2 THR 37 far 0 93 0 - 7.7-8.0 QG2 ILE 11 - QG2 THR 37 far 0 79 0 - 8.1-8.4 QD1 ILE 67 - QG2 THR 37 far 0 91 0 - 9.6-10.0 QG2 VAL 102 - QG2 THR 37 far 0 95 0 - 9.8-10.2 QG2 VAL 6 - QG2 THR 37 far 0 96 0 - 9.8-12.2 QG1 VAL 6 - QG2 THR 37 far 0 91 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 8258 from cnoeabs.peaks (0.33, 1.00, 19.20 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 55 + QG2 THR 37 OK 96 100 100 96 2.3-2.9 8071/8257=42...(13) QG2 ILE 61 - QG2 THR 37 far 0 100 0 - 6.5-6.7 HB2 LYS 58 - QG2 THR 37 far 0 93 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 8259 from cnoeabs.peaks (0.45, 1.00, 19.20 ppm; 4.34 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 55 + QG2 THR 37 OK 93 93 100 100 4.0-4.4 2.1/8258=96...(7) QD2 LEU 51 - QG2 THR 37 far 0 82 0 - 4.5-4.8 QD1 LEU 70 - QG2 THR 37 far 0 81 0 - 6.9-7.1 HB2 LYS 52 - QG2 THR 37 far 0 88 0 - 7.9-8.5 Violated in 3 structures by 0.01 A. Peak 8260 from cnoeabs.peaks (1.14, 1.00, 19.20 ppm; 3.99 A increased from 3.19 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 36 + QG2 THR 37 OK 99 99 100 100 3.7-3.9 2.1/8262=84...(11) HG LEU 51 - QG2 THR 37 far 0 79 0 - 4.7-5.1 HB2 LEU 51 - QG2 THR 37 far 0 65 0 - 4.8-5.2 HG3 LYS 13 - QG2 THR 37 far 0 99 0 - 7.6-8.3 HG2 LYS 13 - QG2 THR 37 far 0 99 0 - 8.5-9.2 HD3 LYS 52 - QG2 THR 37 far 0 94 0 - 9.1-10.2 HG3 ARG 66 - QG2 THR 37 far 0 99 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8261 from cnoeabs.peaks (1.46, 1.00, 19.20 ppm; 4.28 A increased from 3.61 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 36 + QG2 THR 37 OK 99 100 100 99 4.1-4.3 3.0/8262=78...(6) QB ALA 57 - QG2 THR 37 far 0 92 0 - 5.6-5.8 HB3 LEU 51 - QG2 THR 37 far 0 88 0 - 5.6-6.0 HG3 LYS 58 - QG2 THR 37 far 0 100 0 - 6.1-6.5 HG LEU 70 - QG2 THR 37 far 0 70 0 - 7.0-7.3 QB ALA 47 - QG2 THR 37 far 0 70 0 - 7.3-7.7 HG13 ILE 11 - QG2 THR 37 far 0 59 0 - 8.3-8.6 QB ALA 45 - QG2 THR 37 far 0 100 0 - 9.0-9.4 HD3 LYS 13 - QG2 THR 37 far 0 95 0 - 9.4-10.4 HD2 LYS 13 - QG2 THR 37 far 0 95 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8262 from cnoeabs.peaks (1.57, 1.00, 19.20 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 36 + QG2 THR 37 OK 98 100 100 99 2.3-2.6 8246=75, 2.1/8260=50...(10) HB2 LEU 55 - QG2 THR 37 far 0 73 0 - 5.3-5.7 HB3 LYS 58 - QG2 THR 37 far 0 93 0 - 6.4-6.6 HB2 ARG 66 - QG2 THR 37 far 0 95 0 - 7.0-7.4 HB3 LYS 13 - QG2 THR 37 far 0 81 0 - 8.8-9.5 HB2 LEU 70 - QG2 THR 37 far 0 70 0 - 9.3-9.6 QB ALA 62 - QG2 THR 37 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 8263 from cnoeabs.peaks (1.72, 1.00, 19.20 ppm; 2.96 A): 2 out of 6 assignments used, quality = 0.95: HB VAL 25 + QG2 THR 37 OK 82 99 100 83 2.0-2.6 669=38, 8150/8258=27...(9) HB3 LEU 36 + QG2 THR 37 OK 69 79 100 87 2.7-3.0 3.0/8262=41, 1.8/8261=33...(7) HG LEU 55 - QG2 THR 37 far 0 84 0 - 3.4-3.9 HB3 PRO 35 - QG2 THR 37 far 0 59 0 - 6.3-6.5 HG12 ILE 23 - QG2 THR 37 far 0 100 0 - 6.3-7.0 HB3 ARG 66 - QG2 THR 37 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 8264 from cnoeabs.peaks (2.34, 1.00, 19.20 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 54 + QG2 THR 37 OK 100 100 100 100 2.0-2.9 8345=100, 1.8/9188=57...(12) HB2 ASP 26 - QG2 THR 37 far 0 91 0 - 6.8-7.2 HB3 ASP 26 - QG2 THR 37 far 0 96 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 8265 from cnoeabs.peaks (7.07, 1.00, 19.20 ppm; 3.87 A increased from 3.26 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 40 + QG2 THR 37 OK 100 100 100 100 3.3-3.9 10400=85, 10395/2.1=59...(17) HZ PHE 40 + QG2 THR 37 OK 61 95 65 99 3.6-4.3 2.2/10400=64...(13) QD PHE 10 - QG2 THR 37 far 0 77 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 8266 from cnoeabs.peaks (7.45, 1.00, 19.20 ppm; 4.13 A increased from 3.67 A): 1 out of 2 assignments used, quality = 0.98: H VAL 25 + QG2 THR 37 OK 98 100 100 98 3.6-3.9 8267/6456=60...(7) HZ2 TRP 60 - QG2 THR 37 far 0 96 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 8271 from cnoeabs.peaks (7.07, 3.49, 63.43 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.89: QE PHE 40 + HB2 SER 38 OK 85 99 100 86 2.7-3.9 8272/1.8=38...(7) HZ PHE 40 + HB2 SER 38 OK 27 96 35 81 3.6-4.5 ~8272=27, 10760/9181=25...(9) Violated in 0 structures by 0.00 A. Peak 8272 from cnoeabs.peaks (7.07, 3.70, 63.43 ppm; 4.76 A increased from 4.23 A): 2 out of 2 assignments used, quality = 0.96: QE PHE 40 + HB3 SER 38 OK 94 100 100 94 4.2-4.8 8271/1.8=71...(6) HZ PHE 40 + HB3 SER 38 OK 41 88 50 93 4.6-5.1 ~8271=50, 8269/1090=30...(10) Violated in 0 structures by 0.00 A. Peak 8273 from cnoeabs.peaks (4.86, 3.49, 63.43 ppm; 3.92 A): 0 out of 1 assignment used, quality = 0.00: HA THR 37 - HB2 SER 38 far 0 92 0 - 4.9-5.3 Violated in 20 structures by 1.17 A. Peak 8274 from cnoeabs.peaks (4.87, 3.70, 63.43 ppm; 4.33 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.84: HA THR 37 + HB3 SER 38 OK 84 96 100 87 4.1-4.3 6460/1090=71, ~9181=37...(4) Violated in 1 structures by 0.00 A. Peak 8284 from cnoeabs.peaks (0.33, 2.66, 41.01 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.88: QG2 ILE 61 + HB3 ASP 65 OK 88 88 100 100 2.8-3.2 8373=97, 8372/1.8=81...(11) QD2 LEU 55 - HB3 ASP 65 far 0 89 0 - 5.8-6.6 QG1 VAL 21 - HB2 PHE 40 far 0 88 0 - 6.9-7.1 QG1 VAL 21 - HB2 ASP 82 far 0 72 0 - 8.6-9.2 HB2 LYS 58 - HB3 ASP 65 far 0 78 0 - 8.6-8.9 QG2 VAL 76 - HB2 ASP 82 far 0 48 0 - 8.8-9.9 QD2 LEU 55 - HB2 PHE 40 far 0 100 0 - 9.2-9.8 QG2 VAL 76 - HB2 PHE 40 far 0 61 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8290 from cnoeabs.peaks (6.90, 1.57, 26.05 ppm; 6.00 A increased from 5.39 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 41 + HG2 ARG 44 OK 99 100 100 99 4.1-6.0 ~10902=67, ~10899=65...(8) QD PHE 41 + HG3 ARG 44 OK 99 100 100 99 4.4-6.0 ~10902=67, ~10899=65...(8) HH2 TRP 80 - HG2 ARG 44 far 0 90 0 - 6.7-9.5 HH2 TRP 80 - HG3 ARG 44 far 0 89 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 8293 from cnoeabs.peaks (1.63, 1.47, 21.93 ppm; 3.94 A increased from 3.51 A): 1 out of 3 assignments used, quality = 0.84: HB2 ARG 44 + QB ALA 45 OK 84 99 95 88 3.3-4.2 6542/2.9=64, 9272/2.1=29...(9) HB2 GLN 50 - QB ALA 45 far 0 100 0 - 5.3-5.6 HB3 PRO 43 - QB ALA 45 far 0 98 0 - 7.3-7.3 Violated in 3 structures by 0.02 A. Peak 8295 from cnoeabs.peaks (4.23, 1.47, 21.93 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.89: HA ALA 47 + QB ALA 45 OK 89 100 100 89 4.2-4.5 2.9/8301=63...(5) HA ALA 24 - QB ALA 45 far 0 92 0 - 9.1-9.4 HA SER 38 - QB ALA 45 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8296 from cnoeabs.peaks (6.37, 1.47, 21.93 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 50 + QB ALA 45 OK 100 100 100 100 1.9-2.5 9393=99, 1.7/9394=71...(5) QE TYR 39 - QB ALA 45 far 0 93 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8297 from cnoeabs.peaks (7.35, 1.47, 21.93 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 50 + QB ALA 45 OK 100 100 100 100 2.0-3.3 9394=99, 1.7/9393=82...(6) HZ3 TRP 42 - QB ALA 45 far 0 98 0 - 8.4-8.4 H ASN 20 - QB ALA 45 far 0 63 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 8298 from cnoeabs.peaks (5.13, 1.47, 21.93 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 46 + QB ALA 45 OK 100 100 100 100 4.4-4.5 3.0/6554=91, 5.0=80...(7) HA ASN 20 - QB ALA 45 far 0 87 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 8299 from cnoeabs.peaks (2.40, 1.47, 21.93 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.99: HG2 GLN 50 + QB ALA 45 OK 97 97 100 100 3.9-4.3 9391=97, 3.5/9393=77...(6) HB2 PHE 41 + QB ALA 45 OK 72 91 100 79 3.2-4.5 4.0/9261=55...(3) Violated in 0 structures by 0.00 A. Peak 8300 from cnoeabs.peaks (3.16, 1.47, 21.93 ppm; 4.86 A increased from 4.32 A): 2 out of 3 assignments used, quality = 0.99: HB3 TRP 42 + QB ALA 45 OK 89 99 100 90 4.6-4.8 ~8294=42, ~9240=34...(9) HB2 TRP 42 + QB ALA 45 OK 88 99 100 89 4.7-4.8 ~8294=42, ~9240=34...(8) HB3 ASP 46 - QB ALA 45 far 0 99 0 - 5.6-5.6 Violated in 0 structures by 0.00 A. Peak 8301 from cnoeabs.peaks (7.85, 1.47, 21.93 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: H ALA 47 + QB ALA 45 OK 100 100 100 100 4.3-4.6 4.6/6554=70, 2.9/8295=69...(9) HE22 GLN 49 - QB ALA 45 far 0 91 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8303 from cnoeabs.peaks (0.75, 1.43, 20.20 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 23 + QB ALA 47 OK 100 100 100 100 1.8-2.0 2.1/8305=60...(15) QG2 VAL 69 - QB ALA 47 far 0 84 0 - 8.1-8.4 QD2 LEU 109 - QB ALA 47 far 0 100 0 - 9.2-20.7 QD2 LEU 36 - QB ALA 47 far 0 63 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8304 from cnoeabs.peaks (0.58, 1.43, 20.20 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 77 + QB ALA 47 OK 100 100 100 100 1.9-2.3 10789=95, 8546/8303=53...(11) HB2 PRO 43 - QB ALA 47 far 0 100 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 8305 from cnoeabs.peaks (1.24, 1.43, 20.20 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.98: HG13 ILE 23 + QB ALA 47 OK 98 99 100 99 1.9-2.1 2.1/8303=71, 1.8/8143=63...(13) HD2 LYS 52 - QB ALA 47 far 0 100 0 - 7.8-9.1 HB3 LEU 15 - QB ALA 47 far 0 98 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 8306 from cnoeabs.peaks (1.05, 1.43, 20.20 ppm; 4.55 A increased from 4.04 A): 1 out of 1 assignment used, quality = 0.92: HB3 GLN 50 + QB ALA 47 OK 92 94 100 98 4.1-4.3 1411/2.1=57, ~1401=54...(8) Violated in 0 structures by 0.00 A. Peak 8307 from cnoeabs.peaks (2.67, 1.43, 20.20 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 40 + QB ALA 47 OK 100 100 100 100 2.2-2.5 9216=79, 1.8/8309=78...(17) HB3 GLN 81 - QB ALA 47 far 0 65 0 - 8.0-10.0 HG3 GLN 72 - QB ALA 47 far 0 73 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8308 from cnoeabs.peaks (3.16, 1.43, 20.20 ppm; 3.33 A): 2 out of 4 assignments used, quality = 0.97: HB3 TRP 42 + QB ALA 47 OK 87 100 100 87 2.3-2.5 8508/10789=30...(12) HB2 TRP 42 + QB ALA 47 OK 77 100 100 77 3.1-3.2 4.2/9282=26, 9238=23...(9) HB3 ASP 46 - QB ALA 47 far 0 100 0 - 5.2-5.3 HA LYS 52 - QB ALA 47 far 0 98 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 8309 from cnoeabs.peaks (3.39, 1.43, 20.20 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 40 + QB ALA 47 OK 100 100 100 100 2.9-3.3 1.8/8307=68, 9214=63...(15) HB3 TRP 48 - QB ALA 47 far 0 100 0 - 3.8-4.7 HA ILE 77 - QB ALA 47 far 0 100 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 8310 from cnoeabs.peaks (3.39, 4.23, 54.83 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 40 + HA ALA 47 OK 100 100 100 100 2.2-2.4 9223=100, 8309/2.1=96...(11) HB3 TRP 48 - HA ALA 47 far 0 100 0 - 5.8-6.0 HA ILE 77 - HA ALA 47 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8312 from cnoeabs.peaks (5.12, 1.43, 20.20 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 46 + QB ALA 47 OK 97 98 100 100 4.0-4.0 9274=98, 6561/2.9=80...(5) HA ASN 20 - QB ALA 47 far 0 99 0 - 8.0-8.2 HA VAL 25 - QB ALA 47 far 0 99 0 - 8.9-9.1 HA LYS 13 - QB ALA 47 far 0 65 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 8313 from cnoeabs.peaks (5.61, 1.43, 20.20 ppm; 4.25 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 22 + QB ALA 47 OK 91 99 100 92 4.0-4.2 3.6/9284=49...(6) HA TRP 42 - QB ALA 47 far 0 100 0 - 4.5-4.6 Violated in 0 structures by 0.00 A. Peak 8314 from cnoeabs.peaks (9.31, 1.43, 20.20 ppm; 4.93 A increased from 3.94 A): 2 out of 2 assignments used, quality = 0.99: H TRP 42 + QB ALA 47 OK 98 100 100 98 4.6-4.8 8886/8313=57...(9) H PHE 41 + QB ALA 47 OK 75 100 75 99 4.8-5.1 6496/8309=71...(7) Violated in 0 structures by 0.00 A. Peak 8316 from cnoeabs.peaks (7.27, 3.46, 57.68 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.95: HE3 TRP 48 + HA GLN 49 OK 95 100 100 95 3.3-3.5 9296=51, 9352/3.0=47...(8) HE3 TRP 48 - HA LEU 51 far 0 71 0 - 8.6-8.9 QE PHE 10 - HA LEU 51 far 0 64 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8317 from cnoeabs.peaks (8.38, 3.46, 57.68 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.99: H ASP 53 + HA GLN 49 OK 98 99 100 99 3.8-4.5 6656=62, 6663/1356=49...(11) H ASP 53 + HA LEU 51 OK 41 69 60 99 4.3-4.8 6660/3.6=72...(7) H TRP 48 - HA GLN 49 far 0 59 0 - 5.5-5.5 H TRP 48 - HA LEU 51 far 0 36 0 - 7.0-7.2 H ALA 73 - HA LEU 51 far 0 71 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8324 from cnoeabs.peaks (1.75, 0.48, 25.53 ppm; 4.19 A increased from 3.35 A): 2 out of 5 assignments used, quality = 0.97: HB ILE 23 + QD2 LEU 51 OK 83 84 100 99 3.6-4.1 3.2/9401=84, 3.0/8932=44...(11) HG12 ILE 23 + QD2 LEU 51 OK 81 81 100 100 3.7-4.1 2.1/9401=99, 8932=55...(12) HG LEU 55 - QD2 LEU 51 far 0 100 0 - 4.3-4.8 HB3 LEU 36 - QD2 LEU 51 far 0 100 0 - 7.0-7.4 HB3 ARG 66 - QD2 LEU 51 far 0 70 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 8325 from cnoeabs.peaks (7.08, 3.47, 57.31 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.95: QE PHE 40 + HA LEU 51 OK 95 96 100 100 2.4-3.1 8157/1483=60...(21) HZ PHE 40 - HA LEU 51 far 0 99 0 - 4.1-4.6 HH2 TRP 48 - HA GLN 49 far 0 71 0 - 6.2-6.4 QE PHE 40 - HA GLN 49 far 0 65 0 - 7.7-8.1 HZ PHE 40 - HA GLN 49 far 0 70 0 - 9.0-9.6 QD PHE 10 - HA LEU 51 far 0 59 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8326 from cnoeabs.peaks (7.09, 0.48, 25.53 ppm; 4.65 A increased from 3.92 A): 2 out of 5 assignments used, quality = 0.95: QE PHE 40 + QD2 LEU 51 OK 79 79 100 100 4.6-4.7 8157/2.1=96...(18) QD PHE 40 + QD2 LEU 51 OK 75 75 100 100 4.4-4.6 10759=79, ~8157=68...(24) HZ PHE 40 - QD2 LEU 51 far 0 100 0 - 6.6-6.8 HE22 GLN 72 - QD2 LEU 51 far 0 70 0 - 7.3-7.4 HH2 TRP 48 - QD2 LEU 51 far 0 94 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 8330 from cnoeabs.peaks (-0.14, 3.15, 60.30 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HA LYS 52 OK 100 100 100 100 2.3-3.1 8464=100, 2.1/9412=62...(20) Violated in 0 structures by 0.00 A. Peak 8332 from cnoeabs.peaks (-0.14, 0.47, 31.50 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB2 LYS 52 OK 100 100 100 100 3.4-4.2 8464/3.0=87...(22) Violated in 0 structures by 0.00 A. Peak 8333 from cnoeabs.peaks (0.40, 1.16, 30.05 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 70 + HD3 LYS 52 OK 90 90 100 100 3.3-4.0 9419/3.0=53...(21) QD1 LEU 55 - HD3 LYS 52 far 0 75 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 8335 from cnoeabs.peaks (7.06, 1.96, 29.33 ppm; 3.64 A): 1 out of 12 assignments used, quality = 0.66: HE22 GLN 72 + HB2 GLN 72 OK 66 66 100 100 3.2-3.3 7018/1.8=84, 7019/3.0=63...(11) HE22 GLN 72 - HB3 GLU 101 far 0 99 0 - 4.1-4.3 QE PHE 40 - HB2 GLU 54 far 0 99 0 - 4.3-5.1 HZ PHE 40 - HB2 GLU 54 far 0 71 0 - 4.6-4.9 QE PHE 99 - HB2 GLN 72 far 0 65 0 - 5.7-6.5 HD21 ASN 68 - HB2 GLN 72 far 0 67 0 - 5.7-6.2 HD21 ASN 68 - HB3 GLU 101 far 0 99 0 - 5.8-6.5 QE PHE 99 - HB3 GLU 101 far 0 98 0 - 6.5-7.6 QE PHE 99 - HB2 GLU 94 far 0 81 0 - 6.7-8.3 QE PHE 99 - HG13 ILE 90 far 0 99 0 - 7.3-8.5 QD PHE 10 - HB2 GLU 54 far 0 97 0 - 7.9-8.6 QD PHE 10 - HB3 GLU 63 far 0 92 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8336 from cnoeabs.peaks (7.09, 2.14, 29.33 ppm; 4.13 A increased from 3.67 A): 2 out of 5 assignments used, quality = 0.93: QE PHE 40 + HB3 GLU 54 OK 87 87 100 100 3.7-4.1 8157/10683=60...(14) HZ PHE 40 + HB3 GLU 54 OK 45 100 45 100 3.9-4.5 8337/1637=73...(17) QD PHE 40 - HB3 GLU 54 far 0 65 0 - 5.7-6.2 H LYS 98 - HB3 GLU 94 far 0 88 0 - 5.8-6.5 H LYS 98 - HG12 ILE 90 far 0 92 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 8337 from cnoeabs.peaks (7.08, 2.26, 35.99 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.96: HZ PHE 40 + HG3 GLU 54 OK 96 98 100 98 2.8-3.4 8338/1.8=55, ~9946=37...(15) QE PHE 40 - HG3 GLU 54 far 10 99 10 - 3.6-4.2 Violated in 0 structures by 0.00 A. Peak 8338 from cnoeabs.peaks (7.08, 2.35, 35.99 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.98: HZ PHE 40 + HG2 GLU 54 OK 97 99 100 98 2.2-2.7 8337/1.8=66, 10764=33...(17) QE PHE 40 + HG2 GLU 54 OK 38 96 40 98 2.4-3.7 ~8337=37, 10400/8345=36...(14) QE PHE 99 - HG2 GLU 75 far 0 51 0 - 4.3-4.9 HE22 GLN 72 - HG2 GLU 75 far 0 68 0 - 8.3-8.5 QD PHE 10 - HG2 GLU 54 far 0 61 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 8339 from cnoeabs.peaks (0.97, 4.04, 58.78 ppm; 4.79 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.82: QG2 THR 37 + HA GLU 54 OK 82 82 100 99 4.1-4.5 9949/3.9=71...(5) HG3 LYS 52 - HA GLU 54 far 0 77 0 - 7.3-9.2 QG1 VAL 25 - HA GLU 54 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 8340 from cnoeabs.peaks (0.99, 1.96, 29.33 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 37 + HB2 GLU 54 OK 100 100 100 100 2.0-2.3 9192=100, 9189/1.8=83...(13) QG1 VAL 25 - HB2 GLU 54 far 0 92 0 - 5.3-6.4 HB3 GLN 50 - HB2 GLU 54 far 0 68 0 - 7.3-8.2 QG2 THR 74 - HB2 GLN 72 far 0 40 0 - 7.8-7.9 QG1 VAL 25 - HB2 GLN 72 far 0 56 0 - 8.1-8.4 QG1 VAL 25 - HB3 GLU 101 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8343 from cnoeabs.peaks (1.01, 2.26, 35.99 ppm; 4.09 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 37 + HG3 GLU 54 OK 99 99 100 100 3.5-4.0 9188=94, 8345/1.8=91...(11) HB3 GLN 50 - HG3 GLU 54 far 0 87 0 - 5.4-6.1 QG1 VAL 25 - HG3 GLU 54 far 0 75 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 8344 from cnoeabs.peaks (0.84, 2.26, 35.99 ppm; 4.10 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 51 - HG3 GLU 54 far 0 93 0 - 4.4-5.2 QG2 VAL 25 - HG3 GLU 54 far 0 99 0 - 6.5-7.5 QD1 LEU 12 - HG3 GLU 54 far 0 99 0 - 8.8-9.7 QG2 ILE 23 - HG3 GLU 54 far 0 68 0 - 9.9-10.6 Violated in 20 structures by 0.66 A. Peak 8345 from cnoeabs.peaks (0.99, 2.35, 35.99 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 37 + HG2 GLU 54 OK 100 100 100 100 2.0-2.9 8264=82, 9188/1.8=49...(12) QG2 THR 74 - HG2 GLU 75 far 0 50 0 - 3.8-4.3 HB3 GLN 50 - HG2 GLU 54 far 0 68 0 - 5.5-6.8 QG1 VAL 25 - HG2 GLU 54 far 0 92 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8346 from cnoeabs.peaks (0.83, 2.35, 35.99 ppm; 4.72 A increased from 4.20 A): 1 out of 9 assignments used, quality = 0.85: QD1 LEU 51 + HG2 GLU 54 OK 85 85 100 100 3.6-4.7 8257/8345=89...(8) QG2 VAL 25 - HG2 GLU 54 far 0 96 0 - 5.2-6.7 QG2 VAL 102 - HG2 GLU 75 far 0 78 0 - 6.6-6.9 HD2 LYS 98 - HG2 GLU 75 far 0 47 0 - 6.9-9.6 QD1 LEU 12 - HG2 GLU 54 far 0 97 0 - 7.7-9.0 HG2 LYS 52 - HG2 GLU 54 far 0 59 0 - 8.2-9.2 QD1 LEU 12 - HG2 GLU 75 far 0 74 0 - 8.4-8.8 QG2 ILE 23 - HG2 GLU 54 far 0 79 0 - 8.9-10.1 QG2 ILE 23 - HG2 GLU 75 far 0 56 0 - 9.0-9.3 Violated in 2 structures by 0.00 A. Peak 8347 from cnoeabs.peaks (2.86, 2.26, 35.99 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HE2 LYS 58 - HG3 GLU 54 far 0 100 0 - 6.0-7.8 Violated in 20 structures by 2.31 A. Peak 8348 from cnoeabs.peaks (0.88, 0.43, 25.67 ppm; 3.00 A): 1 out of 15 assignments used, quality = 0.84: QD1 LEU 51 + QD1 LEU 55 OK 84 91 100 92 2.3-2.8 2.1/8349=57, 8071/2.1=43...(9) QG2 VAL 25 - QD1 LEU 55 far 11 75 15 - 3.0-3.5 QG1 VAL 69 - QD1 LEU 55 far 0 97 0 - 3.3-3.6 QG2 ILE 67 - QD1 LEU 70 far 0 70 0 - 4.0-4.4 QD1 LEU 51 - QD1 LEU 70 far 0 72 0 - 4.6-5.0 QD1 LEU 12 - QD1 LEU 55 far 0 73 0 - 4.7-5.1 QG1 VAL 69 - QD1 LEU 70 far 0 79 0 - 5.7-5.9 QG2 VAL 25 - QD1 LEU 70 far 0 57 0 - 5.7-6.1 QD1 LEU 12 - QD1 LEU 70 far 0 56 0 - 6.1-6.4 QG2 ILE 67 - QD1 LEU 55 far 0 90 0 - 6.2-6.6 QG1 VAL 6 - QD1 LEU 55 far 0 68 0 - 7.8-11.6 QG2 ILE 11 - QD1 LEU 55 far 0 82 0 - 7.9-8.2 QG2 VAL 102 - QD1 LEU 55 far 0 59 0 - 8.5-8.9 QG2 VAL 102 - QD1 LEU 70 far 0 44 0 - 9.2-9.5 QG2 VAL 103 - QD1 LEU 55 far 0 95 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8349 from cnoeabs.peaks (1.12, 0.43, 25.67 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.98: HG LEU 51 + QD1 LEU 55 OK 98 100 100 98 2.6-3.2 2.1/8348=67, 10429=46...(13) HG LEU 51 - QD1 LEU 70 far 0 84 0 - 3.7-4.1 HG3 ARG 66 - QD1 LEU 70 far 0 78 0 - 3.9-4.3 HG3 ARG 66 - QD1 LEU 55 far 0 96 0 - 4.4-4.8 HB2 LEU 51 - QD1 LEU 55 far 0 98 0 - 5.1-5.6 QD1 LEU 36 - QD1 LEU 55 far 0 71 0 - 5.3-5.7 HB2 LEU 51 - QD1 LEU 70 far 0 80 0 - 5.8-6.2 QG2 THR 8 - QD1 LEU 55 far 0 71 0 - 7.6-8.0 QD1 LEU 36 - QD1 LEU 70 far 0 54 0 - 8.8-9.1 HG3 LYS 13 - QD1 LEU 55 far 0 73 0 - 9.2-10.4 HG2 LYS 13 - QD1 LEU 55 far 0 73 0 - 9.9-10.5 Violated in 1 structures by 0.00 A. Peak 8350 from cnoeabs.peaks (1.44, 0.43, 25.67 ppm; 3.07 A): 2 out of 10 assignments used, quality = 0.96: HG LEU 70 + QD1 LEU 70 OK 83 83 100 100 2.1-2.1 2.1=100 HG LEU 70 + QD1 LEU 55 OK 74 99 100 74 2.7-3.1 11285/8450=55, 2228=30 HB2 LEU 36 - QD1 LEU 55 far 0 88 0 - 6.5-7.0 QB ALA 57 - QD1 LEU 55 far 0 100 0 - 6.7-6.8 HG3 LYS 58 - QD1 LEU 55 far 0 75 0 - 7.3-7.7 QB ALA 47 - QD1 LEU 70 far 0 83 0 - 7.6-8.1 QB ALA 57 - QD1 LEU 70 far 0 84 0 - 7.7-8.4 QB ALA 47 - QD1 LEU 55 far 0 99 0 - 8.0-8.4 HG13 ILE 11 - QD1 LEU 55 far 0 98 0 - 8.4-8.7 HB ILE 77 - QD1 LEU 70 far 0 65 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8351 from cnoeabs.peaks (0.08, 0.33, 21.38 ppm; 3.69 A increased from 3.28 A): 1 out of 2 assignments used, quality = 0.93: QD1 ILE 61 + QD2 LEU 55 OK 93 94 100 99 3.4-3.7 8249/8248=64...(22) QD1 LEU 15 - QG2 VAL 76 far 0 35 0 - 9.2-9.7 Violated in 2 structures by 0.00 A. Peak 8353 from cnoeabs.peaks (7.03, 0.33, 21.38 ppm; 4.35 A): 2 out of 8 assignments used, quality = 0.99: QD PHE 10 + QD2 LEU 55 OK 98 99 100 99 3.5-3.8 8238/8248=79...(8) QE PHE 99 + QG2 VAL 76 OK 55 55 100 100 3.0-3.4 9922/3.2=66...(19) H LYS 58 - QD2 LEU 55 far 0 91 0 - 4.7-5.1 QE PHE 40 - QD2 LEU 55 far 0 70 0 - 5.7-6.1 HE22 GLN 72 - QG2 VAL 76 far 0 43 0 - 6.4-6.7 HD21 ASN 68 - QG2 VAL 76 far 0 49 0 - 8.5-8.9 HD21 ASN 68 - QD2 LEU 55 far 0 88 0 - 8.7-9.2 HE22 GLN 72 - QD2 LEU 55 far 0 79 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8356 from cnoeabs.peaks (-0.09, 4.17, 52.42 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 8357 from cnoeabs.peaks (1.93, 1.44, 18.21 ppm; 4.40 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.94: HB2 GLU 56 + QB ALA 57 OK 94 94 100 100 4.2-4.4 6735/6740=82...(9) HB2 GLU 54 - QB ALA 57 far 4 85 5 - 4.5-5.1 HG3 GLU 56 - QB ALA 57 far 0 71 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 8368 from cnoeabs.peaks (1.57, 3.90, 61.22 ppm; 3.96 A increased from 3.52 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 62 + HA ILE 61 OK 100 100 100 100 3.9-4.0 8389=95, 6815/6808=88...(11) HB3 LYS 58 - HA ILE 61 far 0 95 0 - 4.6-4.7 HB2 ARG 66 - HA ILE 61 far 0 93 0 - 6.8-7.4 HB2 LEU 55 - HA ILE 61 far 0 70 0 - 7.3-7.8 HG LEU 36 - HA ILE 61 far 0 100 0 - 8.1-8.3 HG13 ILE 67 - HA ILE 61 far 0 81 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 8369 from cnoeabs.peaks (1.13, 0.34, 15.66 ppm; 4.00 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.85: HG3 ARG 66 + QG2 ILE 61 OK 85 100 85 100 3.6-4.2 9713=99, 2.9/8371=72...(10) QD1 LEU 36 - QG2 ILE 61 far 0 92 0 - 5.7-5.8 HG LEU 51 - QG2 ILE 61 far 0 93 0 - 7.1-7.5 QG2 THR 5 - QG2 ILE 61 far 0 100 0 - 7.7-12.2 HB2 LEU 51 - QG2 ILE 61 far 0 84 0 - 9.4-9.8 HD3 LYS 52 - QG2 ILE 61 far 0 81 0 - 9.4-10.3 Violated in 3 structures by 0.02 A. Peak 8370 from cnoeabs.peaks (1.71, 0.34, 15.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 66 + QG2 ILE 61 OK 100 100 100 100 2.0-2.3 1.8/8371=92...(14) HG LEU 55 - QG2 ILE 61 far 0 70 0 - 4.9-5.3 HB3 LEU 36 - QG2 ILE 61 far 0 63 0 - 8.0-8.2 HB VAL 25 - QG2 ILE 61 far 0 100 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 8371 from cnoeabs.peaks (1.57, 0.34, 15.66 ppm; 3.40 A increased from 3.20 A): 1 out of 7 assignments used, quality = 0.95: HB2 ARG 66 + QG2 ILE 61 OK 95 96 100 99 3.0-3.4 1.8/8370=52, 2.9/9713=44...(12) HB2 LEU 55 - QG2 ILE 61 far 12 77 15 - 3.5-4.0 QB ALA 62 - QG2 ILE 61 far 0 100 0 - 3.5-3.8 HB3 LYS 58 - QG2 ILE 61 far 0 91 0 - 3.8-3.9 HG13 ILE 67 - QG2 ILE 61 far 0 87 0 - 5.5-5.8 HG LEU 36 - QG2 ILE 61 far 0 99 0 - 6.8-7.0 HB2 LEU 70 - QG2 ILE 61 far 0 73 0 - 8.4-8.7 Violated in 2 structures by 0.00 A. Peak 8372 from cnoeabs.peaks (2.46, 0.34, 15.66 ppm; 4.29 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 65 + QG2 ILE 61 OK 100 100 100 100 3.4-4.2 1.8/8373=93, 8416=91...(10) HB2 ASP 53 - QG2 ILE 61 far 0 90 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 8373 from cnoeabs.peaks (2.65, 0.34, 15.66 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.98: HB3 ASP 65 + QG2 ILE 61 OK 98 100 100 98 2.8-3.2 1.8/8372=52, 8284=50...(11) HB3 PHE 10 - QG2 ILE 61 far 0 99 0 - 6.5-6.9 HG3 GLN 72 - QG2 ILE 61 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8374 from cnoeabs.peaks (0.79, 0.10, 14.62 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 36 + QD1 ILE 61 OK 100 100 100 100 3.0-3.2 8249=83, 2.1/8251=67...(17) HB3 LEU 55 - QD1 ILE 61 far 0 96 0 - 4.4-4.7 QG2 VAL 69 - QD1 ILE 61 far 0 100 0 - 6.1-6.3 QG1 VAL 29 - QD1 ILE 61 far 0 71 0 - 8.1-8.3 QD1 ILE 67 - QD1 ILE 61 far 0 96 0 - 8.8-9.0 QG2 ILE 28 - QD1 ILE 61 far 0 100 0 - 8.8-9.1 QD1 ILE 11 - QD1 ILE 61 far 0 93 0 - 9.2-9.5 Violated in 2 structures by 0.00 A. Peak 8375 from cnoeabs.peaks (1.37, 0.10, 14.62 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.98: HD3 LYS 58 + QD1 ILE 61 OK 98 98 100 100 2.7-3.1 9551=97, 1.8/9396=77...(21) QB ALA 64 - QD1 ILE 61 far 0 100 0 - 8.4-8.5 QB ALA 3 - QD1 ILE 61 far 0 98 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 8376 from cnoeabs.peaks (1.14, 0.10, 14.62 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 36 + QD1 ILE 61 OK 100 100 100 100 2.8-3.0 8251=99, 2.1/8374=73...(18) QG2 THR 5 - QD1 ILE 61 far 0 99 0 - 7.1-11.3 HG3 ARG 66 - QD1 ILE 61 far 0 99 0 - 7.2-7.8 HG LEU 51 - QD1 ILE 61 far 0 73 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 8377 from cnoeabs.peaks (1.57, 0.10, 14.62 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.93: HB3 LYS 58 + QD1 ILE 61 OK 93 93 100 100 2.2-2.3 1.8/1942=90, 9548=47...(26) HG LEU 36 - QD1 ILE 61 far 0 100 0 - 4.5-4.7 QB ALA 62 - QD1 ILE 61 far 0 100 0 - 5.1-5.1 HB2 LEU 55 - QD1 ILE 61 far 0 73 0 - 5.7-6.0 HB2 ARG 66 - QD1 ILE 61 far 0 95 0 - 6.1-6.6 HG13 ILE 67 - QD1 ILE 61 far 0 84 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8380 from cnoeabs.peaks (3.70, 0.10, 14.62 ppm; 4.22 A increased from 3.97 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 55 + QD1 ILE 61 OK 100 100 100 100 3.9-4.2 1696/8351=66...(20) HA GLU 63 - QD1 ILE 61 far 0 81 0 - 7.5-7.6 HB2 SER 34 - QD1 ILE 61 far 0 61 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 8381 from cnoeabs.peaks (7.23, 0.10, 14.62 ppm; 3.60 A): 4 out of 4 assignments used, quality = 1.00: QE PHE 10 + QD1 ILE 61 OK 92 93 100 99 2.7-2.9 8237/8374=42...(24) HZ3 TRP 60 + QD1 ILE 61 OK 83 99 95 89 3.6-3.7 4.3/9640=28, 2.5/9639=28...(12) HH2 TRP 60 + QD1 ILE 61 OK 73 82 100 89 3.5-3.5 2.5/9640=39...(9) HD1 TRP 60 + QD1 ILE 61 OK 63 65 100 96 3.4-3.5 2.6/9601=56...(13) Violated in 0 structures by 0.00 A. Peak 8382 from cnoeabs.peaks (6.89, 0.34, 15.66 ppm; 4.51 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.99: H ASP 65 + QG2 ILE 61 OK 99 99 100 100 4.3-4.5 6848/8418=83...(8) H TRP 60 - QG2 ILE 61 far 0 99 0 - 5.5-5.6 Violated in 3 structures by 0.00 A. Peak 8383 from cnoeabs.peaks (7.26, 0.34, 15.66 ppm; 4.49 A increased from 3.59 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 10 + QG2 ILE 61 OK 99 99 100 100 4.0-4.3 2.2/11038=77...(18) HZ3 TRP 60 - QG2 ILE 61 far 0 61 0 - 6.5-6.6 HH2 TRP 60 - QG2 ILE 61 far 0 100 0 - 6.8-6.8 Violated in 0 structures by 0.00 A. Peak 8384 from cnoeabs.peaks (7.82, 0.34, 15.66 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H ARG 66 + QG2 ILE 61 OK 99 99 100 100 3.0-3.1 8418=98, 3.0/8422=51...(14) H THR 37 - QG2 ILE 61 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8386 from cnoeabs.peaks (6.88, 1.58, 18.56 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: H ASP 65 + QB ALA 62 OK 100 100 100 100 2.3-2.6 8412=100, 6837/10459=40...(11) H TRP 60 - QB ALA 62 far 0 100 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 8388 from cnoeabs.peaks (3.87, 4.19, 51.92 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.79: HA ILE 61 + HA ALA 62 OK 79 79 100 100 4.4-4.4 9633=76, 6808/3.0=75...(8) HB3 SER 4 - HA ALA 62 far 0 100 0 - 5.6-19.7 HA ILE 61 - HA ALA 57 far 0 32 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 8389 from cnoeabs.peaks (3.89, 1.58, 18.56 ppm; 4.01 A increased from 3.38 A): 1 out of 3 assignments used, quality = 0.99: HA ILE 61 + QB ALA 62 OK 99 99 100 100 3.9-4.0 8368=99, 6808/6815=89...(11) HB3 SER 4 - QB ALA 62 far 0 85 0 - 4.5-15.6 HA VAL 69 - QB ALA 62 far 0 81 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8390 from cnoeabs.peaks (2.65, 1.58, 18.56 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HB3 ASP 65 + QB ALA 62 OK 100 100 100 100 2.1-2.4 6847/8412=72...(12) HB3 PHE 10 - QB ALA 62 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 8392 from cnoeabs.peaks (1.37, 1.58, 18.56 ppm; 3.57 A increased from 3.01 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 64 + QB ALA 62 OK 100 100 100 100 3.5-3.6 8409=92, 6844/8412=68...(9) QB ALA 3 - QB ALA 62 far 0 96 0 - 5.6-14.6 HD3 LYS 58 - QB ALA 62 far 0 99 0 - 8.5-8.7 Violated in 1 structures by 0.00 A. Peak 8393 from cnoeabs.peaks (0.33, 1.58, 18.56 ppm; 3.85 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + QB ALA 62 OK 100 100 100 100 3.5-3.8 6810/6815=78...(18) QD2 LEU 55 - QB ALA 62 far 0 100 0 - 6.5-7.0 HB2 LYS 58 - QB ALA 62 far 0 96 0 - 7.8-7.8 Violated in 0 structures by 0.00 A. Peak 8394 from cnoeabs.peaks (0.89, 2.17, 35.50 ppm; 4.61 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.98: QG2 ILE 67 + HG2 GLU 63 OK 98 98 100 100 4.2-4.5 9747=98, 2.1/8399=85...(14) QG2 ILE 67 - HG3 GLU 63 far 10 98 10 - 4.7-5.4 QG1 VAL 69 - HG2 GLU 63 far 0 100 0 - 8.9-9.2 QG1 VAL 69 - HG3 GLU 63 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 8395 from cnoeabs.peaks (0.80, 2.17, 35.50 ppm; 2.86 A): 0 out of 8 assignments used, quality = 0.00: QD1 ILE 67 - HG3 GLU 63 far 0 100 0 - 3.4-4.0 QD1 ILE 67 - HG2 GLU 63 far 0 100 0 - 3.7-4.2 QG2 VAL 69 - HG2 GLU 63 far 0 87 0 - 7.6-8.0 QG2 VAL 69 - HG3 GLU 63 far 0 87 0 - 7.7-8.4 HB3 LEU 55 - HG3 GLU 63 far 0 70 0 - 8.8-9.3 QG1 VAL 6 - HG2 GLU 63 far 0 57 0 - 9.1-15.0 HB3 LEU 55 - HG2 GLU 63 far 0 69 0 - 9.2-10.0 QG1 VAL 6 - HG3 GLU 63 far 0 57 0 - 9.7-15.2 Violated in 20 structures by 0.50 A. Peak 8396 from cnoeabs.peaks (1.71, 2.17, 35.50 ppm; 4.17 A): 0 out of 2 assignments used, quality = 0.00: HB3 ARG 66 - HG3 GLU 63 far 0 100 0 - 6.0-6.5 HB3 ARG 66 - HG2 GLU 63 far 0 100 0 - 6.3-6.9 Violated in 20 structures by 1.52 A. Peak 8397 from cnoeabs.peaks (1.24, 2.17, 35.50 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 67 + HG2 GLU 63 OK 99 99 100 99 2.4-2.8 9748=50, 3.0/8399=49...(14) HG12 ILE 67 + HG3 GLU 63 OK 98 99 100 99 2.7-3.6 9748=49, 1.8/8398=39...(15) HB ILE 61 - HG3 GLU 63 far 0 69 0 - 8.9-9.2 HB ILE 61 - HG2 GLU 63 far 0 70 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 8398 from cnoeabs.peaks (1.60, 2.17, 35.50 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: HG13 ILE 67 + HG2 GLU 63 OK 99 100 100 99 2.8-3.4 9749=46, 3.0/8399=40...(14) HG13 ILE 67 + HG3 GLU 63 OK 88 100 90 98 2.7-3.6 9749=43, 1963/1959=37...(15) QB ALA 62 - HG2 GLU 63 far 0 91 0 - 5.5-5.8 QB ALA 62 - HG3 GLU 63 far 0 91 0 - 6.0-6.2 HB2 ARG 66 - HG3 GLU 63 far 0 99 0 - 6.7-7.2 HB2 ARG 66 - HG2 GLU 63 far 0 99 0 - 7.1-7.7 HB2 LEU 55 - HG3 GLU 63 far 0 100 0 - 9.0-9.6 HB2 LEU 55 - HG2 GLU 63 far 0 100 0 - 9.4-10.4 HB2 LEU 70 - HG3 GLU 63 far 0 99 0 - 9.5-10.4 HB2 LEU 70 - HG2 GLU 63 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8399 from cnoeabs.peaks (1.82, 2.17, 35.50 ppm; 4.11 A increased from 3.46 A): 1 out of 3 assignments used, quality = 0.99: HB ILE 67 + HG2 GLU 63 OK 99 99 100 100 3.6-4.0 2.1/9747=63...(16) HB ILE 67 - HG3 GLU 63 far 0 99 0 - 4.4-5.3 HB3 GLU 56 - HG3 GLU 63 far 0 98 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8400 from cnoeabs.peaks (1.38, 2.17, 35.50 ppm; 4.16 A increased from 3.91 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 64 + HG2 GLU 63 OK 100 100 100 100 3.8-4.2 9684=93, 6836/6834=87...(16) QB ALA 64 - HG3 GLU 63 far 0 100 0 - 5.1-5.5 QB ALA 3 - HG2 GLU 63 far 0 99 0 - 7.9-22.8 QB ALA 3 - HG3 GLU 63 far 0 99 0 - 8.4-23.2 Violated in 1 structures by 0.00 A. Peak 8402 from cnoeabs.peaks (0.90, 3.99, 55.13 ppm; 3.90 A increased from 3.67 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + HA ALA 64 OK 100 100 100 100 3.6-3.7 8435=98, 2.1/1998=85...(11) QG1 VAL 69 - HA ALA 64 far 0 100 0 - 7.0-7.2 QG1 VAL 103 - HA ALA 93 far 0 40 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 8403 from cnoeabs.peaks (0.81, 3.99, 55.13 ppm; 3.31 A): 0 out of 8 assignments used, quality = 0.00: QD1 ILE 67 - HA ALA 64 far 0 100 0 - 4.7-4.9 QG2 VAL 69 - HA ALA 64 far 0 82 0 - 6.4-6.5 QG1 VAL 6 - HA ALA 64 far 0 63 0 - 7.9-14.3 QG2 ILE 90 - HA ALA 93 far 0 39 0 - 7.9-8.6 QD1 LEU 109 - HA ALA 93 far 0 29 0 - 8.7-15.5 HB3 LEU 55 - HA ALA 64 far 0 63 0 - 9.4-9.9 QG2 VAL 6 - HA ALA 64 far 0 73 0 - 9.6-15.2 QG2 VAL 102 - HA ALA 93 far 0 31 0 - 10.0-10.8 Violated in 20 structures by 1.32 A. Peak 8406 from cnoeabs.peaks (1.80, 1.38, 18.12 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HB ILE 67 + QB ALA 64 OK 99 99 100 100 3.8-4.0 9757=98, 1998/2.1=88...(14) Violated in 0 structures by 0.00 A. Peak 8407 from cnoeabs.peaks (0.81, 1.38, 18.12 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 6 - QB ALA 64 far 0 63 0 - 5.4-10.9 QD1 ILE 67 - QB ALA 64 far 0 100 0 - 5.6-5.7 QG2 VAL 69 - QB ALA 64 far 0 82 0 - 6.3-6.4 QG2 VAL 6 - QB ALA 64 far 0 73 0 - 7.1-11.7 HB3 LEU 55 - QB ALA 64 far 0 63 0 - 9.1-9.4 QD2 LEU 36 - QB ALA 64 far 0 96 0 - 9.2-9.4 QD1 LEU 12 - QB ALA 64 far 0 57 0 - 9.8-10.2 Violated in 20 structures by 1.40 A. Peak 8408 from cnoeabs.peaks (1.58, 3.99, 55.13 ppm; 4.08 A increased from 3.62 A): 1 out of 5 assignments used, quality = 0.95: HG13 ILE 67 + HA ALA 64 OK 95 95 100 100 3.6-3.9 11216=95, 1.8/9687=77...(13) QB ALA 62 - HA ALA 64 far 0 100 0 - 5.1-5.1 HB2 ARG 66 - HA ALA 64 far 0 99 0 - 7.3-7.4 HB2 LEU 70 - HA ALA 64 far 0 85 0 - 9.0-9.4 HB2 LEU 55 - HA ALA 64 far 0 88 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8409 from cnoeabs.peaks (1.57, 1.38, 18.12 ppm; 3.66 A increased from 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 62 + QB ALA 64 OK 100 100 100 100 3.5-3.6 8392=99, 8412/6844=71...(9) HG13 ILE 67 - QB ALA 64 far 0 79 0 - 5.0-5.2 HB2 ARG 66 - QB ALA 64 far 0 92 0 - 7.6-7.7 HB2 LEU 70 - QB ALA 64 far 0 63 0 - 9.3-9.7 HB2 LEU 55 - QB ALA 64 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8414 from cnoeabs.peaks (1.12, 2.46, 41.26 ppm; 3.19 A): 3 out of 13 assignments used, quality = 0.95: HD3 LYS 98 + HE3 LYS 98 OK 71 71 100 100 2.3-3.0 3.0=100 HD3 LYS 98 + HE2 LYS 98 OK 69 69 100 100 2.3-3.0 3.0=100 HG3 LYS 13 + HE3 LYS 13 OK 40 53 85 88 2.2-3.7 3.9=54, ~321=22...(12) HB2 LYS 98 - HE2 LYS 98 far 2 49 5 - 2.3-5.4 HB2 LYS 98 - HE3 LYS 98 far 0 51 0 - 3.3-5.5 HG2 LYS 13 - HE3 LYS 13 far 0 53 0 - 3.4-4.2 HG3 ARG 66 - HB2 ASP 65 far 0 98 0 - 5.5-6.5 QG2 THR 5 - HB2 ASP 65 far 0 96 0 - 6.7-12.4 QG2 THR 8 - HB2 ASP 65 far 0 68 0 - 6.7-7.4 HB VAL 14 - HE3 LYS 13 far 0 77 0 - 7.2-9.5 QD1 LEU 36 - HB2 ASP 65 far 0 75 0 - 7.2-8.5 QD1 LEU 36 - HE3 LYS 13 far 0 51 0 - 9.2-12.4 HG LEU 51 - HB2 ASP 65 far 0 99 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8415 from cnoeabs.peaks (0.90, 2.46, 41.26 ppm; 3.35 A): 2 out of 10 assignments used, quality = 0.65: HD2 LYS 98 + HE3 LYS 98 OK 41 41 100 100 2.3-3.0 3.0=100 HD2 LYS 98 + HE2 LYS 98 OK 40 40 100 100 2.3-3.0 3.0=100 QG1 VAL 103 - HE3 LYS 13 far 8 51 15 - 3.1-4.7 QG1 VAL 69 - HB2 ASP 65 far 0 99 0 - 4.0-5.0 QG2 VAL 103 - HE3 LYS 13 far 0 76 0 - 5.0-6.0 QG1 VAL 76 - HE3 LYS 98 far 0 36 0 - 5.9-9.0 QG1 VAL 76 - HE2 LYS 98 far 0 34 0 - 7.0-9.4 QG2 ILE 67 - HB2 ASP 65 far 0 100 0 - 7.7-8.0 QG1 VAL 76 - HE3 LYS 13 far 0 39 0 - 9.0-10.9 QG1 VAL 69 - HE3 LYS 13 far 0 75 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 8416 from cnoeabs.peaks (0.33, 2.46, 41.26 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 61 + HB2 ASP 65 OK 100 100 100 100 3.4-4.2 8372=100, 8373/1.8=95...(9) QD2 LEU 55 - HB2 ASP 65 far 0 100 0 - 5.2-6.9 HB2 LYS 58 - HB2 ASP 65 far 0 96 0 - 8.5-9.6 QD2 LEU 55 - HE3 LYS 13 far 0 77 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 8419 from cnoeabs.peaks (0.89, 3.46, 59.73 ppm; 3.86 A increased from 3.63 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 69 + HA ARG 66 OK 100 100 100 100 3.5-3.9 8454=90, 2.1/8455=76...(8) QD1 LEU 51 - HA ARG 66 far 0 70 0 - 5.1-5.5 QG2 ILE 67 - HA ARG 66 far 0 99 0 - 6.1-6.1 Violated in 1 structures by 0.00 A. Peak 8420 from cnoeabs.peaks (0.78, 3.46, 59.73 ppm; 3.89 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 69 + HA ARG 66 OK 100 100 100 100 2.0-2.1 8455=100, 2.1/8419=71...(10) HB3 LEU 55 + HA ARG 66 OK 68 98 70 99 3.8-4.2 3.1/9495=62, 3.1/9496=48...(18) QD1 ILE 67 - HA ARG 66 far 0 93 0 - 5.3-5.5 QD2 LEU 36 - HA ARG 66 far 0 99 0 - 5.6-5.9 HG2 LYS 52 - HA ARG 66 far 0 99 0 - 7.1-9.3 QD1 ILE 23 - HA ARG 66 far 0 81 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 8421 from cnoeabs.peaks (0.43, 3.46, 59.73 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HA ARG 66 OK 100 100 100 100 1.9-2.2 9495=100, 8450/8455=53...(19) QD1 LEU 70 - HA ARG 66 far 0 99 0 - 3.7-4.1 Violated in 0 structures by 0.00 A. Peak 8422 from cnoeabs.peaks (0.33, 3.46, 59.73 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.98: QG2 ILE 61 + HA ARG 66 OK 98 99 100 100 3.7-3.9 9624=91, 8418/3.0=67...(10) QD2 LEU 55 - HA ARG 66 far 5 100 5 - 4.0-4.3 HB2 LYS 58 - HA ARG 66 far 0 87 0 - 9.2-9.4 Violated in 1 structures by 0.00 A. Peak 8423 from cnoeabs.peaks (7.01, 2.46, 41.26 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.68: QD PHE 10 + HB2 ASP 65 OK 68 73 100 93 2.6-3.7 2.2/8424=61...(9) QE PHE 99 - HE3 LYS 98 poor 13 37 35 - 2.9-5.1 QE PHE 99 - HE2 LYS 98 poor 11 36 30 - 2.9-5.5 H ILE 61 - HB2 ASP 65 far 0 61 0 - 7.2-8.0 H LYS 58 - HB2 ASP 65 far 0 100 0 - 9.7-11.1 QD PHE 10 - HE3 LYS 13 far 0 50 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 8424 from cnoeabs.peaks (7.28, 2.46, 41.26 ppm; 3.79 A): 1 out of 16 assignments used, quality = 0.78: QE PHE 10 + HB2 ASP 65 OK 78 85 100 92 2.6-3.7 2.2/8423=65...(8) QE PHE 79 - HE2 LYS 98 poor 14 45 30 - 2.9-6.2 QE PHE 79 - HE3 LYS 98 poor 13 47 45 63 2.5-6.1 10146/3.6=23, ~10700=20...(8) HZ PHE 79 - HE3 LYS 98 poor 11 53 20 - 2.9-7.0 HZ PHE 79 - HE2 LYS 98 far 8 52 15 - 3.0-7.4 QD PHE 99 - HE3 LYS 98 far 3 53 5 - 3.8-6.1 QD PHE 99 - HE2 LYS 98 far 0 52 0 - 3.9-6.2 H PHE 99 - HE3 LYS 98 far 0 63 0 - 5.0-7.0 H PHE 99 - HE2 LYS 98 far 0 61 0 - 5.9-7.0 QE PHE 104 - HE3 LYS 98 far 0 40 0 - 7.2-10.0 HH2 TRP 60 - HB2 ASP 65 far 0 95 0 - 7.4-8.5 HE3 TRP 60 - HB2 ASP 65 far 0 85 0 - 7.5-8.0 HE22 GLN 86 - HE3 LYS 98 far 0 72 0 - 7.9-11.7 QE PHE 104 - HE2 LYS 98 far 0 38 0 - 8.0-10.1 HE22 GLN 86 - HE2 LYS 98 far 0 70 0 - 8.2-11.7 QE PHE 104 - HE3 LYS 13 far 0 44 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8426 from cnoeabs.peaks (0.41, 3.56, 64.10 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HA ILE 67 OK 99 99 100 100 2.5-3.0 9827=91, 8429/2133=52...(13) QD1 LEU 55 - HA ILE 67 far 0 95 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 8427 from cnoeabs.peaks (1.37, 0.90, 17.00 ppm; 4.73 A increased from 3.98 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 64 + QG2 ILE 67 OK 100 100 100 100 4.4-4.6 2.1/8435=91, 9757/2.1=88...(12) HB3 LYS 52 - QG2 ILE 67 far 0 87 0 - 7.3-9.6 QB ALA 3 - QG2 ILE 67 far 0 97 0 - 9.3-21.7 Violated in 0 structures by 0.00 A. Peak 8428 from cnoeabs.peaks (1.13, 0.80, 12.36 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: HG3 ARG 66 + QD1 ILE 67 OK 99 100 100 99 2.9-3.5 1.8/11166=84, 11164=50...(14) HD3 LYS 52 - QD1 ILE 67 far 0 73 0 - 6.1-6.9 HG LEU 51 - QD1 ILE 67 far 0 96 0 - 7.5-7.8 HB2 LEU 51 - QD1 ILE 67 far 0 90 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8429 from cnoeabs.peaks (0.41, 0.80, 12.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 70 + QD1 ILE 67 OK 98 99 100 99 2.7-3.1 8426/2133=51...(14) QD1 LEU 55 - QD1 ILE 67 far 0 95 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 8431 from cnoeabs.peaks (1.39, 0.80, 12.36 ppm; 3.33 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 64 - QD1 ILE 67 far 0 99 0 - 5.6-5.7 HB3 LYS 52 - QD1 ILE 67 far 0 99 0 - 5.6-7.7 QB ALA 3 - QD1 ILE 67 far 0 100 0 - 9.7-21.7 Violated in 20 structures by 1.95 A. Peak 8432 from cnoeabs.peaks (1.93, 0.80, 12.36 ppm; 3.96 A increased from 3.52 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 70 + QD1 ILE 67 OK 95 97 100 98 3.8-3.9 3.1/8429=67...(8) HB3 GLU 63 - QD1 ILE 67 far 0 99 0 - 5.7-5.9 HG3 GLU 56 - QD1 ILE 67 far 0 65 0 - 5.9-6.9 HB2 GLU 56 - QD1 ILE 67 far 0 91 0 - 7.7-8.5 HB VAL 69 - QD1 ILE 67 far 0 63 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8433 from cnoeabs.peaks (2.18, 0.80, 12.36 ppm; 2.72 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 63 - QD1 ILE 67 far 0 100 0 - 3.4-4.0 HG2 GLU 63 - QD1 ILE 67 far 0 100 0 - 3.7-4.2 HB3 GLU 54 - QD1 ILE 67 far 0 70 0 - 9.8-10.6 Violated in 20 structures by 0.64 A. Peak 8434 from cnoeabs.peaks (2.99, 0.90, 17.00 ppm; 4.66 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.95: HB2 ASN 68 + QG2 ILE 67 OK 95 96 100 99 4.4-4.5 2152/9763=82...(5) HB3 ASN 68 - QG2 ILE 67 far 0 96 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 8435 from cnoeabs.peaks (3.98, 0.90, 17.00 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 64 + QG2 ILE 67 OK 99 99 100 100 3.6-3.7 8402=97, 1998/2.1=83...(11) HA LEU 70 - QG2 ILE 67 far 0 75 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 8436 from cnoeabs.peaks (4.53, 0.90, 17.00 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.96: HA ASN 68 + QG2 ILE 67 OK 96 96 100 100 3.3-3.6 9763=96, 3.0/2115=62...(18) HA ASP 65 - QG2 ILE 67 far 0 90 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 8437 from cnoeabs.peaks (6.80, 0.90, 17.00 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.99: HD21 ASN 71 + QG2 ILE 67 OK 99 100 100 100 2.2-2.5 8472=95, 1.7/8440=63...(8) Violated in 0 structures by 0.00 A. Peak 8438 from cnoeabs.peaks (3.99, 1.25, 28.69 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 64 + HG12 ILE 67 OK 100 100 100 100 3.5-3.7 9687=98, 11216/1.8=79...(14) Violated in 0 structures by 0.00 A. Peak 8439 from cnoeabs.peaks (3.99, 0.80, 12.36 ppm; 3.12 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 64 - QD1 ILE 67 far 0 100 0 - 4.7-4.9 Violated in 20 structures by 1.70 A. Peak 8440 from cnoeabs.peaks (7.79, 0.90, 17.00 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 71 + QG2 ILE 67 OK 100 100 100 100 2.6-3.0 8475=93, 1.7/8437=78...(9) H GLN 72 - QG2 ILE 67 far 0 90 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 8441 from cnoeabs.peaks (8.84, 0.80, 12.36 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: H ALA 64 - QD1 ILE 67 far 0 100 0 - 5.9-5.9 Violated in 20 structures by 1.46 A. Peak 8442 from cnoeabs.peaks (8.54, 3.00, 38.47 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: H ILE 67 + HB3 ASN 68 OK 100 100 100 100 4.5-4.5 9743=96, 6893/6901=92...(6) H ILE 67 - HB2 ASN 68 far 0 100 0 - 5.2-5.2 Violated in 1 structures by 0.00 A. Peak 8443 from cnoeabs.peaks (0.91, 3.00, 38.47 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 69 + HB3 ASN 68 OK 95 96 100 100 3.4-3.6 9804=93, 2188/6926=66...(8) QG2 ILE 67 - HB2 ASN 68 far 0 99 0 - 4.4-4.5 QG1 VAL 69 - HB2 ASN 68 far 0 96 0 - 4.8-4.9 QG2 ILE 67 - HB3 ASN 68 far 0 99 0 - 5.0-5.1 Violated in 3 structures by 0.00 A. Peak 8444 from cnoeabs.peaks (0.79, 3.00, 38.47 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.98: QG2 VAL 69 + HB3 ASN 68 OK 98 98 100 100 3.9-4.1 2.1/8443=84, 9805=76...(9) QG2 VAL 69 - HB2 ASN 68 far 0 98 0 - 5.2-5.3 QD1 ILE 67 - HB3 ASN 68 far 0 99 0 - 6.6-6.6 QD1 ILE 67 - HB2 ASN 68 far 0 99 0 - 6.6-6.7 QD2 LEU 36 - HB3 ASN 68 far 0 100 0 - 8.3-8.7 HB3 LEU 55 - HB3 ASN 68 far 0 90 0 - 8.9-9.3 QD2 LEU 36 - HB2 ASN 68 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8445 from cnoeabs.peaks (2.64, 3.00, 38.47 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 72 - HB3 ASN 68 far 0 99 0 - 5.6-6.0 HB3 ASP 65 - HB3 ASN 68 far 0 99 0 - 5.7-5.8 HG3 GLN 72 - HB2 ASN 68 far 0 99 0 - 6.1-6.4 HB3 PHE 10 - HB3 ASN 68 far 0 96 0 - 6.4-7.0 HB3 ASP 65 - HB2 ASN 68 far 0 99 0 - 6.9-7.1 HB3 PHE 10 - HB2 ASN 68 far 0 96 0 - 8.0-8.7 Violated in 20 structures by 0.15 A. Peak 8449 from cnoeabs.peaks (1.52, 0.78, 22.09 ppm; 3.54 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 73 - QG2 VAL 69 far 0 100 0 - 4.3-4.5 HG LEU 12 - QG2 VAL 69 far 0 100 0 - 6.6-6.9 HB3 LYS 58 - QG2 VAL 69 far 0 79 0 - 7.6-7.9 Violated in 20 structures by 0.85 A. Peak 8450 from cnoeabs.peaks (0.45, 0.78, 22.09 ppm; 2.63 A): 1 out of 4 assignments used, quality = 0.79: QD1 LEU 55 + QG2 VAL 69 OK 79 96 100 83 1.8-2.1 1690=41, 10472/2.1=24...(9) QD2 LEU 51 - QG2 VAL 69 far 0 77 0 - 2.9-3.3 QD1 LEU 70 - QG2 VAL 69 far 0 85 0 - 3.5-3.7 HB2 LYS 52 - QG2 VAL 69 far 0 84 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 8451 from cnoeabs.peaks (0.43, 0.89, 22.09 ppm; 2.84 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 55 - QG1 VAL 69 far 0 100 0 - 3.3-3.6 QD1 LEU 70 - QG1 VAL 69 far 0 99 0 - 5.7-5.9 Violated in 20 structures by 0.61 A. Peak 8452 from cnoeabs.peaks (2.65, 0.89, 22.09 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 10 + QG1 VAL 69 OK 99 100 100 100 2.2-2.6 8718=77, 1.8/8453=67...(12) HG3 GLN 72 - QG1 VAL 69 far 0 91 0 - 4.0-4.2 HB3 ASP 65 - QG1 VAL 69 far 0 100 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 8453 from cnoeabs.peaks (2.81, 0.89, 22.09 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 10 + QG1 VAL 69 OK 97 98 100 99 2.4-2.7 1.8/8452=75, 9806/2.1=41...(15) HD2 ARG 66 - QG1 VAL 69 far 0 98 0 - 7.5-8.2 HE3 LYS 52 - QG1 VAL 69 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 8454 from cnoeabs.peaks (3.46, 0.89, 22.09 ppm; 3.99 A increased from 3.36 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 66 + QG1 VAL 69 OK 100 100 100 100 3.5-3.9 8419=100, 8455/2.1=80...(8) HA LEU 51 - QG1 VAL 69 far 0 98 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 8455 from cnoeabs.peaks (3.46, 0.78, 22.09 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 69 OK 99 100 100 99 2.0-2.1 8419/2.1=61...(10) HA LEU 51 - QG2 VAL 69 far 0 97 0 - 6.0-6.4 HA GLN 49 - QG2 VAL 69 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8456 from cnoeabs.peaks (2.62, 3.86, 65.82 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 72 + HA VAL 69 OK 97 97 100 100 2.1-2.4 9873=97, 1.8/2174=96...(10) HB3 PHE 10 - HA VAL 69 far 0 57 0 - 5.6-6.0 HG3 GLU 75 - HA VAL 69 far 0 75 0 - 8.0-8.2 HB3 ASP 65 - HA VAL 69 far 0 71 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 8459 from cnoeabs.peaks (7.04, 0.89, 22.09 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.93: HD21 ASN 68 + QG1 VAL 69 OK 93 97 100 95 3.0-3.3 8447=42, 3.5/9804=40...(9) QD PHE 10 - QG1 VAL 69 far 0 100 0 - 3.5-3.8 HE22 GLN 72 - QG1 VAL 69 far 0 92 0 - 4.2-4.4 QE PHE 40 - QG1 VAL 69 far 0 85 0 - 8.7-9.1 H LYS 58 - QG1 VAL 69 far 0 77 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 8460 from cnoeabs.peaks (6.96, 0.78, 22.09 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 72 - QG2 VAL 69 far 0 100 0 - 5.7-6.0 H ALA 57 - QG2 VAL 69 far 0 91 0 - 8.4-8.9 H ILE 61 - QG2 VAL 69 far 0 96 0 - 8.6-8.9 HZ3 TRP 48 - QG2 VAL 69 far 0 94 0 - 9.4-9.9 HD2 HIS 7 - QG2 VAL 69 far 0 100 0 - 9.9-15.3 Violated in 20 structures by 1.20 A. Peak 8461 from cnoeabs.peaks (8.94, 0.78, 22.09 ppm; 4.48 A increased from 4.21 A): 1 out of 3 assignments used, quality = 1.00: H ASN 71 + QG2 VAL 69 OK 100 100 100 100 4.1-4.4 6959/6944=77...(10) H ILE 11 - QG2 VAL 69 far 0 81 0 - 5.6-5.8 H ALA 24 - QG2 VAL 69 far 0 92 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8462 from cnoeabs.peaks (6.95, 3.86, 65.82 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 72 + HA VAL 69 OK 100 100 100 100 3.4-3.7 9874=100, 1.7/9876=96...(10) Violated in 0 structures by 0.00 A. Peak 8463 from cnoeabs.peaks (3.57, -0.14, 20.06 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.98: HA TRP 48 + QD2 LEU 70 OK 98 98 100 100 3.1-3.6 9320/9410=60, 9328=57...(13) HA ILE 67 - QD2 LEU 70 far 0 100 0 - 4.9-5.1 HA THR 74 - QD2 LEU 70 far 0 87 0 - 5.6-6.1 HA GLU 56 - QD2 LEU 70 far 0 87 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 8464 from cnoeabs.peaks (3.15, -0.14, 20.06 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: HA LYS 52 + QD2 LEU 70 OK 100 100 100 100 2.3-3.1 8330=84, 9412/2.1=57...(20) HB3 ASP 46 - QD2 LEU 70 far 0 98 0 - 7.4-7.9 HB3 TRP 42 - QD2 LEU 70 far 0 97 0 - 9.4-9.9 HB2 TRP 42 - QD2 LEU 70 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8466 from cnoeabs.peaks (0.48, 3.95, 57.67 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 51 + HA LEU 70 OK 100 100 100 100 2.5-2.8 10425=87, 9410/2231=78...(8) HB2 LYS 52 - HA LEU 70 far 0 99 0 - 6.7-8.1 QG2 VAL 14 - HA LEU 70 far 0 94 0 - 7.9-8.2 HG12 ILE 77 - HA LEU 70 far 0 96 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 8467 from cnoeabs.peaks (0.80, 1.95, 40.19 ppm; 4.02 A): 3 out of 8 assignments used, quality = 1.00: QD1 ILE 67 + HB3 LEU 70 OK 100 100 100 100 3.8-3.9 8432=97, 8429/3.1=69...(8) QG2 VAL 69 + HB3 LEU 70 OK 86 87 100 99 3.4-3.7 6944/6948=62...(9) QG2 ILE 90 + HB ILE 90 OK 39 39 100 100 2.1-2.1 2.1=100 HG2 LYS 52 - HB3 LEU 70 far 0 99 0 - 4.8-7.9 HB3 LEU 55 - HB3 LEU 70 far 0 70 0 - 7.5-7.9 QD2 LEU 36 - HB3 LEU 70 far 0 98 0 - 9.0-9.2 QG2 VAL 102 - HB3 LEU 70 far 0 65 0 - 9.1-9.4 QG2 ILE 23 - HB3 LEU 70 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 8468 from cnoeabs.peaks (0.84, -0.14, 20.06 ppm; 3.86 A increased from 3.25 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 51 + QD2 LEU 70 OK 94 94 100 100 3.5-3.7 10428=90, 2.1/9410=88...(11) QD1 LEU 12 - QD2 LEU 70 far 0 100 0 - 4.4-4.7 QG2 VAL 25 - QD2 LEU 70 far 0 99 0 - 4.5-4.7 QD1 ILE 67 - QD2 LEU 70 far 0 61 0 - 5.0-5.2 QG2 ILE 23 - QD2 LEU 70 far 0 65 0 - 6.0-6.5 QG2 VAL 102 - QD2 LEU 70 far 0 100 0 - 7.8-8.2 QG2 ILE 11 - QD2 LEU 70 far 0 98 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 8469 from cnoeabs.peaks (1.11, -0.14, 20.06 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 51 + QD2 LEU 70 OK 99 100 100 99 2.0-2.4 2.1/9410=71...(11) HB2 LEU 51 - QD2 LEU 70 far 0 100 0 - 3.5-4.0 HG3 ARG 66 - QD2 LEU 70 far 0 91 0 - 6.4-6.8 QD1 LEU 36 - QD2 LEU 70 far 0 59 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 8470 from cnoeabs.peaks (1.29, 0.42, 25.38 ppm; 3.70 A): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 66 + QD1 LEU 70 OK 100 100 100 100 2.4-2.8 9710=100, 1.8/9712=59...(10) HG2 ARG 66 - QD1 LEU 55 far 0 84 0 - 3.8-4.4 HG12 ILE 67 - QD1 LEU 70 far 0 61 0 - 5.2-5.5 HB ILE 61 - QD1 LEU 55 far 0 80 0 - 5.3-5.7 HG2 LYS 58 - QD1 LEU 55 far 0 84 0 - 7.0-7.4 HG12 ILE 67 - QD1 LEU 55 far 0 46 0 - 7.3-7.8 HB ILE 61 - QD1 LEU 70 far 0 98 0 - 7.8-8.2 HG12 ILE 28 - QD1 LEU 55 far 0 77 0 - 8.9-9.3 HB2 LYS 13 - QD1 LEU 55 far 0 70 0 - 9.5-10.0 HG2 LYS 58 - QD1 LEU 70 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8471 from cnoeabs.peaks (0.83, 0.42, 25.38 ppm; 2.80 A): 1 out of 15 assignments used, quality = 0.64: QD1 LEU 51 + QD1 LEU 55 OK 64 69 100 92 2.3-2.8 10289/2.1=51...(10) QD1 ILE 67 - QD1 LEU 70 poor 14 71 20 - 2.7-3.1 QG2 VAL 25 - QD1 LEU 55 far 0 80 0 - 3.0-3.5 QD1 LEU 51 - QD1 LEU 70 far 0 88 0 - 4.6-5.0 QD1 LEU 12 - QD1 LEU 55 far 0 81 0 - 4.7-5.1 QD1 ILE 67 - QD1 LEU 55 far 0 54 0 - 5.3-5.7 QG2 VAL 25 - QD1 LEU 70 far 0 98 0 - 5.7-6.1 QD1 LEU 12 - QD1 LEU 70 far 0 98 0 - 6.1-6.4 QG1 VAL 6 - QD1 LEU 55 far 0 83 0 - 7.8-11.6 QG2 ILE 11 - QD1 LEU 55 far 0 76 0 - 7.9-8.2 QG2 VAL 6 - QD1 LEU 55 far 0 85 0 - 7.9-11.7 QG2 ILE 23 - QD1 LEU 55 far 0 57 0 - 8.0-8.3 QG2 ILE 23 - QD1 LEU 70 far 0 75 0 - 8.2-8.7 QG2 VAL 102 - QD1 LEU 55 far 0 84 0 - 8.5-8.9 QG2 VAL 102 - QD1 LEU 70 far 0 100 0 - 9.2-9.5 Violated in 1 structures by 0.00 A. Peak 8476 from cnoeabs.peaks (0.62, 2.28, 29.27 ppm; 4.45 A increased from 3.75 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 12 + HB3 GLN 72 OK 99 99 100 100 4.1-4.2 8075/1.8=96, 8076/3.0=81...(18) QD2 LEU 12 - HB2 GLU 75 far 0 85 0 - 5.1-5.7 QD2 LEU 12 - HB3 GLU 75 far 0 85 0 - 6.6-7.1 QD1 ILE 77 - HB2 GLU 75 far 0 58 0 - 7.0-7.3 QD1 ILE 77 - HB3 GLU 75 far 0 58 0 - 7.9-8.2 QD1 ILE 77 - HB3 GLN 72 far 0 73 0 - 8.6-8.9 QD1 LEU 83 - HB3 GLU 75 far 0 80 0 - 9.0-9.9 QD1 LEU 83 - HB2 GLU 75 far 0 80 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8478 from cnoeabs.peaks (6.69, 1.52, 17.64 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.98: HD1 TRP 48 + QB ALA 73 OK 98 99 100 99 2.1-2.7 9323=78, 2.6/8501=46...(14) Violated in 0 structures by 0.00 A. Peak 8482 from cnoeabs.peaks (6.73, 0.96, 21.66 ppm; 2.95 A): 1 out of 7 assignments used, quality = 0.94: HD22 ASN 78 + QG2 THR 74 OK 94 96 100 97 2.0-2.5 8473=81, 1.7/2349=67...(7) HD1 TRP 48 - QG2 THR 74 far 0 81 0 - 4.5-4.8 HD1 TRP 48 - QG1 VAL 76 far 0 67 0 - 7.5-8.1 HD22 ASN 78 - QG1 VAL 76 far 0 84 0 - 8.6-8.9 HD1 TRP 48 - QG1 VAL 14 far 0 37 0 - 8.7-9.4 HE21 GLN 49 - QG2 THR 74 far 0 94 0 - 9.1-10.3 HE21 GLN 86 - QG1 VAL 76 far 0 62 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 8483 from cnoeabs.peaks (7.68, 0.96, 21.66 ppm; 3.54 A): 1 out of 11 assignments used, quality = 0.45: HE3 TRP 16 + QG1 VAL 14 OK 45 54 100 83 2.4-3.0 8816/2.1=29, 4.8/8833=28...(10) HE3 TRP 16 - QG1 VAL 76 far 0 90 0 - 3.9-4.4 QD PHE 79 - QG1 VAL 76 far 0 90 0 - 4.4-5.4 QD PHE 79 - QG1 VAL 14 far 0 53 0 - 6.2-7.3 QD PHE 79 - QG2 THR 74 far 0 100 0 - 7.6-8.3 H GLU 94 - QG1 VAL 76 far 0 53 0 - 9.0-10.0 H GLU 94 - QG1 VAL 14 far 0 29 0 - 9.0-10.1 H LYS 84 - QG1 VAL 76 far 0 73 0 - 9.2-9.7 H LEU 51 - QG2 THR 74 far 0 98 0 - 9.3-9.6 H TYR 39 - QG1 VAL 14 far 0 36 0 - 9.5-10.1 H VAL 69 - QG2 THR 74 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8486 from cnoeabs.peaks (8.37, 4.23, 68.56 ppm; 5.02 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.97: H ALA 73 + HB THR 74 OK 97 97 100 100 4.8-4.9 7036/7047=88...(9) H ILE 77 - HB THR 74 far 0 92 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 8489 from cnoeabs.peaks (0.82, 3.81, 55.20 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.88: QD1 LEU 12 + HA ALA 73 OK 88 88 100 100 2.8-3.4 8492/2.1=82, 2.1/8078=78...(11) QG2 ILE 23 - HA ALA 73 far 0 92 0 - 3.7-4.2 QG2 VAL 102 - HA ALA 73 far 0 96 0 - 3.9-4.1 QG2 VAL 25 - HA ALA 73 far 0 87 0 - 5.7-6.2 QD1 LEU 51 - HA ALA 73 far 0 70 0 - 6.8-7.3 QG2 ILE 11 - HA ALA 73 far 0 81 0 - 8.4-8.8 HG2 LYS 52 - HA ALA 73 far 0 77 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8490 from cnoeabs.peaks (0.61, 3.81, 55.20 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 12 + HA ALA 73 OK 96 96 100 100 2.0-2.3 8078=96, 2.1/8489=54...(19) QD1 ILE 77 - HA ALA 73 far 0 84 0 - 4.0-4.4 Violated in 0 structures by 0.00 A. Peak 8491 from cnoeabs.peaks (0.49, 3.81, 55.20 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.98: QG2 VAL 14 + HA ALA 73 OK 98 99 100 99 4.0-4.3 10854/9960=77...(6) QD2 LEU 51 - HA ALA 73 far 0 96 0 - 4.6-4.9 HG12 ILE 77 - HA ALA 73 far 0 99 0 - 5.5-5.7 HG3 LYS 98 - HA ALA 73 far 0 95 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 8492 from cnoeabs.peaks (0.82, 1.52, 17.64 ppm; 2.90 A): 1 out of 9 assignments used, quality = 0.88: QD1 LEU 12 + QB ALA 73 OK 88 91 100 97 1.8-1.9 8489/2.1=44, 229=44...(16) QG2 ILE 23 - QB ALA 73 far 0 90 0 - 3.0-3.5 QG2 VAL 25 - QB ALA 73 far 0 90 0 - 3.8-4.2 QD1 LEU 51 - QB ALA 73 far 0 73 0 - 4.3-4.7 QG2 VAL 102 - QB ALA 73 far 0 97 0 - 4.6-4.9 HG2 LYS 52 - QB ALA 73 far 0 73 0 - 6.0-7.7 QG2 ILE 11 - QB ALA 73 far 0 84 0 - 7.4-7.6 QD1 ILE 67 - QB ALA 73 far 0 87 0 - 7.5-7.6 QD2 LEU 36 - QB ALA 73 far 0 68 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 8493 from cnoeabs.peaks (0.77, 1.52, 17.64 ppm; 2.82 A): 1 out of 8 assignments used, quality = 0.97: QD1 ILE 23 + QB ALA 73 OK 97 98 100 99 2.6-2.7 8057=93, 9401/8495=45...(11) QG2 ILE 23 - QB ALA 73 far 0 63 0 - 3.0-3.5 QG2 VAL 69 - QB ALA 73 far 0 98 0 - 4.3-4.5 HG2 LYS 52 - QB ALA 73 far 0 82 0 - 6.0-7.7 QD1 ILE 67 - QB ALA 73 far 0 68 0 - 7.5-7.6 QD2 LEU 36 - QB ALA 73 far 0 87 0 - 7.7-8.0 HB3 LEU 55 - QB ALA 73 far 0 100 0 - 8.8-9.2 QD1 ILE 11 - QB ALA 73 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8494 from cnoeabs.peaks (0.61, 1.52, 17.64 ppm; 3.11 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + QB ALA 73 OK 92 92 100 100 2.3-2.7 2.1/8492=68, 8490/2.1=61...(20) QD1 ILE 77 + QB ALA 73 OK 85 90 100 95 2.8-3.0 8546/8493=57, 10788=54...(10) Violated in 0 structures by 0.00 A. Peak 8495 from cnoeabs.peaks (0.48, 1.52, 17.64 ppm; 3.06 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 51 + QB ALA 73 OK 94 100 100 94 2.3-2.6 9401/8493=58...(9) QG2 VAL 14 - QB ALA 73 far 0 84 0 - 4.2-4.6 HG12 ILE 77 - QB ALA 73 far 0 87 0 - 4.7-5.0 HB2 LYS 52 - QB ALA 73 far 0 100 0 - 7.6-8.7 HG3 LYS 98 - QB ALA 73 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 8496 from cnoeabs.peaks (-0.14, 1.52, 17.64 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QB ALA 73 OK 100 100 100 100 3.1-3.5 9410/8495=67...(12) Violated in 0 structures by 0.00 A. Peak 8497 from cnoeabs.peaks (0.59, 3.54, 66.69 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: QD1 ILE 77 + HA THR 74 OK 99 100 100 99 3.1-3.4 8507=63, 3.2/2338=53...(11) QD1 LEU 83 - HA VAL 76 far 0 77 0 - 6.2-7.2 QD1 ILE 77 - HA VAL 76 far 0 84 0 - 6.4-6.5 QD2 LEU 83 - HA VAL 76 far 0 67 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 8498 from cnoeabs.peaks (1.52, 3.54, 66.69 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 73 + HA THR 74 OK 99 100 100 99 3.7-3.8 7045/3.0=66, 4.4=64...(10) QB ALA 73 - HA VAL 76 far 0 84 0 - 6.4-6.7 HG LEU 12 - HA VAL 76 far 0 84 0 - 8.2-8.7 HG LEU 12 - HA THR 74 far 0 100 0 - 8.9-9.3 HB3 LEU 83 - HA VAL 76 far 0 55 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8499 from cnoeabs.peaks (1.51, 4.23, 68.56 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 73 + HB THR 74 OK 93 93 100 100 4.7-4.8 10494=89, 3.6/7047=85...(8) HB3 LEU 51 - HB THR 74 far 0 90 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 8500 from cnoeabs.peaks (0.70, 0.94, 21.61 ppm; 3.16 A increased from 2.98 A): 1 out of 2 assignments used, quality = 0.82: QG2 VAL 21 + QG1 VAL 76 OK 82 100 100 83 2.9-3.2 11149/10929=41...(6) QG2 VAL 21 - QG2 THR 74 far 0 89 0 - 8.5-8.9 Violated in 3 structures by 0.00 A. Peak 8501 from cnoeabs.peaks (9.51, 1.52, 17.64 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + QB ALA 73 OK 100 100 100 100 3.3-3.8 9345=82, 2.6/8478=75...(18) Violated in 3 structures by 0.00 A. Peak 8502 from cnoeabs.peaks (9.51, 3.54, 66.69 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HA THR 74 OK 100 100 100 100 4.4-4.9 2.6/9914=88, 9307/3.0=77...(10) Violated in 0 structures by 0.00 A. Peak 8503 from cnoeabs.peaks (0.86, 0.29, 21.33 ppm; 2.85 A): 2 out of 22 assignments used, quality = 0.91: QG2 VAL 102 + QG2 VAL 76 OK 87 88 100 99 1.9-2.2 2.1/8505=71, 10211=68...(13) QD1 LEU 51 + QD2 LEU 55 OK 30 62 50 97 2.6-3.1 8071=58, 10289/2.1=51...(12) QG2 VAL 25 - QD2 LEU 55 far 0 57 0 - 3.2-4.0 QG1 VAL 69 - QD2 LEU 55 far 0 41 0 - 4.2-4.6 QD1 LEU 12 - QG2 VAL 76 far 0 96 0 - 4.2-4.8 HD2 LYS 98 - QG2 VAL 76 far 0 100 0 - 5.1-7.5 QD1 LEU 12 - QD2 LEU 55 far 0 56 0 - 5.5-6.0 QG2 VAL 103 - QG2 VAL 76 far 0 71 0 - 6.6-7.0 QG2 VAL 25 - QG2 VAL 76 far 0 96 0 - 6.7-7.0 QG2 ILE 11 - QG2 VAL 76 far 0 99 0 - 7.0-7.5 QG1 VAL 103 - QG2 VAL 76 far 0 99 0 - 7.2-7.5 QG1 VAL 69 - QG2 VAL 76 far 0 77 0 - 7.3-7.6 QG2 VAL 6 - QD2 LEU 55 far 0 48 0 - 7.4-11.0 QG1 VAL 6 - QD2 LEU 55 far 0 54 0 - 7.5-10.9 QD1 LEU 51 - QG2 VAL 76 far 0 100 0 - 7.9-8.4 QG2 ILE 11 - QD2 LEU 55 far 0 60 0 - 8.0-8.3 QG2 ILE 67 - QD2 LEU 55 far 0 32 0 - 8.3-8.7 QG2 VAL 103 - QD2 LEU 55 far 0 38 0 - 9.4-10.0 QG2 VAL 102 - QD2 LEU 55 far 0 49 0 - 9.5-10.1 QD1 LEU 17 - QG2 VAL 76 far 0 84 0 - 9.6-10.5 QG2 ILE 67 - QG2 VAL 76 far 0 61 0 - 9.8-10.2 HG LEU 15 - QG2 VAL 76 far 0 91 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 8504 from cnoeabs.peaks (0.63, 0.29, 21.33 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 12 + QG2 VAL 76 OK 100 100 100 100 2.3-2.8 8072=100, 10212/10211=47...(11) QD1 LEU 83 - QG2 VAL 76 far 0 71 0 - 6.8-7.7 QD1 ILE 90 - QG2 VAL 76 far 0 84 0 - 6.9-7.9 QD2 LEU 12 - QD2 LEU 55 far 0 62 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 8505 from cnoeabs.peaks (0.22, 0.29, 21.33 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.76: QG1 VAL 102 + QG2 VAL 76 OK 76 100 100 77 1.9-2.4 2.1/10211=37...(10) HG2 LYS 98 - QG2 VAL 76 far 0 75 0 - 5.8-7.9 QB ALA 24 - QD2 LEU 55 far 0 51 0 - 6.7-7.2 QB ALA 24 - QG2 VAL 76 far 0 90 0 - 7.5-7.9 QG1 VAL 102 - QD2 LEU 55 far 0 62 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 8506 from cnoeabs.peaks (6.70, 0.58, 13.39 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 48 + QD1 ILE 77 OK 100 100 100 100 3.2-3.5 9324=82, 8746/8546=51...(9) Violated in 0 structures by 0.00 A. Peak 8507 from cnoeabs.peaks (3.56, 0.58, 13.39 ppm; 3.47 A): 2 out of 4 assignments used, quality = 0.98: HA THR 74 + QD1 ILE 77 OK 97 98 100 99 3.1-3.4 8497=85, 2338/3.2=47...(11) HA TRP 48 + QD1 ILE 77 OK 52 88 60 99 3.3-3.7 9319=58, 3.0/8509=50...(9) HA VAL 76 - QD1 ILE 77 far 0 61 0 - 6.4-6.5 HD2 PRO 43 - QD1 ILE 77 far 0 79 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 8508 from cnoeabs.peaks (3.16, 0.58, 13.39 ppm; 4.60 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.93: HB3 TRP 42 + QD1 ILE 77 OK 93 99 100 93 4.3-4.4 8117/9976=47...(7) HB2 TRP 42 - QD1 ILE 77 far 0 99 0 - 4.8-4.9 HB3 ASP 46 - QD1 ILE 77 far 0 100 0 - 6.3-6.8 HA LYS 52 - QD1 ILE 77 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 8509 from cnoeabs.peaks (2.78, 0.58, 13.39 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB2 TRP 48 + QD1 ILE 77 OK 99 100 100 99 2.3-3.7 9321=72, 1.8/9322=55...(7) HG2 GLN 81 - QD1 ILE 77 far 0 100 0 - 7.6-9.4 HE3 LYS 52 - QD1 ILE 77 far 0 87 0 - 8.2-10.0 HE3 LYS 84 - QD1 ILE 77 far 0 94 0 - 9.9-12.3 Violated in 1 structures by 0.00 A. Peak 8511 from cnoeabs.peaks (0.31, 3.40, 66.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + HA ILE 77 OK 100 100 100 100 3.0-3.6 8118=90, 2.1/8870=48...(11) QG2 VAL 76 - HA ILE 77 far 0 98 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 8512 from cnoeabs.peaks (0.77, 0.58, 13.39 ppm; 2.77 A): 2 out of 5 assignments used, quality = 0.98: QD1 ILE 23 + QD1 ILE 77 OK 93 94 100 99 1.9-2.1 8546=90, 2.1/10074=35...(17) QG2 ILE 23 + QD1 ILE 77 OK 65 75 100 86 2.3-2.7 625/8546=40...(14) HG2 LYS 52 - QD1 ILE 77 far 0 91 0 - 6.8-7.9 QG2 VAL 69 - QD1 ILE 77 far 0 100 0 - 7.4-7.6 QD1 ILE 67 - QD1 ILE 77 far 0 79 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8513 from cnoeabs.peaks (1.73, 0.58, 13.39 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 23 + QD1 ILE 77 OK 100 100 100 100 4.3-4.6 2.1/8546=96...(10) HB VAL 25 - QD1 ILE 77 far 0 93 0 - 8.8-9.2 HG LEU 55 - QD1 ILE 77 far 0 95 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8516 from cnoeabs.peaks (-0.34, 4.38, 55.64 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.80: QG2 ILE 77 + HA ASN 78 OK 80 97 100 83 3.5-3.6 9981=56, ~7109=33...(4) Violated in 0 structures by 0.00 A. Peak 8517 from cnoeabs.peaks (6.95, 3.79, 40.05 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.93: HZ PHE 99 + HB2 PHE 79 OK 93 93 100 100 2.0-2.3 9992/1.8=77, 10849=73...(15) Violated in 0 structures by 0.00 A. Peak 8518 from cnoeabs.peaks (2.14, 1.31, 17.65 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 94 + QB ALA 93 OK 99 100 100 99 3.0-3.7 10113=72, 1.8/10116=65...(8) HB3 GLU 94 - QB ALA 93 far 0 99 0 - 4.2-4.6 HG12 ILE 90 - QB ALA 93 far 0 100 0 - 7.5-8.3 Violated in 1 structures by 0.00 A. Peak 8520 from cnoeabs.peaks (7.42, 3.87, 58.54 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLY 97 + HA GLU 94 OK 100 100 100 100 3.1-3.8 10140=100, 10139/10095=35 HZ3 TRP 16 - HA GLU 94 far 0 93 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 8521 from cnoeabs.peaks (7.30, 3.47, 55.19 ppm; 3.83 A increased from 3.61 A): 2 out of 4 assignments used, quality = 0.92: QD PHE 99 + HA ALA 95 OK 80 100 95 85 3.0-4.3 10856/2.1=45...(6) QE PHE 79 + HA ALA 95 OK 57 100 65 88 3.0-4.1 10685/8522=52...(7) QE PHE 104 - HA ALA 95 far 0 98 0 - 4.5-5.4 HE22 GLN 86 - HA ALA 95 far 0 82 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8522 from cnoeabs.peaks (0.66, 3.47, 55.19 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.94: QD1 ILE 90 + HA ALA 95 OK 94 100 100 94 2.8-3.7 10124/2.1=65, 10681=64...(7) QG2 VAL 21 - HA ALA 95 far 0 71 0 - 7.4-9.1 QD2 LEU 12 - HA ALA 95 far 0 65 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 8523 from cnoeabs.peaks (1.32, 3.47, 55.19 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: HB3 LYS 98 + HA ALA 95 OK 99 99 100 100 2.3-4.0 10154=96, 1.8/10123=78...(4) QB ALA 93 - HA ALA 95 far 0 99 0 - 6.5-6.6 HG LEU 83 - HA ALA 95 far 0 75 0 - 6.6-8.6 HG3 LYS 88 - HA ALA 95 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 8526 from cnoeabs.peaks (0.62, 0.23, 22.37 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 12 + QG1 VAL 102 OK 100 100 100 100 1.9-2.6 8073=97, 10212/2.1=82...(20) QD1 ILE 77 - QG1 VAL 102 far 0 68 0 - 6.4-6.8 QD1 LEU 83 - QG1 VAL 102 far 0 93 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 8527 from cnoeabs.peaks (0.50, 0.23, 22.37 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 14 + QG1 VAL 102 OK 100 100 100 100 1.8-2.0 8095=99, 10854/8505=65...(13) QD2 LEU 51 - QG1 VAL 102 far 0 84 0 - 6.0-6.7 HG12 ILE 77 - QG1 VAL 102 far 0 100 0 - 7.0-7.3 HG3 LYS 98 - QG1 VAL 102 far 0 81 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 8528 from cnoeabs.peaks (1.14, 0.23, 22.37 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.98: HB VAL 14 + QG1 VAL 102 OK 98 98 100 100 2.5-3.1 2.1/8095=96...(9) HG2 LYS 13 - QG1 VAL 102 far 0 98 0 - 4.6-5.2 HG3 LYS 13 - QG1 VAL 102 far 0 98 0 - 5.6-6.4 HD3 LYS 98 - QG1 VAL 102 far 0 90 0 - 7.1-9.1 HB2 LYS 98 - QG1 VAL 102 far 0 99 0 - 8.5-9.3 HB2 LEU 51 - QG1 VAL 102 far 0 73 0 - 8.8-9.5 HG LEU 51 - QG1 VAL 102 far 0 85 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 8529 from cnoeabs.peaks (0.22, 0.23, 22.37 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 102 + QG1 VAL 102 OK 99 99 - 100 Peak 8530 from cnoeabs.peaks (8.64, 4.39, 61.97 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.92: H PHE 104 + HA VAL 103 OK 92 94 100 97 2.1-2.2 3.6=83, 10235/3.2=46...(8) H GLY 106 - HA VAL 103 far 0 92 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 8531 from cnoeabs.peaks (8.55, 1.87, 32.73 ppm; 4.04 A increased from 3.80 A): 1 out of 1 assignment used, quality = 0.98: H VAL 14 + HB VAL 103 OK 98 100 100 98 3.6-4.0 10234/2.1=64...(9) Violated in 0 structures by 0.00 A. Peak 8535 from cnoeabs.peaks (0.12, 3.81, 64.55 ppm; 4.51 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 15 + HB3 SER 105 OK 99 100 100 100 3.5-4.5 2.1/10253=91, 8830=70...(6) QD1 LEU 15 - HB2 SER 105 far 15 100 15 - 4.3-5.8 QB ALA 22 - HB3 SER 105 far 0 100 0 - 6.6-7.6 QB ALA 22 - HB2 SER 105 far 0 100 0 - 7.5-8.9 Violated in 1 structures by 0.00 A. Peak 8537 from cnoeabs.peaks (6.36, 1.15, 23.43 ppm; 5.70 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 39 + HG3 LYS 13 OK 99 100 100 99 4.9-5.7 11052=86, 8972/8540=71...(4) QE TYR 39 - HG2 LYS 13 far 0 100 0 - 6.0-6.7 Violated in 2 structures by 0.00 A. Peak 8538 from cnoeabs.peaks (0.86, 1.15, 23.43 ppm; 3.13 A): 2 out of 20 assignments used, quality = 0.87: QG2 VAL 103 + HG2 LYS 13 OK 72 75 100 96 2.8-3.1 10719=46, 2.1/8539=24...(21) QG1 VAL 103 + HG2 LYS 13 OK 54 100 55 98 2.8-3.5 2.1/10719=41...(19) QG2 ILE 11 - HG2 LYS 13 far 0 98 0 - 3.5-3.8 QG1 VAL 103 - HG3 LYS 13 far 0 100 0 - 4.0-4.6 QG2 VAL 103 - HG3 LYS 13 far 0 75 0 - 4.1-4.5 QG2 ILE 11 - HG3 LYS 13 far 0 98 0 - 4.3-5.1 QG2 VAL 25 - HG3 LYS 13 far 0 95 0 - 5.2-6.2 QG2 VAL 25 - HG2 LYS 13 far 0 95 0 - 5.8-6.2 QD1 LEU 12 - HG3 LYS 13 far 0 94 0 - 5.8-6.5 QD1 LEU 12 - HG2 LYS 13 far 0 94 0 - 5.8-6.2 QG2 VAL 102 - HG2 LYS 13 far 0 85 0 - 6.8-7.0 QD1 LEU 51 - HG3 LYS 13 far 0 100 0 - 7.4-8.4 QG1 VAL 69 - HG2 LYS 13 far 0 81 0 - 7.5-8.1 QG1 VAL 69 - HG3 LYS 13 far 0 81 0 - 7.7-8.5 QG2 VAL 102 - HG3 LYS 13 far 0 85 0 - 7.8-8.3 QD1 LEU 51 - HG2 LYS 13 far 0 100 0 - 8.2-8.7 HG LEU 15 - HG3 LYS 13 far 0 88 0 - 8.8-9.4 QD1 LEU 109 - HG2 LYS 13 far 0 88 0 - 9.1-19.1 HG LEU 15 - HG2 LYS 13 far 0 88 0 - 9.1-9.4 QD1 LEU 109 - HG3 LYS 13 far 0 88 0 - 9.2-18.8 Violated in 0 structures by 0.00 A. Peak 8539 from cnoeabs.peaks (1.88, 1.15, 23.43 ppm; 3.89 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 103 + HG2 LYS 13 OK 99 99 100 100 2.0-2.5 2.1/10719=57, 8586=49...(18) HB VAL 103 + HG3 LYS 13 OK 89 99 90 100 3.7-4.0 ~10719=55, 8586=47...(19) HB3 LEU 12 - HG2 LYS 13 far 0 96 0 - 5.6-5.9 HB3 LEU 12 - HG3 LYS 13 far 0 96 0 - 6.4-7.2 HB2 GLU 110 - HG3 LYS 13 far 0 98 0 - 9.7-25.2 HB2 GLU 110 - HG2 LYS 13 far 0 98 0 - 9.8-24.9 HG3 PRO 35 - HG3 LYS 13 far 0 88 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8540 from cnoeabs.peaks (0.19, 1.15, 23.43 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 24 + HG3 LYS 13 OK 99 100 100 99 3.1-3.5 8797/3.0=47, 8795/3.0=39...(15) QB ALA 24 - HG2 LYS 13 far 0 100 0 - 4.2-4.5 QG1 VAL 102 - HG2 LYS 13 far 0 70 0 - 4.6-5.2 QG1 VAL 102 - HG3 LYS 13 far 0 70 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 8541 from cnoeabs.peaks (7.31, 2.36, 42.84 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: H ASN 20 + HB3 LEU 17 OK 100 100 100 100 2.7-3.4 8115/1.8=94, 6237=75...(6) HE3 TRP 80 - HB3 LEU 17 far 0 100 0 - 8.2-9.5 QE PHE 104 - HB3 LEU 17 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 8542 from cnoeabs.peaks (2.41, 2.74, 41.20 ppm; 3.60 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.96: HG2 GLN 19 + HB3 ASP 18 OK 96 97 100 99 2.4-3.5 8544=95, 3.5/10305=32...(7) HG2 GLN 19 - HB2 ASP 18 far 0 97 0 - 3.8-5.1 HG3 GLN 19 - HB3 ASP 18 far 0 95 0 - 4.0-5.2 HB3 ASN 20 - HB3 ASP 18 far 0 65 0 - 4.9-8.1 HB3 ASN 20 - HB2 ASP 18 far 0 65 0 - 5.2-9.2 HG3 GLN 19 - HB2 ASP 18 far 0 95 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 8544 from cnoeabs.peaks (2.74, 2.39, 33.69 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.74: HB3 ASP 18 + HG2 GLN 19 OK 74 75 100 98 2.4-3.5 8542=93, 10305/3.5=32...(7) HB2 ASP 18 - HG2 GLN 19 far 0 75 0 - 3.8-5.1 HB3 ASP 18 - HG3 GLN 19 far 0 100 0 - 4.0-5.2 HB2 ASP 18 - HG3 GLN 19 far 0 100 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 8545 from cnoeabs.peaks (1.85, 2.26, 29.89 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.89: HB3 GLN 86 + HB2 GLN 86 OK 89 89 100 100 1.8-1.8 1.8=100 HB2 LEU 17 - HB2 GLN 19 far 0 100 0 - 3.8-6.1 HB VAL 76 - HB2 GLU 75 far 0 78 0 - 4.8-5.0 HB VAL 76 - HB3 GLU 75 far 0 77 0 - 6.0-6.2 HB3 LEU 12 - HB2 GLU 75 far 0 77 0 - 8.2-8.8 HB2 GLN 89 - HB2 GLN 86 far 0 100 0 - 8.8-10.3 HB3 ARG 44 - HB2 GLN 19 far 0 75 0 - 9.7-11.5 HB3 LEU 12 - HB3 GLU 75 far 0 77 0 - 9.9-10.5 HB2 GLN 89 - HB2 GLN 19 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 8546 from cnoeabs.peaks (0.60, 0.75, 13.70 ppm; 2.69 A): 1 out of 4 assignments used, quality = 0.93: QD1 ILE 77 + QD1 ILE 23 OK 93 96 100 96 1.9-2.1 8512=49, 10789/8303=30...(19) QD2 LEU 12 - QD1 ILE 23 far 0 82 0 - 4.3-4.6 QD2 LEU 12 - QD1 ILE 11 far 0 74 0 - 7.4-7.5 HB2 PRO 43 - QD1 ILE 23 far 0 95 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8547 from cnoeabs.peaks (9.29, 5.31, 52.61 ppm; 3.88 A): 1 out of 1 assignment used, quality = 0.97: H LEU 36 + HA ASP 26 OK 97 97 100 100 2.0-2.3 9152=85, 3.6/8549=54...(10) Violated in 0 structures by 0.00 A. Peak 8549 from cnoeabs.peaks (5.05, 5.31, 52.61 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 35 + HA ASP 26 OK 98 100 100 98 2.9-3.1 10941=85, 3.6/8547=45...(7) HA GLN 27 - HA ASP 26 far 0 93 0 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 8551 from cnoeabs.peaks (1.04, 0.68, 12.63 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 11 + QD1 ILE 28 OK 97 99 100 99 2.0-2.0 1.8/8552=57, 8763=54...(13) QG2 THR 33 + QD1 ILE 28 OK 92 92 100 100 2.8-2.8 9104=92, 9105/2.1=40...(15) QG2 THR 37 - QD1 ILE 28 far 0 57 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8552 from cnoeabs.peaks (1.41, 0.68, 12.63 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.99: HG13 ILE 11 + QD1 ILE 28 OK 99 99 100 100 2.9-3.0 8764=79, 10288/2.1=64...(14) HB2 LYS 88 - QD1 ILE 90 far 0 51 0 - 3.6-5.5 HG3 LYS 84 - QD1 ILE 90 far 0 31 0 - 8.9-10.9 QB ALA 3 - QD1 ILE 28 far 0 79 0 - 9.4-16.5 QB ALA 64 - QD1 ILE 28 far 0 59 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8554 from cnoeabs.peaks (8.52, 0.72, 20.00 ppm; 4.65 A increased from 4.14 A): 1 out of 2 assignments used, quality = 1.00: H ILE 28 + QG2 VAL 29 OK 100 100 100 100 4.6-4.6 6366/6375=71...(7) H SER 9 - QG2 VAL 29 far 0 95 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 8556 from cnoeabs.peaks (8.51, 1.02, 21.57 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.98: H ILE 28 + QG2 THR 33 OK 98 98 100 100 3.9-4.0 3.0/8221=81...(15) H SER 9 - QG2 THR 33 far 0 100 0 - 5.9-6.1 H HIS 7 - QG2 THR 33 far 0 73 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 8557 from cnoeabs.peaks (2.05, 3.65, 64.80 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.88: HG2 GLN 27 + HB3 SER 34 OK 88 88 100 100 2.7-2.9 8194/10350=69...(11) HG2 PRO 35 - HB3 SER 34 far 0 97 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 8559 from cnoeabs.peaks (1.95, 1.57, 27.00 ppm; 4.77 A): 2 out of 8 assignments used, quality = 0.95: HB3 GLN 27 + HG LEU 36 OK 90 90 100 100 4.3-4.3 8253/2.1=67, 9168/3.0=58...(20) HB2 GLU 54 + HG LEU 36 OK 52 100 65 79 4.6-5.0 9192/8262=78, 11013/1697=4 HB VAL 69 - HG LEU 12 far 0 42 0 - 5.6-5.9 HB2 GLN 72 - HG LEU 12 far 0 25 0 - 5.9-6.0 HB2 GLN 27 - HG LEU 36 far 0 93 0 - 5.9-6.0 HB3 GLU 101 - HG LEU 12 far 0 46 0 - 8.0-8.3 HB VAL 69 - HG LEU 36 far 0 96 0 - 8.5-8.8 HB3 LEU 70 - HG LEU 12 far 0 47 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8560 from cnoeabs.peaks (2.87, 1.57, 27.00 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + HG LEU 36 OK 100 100 100 100 3.1-4.4 1.8/1840=97, 8243/2.1=93...(15) HD3 ARG 66 - HG LEU 36 far 0 63 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 8563 from cnoeabs.peaks (6.83, 3.86, 49.50 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.75: HD1 TRP 42 + HD3 PRO 43 OK 75 100 100 75 4.4-4.5 11130/1.8=47...(3) HZ2 TRP 80 - HD3 PRO 43 far 0 95 0 - 4.9-5.9 Violated in 0 structures by 0.00 A. Peak 8564 from cnoeabs.peaks (8.54, 4.04, 58.78 ppm; 4.78 A increased from 4.50 A): 1 out of 1 assignment used, quality = 1.00: H GLU 56 + HA GLU 54 OK 100 100 100 100 4.4-4.7 6715/3.6=84, 6690/3.0=78...(4) Violated in 0 structures by 0.00 A. Peak 8566 from cnoeabs.peaks (-0.13, 0.43, 25.67 ppm; 2.79 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 70 + QD1 LEU 70 OK 85 85 100 100 1.9-2.1 2.1=100 QD2 LEU 70 - QD1 LEU 55 far 0 100 0 - 3.2-3.7 Violated in 0 structures by 0.00 A. Peak 8571 from cnoeabs.peaks (6.88, 4.19, 51.92 ppm; 5.05 A): 1 out of 3 assignments used, quality = 1.00: H ASP 65 + HA ALA 62 OK 100 100 100 100 4.5-4.6 8412/2.1=100...(7) H TRP 60 - HA ALA 62 far 0 100 0 - 7.5-7.6 H TRP 60 - HA ALA 57 far 0 48 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 8572 from cnoeabs.peaks (1.93, 4.19, 51.92 ppm; 4.85 A increased from 4.31 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLU 63 + HA ALA 62 OK 99 99 100 100 4.7-4.9 6823/6819=91...(7) HB2 GLU 56 + HA ALA 57 OK 41 41 100 100 4.4-4.7 8357/2.1=84, 6735/3.0=83...(7) HG3 GLU 56 - HA ALA 57 far 0 27 0 - 6.5-6.7 HB2 GLU 54 - HA ALA 57 far 0 37 0 - 7.5-8.1 HG3 GLU 56 - HA ALA 62 far 0 70 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 8573 from cnoeabs.peaks (2.10, 4.19, 51.92 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 1.00: HB2 GLU 63 + HA ALA 62 OK 100 100 100 100 4.5-4.7 9672=100, 6822/6819=91...(8) Violated in 0 structures by 0.00 A. Peak 8577 from cnoeabs.peaks (-0.14, 0.78, 22.09 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QG2 VAL 69 OK 100 100 100 100 3.4-3.8 2.1/11285=88...(11) Violated in 3 structures by 0.00 A. Peak 8578 from cnoeabs.peaks (2.69, 3.11, 36.95 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 87 + HB3 ASN 87 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASN 87 far 0 100 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 8580 from cnoeabs.peaks (2.29, 3.81, 55.20 ppm; 5.58 A): 3 out of 5 assignments used, quality = 1.00: HG2 GLN 72 + HA ALA 73 OK 100 100 100 100 3.5-3.6 7030/3.0=99, 9893/2.1=93...(14) HB3 GLN 72 + HA ALA 73 OK 99 99 100 100 5.6-5.7 2302/3.0=91...(14) HB2 GLU 75 + HA ALA 73 OK 92 93 100 99 5.1-5.3 7062/7055=71...(6) HB3 GLU 75 - HA ALA 73 far 0 94 0 - 6.7-6.9 HG3 GLU 101 - HA ALA 73 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8583 from cnoeabs.peaks (5.10, 2.37, 32.06 ppm; 5.43 A increased from 4.83 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 99 + HB2 PRO 100 OK 100 100 100 100 5.2-5.3 2778/3.0=98, 2776/3.0=98...(8) Violated in 0 structures by 0.00 A. Peak 8585 from cnoeabs.peaks (7.30, 0.23, 22.37 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 104 + QG1 VAL 102 OK 99 99 100 100 2.1-3.2 8817/8095=61...(20) QD PHE 99 + QG1 VAL 102 OK 40 100 40 100 4.2-4.9 10168/8505=70, 10916=58...(16) QE PHE 79 - QG1 VAL 102 far 0 100 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 8586 from cnoeabs.peaks (1.15, 1.87, 32.73 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: HG2 LYS 13 + HB VAL 103 OK 100 100 100 100 2.0-2.5 8539=52, 8538/2.1=50...(18) HG3 LYS 13 + HB VAL 103 OK 95 100 95 100 3.7-4.0 ~10719=56, 8539=47...(19) HB VAL 14 - HB VAL 103 far 0 81 0 - 5.6-6.1 HB2 LEU 12 - HB VAL 103 far 0 77 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 8587 from cnoeabs.peaks (4.26, 0.90, 21.00 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.78: HA VAL 102 + QG2 VAL 103 OK 78 93 100 84 3.4-3.7 3.5/2910=57...(4) HA3 GLY 106 - QG1 VAL 103 far 0 46 0 - 5.1-8.3 HA VAL 102 - QG1 VAL 103 far 0 54 0 - 5.4-5.5 HA3 GLY 106 - QG2 VAL 103 far 0 82 0 - 7.3-10.8 HA LEU 109 - QG1 VAL 103 far 0 64 0 - 7.8-15.6 HA ILE 28 - QG2 VAL 103 far 0 99 0 - 8.1-8.5 HA ALA 24 - QG1 VAL 103 far 0 62 0 - 8.4-8.9 HA ALA 24 - QG2 VAL 103 far 0 99 0 - 8.4-8.8 HA LEU 109 - QG2 VAL 103 far 0 100 0 - 9.3-18.1 HA ILE 28 - QG1 VAL 103 far 0 61 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8588 from cnoeabs.peaks (8.63, 0.90, 21.00 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.61: H PHE 104 + QG1 VAL 103 OK 61 63 100 96 2.0-3.1 4.3=64, 8530/3.2=54...(9) H PHE 104 - QG2 VAL 103 far 0 100 0 - 3.9-4.2 H GLY 106 - QG1 VAL 103 far 0 37 0 - 4.7-6.6 H GLY 106 - QG2 VAL 103 far 0 70 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 8589 from cnoeabs.peaks (8.56, 3.81, 64.55 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: H VAL 14 - HB2 SER 105 far 0 91 0 - 4.8-7.4 H VAL 14 - HB3 SER 105 far 0 91 0 - 4.9-6.4 Violated in 19 structures by 0.86 A. Peak 8595 from cnoeabs.peaks (0.82, 2.21, 45.42 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.82: QD1 LEU 17 + HB2 ASN 20 OK 82 97 95 89 2.8-4.5 474/8112=52...(6) QD2 LEU 17 - HB2 ASN 20 far 0 91 0 - 5.1-6.7 QG2 ILE 23 - HB2 ASN 20 far 0 93 0 - 7.5-7.9 QD1 LEU 109 - HB2 ASN 20 far 0 93 0 - 8.1-20.1 HG LEU 15 - HB2 ASN 20 far 0 93 0 - 9.2-10.6 HB2 LYS 84 - HB2 ASN 20 far 0 96 0 - 10.0-11.9 Violated in 1 structures by 0.01 A. Peak 8596 from cnoeabs.peaks (0.84, 2.45, 45.42 ppm; 5.01 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + HB3 ASN 20 OK 99 100 100 99 2.1-4.0 8595/1.8=87...(6) QD2 LEU 17 + HB3 ASN 20 OK 88 100 95 93 4.1-6.0 ~8595=68, 10830/10406=50...(6) QD1 LEU 109 - HB3 ASN 20 far 0 100 0 - 6.9-19.5 QG2 ILE 23 - HB3 ASN 20 far 0 71 0 - 8.1-9.1 HG LEU 15 - HB3 ASN 20 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 8602 from cnoeabs.peaks (2.78, 2.78, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 48 + HB2 TRP 48 OK 100 100 - 100 Peak 8603 from cnoeabs.peaks (2.78, 3.39, 29.31 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HB3 TRP 48 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 52 - HB3 TRP 48 far 0 92 0 - 6.4-8.8 Violated in 0 structures by 0.00 A. Peak 8604 from cnoeabs.peaks (3.58, 3.39, 29.31 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA THR 74 - HB3 TRP 48 far 0 65 0 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 8605 from cnoeabs.peaks (3.58, 3.58, 62.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 48 + HA TRP 48 OK 100 100 - 100 Peak 8612 from cnoeabs.peaks (8.06, 8.05, 53.92 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8616 from cnoeabs.peaks (9.74, 7.16, 127.26 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8620 from cnoeabs.peaks (3.39, 3.39, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 48 + HB3 TRP 48 OK 100 100 - 100 Peak 8621 from cnoeabs.peaks (3.39, 2.78, 29.31 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HB2 TRP 48 OK 100 100 100 100 1.8-1.8 1.8=100 HA ILE 77 - HB2 TRP 48 far 0 100 0 - 6.9-8.4 HB3 PHE 40 - HB2 TRP 48 far 0 100 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 8622 from cnoeabs.peaks (3.58, 2.78, 29.31 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 48 + HB2 TRP 48 OK 100 100 100 100 2.5-3.0 3.0=100 HA THR 74 - HB2 TRP 48 far 0 65 0 - 4.1-5.5 Violated in 0 structures by 0.00 A. Peak 8624 from cnoeabs.peaks (3.41, 3.58, 62.67 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.96: HB3 TRP 48 + HA TRP 48 OK 96 96 100 100 2.5-3.0 3.0=100 HB3 PHE 40 - HA TRP 48 far 0 98 0 - 6.8-7.1 HA ILE 77 - HA TRP 48 far 0 99 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 8625 from cnoeabs.peaks (2.79, 3.58, 62.67 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: HB2 TRP 48 + HA TRP 48 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 52 - HA TRP 48 far 0 95 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 8626 from cnoeabs.peaks (6.70, 2.78, 29.31 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 48 + HB2 TRP 48 OK 100 100 100 100 2.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 8627 from cnoeabs.peaks (7.30, 2.78, 29.31 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.82: HE3 TRP 48 + HB2 TRP 48 OK 82 82 100 100 2.4-4.0 4.2=100 HZ2 TRP 48 - HB2 TRP 48 far 0 91 0 - 6.1-6.4 HZ3 TRP 42 - HB2 TRP 48 far 0 63 0 - 6.6-6.9 HH2 TRP 42 - HB2 TRP 48 far 0 88 0 - 7.7-8.2 HE3 TRP 80 - HB2 TRP 48 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 8628 from cnoeabs.peaks (7.58, 2.78, 29.31 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: H GLN 49 + HB2 TRP 48 OK 99 99 100 100 2.4-3.7 4.6=100 HD21 ASN 78 - HB2 TRP 48 far 0 96 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 8629 from cnoeabs.peaks (8.42, 2.78, 29.31 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: H TRP 48 + HB2 TRP 48 OK 100 100 100 100 2.3-2.7 4.0=100 H ASN 78 - HB2 TRP 48 far 0 73 0 - 6.9-8.4 H ALA 73 - HB2 TRP 48 far 0 57 0 - 7.2-8.5 H ASP 53 - HB2 TRP 48 far 0 65 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 8630 from cnoeabs.peaks (6.70, 3.39, 29.31 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 8631 from cnoeabs.peaks (7.28, 3.39, 29.31 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: * HE3 TRP 48 + HB3 TRP 48 OK 99 99 100 100 2.4-4.0 4.2=100 HZ2 TRP 48 - HB3 TRP 48 far 0 63 0 - 6.1-6.4 HH2 TRP 42 - HB3 TRP 48 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 8632 from cnoeabs.peaks (7.57, 3.39, 29.31 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: H GLN 49 + HB3 TRP 48 OK 100 100 100 100 2.3-3.7 4.6=100 H GLU 75 - HB3 TRP 48 far 0 75 0 - 7.5-9.5 HD21 ASN 78 - HB3 TRP 48 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 8633 from cnoeabs.peaks (8.42, 3.39, 29.31 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: H TRP 48 + HB3 TRP 48 OK 100 100 100 100 2.3-2.8 4.0=100 H ASN 78 - HB3 TRP 48 far 0 65 0 - 7.0-9.4 H ASP 53 - HB3 TRP 48 far 0 73 0 - 7.1-9.1 H ALA 73 - HB3 TRP 48 far 0 65 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (9.51, 6.70, 125.35 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (3.39, 6.70, 125.35 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.8-3.9 3.9=100 HA ILE 77 - HD1 TRP 48 far 0 100 0 - 7.7-8.1 HB3 PHE 40 - HD1 TRP 48 far 0 100 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.8-3.9 3.9=100 HE3 LYS 52 - HD1 TRP 48 far 0 92 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (9.51, 7.32, 114.28 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (10.44, 7.19, 127.30 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.57, 7.30, 120.80 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.5 4.2=100 HA TRP 48 - HE3 TRP 48 far 0 50 0 - 4.7-4.8 HA THR 74 - HE3 TRP 48 far 0 38 0 - 6.5-7.5 HA ILE 67 - HE3 TRP 48 far 0 51 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8649 from cnoeabs.peaks (10.44, 7.46, 114.23 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8650 from cnoeabs.peaks (9.86, 9.85, 82.91 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8651 from cnoeabs.peaks (3.80, 9.42, 79.62 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 8652 from cnoeabs.peaks (3.78, 7.68, 119.93 ppm; 6.00 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-2.9 4.2=100 HA TRP 80 - HE3 TRP 16 far 0 100 0 - 6.2-6.8 HB2 SER 105 - HE3 TRP 16 far 0 71 0 - 7.1-10.2 HB3 SER 105 - HE3 TRP 16 far 0 69 0 - 7.2-8.8 HB2 PHE 79 - HE3 TRP 16 far 0 98 0 - 8.2-9.3 HA ALA 73 - HE3 TRP 16 far 0 71 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8653 from cnoeabs.peaks (3.13, 7.68, 119.93 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HE3 TRP 16 OK 100 100 100 100 4.1-4.2 4.2=100 HB3 PHE 99 - HE3 TRP 16 far 0 95 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (3.39, 7.27, 120.40 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.0 4.2=100 HB3 PHE 40 - HE3 TRP 48 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (2.78, 7.27, 120.40 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.0 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 78 92 85 100 4.9-5.8 9444/2.5=84, ~9440=76...(14) HB2 PHE 10 - HE3 TRP 60 far 0 27 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8656 from cnoeabs.peaks (2.95, 7.30, 120.80 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.99: * HB2 TRP 60 + HE3 TRP 60 OK 98 98 100 100 4.0-4.0 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 51 51 100 100 4.0-5.2 9440/2.5=98, 9439/4.3=83...(16) Violated in 0 structures by 0.00 A. Peak 8659 from cnoeabs.peaks (0.84, 4.19, 69.34 ppm; 4.92 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 6 + HB THR 5 OK 99 100 100 99 4.3-4.9 8660/33=81, 6032/40=81...(6) QG2 VAL 6 - HB THR 5 far 0 100 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 8660 from cnoeabs.peaks (0.85, 4.33, 61.50 ppm; 4.01 A increased from 3.21 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 6 + HA THR 5 OK 98 100 100 98 3.7-3.9 6032/6027=79...(6) QG2 VAL 6 - HA THR 5 far 0 99 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 8661 from cnoeabs.peaks (1.99, 4.33, 61.50 ppm; 4.66 A increased from 4.39 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 6 + HA THR 5 OK 100 100 100 100 4.3-4.6 6031/6027=90...(6) Violated in 0 structures by 0.00 A. Peak 8666 from cnoeabs.peaks (1.11, 4.10, 61.82 ppm; 5.14 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.84: QG2 THR 5 + HA VAL 6 OK 84 84 100 100 4.3-5.1 3.2/8669=77, ~40=58...(9) QG2 THR 8 - HA VAL 6 far 0 87 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 8667 from cnoeabs.peaks (3.03, 4.10, 61.82 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.94: HB3 HIS 7 + HA VAL 6 OK 94 98 100 97 4.3-4.7 8681/50=64, 3.0/8670=59...(5) Violated in 1 structures by 0.00 A. Peak 8668 from cnoeabs.peaks (3.10, 4.10, 61.82 ppm; 5.70 A increased from 5.37 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 7 + HA VAL 6 OK 95 100 95 100 4.5-5.8 1.8/8667=98, 3.0/8670=82...(5) Violated in 1 structures by 0.01 A. Peak 8669 from cnoeabs.peaks (4.33, 4.10, 61.82 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: HA THR 5 + HA VAL 6 OK 100 100 100 100 4.3-4.5 6027/3.0=90, 8660/3.2=68...(8) HA ALA 3 - HA VAL 6 far 0 100 0 - 6.4-10.9 Violated in 3 structures by 0.00 A. Peak 8670 from cnoeabs.peaks (4.69, 4.10, 61.82 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.93: HA HIS 7 + HA VAL 6 OK 93 100 95 99 4.4-5.2 3.0/8667=72, 3.0/8668=54...(7) Violated in 1 structures by 0.01 A. Peak 8673 from cnoeabs.peaks (1.09, 0.84, 20.73 ppm; 3.11 A): 0 out of 6 assignments used, quality = 0.00: QG2 THR 8 - QG2 VAL 6 far 0 100 0 - 3.6-4.1 QG2 THR 8 - QG1 VAL 6 far 0 100 0 - 3.9-5.3 HB VAL 14 - QG1 VAL 103 far 0 37 0 - 5.6-6.0 HG12 ILE 11 - QG1 VAL 103 far 0 36 0 - 6.9-7.3 HG12 ILE 11 - QG1 VAL 6 far 0 60 0 - 9.2-12.7 HG12 ILE 11 - QG2 VAL 6 far 0 61 0 - 9.9-11.3 Violated in 20 structures by 0.51 A. Peak 8675 from cnoeabs.peaks (8.07, 4.68, 56.25 ppm; 3.01 A): 1 out of 1 assignment used, quality = 0.96: * H THR 8 + HA HIS 7 OK 96 100 100 96 2.2-2.9 6049=93, 6051/3.0=25...(5) Violated in 0 structures by 0.00 A. Peak 8676 from cnoeabs.peaks (8.48, 4.68, 56.25 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.99: * H HIS 7 + HA HIS 7 OK 99 99 100 100 2.3-2.9 3.0=100 H ALA 22 - HA TRP 16 poor 13 54 65 37 4.3-5.4 4.3/10988=32, 11195/8833=7 H SER 9 - HA HIS 7 far 0 91 0 - 4.6-5.2 H ILE 28 - HA HIS 7 far 0 71 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 8677 from cnoeabs.peaks (6.96, 4.68, 56.25 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.58: H LEU 17 + HA TRP 16 OK 38 38 100 100 2.1-2.2 3.6=100 * HD2 HIS 7 + HA HIS 7 OK 33 100 40 84 2.4-4.8 4.6=59, 11223/3.0=54...(4) QE PHE 41 - HA TRP 16 far 0 74 0 - 7.8-8.4 HD22 ASN 108 - HA TRP 16 far 0 74 0 - 9.0-17.0 HE22 GLN 19 - HA TRP 16 far 0 58 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 8678 from cnoeabs.peaks (0.84, 4.68, 56.25 ppm; 4.01 A increased from 3.57 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 6 + HA HIS 7 OK 90 100 95 95 3.7-4.9 49/8670=47, 8681/3.0=44...(9) QG1 VAL 6 + HA HIS 7 OK 86 100 95 91 3.7-4.2 3.2/8670=42, ~8681=29...(9) QD1 LEU 17 - HA TRP 16 far 0 74 0 - 4.8-5.6 QD2 LEU 17 - HA TRP 16 far 0 75 0 - 5.0-5.6 HG LEU 15 - HA TRP 16 far 0 75 0 - 5.6-6.0 QG2 ILE 23 - HA TRP 16 far 0 38 0 - 6.6-7.2 QD1 LEU 109 - HA TRP 16 far 0 75 0 - 6.8-15.5 QG2 VAL 102 - HA TRP 16 far 0 75 0 - 9.3-10.1 QG1 VAL 103 - HA TRP 16 far 0 52 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8679 from cnoeabs.peaks (0.82, 3.10, 30.75 ppm; 5.28 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 6 + HB2 HIS 7 OK 93 98 95 100 4.3-5.4 8681/1.8=86, 50/8668=62...(9) QG1 VAL 6 - HB2 HIS 7 far 5 94 5 - 5.3-6.0 Violated in 1 structures by 0.01 A. Peak 8681 from cnoeabs.peaks (0.84, 3.04, 30.75 ppm; 4.88 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 6 + HB3 HIS 7 OK 99 100 100 99 4.1-4.8 50/8667=74, 8679/1.8=68...(9) QG1 VAL 6 - HB3 HIS 7 far 5 100 5 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 8684 from cnoeabs.peaks (3.65, 4.59, 61.25 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.21: HB3 SER 9 + HA THR 8 OK 21 100 25 84 4.4-5.7 4.0/6060=73, ~10280=29...(4) HB2 SER 9 - HA THR 8 far 0 100 0 - 4.7-5.7 HA2 GLY 30 - HA THR 8 far 0 70 0 - 6.2-6.4 HB3 SER 34 - HA THR 8 far 0 100 0 - 7.7-7.8 Violated in 15 structures by 0.77 A. Peak 8686 from cnoeabs.peaks (5.01, 1.08, 21.11 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 27 + QG2 THR 8 OK 95 96 100 99 3.6-3.9 3.0/8031=72, 6351/105=55...(9) HA SER 34 - QG2 THR 8 far 0 59 0 - 7.2-7.3 HA PRO 35 - QG2 THR 8 far 0 68 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8687 from cnoeabs.peaks (0.74, 4.59, 61.25 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 29 - HA THR 8 far 0 98 0 - 4.8-4.9 QG2 VAL 29 - HA THR 8 far 0 96 0 - 4.8-4.9 QD1 ILE 11 - HA THR 8 far 0 84 0 - 7.6-7.8 Violated in 20 structures by 0.51 A. Peak 8688 from cnoeabs.peaks (0.83, 4.08, 69.80 ppm; 4.77 A increased from 4.24 A): 2 out of 2 assignments used, quality = 0.96: QG2 VAL 6 + HB THR 8 OK 92 100 100 92 2.4-4.8 8690/2.1=89, 10821/96=18, 59=11 QG1 VAL 6 + HB THR 8 OK 53 98 75 72 2.4-4.9 ~8690=62, 10821/96=14...(4) Violated in 0 structures by 0.00 A. Peak 8689 from cnoeabs.peaks (0.72, 4.08, 69.80 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 29 - HB THR 8 far 0 100 0 - 5.7-5.7 QG1 VAL 29 - HB THR 8 far 0 79 0 - 6.0-6.1 Violated in 20 structures by 1.18 A. Peak 8690 from cnoeabs.peaks (0.83, 1.08, 21.11 ppm; 4.02 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.47: QG2 VAL 6 + QG2 THR 8 OK 47 100 95 50 3.6-4.1 8688/2.1=34, ~8688=13 QG1 VAL 6 - QG2 THR 8 far 5 98 5 - 3.9-5.3 QG2 ILE 11 - QG2 THR 8 far 0 92 0 - 7.9-8.0 QG2 VAL 25 - QG2 THR 8 far 0 96 0 - 8.5-8.8 QD1 LEU 51 - QG2 THR 8 far 0 84 0 - 9.0-9.4 QD1 LEU 12 - QG2 THR 8 far 0 96 0 - 10.0-10.3 Violated in 1 structures by 0.01 A. Peak 8691 from cnoeabs.peaks (1.61, 1.08, 21.11 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.91: HB ILE 28 + QG2 THR 8 OK 91 98 100 93 3.8-4.0 6359/105=51, 4.5/8022=40...(8) QB ALA 62 - QG2 THR 8 far 0 75 0 - 6.5-6.9 HD2 LYS 58 - QG2 THR 8 far 0 97 0 - 6.6-6.9 HD3 LYS 31 - QG2 THR 8 far 0 95 0 - 7.6-10.9 HB ILE 11 - QG2 THR 8 far 0 87 0 - 8.2-8.4 HD2 LYS 31 - QG2 THR 8 far 0 95 0 - 8.8-11.0 Violated in 3 structures by 0.00 A. Peak 8693 from cnoeabs.peaks (2.19, 1.08, 21.11 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 27 + QG2 THR 8 OK 100 100 100 100 4.3-4.5 1.8/8032=91, 3.0/8031=79...(10) HB2 PRO 35 - QG2 THR 8 far 0 100 0 - 9.6-9.8 Violated in 2 structures by 0.00 A. Peak 8694 from cnoeabs.peaks (7.03, 4.08, 69.80 ppm; 5.45 A increased from 4.59 A): 1 out of 1 assignment used, quality = 0.35: QD PHE 10 + HB THR 8 OK 35 98 100 36 5.0-5.4 2.2/8021=29...(3) Violated in 0 structures by 0.00 A. Peak 8695 from cnoeabs.peaks (8.18, 4.08, 69.80 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: H VAL 6 - HB THR 8 far 0 65 0 - 6.0-8.5 H PHE 10 - HB THR 8 far 0 100 0 - 6.7-6.8 H VAL 29 - HB THR 8 far 0 95 0 - 7.3-7.4 Violated in 20 structures by 1.76 A. Peak 8697 from cnoeabs.peaks (7.04, 4.47, 57.99 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 10 + HA SER 9 OK 97 100 100 97 2.8-3.2 6075/6069=75...(8) HD21 ASN 68 - HA SER 9 far 0 98 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 8698 from cnoeabs.peaks (6.95, 4.47, 57.99 ppm; 4.83 A): 1 out of 8 assignments used, quality = 0.45: H LEU 17 + HA VAL 21 OK 45 48 100 95 2.5-3.7 8841=80, 4.8/8705=57...(4) HD22 ASN 108 - HA SER 107 far 15 98 15 - 3.0-8.1 HD2 HIS 7 - HA SER 9 far 10 100 10 - 3.2-10.3 QE PHE 41 - HA VAL 21 far 3 60 5 - 4.5-6.2 HD2 HIS 7 - HA SER 4 far 0 88 0 - 6.3-13.4 HD22 ASN 108 - HA VAL 21 far 0 67 0 - 8.8-19.0 HE21 GLN 72 - HA SER 9 far 0 100 0 - 9.2-9.7 H LEU 17 - HA SER 107 far 0 76 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 8700 from cnoeabs.peaks (7.25, 3.65, 64.29 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 10 - HB3 SER 9 far 0 100 0 - 6.0-6.7 QE PHE 10 - HB2 SER 9 far 0 100 0 - 6.1-6.6 HZ3 TRP 60 - HB3 SER 9 far 0 77 0 - 7.9-8.7 HZ3 TRP 60 - HB2 SER 9 far 0 77 0 - 7.9-8.5 HH2 TRP 60 - HB2 SER 9 far 0 99 0 - 8.2-8.8 HH2 TRP 60 - HB3 SER 9 far 0 99 0 - 8.3-9.2 Violated in 20 structures by 0.96 A. Peak 8701 from cnoeabs.peaks (7.04, 3.65, 64.29 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: QD PHE 10 - HB3 SER 9 far 0 100 0 - 4.4-5.6 QD PHE 10 - HB2 SER 9 far 0 100 0 - 4.4-5.3 HD21 ASN 68 - HB2 SER 9 far 0 93 0 - 7.2-8.7 HD21 ASN 68 - HB3 SER 9 far 0 93 0 - 7.3-9.5 HE22 GLN 72 - HB3 SER 9 far 0 85 0 - 9.9-11.9 HE22 GLN 72 - HB2 SER 9 far 0 85 0 - 9.9-11.1 Violated in 20 structures by 0.35 A. Peak 8702 from cnoeabs.peaks (5.30, 3.65, 64.29 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.94: HA PHE 10 + HB2 SER 9 OK 94 95 100 100 4.0-4.4 3.0/6070=55...(16) HA PHE 10 - HB3 SER 9 far 0 95 0 - 4.9-5.7 HA ASP 26 - HB2 SER 9 far 0 99 0 - 9.0-9.5 HA ASP 26 - HB3 SER 9 far 0 99 0 - 9.8-11.0 Violated in 3 structures by 0.00 A. Peak 8703 from cnoeabs.peaks (5.33, 4.47, 57.99 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: HA PHE 10 + HA SER 9 OK 98 98 100 100 4.5-4.5 3.0/6069=95, 3.7/8697=67...(12) HA VAL 14 - HA VAL 21 far 0 44 0 - 6.0-6.5 HA ASP 26 - HA SER 9 far 0 92 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 8704 from cnoeabs.peaks (1.62, 4.47, 57.99 ppm; 4.27 A increased from 3.60 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 28 + HA SER 9 OK 100 100 100 100 4.1-4.1 9031=100, 8710/6069=58...(21) HB ILE 11 - HA SER 9 far 0 98 0 - 8.7-8.8 HB2 ARG 44 - HA VAL 21 far 0 68 0 - 9.0-9.4 HB3 LYS 13 - HA VAL 21 far 0 58 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8705 from cnoeabs.peaks (0.81, 4.47, 57.99 ppm; 3.86 A): 1 out of 19 assignments used, quality = 0.36: QD1 LEU 17 + HA VAL 21 OK 36 55 100 65 2.8-3.9 8126/10310=30...(3) QD1 LEU 109 - HA SER 107 poor 16 78 20 - 3.8-7.1 QG1 VAL 6 - HA SER 9 far 0 79 0 - 4.0-8.1 QG2 VAL 6 - HA SER 9 far 0 87 0 - 4.9-7.5 QD2 LEU 17 - HA VAL 21 far 0 46 0 - 5.0-5.4 QG2 ILE 28 - HA SER 9 far 0 73 0 - 5.2-5.2 QG2 ILE 23 - HA VAL 21 far 0 65 0 - 5.3-5.7 QD2 LEU 17 - HA SER 107 far 0 74 0 - 5.8-12.9 QG1 VAL 6 - HA SER 4 far 0 65 0 - 6.2-7.5 HG LEU 15 - HA SER 107 far 0 78 0 - 6.2-11.2 HG LEU 15 - HA VAL 21 far 0 49 0 - 6.3-6.9 QD2 LEU 36 - HA SER 9 far 0 87 0 - 6.9-7.1 QG2 VAL 6 - HA SER 4 far 0 72 0 - 7.0-8.3 QD1 LEU 109 - HA VAL 21 far 0 49 0 - 7.1-17.7 QG2 ILE 11 - HA SER 9 far 0 63 0 - 7.6-7.7 QG2 VAL 69 - HA SER 9 far 0 68 0 - 7.8-7.9 QD1 LEU 17 - HA SER 107 far 0 85 0 - 7.9-14.6 QG2 VAL 25 - HA SER 9 far 0 71 0 - 9.6-9.7 QD1 LEU 12 - HA VAL 21 far 0 43 0 - 9.6-10.1 Violated in 2 structures by 0.00 A. Peak 8706 from cnoeabs.peaks (0.68, 4.47, 57.99 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.59: QG2 VAL 21 + HA VAL 21 OK 59 59 100 100 2.2-2.4 3.2=100 QD1 ILE 28 - HA SER 9 far 0 100 0 - 4.4-4.6 QD1 ILE 90 - HA VAL 21 far 0 59 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 8711 from cnoeabs.peaks (1.98, 5.32, 56.62 ppm; 4.74 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLN 27 + HA PHE 10 OK 100 100 100 100 4.5-4.7 3.0/8045=86, 4.6/8176=61...(12) HB2 GLN 27 + HA PHE 10 OK 99 99 100 100 4.2-4.4 3.0/8045=86...(11) HB VAL 69 - HA PHE 10 far 0 98 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 8712 from cnoeabs.peaks (1.62, 5.32, 56.62 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 28 + HA PHE 10 OK 100 100 100 100 4.3-4.5 9034=93, 6359/8176=83...(14) HB ILE 11 - HA PHE 10 far 0 98 0 - 4.9-5.0 HD2 LYS 58 - HA PHE 10 far 0 100 0 - 8.7-9.1 HB2 ARG 66 - HA PHE 10 far 0 77 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 8713 from cnoeabs.peaks (1.27, 5.32, 56.62 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 28 + HA PHE 10 OK 100 100 100 100 2.7-2.9 9042=99, 6361/8176=86...(18) HB2 LYS 13 - HA PHE 10 far 0 69 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 8714 from cnoeabs.peaks (0.97, 5.32, 56.62 ppm; 4.31 A increased from 3.83 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + HA PHE 10 OK 99 100 100 100 4.1-4.3 8756/6081=80...(8) HG13 ILE 28 + HA PHE 10 OK 97 97 100 100 4.1-4.2 1.8/9042=71...(13) QG2 THR 37 - HA PHE 10 far 0 79 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 8715 from cnoeabs.peaks (0.88, 5.32, 56.62 ppm; 4.60 A increased from 4.33 A): 1 out of 8 assignments used, quality = 0.98: QG1 VAL 69 + HA PHE 10 OK 98 98 100 100 4.3-4.5 9803=98, 8452/3.0=84...(11) QG2 ILE 11 - HA PHE 10 far 0 79 0 - 5.3-5.3 QG2 VAL 25 - HA PHE 10 far 0 71 0 - 6.4-6.5 QG1 VAL 6 - HA PHE 10 far 0 63 0 - 6.8-10.4 QD1 LEU 12 - HA PHE 10 far 0 69 0 - 7.4-7.8 QG2 VAL 103 - HA PHE 10 far 0 96 0 - 7.5-7.9 QD1 LEU 51 - HA PHE 10 far 0 88 0 - 7.7-8.0 QG1 VAL 103 - HA PHE 10 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8716 from cnoeabs.peaks (0.80, 5.32, 56.62 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 36 + HA PHE 10 OK 99 100 100 99 4.2-4.4 8238/3.7=69, 9161=46...(11) QD1 ILE 11 - HA PHE 10 far 0 79 0 - 4.5-4.6 QG2 ILE 28 - HA PHE 10 far 0 98 0 - 5.3-5.4 QG2 VAL 69 - HA PHE 10 far 0 96 0 - 6.1-6.3 HB3 LEU 55 - HA PHE 10 far 0 84 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8717 from cnoeabs.peaks (0.68, 5.32, 56.62 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 28 + HA PHE 10 OK 100 100 100 100 4.0-4.3 9047=98, 790/3.0=93...(15) Violated in 0 structures by 0.00 A. Peak 8718 from cnoeabs.peaks (0.90, 2.66, 41.66 ppm; 3.59 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 69 + HB3 PHE 10 OK 100 100 100 100 2.2-2.6 8452=100, 8453/1.8=77...(11) QG1 VAL 69 - HB3 ASP 65 far 0 72 0 - 5.2-5.7 QD1 LEU 51 - HB3 PHE 10 far 0 61 0 - 6.0-6.3 QG2 ILE 67 - HB3 ASP 65 far 0 72 0 - 7.4-7.4 QG2 VAL 103 - HB3 PHE 10 far 0 100 0 - 7.8-8.2 QD1 LEU 51 - HB3 ASP 65 far 0 37 0 - 8.6-9.0 QG2 ILE 67 - HB3 PHE 10 far 0 100 0 - 9.8-10.2 QG1 VAL 103 - HB3 PHE 10 far 0 87 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 8719 from cnoeabs.peaks (0.78, 2.66, 41.66 ppm; 4.07 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 36 + HB3 PHE 10 OK 99 99 100 100 3.7-4.0 8238/2.5=78...(10) QG2 VAL 69 + HB3 PHE 10 OK 95 100 95 100 4.0-4.2 2.1/8452=88, 9807=87...(8) QG2 VAL 69 - HB3 ASP 65 far 0 73 0 - 5.0-5.4 HB3 LEU 55 - HB3 ASP 65 far 0 69 0 - 6.0-6.7 QD1 ILE 11 - HB3 PHE 10 far 0 97 0 - 6.0-6.0 QD2 LEU 36 - HB3 ASP 65 far 0 70 0 - 6.6-6.9 QD1 ILE 67 - HB3 ASP 65 far 0 60 0 - 7.1-7.3 HB3 LEU 55 - HB3 PHE 10 far 0 99 0 - 7.2-7.8 QG2 ILE 28 - HB3 PHE 10 far 0 100 0 - 7.3-7.4 QD1 ILE 23 - HB3 PHE 10 far 0 84 0 - 9.4-9.8 QG2 ILE 90 - HE2 LYS 84 far 0 56 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 8720 from cnoeabs.peaks (0.97, 2.82, 41.66 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.48: HG3 LYS 52 + HE3 LYS 52 OK 48 56 100 86 2.2-3.1 3.8=63, 2.9/1585=26...(8) QG1 VAL 25 - HB2 PHE 10 far 0 100 0 - 4.2-4.4 HG13 ILE 28 - HB2 PHE 10 far 0 91 0 - 6.7-6.8 QG2 THR 74 - HE3 LYS 52 far 0 87 0 - 7.0-9.7 QG2 THR 37 - HB2 PHE 10 far 0 90 0 - 7.8-8.1 QG1 VAL 76 - HE3 LYS 84 far 0 47 0 - 9.5-11.5 QG1 VAL 14 - HE3 LYS 84 far 0 57 0 - 9.7-11.8 QG2 THR 37 - HE3 LYS 52 far 0 77 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.14 ppm; 5.36 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 36 + QD PHE 10 OK 95 95 100 100 4.0-4.2 2.1/8238=100, 8241=86...(15) QG2 THR 5 - QD PHE 10 far 0 100 0 - 7.0-11.9 HG3 ARG 66 - QD PHE 10 far 0 100 0 - 7.7-8.5 HG LEU 51 - QD PHE 10 far 0 88 0 - 7.8-8.4 HG3 LYS 13 - QD PHE 10 far 0 96 0 - 8.9-9.7 HG2 LYS 13 - QD PHE 10 far 0 96 0 - 9.4-9.9 HB2 LEU 51 - QD PHE 10 far 0 77 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (0.98, 7.04, 131.14 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + QD PHE 10 OK 100 100 100 100 2.8-3.0 8968=100, 8950/2.5=83...(13) QG2 THR 37 - QD PHE 10 far 0 94 0 - 5.3-5.6 HG13 ILE 28 - QD PHE 10 far 0 85 0 - 6.3-6.4 QG2 THR 33 - QD PHE 10 far 0 61 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (0.84, 7.04, 131.14 ppm; 5.29 A increased from 4.23 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 25 + QD PHE 10 OK 100 100 100 100 5.1-5.3 2.1/8968=100, ~8950=74...(7) QG2 VAL 6 - QD PHE 10 far 10 100 10 - 5.0-8.4 QG1 VAL 6 - QD PHE 10 poor 6 100 25 24 4.5-8.7 8688/8694=17...(4) QD1 LEU 51 - QD PHE 10 far 0 97 0 - 5.7-6.0 QG2 ILE 11 - QD PHE 10 far 0 99 0 - 6.5-6.6 QD1 LEU 12 - QD PHE 10 far 0 100 0 - 6.6-7.0 QG2 VAL 102 - QD PHE 10 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.14 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + QD PHE 10 OK 100 100 100 100 1.9-2.1 8238=100, 8237/2.2=94...(17) QG2 VAL 69 + QD PHE 10 OK 59 99 60 100 4.3-4.5 9793=78, 9807/2.5=70...(9) HB3 LEU 55 - QD PHE 10 far 0 93 0 - 5.8-6.5 QD1 ILE 11 - QD PHE 10 far 0 89 0 - 6.2-6.4 QG2 ILE 28 - QD PHE 10 far 0 100 0 - 6.4-6.6 QG1 VAL 29 - QD PHE 10 far 0 65 0 - 8.4-8.6 QD1 ILE 67 - QD PHE 10 far 0 97 0 - 9.0-9.5 QD1 ILE 23 - QD PHE 10 far 0 69 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8727 from cnoeabs.peaks (7.25, 2.82, 41.66 ppm; 4.45 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 10 + HB2 PHE 10 OK 100 100 100 100 4.4-4.4 4.4=100 HZ3 TRP 80 - HE3 LYS 84 poor 18 45 40 - 3.3-5.9 HE3 TRP 48 - HE3 LYS 52 far 0 78 0 - 4.9-5.8 HH2 TRP 42 - HE3 LYS 84 far 0 60 0 - 7.0-10.3 HH2 TRP 60 - HB2 PHE 10 far 0 100 0 - 7.4-7.8 HZ3 TRP 60 - HB2 PHE 10 far 0 75 0 - 7.7-8.1 HE22 GLN 86 - HE3 LYS 84 far 0 65 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 8728 from cnoeabs.peaks (7.25, 2.66, 41.66 ppm; 4.83 A): 2 out of 9 assignments used, quality = 1.00: QE PHE 10 + HB3 PHE 10 OK 100 100 100 100 4.4-4.4 4.4=100 QE PHE 10 + HB3 ASP 65 OK 73 73 100 100 3.3-4.4 ~8423=68, 8383/8373=64...(12) HZ3 TRP 80 - HE2 LYS 84 poor 6 31 20 - 4.0-6.6 HH2 TRP 60 - HB3 PHE 10 far 0 100 0 - 6.9-7.2 HH2 TRP 42 - HE2 LYS 84 far 0 42 0 - 7.2-10.4 HZ3 TRP 60 - HB3 ASP 65 far 0 47 0 - 7.4-7.9 HZ3 TRP 60 - HB3 PHE 10 far 0 75 0 - 7.8-8.1 HH2 TRP 60 - HB3 ASP 65 far 0 71 0 - 8.3-8.7 HE22 GLN 86 - HE2 LYS 84 far 0 46 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8729 from cnoeabs.peaks (8.51, 5.32, 56.62 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: H ILE 28 + HA PHE 10 OK 99 99 100 100 2.6-2.7 8176=98, 6351/8045=73...(19) H SER 9 - HA PHE 10 far 0 100 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 8730 from cnoeabs.peaks (9.16, 5.32, 56.62 ppm; 5.20 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.97: H GLN 27 + HA PHE 10 OK 97 98 100 100 4.8-5.0 2.9/8045=94, 4.5/8176=73...(9) H LEU 12 - HA PHE 10 far 0 100 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (0.81, 7.25, 130.98 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.92: QD2 LEU 36 + QE PHE 10 OK 92 92 100 100 1.9-2.1 8237=93, 8238/2.2=86...(21) QG2 VAL 6 - QE PHE 10 lone 2 77 30 9 3.3-7.5 8688/8021=6, ~8723=2 QG1 VAL 6 - QE PHE 10 lone 1 68 30 6 3.1-7.6 8688/8021=4, 8723/2.2=1 QG2 VAL 69 - QE PHE 10 far 0 76 0 - 5.2-5.5 QG2 VAL 25 - QE PHE 10 far 0 60 0 - 6.4-6.7 QG2 ILE 28 - QE PHE 10 far 0 81 0 - 7.2-7.4 QD1 LEU 12 - QE PHE 10 far 0 62 0 - 8.1-8.5 QD1 ILE 67 - QE PHE 10 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8735 from cnoeabs.peaks (8.52, 0.85, 17.61 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: H ILE 28 - QG2 ILE 11 far 0 100 0 - 6.2-6.3 H VAL 14 - QG2 ILE 11 far 0 88 0 - 6.5-6.6 H SER 9 - QG2 ILE 11 far 0 97 0 - 8.1-8.3 Violated in 20 structures by 1.49 A. Peak 8736 from cnoeabs.peaks (8.37, 0.85, 17.61 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.88: H VAL 103 + QG2 ILE 11 OK 88 100 100 88 3.6-4.0 4.0/8055=57, 3.5/8061=56 H ALA 73 - QG2 ILE 11 far 0 97 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 8737 from cnoeabs.peaks (8.18, 0.85, 17.61 ppm; 5.80 A increased from 4.64 A): 1 out of 3 assignments used, quality = 0.99: H PHE 10 + QG2 ILE 11 OK 99 99 100 100 5.6-5.7 8043/8762=89...(10) H VAL 29 - QG2 ILE 11 far 0 98 0 - 8.1-8.3 H LEU 70 - QG2 ILE 11 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8738 from cnoeabs.peaks (8.87, 1.05, 27.04 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: H LYS 13 - HG12 ILE 11 far 0 93 0 - 7.8-8.1 Violated in 20 structures by 3.09 A. Peak 8739 from cnoeabs.peaks (8.85, 0.85, 17.61 ppm; 4.97 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.83: H LYS 13 + QG2 ILE 11 OK 83 100 100 83 4.8-5.0 6108/6098=75, 6113/8055=30 H GLU 101 - QG2 ILE 11 far 0 100 0 - 6.9-7.5 H SER 105 - QG2 ILE 11 far 0 99 0 - 8.8-9.5 H LEU 15 - QG2 ILE 11 far 0 59 0 - 9.6-10.1 Violated in 3 structures by 0.00 A. Peak 8741 from cnoeabs.peaks (8.52, 1.05, 27.04 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H ILE 28 + HG12 ILE 11 OK 100 100 100 100 4.7-4.8 8742/1.8=88, 8743/2.1=85...(10) H SER 9 - HG12 ILE 11 far 0 99 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 8742 from cnoeabs.peaks (8.52, 1.42, 27.04 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: H ILE 28 + HG13 ILE 11 OK 100 100 100 100 3.7-3.8 8743/2.1=76...(11) H SER 9 - HG13 ILE 11 far 0 98 0 - 6.8-7.0 H VAL 14 - HG LEU 17 far 0 37 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8743 from cnoeabs.peaks (8.52, 0.77, 13.56 ppm; 4.43 A increased from 4.17 A): 1 out of 6 assignments used, quality = 1.00: H ILE 28 + QD1 ILE 11 OK 100 100 100 100 4.3-4.4 8742/2.1=71, 8741/2.1=63...(13) H SER 9 - QD1 ILE 11 far 0 98 0 - 6.5-6.7 H ASP 46 - QD1 ILE 23 far 0 95 0 - 7.6-7.8 H VAL 14 - QD1 ILE 23 far 0 79 0 - 7.6-8.0 H VAL 14 - QD1 ILE 11 far 0 87 0 - 8.3-8.5 H GLU 56 - QD1 ILE 23 far 0 77 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8744 from cnoeabs.peaks (8.40, 0.75, 13.70 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.96: H TRP 48 + QD1 ILE 23 OK 96 98 100 98 3.1-3.4 3.0/9318=68, 3.6/8303=61...(8) H ALA 73 - QD1 ILE 23 far 0 92 0 - 5.6-5.8 H VAL 103 - QD1 ILE 11 far 0 74 0 - 6.0-6.5 H ASP 53 - QD1 ILE 23 far 0 96 0 - 6.8-7.8 H VAL 103 - QD1 ILE 23 far 0 82 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 8746 from cnoeabs.peaks (6.70, 0.75, 13.70 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 48 + QD1 ILE 23 OK 100 100 100 100 3.8-4.1 8478/8493=82, 9325=82...(9) HE22 GLN 27 - QD1 ILE 11 far 0 94 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 8753 from cnoeabs.peaks (4.26, 1.42, 27.04 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.99: HA ILE 28 + HG13 ILE 11 OK 99 99 100 100 4.4-4.5 8221/9106=98...(8) HA LEU 109 - HG LEU 17 far 0 49 0 - 7.5-19.2 HA VAL 102 - HG13 ILE 11 far 0 92 0 - 8.2-8.7 HA3 GLY 106 - HG LEU 17 far 0 33 0 - 8.4-13.9 HA VAL 29 - HG13 ILE 11 far 0 82 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 8754 from cnoeabs.peaks (4.26, 1.05, 27.04 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 28 + HG12 ILE 11 OK 100 100 100 100 5.3-5.5 4.1/8763=92, 768/8766=91...(7) HA VAL 102 - HG12 ILE 11 far 0 95 0 - 7.5-7.9 HA VAL 29 - HG12 ILE 11 far 0 87 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 8755 from cnoeabs.peaks (2.34, 1.42, 27.04 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.38: HB3 LEU 17 + HG LEU 17 OK 38 38 100 100 2.5-2.7 3.0=100 HB2 ASP 26 - HG13 ILE 11 poor 19 93 20 - 3.7-3.9 HB3 ASP 26 - HG13 ILE 11 far 0 97 0 - 3.8-4.4 HB2 GLU 101 - HG13 ILE 11 far 0 96 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 8757 from cnoeabs.peaks (1.16, 1.63, 42.55 ppm; 4.65 A): 2 out of 5 assignments used, quality = 0.92: HG2 LYS 13 + HB ILE 11 OK 83 99 100 84 4.0-4.4 8803/187=45, ~8804=30...(7) HG3 LYS 13 + HB ILE 11 OK 51 99 60 86 4.3-5.0 8787/8984=35...(7) HB2 LEU 12 - HB ILE 11 far 0 90 0 - 5.6-5.7 QD1 LEU 36 - HB ILE 11 far 0 99 0 - 8.2-8.5 HB VAL 14 - HB ILE 11 far 0 65 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8758 from cnoeabs.peaks (1.18, 4.57, 58.90 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 12 + HA ILE 11 OK 100 100 100 100 4.3-4.4 6103/6096=94, 8783=88...(4) HG2 LYS 13 - HA ILE 11 far 0 71 0 - 6.0-6.3 HG3 LYS 13 - HA ILE 11 far 0 71 0 - 6.6-7.4 QD1 LEU 36 - HA ILE 11 far 0 73 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 8759 from cnoeabs.peaks (1.86, 1.63, 42.55 ppm; 5.49 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 103 + HB ILE 11 OK 99 100 100 99 4.9-5.5 8055/2.1=97...(4) HB3 LEU 12 - HB ILE 11 far 0 100 0 - 5.6-5.8 Violated in 1 structures by 0.00 A. Peak 8760 from cnoeabs.peaks (1.87, 4.57, 58.90 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 12 + HA ILE 11 OK 99 100 100 99 4.4-4.6 6104/6096=95, 1.8/8758=82 HB VAL 103 - HA ILE 11 far 0 100 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 8761 from cnoeabs.peaks (0.67, 1.63, 42.55 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: QD1 ILE 28 - HB ILE 11 far 0 99 0 - 4.5-4.6 Violated in 20 structures by 0.90 A. Peak 8762 from cnoeabs.peaks (0.67, 0.85, 17.61 ppm; 3.54 A increased from 2.98 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 28 + QG2 ILE 11 OK 97 99 100 98 3.4-3.4 8763/165=59, 8552/3.2=56...(10) QG2 VAL 21 - QG2 ILE 11 far 0 87 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8763 from cnoeabs.peaks (0.67, 1.05, 27.04 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 28 + HG12 ILE 11 OK 97 98 100 100 2.0-2.0 8552/1.8=78, 8762/165=57...(14) Violated in 0 structures by 0.00 A. Peak 8764 from cnoeabs.peaks (0.68, 1.42, 27.04 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 28 + HG13 ILE 11 OK 100 100 100 100 2.9-3.0 8552=99, 2.1/10288=74...(14) QG2 VAL 21 - HG LEU 17 far 0 41 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 8766 from cnoeabs.peaks (1.26, 1.05, 27.04 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.98: HG12 ILE 28 + HG12 ILE 11 OK 98 99 100 100 2.7-2.8 10288/1.8=88...(15) Violated in 0 structures by 0.00 A. Peak 8768 from cnoeabs.peaks (0.49, 1.18, 43.12 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.69: QD2 LEU 51 + HB2 LEU 12 OK 69 96 100 72 4.3-4.8 11169/10842=60...(5) QG2 VAL 14 - HB2 LEU 12 far 0 99 0 - 5.2-5.4 HG12 ILE 77 - HB2 LEU 12 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 8769 from cnoeabs.peaks (0.23, 1.18, 43.12 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB2 LEU 12 OK 100 100 100 100 3.8-4.8 8526/3.1=88, 8771/1.8=68...(14) QB ALA 24 - HB2 LEU 12 far 0 75 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 8770 from cnoeabs.peaks (0.47, 1.86, 43.12 ppm; 5.64 A): 3 out of 4 assignments used, quality = 0.94: QG2 VAL 14 + HB3 LEU 12 OK 80 81 100 99 4.3-4.5 8070/3.0=93, 8792/4.5=59...(4) QD2 LEU 15 + HB2 LEU 17 OK 57 57 100 99 4.3-4.6 ~10210=67, 8823/4.0=56...(10) QD2 LEU 51 + HB3 LEU 12 OK 25 100 30 85 5.6-6.0 8768/1.8=81, 1487/3.1=18 HG12 ILE 77 - HB3 LEU 12 far 0 84 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8771 from cnoeabs.peaks (0.23, 1.86, 43.12 ppm; 5.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB3 LEU 12 OK 100 100 100 100 2.3-3.5 8526/3.1=95, 8769/1.8=92...(13) QB ALA 24 - HB3 LEU 12 far 0 68 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 8772 from cnoeabs.peaks (0.22, 0.85, 23.88 ppm; 4.10 A increased from 3.45 A): 2 out of 6 assignments used, quality = 0.95: QB ALA 24 + QG2 VAL 25 OK 85 85 100 100 4.0-4.1 8149=88, 2.1/8779=83...(13) QG1 VAL 102 + QD1 LEU 12 OK 65 100 65 100 3.8-4.5 8073/2.1=81, ~10212=57...(15) QB ALA 24 - QD1 LEU 12 far 0 88 0 - 4.6-4.8 QB ALA 24 - QD1 LEU 51 far 0 78 0 - 5.0-5.4 QG1 VAL 102 - QG2 VAL 25 far 0 98 0 - 5.2-6.1 QG1 VAL 102 - QD1 LEU 51 far 0 93 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 8773 from cnoeabs.peaks (2.29, 1.18, 43.12 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 72 + HB2 LEU 12 OK 99 99 100 100 3.1-3.4 8774/1.8=90, 8076/3.1=90...(15) HB3 GLN 72 - HB2 LEU 12 far 0 100 0 - 5.7-6.0 HB2 ASP 26 - HB2 LEU 12 far 0 65 0 - 7.3-7.6 HB2 GLU 75 - HB2 LEU 12 far 0 96 0 - 8.8-9.5 HG3 GLU 101 - HB2 LEU 12 far 0 100 0 - 9.0-9.6 HG2 GLU 101 - HB2 LEU 12 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 8774 from cnoeabs.peaks (2.28, 1.86, 43.12 ppm; 4.63 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLN 72 + HB3 LEU 12 OK 98 98 100 100 3.2-3.5 8076/3.1=83, 8775/3.1=76...(16) HB2 GLN 19 - HB2 LEU 17 far 4 78 5 - 3.8-6.1 HB3 GLN 72 - HB3 LEU 12 far 0 100 0 - 5.4-5.6 HG3 GLU 101 - HB3 LEU 12 far 0 100 0 - 8.0-8.3 HB2 GLU 75 - HB3 LEU 12 far 0 99 0 - 8.2-8.8 HG2 GLU 101 - HB3 LEU 12 far 0 100 0 - 8.2-8.5 HG2 GLN 89 - HB2 LEU 17 far 0 54 0 - 9.7-14.9 HB3 GLU 75 - HB3 LEU 12 far 0 99 0 - 9.9-10.5 HG2 GLN 96 - HB3 LEU 12 far 0 96 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8775 from cnoeabs.peaks (2.28, 0.85, 23.88 ppm; 3.86 A): 1 out of 16 assignments used, quality = 0.98: HG2 GLN 72 + QD1 LEU 12 OK 98 98 100 100 2.8-3.1 8076/2.1=81, 1.8/9868=66...(18) HG3 GLU 54 - QD1 LEU 51 far 0 82 0 - 4.4-5.2 HG2 GLN 72 - QG2 VAL 25 far 0 95 0 - 5.2-5.6 HB3 GLN 72 - QD1 LEU 12 far 0 100 0 - 5.4-5.6 HG3 GLU 54 - QG2 VAL 25 far 0 89 0 - 6.5-7.5 HG2 GLN 72 - QD1 LEU 51 far 0 89 0 - 6.8-7.1 HB2 GLU 75 - QD1 LEU 12 far 0 99 0 - 7.0-7.4 HB3 GLN 72 - QG2 VAL 25 far 0 99 0 - 7.5-7.9 HB3 GLU 75 - QD1 LEU 12 far 0 99 0 - 8.4-8.9 HB3 GLN 49 - QD1 LEU 51 far 0 66 0 - 8.6-8.7 HG3 GLU 54 - QD1 LEU 12 far 0 92 0 - 8.8-9.7 HB3 GLN 72 - QD1 LEU 51 far 0 94 0 - 9.0-9.3 HG3 GLU 101 - QD1 LEU 12 far 0 100 0 - 9.0-9.3 HG2 GLN 49 - QD1 LEU 51 far 0 86 0 - 9.5-9.6 HG2 GLU 101 - QD1 LEU 12 far 0 100 0 - 9.5-9.7 HB2 GLU 75 - QG2 VAL 25 far 0 96 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8776 from cnoeabs.peaks (2.62, 0.63, 25.54 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLN 72 + QD2 LEU 12 OK 99 99 100 100 3.3-3.6 9881=97, 1.8/8076=97...(16) HG3 GLU 75 - QD2 LEU 12 far 0 70 0 - 5.8-6.1 HB3 PHE 10 - QD2 LEU 12 far 0 63 0 - 7.5-7.7 HE2 LYS 13 - QD2 LEU 12 far 0 82 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 8777 from cnoeabs.peaks (1.75, 0.63, 25.54 ppm; 4.46 A increased from 4.20 A): 1 out of 5 assignments used, quality = 0.78: HB ILE 23 + QD2 LEU 12 OK 78 85 100 92 4.0-4.2 8930=50, 4.4/10846=42...(6) HG12 ILE 23 - QD2 LEU 12 far 0 79 0 - 5.9-6.4 HB2 GLN 96 - QD2 LEU 12 far 0 84 0 - 8.6-10.9 HG LEU 55 - QD2 LEU 12 far 0 100 0 - 8.7-9.3 HB3 LEU 36 - QD2 LEU 12 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 8779 from cnoeabs.peaks (4.25, 0.85, 23.88 ppm; 3.57 A): 1 out of 16 assignments used, quality = 0.98: HA ALA 24 + QG2 VAL 25 OK 98 99 100 100 3.4-3.5 8148=97, 2.1/8149=55...(8) HA ALA 24 - QD1 LEU 51 far 0 94 0 - 4.1-4.5 HA ALA 24 - QD1 LEU 12 far 0 100 0 - 4.5-4.7 HA VAL 102 - QD1 LEU 12 far 0 99 0 - 5.3-5.6 HA ALA 47 - QD1 LEU 51 far 0 78 0 - 6.2-6.4 HA SER 38 - QG2 VAL 25 far 0 96 0 - 6.9-7.2 HA VAL 102 - QG2 VAL 25 far 0 97 0 - 7.0-7.3 HA SER 38 - QD1 LEU 51 far 0 91 0 - 7.0-7.3 HB THR 74 - QD1 LEU 12 far 0 87 0 - 7.2-7.4 HA ALA 47 - QG2 VAL 25 far 0 85 0 - 7.2-7.5 HA ALA 47 - QD1 LEU 12 far 0 88 0 - 7.2-7.7 HA SER 38 - QD1 LEU 12 far 0 99 0 - 8.7-8.9 HB THR 74 - QG2 VAL 25 far 0 84 0 - 9.3-9.7 HA VAL 102 - QD1 LEU 51 far 0 92 0 - 9.3-9.8 HB THR 74 - QD1 LEU 51 far 0 77 0 - 9.4-9.9 HA ILE 28 - QG2 VAL 25 far 0 99 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 8780 from cnoeabs.peaks (4.18, 0.63, 25.54 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 72 + QD2 LEU 12 OK 100 100 100 100 4.3-4.5 9878=100, 3.0/8075=89...(14) Violated in 0 structures by 0.00 A. Peak 8781 from cnoeabs.peaks (3.80, 1.53, 26.71 ppm; 5.25 A): 1 out of 6 assignments used, quality = 0.99: HA ALA 73 + HG LEU 12 OK 99 99 100 100 4.3-4.6 8490/2.1=99, 8489/2.1=99...(13) HB3 SER 105 - HG LEU 109 far 5 98 5 - 5.2-15.3 HB2 SER 105 - HG LEU 109 far 0 98 0 - 5.7-16.3 HB2 SER 105 - HG LEU 12 far 0 99 0 - 9.8-12.5 HB3 SER 105 - HG LEU 12 far 0 99 0 - 9.9-11.4 HB3 TRP 16 - HG LEU 109 far 0 85 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 8782 from cnoeabs.peaks (5.37, 0.85, 23.88 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.98: HG1 THR 37 + QG2 VAL 25 OK 88 99 100 89 2.6-3.6 8955/8779=46...(6) HG1 THR 37 + QD1 LEU 51 OK 85 94 100 91 2.7-4.0 3.0/8257=72...(3) HG1 THR 37 - QD1 LEU 12 far 0 100 0 - 5.2-5.9 HA VAL 14 - QD1 LEU 12 far 0 100 0 - 5.4-5.8 HA VAL 14 - QG2 VAL 25 far 0 99 0 - 6.8-7.1 HA VAL 14 - QD1 LEU 51 far 0 94 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 8783 from cnoeabs.peaks (4.58, 1.18, 43.12 ppm; 5.11 A): 1 out of 4 assignments used, quality = 1.00: HA ILE 11 + HB2 LEU 12 OK 100 100 100 100 4.3-4.4 8758=100, 6096/6103=97...(4) HA ASN 71 - HB2 LEU 12 far 0 93 0 - 9.0-9.2 HA ASP 65 - HB2 LEU 12 far 0 79 0 - 9.1-9.4 HB THR 37 - HB2 LEU 12 far 0 96 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 8785 from cnoeabs.peaks (7.76, 0.63, 25.54 ppm; 4.71 A increased from 4.44 A): 1 out of 3 assignments used, quality = 1.00: H GLN 72 + QD2 LEU 12 OK 100 100 100 100 4.5-4.7 9877=92, 7003/8488=85...(10) H VAL 102 - QD2 LEU 12 far 0 100 0 - 5.0-5.5 HD22 ASN 71 - QD2 LEU 12 far 0 82 0 - 8.4-8.8 Violated in 3 structures by 0.00 A. Peak 8786 from cnoeabs.peaks (7.95, 0.63, 25.54 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: H VAL 76 + QD2 LEU 12 OK 100 100 100 100 4.2-4.6 2406/8072=96...(5) HE21 GLN 96 - QD2 LEU 12 far 0 73 0 - 7.3-9.0 H GLN 96 - QD2 LEU 12 far 0 93 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8787 from cnoeabs.peaks (8.98, 1.15, 23.43 ppm; 4.84 A increased from 4.30 A): 2 out of 6 assignments used, quality = 0.95: H ASP 26 + HG3 LYS 13 OK 94 96 100 97 4.0-4.9 8982=65, 8976/4.9=45...(9) H ASP 26 + HG2 LYS 13 OK 28 96 30 95 4.7-5.3 8982/1.8=53, 8976/4.9=45...(8) H ILE 11 - HG3 LYS 13 far 0 95 0 - 6.4-7.2 H ILE 11 - HG2 LYS 13 far 0 95 0 - 6.5-7.0 H SER 34 - HG3 LYS 13 far 0 82 0 - 8.5-8.8 H SER 34 - HG2 LYS 13 far 0 82 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 8789 from cnoeabs.peaks (4.69, 1.15, 23.43 ppm; 4.69 A increased from 4.42 A): 2 out of 5 assignments used, quality = 0.86: HA LEU 12 + HG2 LYS 13 OK 72 100 100 72 4.1-4.5 6111/4.9=60...(3) HA LEU 12 + HG3 LYS 13 OK 50 100 60 84 4.2-5.1 6111/4.9=60...(3) HA SER 105 - HG2 LYS 13 far 0 93 0 - 7.5-8.9 HA SER 105 - HG3 LYS 13 far 0 93 0 - 8.3-9.6 HA LEU 36 - HG3 LYS 13 far 0 84 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 8790 from cnoeabs.peaks (2.32, 1.15, 23.43 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.94: HB2 ASP 26 + HG3 LYS 13 OK 88 100 100 88 3.6-4.0 8791/3.0=51, 4.0/8787=38...(7) HB2 ASP 26 + HG2 LYS 13 OK 53 100 60 88 4.1-4.9 8791/3.0=51...(7) HB3 ASP 26 - HG3 LYS 13 far 0 100 0 - 5.2-5.6 HB3 ASP 26 - HG2 LYS 13 far 0 100 0 - 5.8-6.6 HG2 GLN 72 - HG2 LYS 13 far 0 82 0 - 8.9-9.2 HG2 GLN 72 - HG3 LYS 13 far 0 82 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 8791 from cnoeabs.peaks (2.32, 1.48, 28.30 ppm; 5.40 A increased from 4.32 A): 1 out of 4 assignments used, quality = 0.82: HB2 ASP 26 + HD3 LYS 13 OK 82 100 100 82 4.4-5.5 8790/3.0=52...(4) HB3 ASP 26 - HD3 LYS 13 far 0 100 0 - 5.7-6.8 HB2 ASP 26 - HD2 LYS 13 far 0 100 0 - 6.0-6.7 HB3 ASP 26 - HD2 LYS 13 far 0 100 0 - 7.4-8.2 Violated in 2 structures by 0.01 A. Peak 8794 from cnoeabs.peaks (0.86, 1.31, 33.70 ppm; 5.07 A increased from 4.51 A): 2 out of 11 assignments used, quality = 0.99: QG1 VAL 103 + HB2 LYS 13 OK 99 99 100 100 4.6-5.1 8796/1.8=97, ~10719=65...(17) QG2 VAL 25 + HB2 LYS 13 OK 30 97 40 77 5.0-5.4 8149/8795=51...(3) QD1 LEU 12 - HB2 LYS 13 far 10 96 10 - 5.1-5.5 QG2 VAL 103 - HB2 LYS 13 far 0 70 0 - 5.2-5.5 QG2 ILE 11 - HB2 LYS 13 far 0 99 0 - 5.6-5.9 QD1 LEU 51 - HB2 LYS 13 far 0 100 0 - 7.1-7.5 HG LEU 15 - HB2 LYS 13 far 0 92 0 - 7.4-8.1 QG2 VAL 102 - HB2 LYS 13 far 0 90 0 - 7.4-7.6 QG1 VAL 69 - HB2 LYS 13 far 0 75 0 - 8.1-8.6 QD1 LEU 109 - HB2 LYS 13 far 0 92 0 - 8.7-18.7 QD1 LEU 17 - HB2 LYS 13 far 0 85 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8795 from cnoeabs.peaks (0.19, 1.31, 33.70 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 24 + HB2 LYS 13 OK 100 100 100 100 2.0-2.2 8797/1.8=91, 10866=87...(14) QG1 VAL 102 - HB2 LYS 13 far 4 71 5 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 8796 from cnoeabs.peaks (0.87, 1.60, 33.70 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.95: QG1 VAL 103 + HB3 LYS 13 OK 95 100 95 100 3.4-4.1 10718=59, 2.1/10714=57...(18) QG2 VAL 103 - HB3 LYS 13 far 0 82 0 - 4.6-5.1 QG2 ILE 11 - HB3 LYS 13 far 0 95 0 - 5.8-6.2 QD1 LEU 12 - HB3 LYS 13 far 0 90 0 - 6.1-6.4 QG2 VAL 25 - HB3 LYS 13 far 0 91 0 - 6.4-6.7 HG LEU 15 - HB3 LYS 13 far 0 82 0 - 6.5-6.7 QG2 VAL 102 - HB3 LYS 13 far 0 79 0 - 7.3-7.6 QD1 LEU 109 - HB3 LYS 13 far 0 82 0 - 7.8-17.3 QD1 LEU 51 - HB3 LYS 13 far 0 99 0 - 8.5-8.9 QD1 LEU 17 - HB3 LYS 13 far 0 73 0 - 9.1-10.1 QG1 VAL 69 - HB3 LYS 13 far 0 87 0 - 9.2-9.6 QD2 LEU 17 - HB3 LYS 13 far 0 85 0 - 9.9-10.5 Violated in 4 structures by 0.01 A. Peak 8797 from cnoeabs.peaks (0.19, 1.60, 33.70 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 24 + HB3 LYS 13 OK 100 100 100 100 2.9-3.5 8540/3.0=76, 8795/1.8=66...(14) QG1 VAL 102 - HB3 LYS 13 far 0 65 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 8798 from cnoeabs.peaks (1.87, 1.48, 28.30 ppm; 3.82 A): 2 out of 8 assignments used, quality = 1.00: HB VAL 103 + HD2 LYS 13 OK 100 100 100 100 2.2-3.6 10713=40, 10714/3.8=38...(21) HB VAL 103 + HD3 LYS 13 OK 100 100 100 100 2.6-3.9 10713=40, 10714/3.8=38...(20) HB3 LEU 12 - HD2 LYS 13 far 0 100 0 - 7.2-8.2 HB2 GLU 110 - HD3 LYS 13 far 0 87 0 - 7.4-23.0 HB3 LEU 12 - HD3 LYS 13 far 0 100 0 - 7.5-8.3 HB3 GLU 110 - HD3 LYS 13 far 0 61 0 - 8.1-21.8 HB2 GLU 110 - HD2 LYS 13 far 0 87 0 - 8.1-22.4 HB3 GLU 110 - HD2 LYS 13 far 0 61 0 - 8.9-21.2 Violated in 0 structures by 0.00 A. Peak 8799 from cnoeabs.peaks (0.86, 1.48, 28.30 ppm; 3.20 A): 3 out of 20 assignments used, quality = 1.00: QG1 VAL 103 + HD2 LYS 13 OK 97 99 100 98 2.0-3.0 10832/3.0=33, 10717=32...(22) QG1 VAL 103 + HD3 LYS 13 OK 97 99 100 98 2.0-3.2 10832/3.0=33, 10717=32...(19) QG2 VAL 103 + HD3 LYS 13 OK 27 70 40 96 3.0-4.0 10719/3.0=35...(20) QG2 VAL 103 - HD2 LYS 13 far 0 70 0 - 3.5-4.5 QG2 ILE 11 - HD3 LYS 13 far 0 99 0 - 4.2-4.9 QG2 ILE 11 - HD2 LYS 13 far 0 99 0 - 5.0-5.7 QD1 LEU 109 - HD2 LYS 13 far 0 92 0 - 7.0-17.0 HG LEU 15 - HD2 LYS 13 far 0 92 0 - 7.1-7.6 QD1 LEU 12 - HD2 LYS 13 far 0 96 0 - 7.3-7.8 QG2 VAL 25 - HD3 LYS 13 far 0 97 0 - 7.4-8.0 QG2 VAL 102 - HD2 LYS 13 far 0 90 0 - 7.5-8.6 QG2 VAL 25 - HD2 LYS 13 far 0 97 0 - 7.5-7.9 QD1 LEU 12 - HD3 LYS 13 far 0 96 0 - 7.7-8.0 QD1 LEU 109 - HD3 LYS 13 far 0 92 0 - 7.7-17.8 QG2 VAL 102 - HD3 LYS 13 far 0 90 0 - 8.1-9.0 HG LEU 15 - HD3 LYS 13 far 0 92 0 - 8.7-9.1 QG1 VAL 69 - HD3 LYS 13 far 0 75 0 - 9.3-9.7 QG1 VAL 69 - HD2 LYS 13 far 0 75 0 - 9.6-10.2 QD1 LEU 51 - HD3 LYS 13 far 0 100 0 - 9.6-10.4 QD1 LEU 51 - HD2 LYS 13 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8800 from cnoeabs.peaks (0.20, 1.48, 28.30 ppm; 5.19 A increased from 4.61 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 24 + HD2 LYS 13 OK 100 100 100 100 4.3-5.0 8540/3.0=89, 8802/3.0=76...(8) QB ALA 24 + HD3 LYS 13 OK 65 100 65 100 4.8-5.5 8540/3.0=89, 8802/3.0=76...(8) QG1 VAL 102 - HD2 LYS 13 poor 17 79 35 63 5.1-6.3 10220/5.8=34, ~11266=34...(5) QG1 VAL 102 - HD3 LYS 13 far 0 79 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 8801 from cnoeabs.peaks (0.86, 2.60, 41.15 ppm; 4.50 A increased from 3.60 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 103 + HE2 LYS 13 OK 100 100 100 100 3.8-4.4 10832=100, 10833/1.8=72...(14) QG2 VAL 103 - HE2 LYS 13 far 0 75 0 - 5.2-6.0 QG2 ILE 11 - HE2 LYS 13 far 0 98 0 - 6.0-7.0 HG LEU 15 - HE2 LYS 13 far 0 88 0 - 6.2-8.2 QD1 LEU 109 - HE2 LYS 13 far 0 88 0 - 6.3-16.3 QG2 VAL 25 - HE2 LYS 13 far 0 95 0 - 7.5-8.4 QD1 LEU 12 - HE2 LYS 13 far 0 94 0 - 7.7-8.8 QG2 VAL 102 - HE2 LYS 13 far 0 85 0 - 9.1-10.3 QD1 LEU 17 - HE2 LYS 13 far 0 81 0 - 9.4-11.4 QD1 LEU 51 - HE2 LYS 13 far 0 100 0 - 9.5-10.4 QD2 LEU 17 - HE2 LYS 13 far 0 91 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 8802 from cnoeabs.peaks (0.20, 2.60, 41.15 ppm; 4.65 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + HE2 LYS 13 OK 99 100 100 100 3.5-4.7 8807/1.8=73, 10316=69...(9) QG1 VAL 102 - HE2 LYS 13 far 0 90 0 - 6.7-8.2 Violated in 1 structures by 0.00 A. Peak 8803 from cnoeabs.peaks (0.77, 1.15, 23.43 ppm; 5.15 A increased from 4.12 A): 2 out of 14 assignments used, quality = 0.92: QD1 ILE 11 + HG2 LYS 13 OK 89 100 100 89 4.8-5.0 8804/3.0=67, 187/8757=48...(5) QD1 ILE 11 + HG3 LYS 13 OK 23 100 25 91 5.2-5.6 8804/3.0=67, ~8757=33...(6) QG2 ILE 23 - HG3 LYS 13 far 0 70 0 - 7.6-8.1 QG2 ILE 23 - HG2 LYS 13 far 0 70 0 - 7.6-7.9 QD2 LEU 36 - HG3 LYS 13 far 0 91 0 - 7.9-8.5 QD1 ILE 23 - HG3 LYS 13 far 0 96 0 - 8.2-8.9 QD2 LEU 109 - HG2 LYS 13 far 0 96 0 - 8.2-20.3 QD2 LEU 36 - HG2 LYS 13 far 0 91 0 - 8.4-9.1 QD1 ILE 23 - HG2 LYS 13 far 0 96 0 - 8.5-8.9 QD2 LEU 109 - HG3 LYS 13 far 0 96 0 - 8.7-19.9 QG2 VAL 69 - HG3 LYS 13 far 0 99 0 - 9.1-9.9 QG2 VAL 69 - HG2 LYS 13 far 0 99 0 - 9.2-9.7 QG2 ILE 28 - HG2 LYS 13 far 0 98 0 - 9.3-9.6 QG2 ILE 28 - HG3 LYS 13 far 0 98 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8804 from cnoeabs.peaks (0.77, 1.48, 28.30 ppm; 5.24 A increased from 4.41 A): 1 out of 9 assignments used, quality = 0.81: QD1 ILE 11 + HD3 LYS 13 OK 81 100 100 81 4.9-5.2 8803/3.0=56...(4) QD1 ILE 11 - HD2 LYS 13 far 0 100 0 - 6.1-6.6 QD2 LEU 109 - HD2 LYS 13 far 0 96 0 - 6.4-18.3 QD2 LEU 109 - HD3 LYS 13 far 0 96 0 - 6.7-19.1 QG2 ILE 23 - HD2 LYS 13 far 0 70 0 - 7.9-8.6 QG2 ILE 23 - HD3 LYS 13 far 0 70 0 - 9.0-9.4 QG2 ILE 28 - HD3 LYS 13 far 0 98 0 - 9.1-9.6 QD2 LEU 36 - HD3 LYS 13 far 0 91 0 - 9.4-10.2 QD1 ILE 23 - HD2 LYS 13 far 0 96 0 - 9.4-10.0 Violated in 1 structures by 0.00 A. Peak 8806 from cnoeabs.peaks (0.85, 2.48, 41.15 ppm; 4.65 A increased from 3.72 A): 2 out of 18 assignments used, quality = 0.95: QG1 VAL 103 + HE3 LYS 13 OK 94 94 100 100 3.1-4.7 10833=82, 10832/1.8=81...(14) QG1 VAL 69 + HB2 ASP 65 OK 22 39 60 95 4.0-5.0 8852/3.0=72, ~9764=44...(6) QG1 VAL 6 - HB2 ASP 65 far 11 75 15 - 4.5-10.2 QG2 ILE 11 - HE3 LYS 13 far 0 100 0 - 5.3-6.9 QG2 VAL 6 - HB2 ASP 65 far 0 71 0 - 5.4-10.4 HG LEU 15 - HE3 LYS 13 far 0 98 0 - 6.4-9.4 QG2 VAL 25 - HE3 LYS 13 far 0 100 0 - 6.6-8.8 QD1 LEU 12 - HE3 LYS 13 far 0 100 0 - 7.2-8.8 QG2 VAL 25 - HB2 ASP 65 far 0 77 0 - 7.7-9.0 QD1 LEU 109 - HE3 LYS 13 far 0 98 0 - 7.7-17.4 QD1 LEU 51 - HB2 ASP 65 far 0 77 0 - 7.7-9.4 QD1 LEU 51 - HE3 LYS 13 far 0 100 0 - 8.5-10.9 QD1 LEU 12 - HB2 ASP 65 far 0 76 0 - 8.7-10.0 QG2 VAL 102 - HE3 LYS 13 far 0 97 0 - 9.1-9.8 QG1 VAL 69 - HE3 LYS 13 far 0 59 0 - 9.3-11.3 QG2 ILE 11 - HB2 ASP 65 far 0 78 0 - 9.3-10.0 QD1 LEU 17 - HE3 LYS 13 far 0 95 0 - 9.7-12.1 QD2 LEU 17 - HE3 LYS 13 far 0 99 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 8807 from cnoeabs.peaks (0.20, 2.48, 41.15 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 24 + HE3 LYS 13 OK 90 100 90 100 2.9-5.2 8802/1.8=85, 8540/3.9=70...(9) QG1 VAL 102 - HE3 LYS 13 far 0 85 0 - 6.6-7.9 Violated in 3 structures by 0.03 A. Peak 8809 from cnoeabs.peaks (0.22, 1.12, 36.50 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + HB VAL 14 OK 100 100 100 100 2.5-3.1 8527/2.1=100, 8528=97...(9) QB ALA 24 - HB VAL 14 far 0 88 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 8812 from cnoeabs.peaks (0.83, 0.50, 23.02 ppm; 2.63 A): 1 out of 12 assignments used, quality = 0.59: QG2 ILE 23 + QG2 VAL 14 OK 59 75 90 87 2.2-2.8 8140=36, 3.2/8084=21...(11) QG2 VAL 102 - QG2 VAL 14 far 0 100 0 - 3.3-3.5 QD1 LEU 12 - QG2 VAL 14 far 0 98 0 - 3.5-4.0 QG2 VAL 25 - QG2 VAL 14 far 0 98 0 - 5.3-5.6 QG1 VAL 103 - QG2 VAL 14 far 0 63 0 - 5.3-5.6 QG2 ILE 11 - QG2 VAL 14 far 0 95 0 - 6.1-6.3 QD1 LEU 51 - QG2 VAL 14 far 0 88 0 - 6.7-7.1 HG LEU 15 - QG2 VAL 14 far 0 100 0 - 7.2-7.4 QD1 LEU 17 - QG2 VAL 14 far 0 100 0 - 7.5-8.2 HD2 LYS 98 - QG2 VAL 14 far 0 71 0 - 8.1-10.5 QD2 LEU 17 - QG2 VAL 14 far 0 99 0 - 8.6-9.0 QD1 LEU 109 - QG2 VAL 14 far 0 100 0 - 8.9-15.5 Violated in 2 structures by 0.01 A. Peak 8813 from cnoeabs.peaks (5.16, 0.50, 23.02 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.89: HA LYS 13 + QG2 VAL 14 OK 89 100 100 89 3.3-3.4 6129/352=65, 2.9/8819=63...(4) Violated in 0 structures by 0.00 A. Peak 8814 from cnoeabs.peaks (5.50, 0.95, 22.15 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.98: HA ILE 23 + QG1 VAL 14 OK 98 99 100 99 3.5-3.9 8084/2.1=78, ~8812=49...(9) HA ILE 23 - QG1 VAL 25 far 0 49 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 8815 from cnoeabs.peaks (8.44, 0.50, 23.02 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: H ALA 22 - QG2 VAL 14 far 0 92 0 - 5.6-5.9 H THR 74 - QG2 VAL 14 far 0 63 0 - 6.9-7.2 H ASN 78 - QG2 VAL 14 far 0 96 0 - 7.0-7.4 H TRP 48 - QG2 VAL 14 far 0 88 0 - 8.1-8.8 Violated in 20 structures by 1.29 A. Peak 8816 from cnoeabs.peaks (7.70, 0.50, 23.02 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.94: HE3 TRP 16 + QG2 VAL 14 OK 94 96 100 98 4.9-5.2 8483/2.1=93...(7) QD PHE 79 - QG2 VAL 14 far 0 99 0 - 7.2-7.8 H TYR 39 - QG2 VAL 14 far 0 96 0 - 9.3-9.9 H LEU 51 - QG2 VAL 14 far 0 100 0 - 9.5-10.1 H VAL 69 - QG2 VAL 14 far 0 98 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 8817 from cnoeabs.peaks (7.29, 0.50, 23.02 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.91: QE PHE 104 + QG2 VAL 14 OK 91 92 100 99 3.1-3.9 11228/2.1=72...(13) QD PHE 99 - QG2 VAL 14 far 0 99 0 - 4.6-5.4 H PHE 99 - QG2 VAL 14 far 0 70 0 - 7.2-7.8 HE3 TRP 80 - QG2 VAL 14 far 0 99 0 - 8.6-9.2 QE PHE 79 - QG2 VAL 14 far 0 96 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 8818 from cnoeabs.peaks (7.20, 0.50, 23.02 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.82: QD PHE 104 + QG2 VAL 14 OK 82 82 100 100 4.1-4.6 2.2/8817=92, ~11228=65...(10) Violated in 0 structures by 0.00 A. Peak 8819 from cnoeabs.peaks (8.81, 0.50, 23.02 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.59: H LYS 13 + QG2 VAL 14 OK 59 61 100 97 4.0-4.2 2.9/8813=64, 8792=54...(8) H ILE 23 - QG2 VAL 14 far 0 99 0 - 5.0-5.6 H GLU 101 - QG2 VAL 14 far 0 59 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 8821 from cnoeabs.peaks (6.84, 0.12, 23.78 ppm; 4.81 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.92: HZ PHE 41 + QD1 LEU 15 OK 92 98 100 94 4.0-4.8 2.2/8102=68, 8824/2.1=61...(4) HD1 TRP 42 - QD1 LEU 15 far 0 96 0 - 8.3-9.2 HZ PHE 104 - QD1 LEU 15 far 0 96 0 - 9.6-10.5 HZ2 TRP 80 - QD1 LEU 15 far 0 68 0 - 9.9-10.7 Violated in 1 structures by 0.00 A. Peak 8822 from cnoeabs.peaks (6.60, 0.12, 23.78 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 39 + QD1 LEU 15 OK 100 100 100 100 2.6-3.7 2.2/8101=69, 8825/2.1=65...(11) Violated in 0 structures by 0.00 A. Peak 8823 from cnoeabs.peaks (6.93, 0.44, 23.32 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.83: H LEU 17 + QD2 LEU 15 OK 83 99 100 83 3.2-4.2 466/11251=45, 4.6/411=42...(5) QE PHE 41 - QD2 LEU 15 far 10 63 15 - 4.2-5.5 HZ PHE 99 - HG3 LYS 98 far 6 38 15 - 3.3-6.9 HD22 ASN 108 - QD2 LEU 15 far 0 85 0 - 4.8-12.9 QD PHE 41 - QD2 LEU 15 far 0 79 0 - 5.6-6.6 HE22 GLN 19 - QD2 LEU 15 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 8824 from cnoeabs.peaks (6.83, 0.44, 23.32 ppm; 5.46 A increased from 4.59 A): 1 out of 5 assignments used, quality = 1.00: HZ PHE 41 + QD2 LEU 15 OK 100 100 100 100 4.3-5.5 8821/2.1=89...(7) HZ PHE 104 - HG3 LYS 98 far 0 29 0 - 5.7-9.7 HD1 TRP 42 - QD2 LEU 15 far 0 99 0 - 7.9-8.5 HZ2 TRP 80 - QD2 LEU 15 far 0 82 0 - 7.9-8.8 HZ PHE 104 - QD2 LEU 15 far 0 88 0 - 8.3-9.8 Violated in 1 structures by 0.00 A. Peak 8825 from cnoeabs.peaks (6.61, 0.44, 23.32 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 39 + QD2 LEU 15 OK 100 100 100 100 4.8-5.3 8822/2.1=86, 2.2/8104=84...(13) Violated in 0 structures by 0.00 A. Peak 8830 from cnoeabs.peaks (3.81, 0.12, 23.78 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 105 + QD1 LEU 15 OK 100 100 100 100 3.5-4.5 8535=100, 10253/2.1=94...(5) HB2 SER 105 + QD1 LEU 15 OK 29 100 30 98 4.3-5.8 1.8/8535=82, ~10253=70...(5) HB3 SER 107 - QD1 LEU 15 far 7 68 10 - 4.2-12.2 HB3 TRP 16 - QD1 LEU 15 far 0 68 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 8832 from cnoeabs.peaks (0.96, 3.13, 29.83 ppm; 5.73 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 14 + HB2 TRP 16 OK 99 99 100 100 5.2-5.6 8833/3.0=90, 8483/4.2=87...(9) HB2 LEU 15 - HB2 TRP 16 far 0 100 0 - 7.2-7.3 QG1 VAL 76 - HB2 TRP 16 far 0 96 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 8833 from cnoeabs.peaks (0.97, 4.71, 56.06 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.89: QG1 VAL 14 + HA TRP 16 OK 89 93 100 96 3.7-3.9 8974/2.9=56...(7) QG1 VAL 76 - HA TRP 16 far 0 84 0 - 5.6-6.2 HB2 LEU 15 - HA TRP 16 far 0 99 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 8834 from cnoeabs.peaks (0.93, 3.78, 29.83 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 14 + HB3 TRP 16 OK 96 96 100 99 3.8-4.4 11228/8838=58...(9) QG1 VAL 76 - HB3 TRP 16 far 0 99 0 - 5.9-6.4 HB2 LEU 15 - HB3 TRP 16 far 0 87 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 8838 from cnoeabs.peaks (7.29, 3.78, 29.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 104 + HB3 TRP 16 OK 87 93 100 94 3.5-4.7 11228/8834=47...(7) QD PHE 99 - HB3 TRP 16 far 0 99 0 - 7.6-8.8 H ASN 20 - HB3 TRP 16 far 0 93 0 - 7.8-10.1 QE PHE 79 - HB3 TRP 16 far 0 97 0 - 8.9-10.6 Violated in 1 structures by 0.00 A. Peak 8839 from cnoeabs.peaks (0.94, 7.68, 119.93 ppm; 4.48 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 14 + HE3 TRP 16 OK 100 100 100 100 2.4-3.0 8483=94, 2.1/8816=56...(11) QG1 VAL 76 + HE3 TRP 16 OK 97 100 100 97 3.9-4.4 9915/2.5=90, ~10880=26...(8) HB2 LEU 15 - HE3 TRP 16 far 0 98 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 8840 from cnoeabs.peaks (0.96, 7.44, 121.04 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 14 + HZ3 TRP 16 OK 99 99 100 100 3.0-3.7 8483/2.5=96...(9) QG1 VAL 76 + HZ3 TRP 16 OK 96 96 100 100 2.6-3.1 9915=94, 8500/8884=74...(8) HB2 LEU 15 - HZ3 TRP 16 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 8843 from cnoeabs.peaks (7.32, 1.86, 42.84 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.98: H ASN 20 + HB2 LEU 17 OK 98 98 100 100 2.7-3.5 6237/1.8=98, 8115=96...(8) QE PHE 104 - HB3 LEU 12 far 0 84 0 - 6.5-7.2 QD PHE 99 - HB3 LEU 12 far 0 74 0 - 7.5-8.0 HE3 TRP 80 - HB2 LEU 17 far 0 90 0 - 9.3-11.0 QE PHE 104 - HB2 LEU 17 far 0 98 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 8844 from cnoeabs.peaks (7.29, 0.84, 22.53 ppm; 3.56 A increased from 3.35 A): 2 out of 7 assignments used, quality = 0.92: QD PHE 99 + QG2 VAL 102 OK 72 81 90 99 2.9-3.8 2.7/10164=46, 10161=44...(12) QE PHE 104 + QG2 VAL 102 OK 72 72 100 99 3.2-3.7 9012/2.1=55...(17) H ASN 20 - QD2 LEU 17 far 0 92 0 - 4.4-5.2 H PHE 99 - QG2 VAL 102 far 0 52 0 - 5.1-5.4 QE PHE 79 - QG2 VAL 102 far 0 77 0 - 8.2-8.8 QE PHE 104 - QD2 LEU 17 far 0 92 0 - 8.7-9.9 HE3 TRP 80 - QD2 LEU 17 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8845 from cnoeabs.peaks (9.17, 0.84, 22.53 ppm; 5.28 A increased from 4.97 A): 2 out of 4 assignments used, quality = 0.86: H LEU 12 + QG2 VAL 102 OK 73 80 100 92 4.6-5.1 9024/3.2=71...(3) H TRP 16 + QD2 LEU 17 OK 48 100 55 87 5.0-5.8 4.6/482=65, 4.9/10210=44 HE1 TRP 80 - QD2 LEU 17 far 0 77 0 - 5.9-7.5 H TRP 16 - QG2 VAL 102 far 0 84 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 8847 from cnoeabs.peaks (1.96, 2.74, 41.20 ppm; 5.66 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.93: HB3 GLN 19 + HB3 ASP 18 OK 93 93 100 100 5.0-5.8 3.0/8544=97, 1.8/8850=71...(6) HB3 GLN 19 - HB2 ASP 18 far 0 93 0 - 5.8-7.3 HB3 GLN 89 - HB2 ASP 18 far 0 99 0 - 7.3-14.8 HB3 GLN 89 - HB3 ASP 18 far 0 100 0 - 8.7-14.3 Violated in 1 structures by 0.00 A. Peak 8848 from cnoeabs.peaks (1.86, 2.74, 41.20 ppm; 4.92 A increased from 4.38 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 17 + HB2 ASP 18 OK 93 100 100 93 3.5-4.9 3.0/9001=57, 3.1/8849=50...(6) HB2 LEU 17 + HB3 ASP 18 OK 78 100 85 92 3.7-5.1 ~9001=48, ~8854=38...(6) HB2 GLN 89 - HB2 ASP 18 far 0 100 0 - 5.7-13.4 HB2 GLN 89 - HB3 ASP 18 far 0 100 0 - 7.1-13.0 HB2 GLU 110 - HB2 ASP 18 far 0 80 0 - 8.1-24.7 HB3 GLU 110 - HB2 ASP 18 far 0 69 0 - 8.5-23.3 HB2 GLU 110 - HB3 ASP 18 far 0 81 0 - 9.4-25.8 HB3 GLU 110 - HB3 ASP 18 far 0 70 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 8849 from cnoeabs.peaks (0.83, 2.74, 41.20 ppm; 4.67 A increased from 3.93 A): 2 out of 6 assignments used, quality = 0.90: QD2 LEU 17 + HB2 ASP 18 OK 85 99 95 90 3.7-4.8 2894/3.9=68, 4.0/9001=43...(4) QD2 LEU 17 + HB3 ASP 18 OK 33 99 40 82 4.1-5.7 2894/3.9=68, 3.1/8848=27 QD1 LEU 17 - HB2 ASP 18 far 0 100 0 - 4.8-6.6 QD1 LEU 17 - HB3 ASP 18 far 0 100 0 - 5.0-6.5 QD1 LEU 109 - HB2 ASP 18 far 0 99 0 - 5.9-16.9 QD1 LEU 109 - HB3 ASP 18 far 0 100 0 - 6.5-18.1 Violated in 0 structures by 0.00 A. Peak 8850 from cnoeabs.peaks (2.27, 2.74, 41.20 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.95: HB2 GLN 19 + HB3 ASP 18 OK 92 99 95 97 3.5-4.8 3.0/8544=80, 1.8/8847=51...(5) HB2 GLN 19 + HB2 ASP 18 OK 36 99 40 90 4.3-6.3 ~8544=54, ~8542=54...(6) HG2 GLN 89 - HB2 ASP 18 far 0 87 0 - 6.6-13.6 HG2 GLN 89 - HB3 ASP 18 far 0 87 0 - 7.6-13.2 HG3 GLN 89 - HB2 ASP 18 far 0 69 0 - 7.9-14.2 HG3 GLN 89 - HB3 ASP 18 far 0 70 0 - 8.9-13.7 Violated in 1 structures by 0.01 A. Peak 8851 from cnoeabs.peaks (1.38, 4.55, 57.10 ppm; 4.66 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 64 + HA ASP 65 OK 100 100 100 100 3.8-3.9 4.6=100 QB ALA 64 - HA ASN 68 far 0 40 0 - 5.3-5.5 HG LEU 17 - HA ASP 18 far 0 95 0 - 6.6-6.8 HD3 LYS 84 - HA ASP 18 far 0 95 0 - 7.5-11.3 HG3 LYS 84 - HA ASP 18 far 0 96 0 - 8.4-12.2 HG LEU 83 - HA ASP 18 far 0 77 0 - 8.5-12.0 QB ALA 3 - HA ASP 65 far 0 99 0 - 9.4-20.6 HB2 LYS 88 - HA ASP 18 far 0 91 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 8852 from cnoeabs.peaks (0.86, 4.55, 57.10 ppm; 4.14 A): 1 out of 18 assignments used, quality = 0.72: QG1 VAL 69 + HA ASP 65 OK 72 75 100 96 3.7-4.1 2.1/9800=63, 9801=46...(8) QD2 LEU 17 - HA ASP 18 far 0 88 0 - 4.6-5.3 QG1 VAL 69 - HA ASN 68 far 0 25 0 - 5.0-5.2 QG1 VAL 6 - HA ASP 65 far 0 94 0 - 5.5-11.6 QD1 LEU 17 - HA ASP 18 far 0 78 0 - 6.1-6.4 QG2 ILE 67 - HA ASP 65 far 0 59 0 - 6.4-6.4 QD1 LEU 109 - HA ASP 18 far 0 85 0 - 6.5-16.6 QG2 VAL 6 - HA ASP 65 far 0 88 0 - 6.9-12.1 QD1 LEU 12 - HA ASN 68 far 0 36 0 - 7.5-7.7 QG2 VAL 25 - HA ASP 65 far 0 97 0 - 8.1-8.5 QG2 VAL 102 - HA ASN 68 far 0 31 0 - 8.2-8.5 QG2 VAL 25 - HA ASN 68 far 0 36 0 - 8.4-8.8 QD1 LEU 51 - HA ASP 65 far 0 100 0 - 8.4-8.9 QD1 LEU 12 - HA ASP 65 far 0 96 0 - 8.5-9.0 QD1 LEU 51 - HA ASN 68 far 0 40 0 - 8.9-9.3 HB2 LYS 84 - HA ASP 18 far 0 81 0 - 9.0-12.3 QG2 ILE 11 - HA ASP 65 far 0 99 0 - 9.1-9.5 QG2 ILE 11 - HA ASN 68 far 0 38 0 - 9.9-10.3 Violated in 1 structures by 0.00 A. Peak 8853 from cnoeabs.peaks (5.06, 2.74, 41.20 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 17 - HB2 ASP 18 far 0 100 0 - 4.4-5.1 HA LEU 17 - HB3 ASP 18 far 0 100 0 - 4.8-6.0 Violated in 20 structures by 0.66 A. Peak 8854 from cnoeabs.peaks (5.05, 4.55, 56.94 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.68: HA LEU 17 + HA ASP 18 OK 68 100 100 68 4.3-4.4 9001/3.0=51, ~8848=19, ~10856=18 HA GLN 27 - HA ASP 65 far 0 75 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 8855 from cnoeabs.peaks (8.66, 8.65, 52.28 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8856 from cnoeabs.peaks (7.64, 4.50, 55.95 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 19 - HA GLN 19 far 15 99 15 - 2.9-5.0 HD21 ASN 20 - HA GLN 19 far 0 99 0 - 4.3-6.6 H LYS 84 - HA GLN 19 far 0 96 0 - 8.0-9.8 HE3 TRP 16 - HA GLN 19 far 0 61 0 - 9.4-11.8 Violated in 17 structures by 0.54 A. Peak 8857 from cnoeabs.peaks (6.54, 2.26, 29.89 ppm; 5.42 A increased from 5.11 A): 1 out of 1 assignment used, quality = 0.89: HD22 ASN 20 + HB2 GLN 19 OK 89 99 95 95 3.2-5.5 8858/1.8=81, 5.7/6234=53...(5) Violated in 3 structures by 0.01 A. Peak 8858 from cnoeabs.peaks (6.55, 1.98, 29.89 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.88: HD22 ASN 20 + HB3 GLN 19 OK 88 93 100 95 4.0-5.5 8857/1.8=80, 5.7/531=52...(6) Violated in 1 structures by 0.00 A. Peak 8865 from cnoeabs.peaks (-0.34, 0.31, 20.01 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.97: QG2 ILE 77 + QG1 VAL 21 OK 97 97 100 100 3.2-3.7 9972=96, 3.1/8119=67...(12) Violated in 0 structures by 0.00 A. Peak 8866 from cnoeabs.peaks (0.94, 0.31, 20.01 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 76 + QG1 VAL 21 OK 99 100 100 99 3.7-4.2 8500/2.1=93...(7) QG1 VAL 14 + QG1 VAL 21 OK 97 100 100 97 3.6-4.1 8121/2.1=91, ~8120=52...(5) HB2 LEU 15 - QG1 VAL 21 far 0 96 0 - 6.8-7.3 QG2 THR 74 - QG1 VAL 21 far 0 92 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 8867 from cnoeabs.peaks (1.45, 0.31, 20.01 ppm; 4.87 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 47 + QG1 VAL 21 OK 90 91 100 99 4.4-4.8 9293=89, 8304/9976=59...(6) HB ILE 77 - QG1 VAL 21 far 0 98 0 - 5.2-5.7 HG2 PRO 43 - QG1 VAL 21 far 0 73 0 - 7.1-7.4 QB ALA 45 - QG1 VAL 21 far 0 92 0 - 7.2-7.5 HB3 LEU 51 - QG1 VAL 21 far 0 65 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 8868 from cnoeabs.peaks (1.58, 0.31, 20.01 ppm; 5.18 A increased from 4.60 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 77 + QG1 VAL 21 OK 100 100 100 100 4.6-4.9 1.8/8119=100...(5) HB3 LEU 83 - QG1 VAL 21 far 0 91 0 - 6.8-7.4 HG2 ARG 44 - QG1 VAL 21 far 0 100 0 - 6.8-9.5 HG3 ARG 44 - QG1 VAL 21 far 0 100 0 - 7.2-9.3 HB3 LYS 13 - QG1 VAL 21 far 0 90 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8869 from cnoeabs.peaks (3.15, 0.70, 22.15 ppm; 5.65 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.86: HB2 TRP 16 + QG2 VAL 21 OK 86 91 95 100 5.0-6.0 1.8/8871=97...(5) HB3 TRP 42 - QG2 VAL 21 far 5 98 5 - 5.7-6.0 HB2 TRP 42 - QG2 VAL 21 far 0 98 0 - 7.0-7.2 HB3 PHE 99 - QG2 VAL 21 far 0 61 0 - 8.2-8.6 Violated in 1 structures by 0.02 A. Peak 8870 from cnoeabs.peaks (3.40, 0.70, 22.15 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 77 + QG2 VAL 21 OK 100 100 100 100 4.0-4.5 8511/2.1=91...(7) HB3 PHE 40 - QG2 VAL 21 far 0 100 0 - 7.9-8.2 HB3 TRP 48 - QG2 VAL 21 far 0 99 0 - 8.6-10.4 Violated in 1 structures by 0.00 A. Peak 8871 from cnoeabs.peaks (3.79, 0.70, 22.15 ppm; 4.75 A increased from 4.47 A): 1 out of 7 assignments used, quality = 0.89: HB3 TRP 16 + QG2 VAL 21 OK 89 96 95 98 4.1-5.3 3.0/10988=69...(6) HA TRP 80 - QG2 VAL 21 far 0 88 0 - 5.4-6.0 HA ALA 73 - QG2 VAL 21 far 0 95 0 - 6.7-7.2 HB3 SER 105 - QG2 VAL 21 far 0 94 0 - 6.8-7.8 HB2 PHE 79 - QG2 VAL 21 far 0 100 0 - 7.3-8.2 HB2 SER 105 - QG2 VAL 21 far 0 95 0 - 7.5-9.3 HA LYS 84 - QG2 VAL 21 far 0 99 0 - 9.7-10.6 Violated in 2 structures by 0.03 A. Peak 8872 from cnoeabs.peaks (5.10, 0.31, 20.01 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.98: HA ASN 20 + QG1 VAL 21 OK 98 99 100 99 3.2-3.7 3.6/6267=92, 8873/2.1=77...(5) HA ASP 46 - QG1 VAL 21 far 0 73 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 8873 from cnoeabs.peaks (5.08, 0.70, 22.15 ppm; 5.51 A increased from 5.19 A): 1 out of 3 assignments used, quality = 0.61: HA ASN 20 + QG2 VAL 21 OK 61 87 100 70 5.4-5.5 8872/2.1=70 HA LEU 17 - QG2 VAL 21 far 0 75 0 - 5.9-6.3 HA VAL 25 - QG2 VAL 21 far 0 87 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8875 from cnoeabs.peaks (7.29, 0.31, 20.01 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.97: HE3 TRP 80 + QG1 VAL 21 OK 97 98 100 99 3.1-3.7 4.2/11273=52...(10) H ASN 20 - QG1 VAL 21 far 0 90 0 - 4.9-5.6 QE PHE 104 - QG1 VAL 21 far 0 90 0 - 5.7-6.6 HH2 TRP 42 - QG1 VAL 21 far 0 98 0 - 5.8-5.9 QD PHE 99 - QG1 VAL 21 far 0 98 0 - 7.5-8.2 QE PHE 79 - QG1 VAL 21 far 0 95 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 8876 from cnoeabs.peaks (7.65, 0.31, 20.01 ppm; 5.49 A): 2 out of 6 assignments used, quality = 0.73: HE3 TRP 16 + QG1 VAL 21 OK 59 79 95 79 5.0-5.7 ~8884=68, 8483/8866=20 HD21 ASN 20 + QG1 VAL 21 OK 34 95 65 55 4.1-6.7 4.4/8872=54 QD PHE 79 - QG1 VAL 21 far 0 68 0 - 6.6-7.5 H LYS 84 - QG1 VAL 21 far 0 100 0 - 7.3-7.9 HE21 GLN 19 - QG1 VAL 21 far 0 92 0 - 8.8-10.4 HD21 ASN 108 - QG1 VAL 21 far 0 99 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 8879 from cnoeabs.peaks (9.21, -0.02, 33.22 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.98: HE1 TRP 80 + HB VAL 21 OK 98 99 100 100 2.7-3.7 10519=92, 10520/2.1=76...(4) H TRP 16 - HB VAL 21 far 0 59 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 8880 from cnoeabs.peaks (9.29, 0.31, 20.01 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.97: H TRP 42 + QG1 VAL 21 OK 97 97 100 100 4.0-4.3 9235=97, 3.8/8117=63...(7) H PHE 41 - QG1 VAL 21 far 0 91 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 8881 from cnoeabs.peaks (8.88, 0.70, 22.15 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.94: H LEU 15 + QG2 VAL 21 OK 94 97 100 97 2.7-3.4 363/8121=72, 4.2/8120=57...(4) H TRP 80 - QG2 VAL 21 far 0 100 0 - 5.1-5.8 H SER 105 - QG2 VAL 21 far 0 96 0 - 6.1-7.0 H LYS 13 - QG2 VAL 21 far 0 84 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 8882 from cnoeabs.peaks (9.23, 0.70, 22.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.82: HE1 TRP 80 + QG2 VAL 21 OK 82 82 100 100 4.2-5.1 10520=82, 10519/2.1=72...(7) Violated in 0 structures by 0.00 A. Peak 8884 from cnoeabs.peaks (7.44, 0.70, 22.15 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.94: HZ3 TRP 16 + QG2 VAL 21 OK 94 100 100 94 3.0-4.1 9915/8500=75...(6) HZ2 TRP 16 - QG2 VAL 21 far 0 81 0 - 5.5-6.7 HE22 GLN 89 - QG2 VAL 21 far 0 99 0 - 9.1-15.8 H VAL 25 - QG2 VAL 21 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8885 from cnoeabs.peaks (7.31, 0.70, 22.15 ppm; 4.67 A): 1 out of 8 assignments used, quality = 0.97: QE PHE 104 + QG2 VAL 21 OK 97 100 100 97 3.8-4.7 11228/8121=71...(6) HE3 TRP 80 - QG2 VAL 21 far 0 100 0 - 5.3-6.0 H ASN 20 - QG2 VAL 21 far 0 100 0 - 5.8-6.3 QD PHE 99 - QG2 VAL 21 far 0 100 0 - 6.5-7.1 QE PHE 79 - QG2 VAL 21 far 0 100 0 - 7.9-9.0 HH2 TRP 42 - QG2 VAL 21 far 0 77 0 - 7.9-8.2 HZ3 TRP 42 - QG2 VAL 21 far 0 77 0 - 8.6-8.9 HE22 GLN 81 - QG2 VAL 21 far 0 82 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 8886 from cnoeabs.peaks (9.31, 5.61, 47.96 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.96: H TRP 42 + HA ALA 22 OK 96 98 100 98 3.9-4.2 9236/2.1=71...(7) H PHE 41 - HA ALA 22 far 0 100 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 8887 from cnoeabs.peaks (8.90, 0.13, 21.17 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: H LEU 15 + QB ALA 22 OK 96 100 100 97 3.3-3.8 4.0/8128=48, 4.0/8127=48...(9) H ALA 24 - QB ALA 22 far 0 90 0 - 5.3-5.5 H SER 105 - QB ALA 22 far 0 70 0 - 7.3-8.1 H TRP 80 - QB ALA 22 far 0 96 0 - 10.0-10.7 Violated in 1 structures by 0.00 A. Peak 8888 from cnoeabs.peaks (9.32, 0.13, 21.17 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.99: H PHE 41 + QB ALA 22 OK 99 99 100 100 3.8-4.1 3.0/8132=72...(9) H TRP 42 - QB ALA 22 far 9 95 10 - 4.3-4.6 Violated in 0 structures by 0.00 A. Peak 8889 from cnoeabs.peaks (7.71, 0.13, 21.17 ppm; 5.44 A increased from 4.84 A): 1 out of 3 assignments used, quality = 1.00: H TYR 39 + QB ALA 22 OK 100 100 100 100 5.0-5.5 3.0/9200=91, 4.0/8129=86...(6) HE3 TRP 16 - QB ALA 22 far 0 77 0 - 7.1-7.9 H LEU 51 - QB ALA 22 far 0 96 0 - 9.0-9.5 Violated in 1 structures by 0.00 A. Peak 8890 from cnoeabs.peaks (6.36, 0.13, 21.17 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 39 + QB ALA 22 OK 99 99 100 100 3.3-4.0 2.2/8134=92, 4.4/8129=58...(9) HE21 GLN 50 - QB ALA 22 far 0 98 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 8891 from cnoeabs.peaks (6.89, 5.61, 47.96 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 41 + HA ALA 22 OK 99 99 100 100 4.3-5.0 8135/2.1=77, 3.7/8133=77...(8) H LEU 17 - HA ALA 22 far 0 77 0 - 6.8-8.0 HH2 TRP 80 - HA ALA 22 far 0 96 0 - 9.1-9.8 HZ PHE 104 - HA ALA 22 far 0 70 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 8896 from cnoeabs.peaks (9.05, 5.50, 58.37 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.89: H PHE 40 + HA ILE 23 OK 89 89 100 100 4.6-4.9 8562/3.0=79, 9212/4.0=54...(10) Violated in 0 structures by 0.00 A. Peak 8898 from cnoeabs.peaks (7.29, 0.80, 17.01 ppm; 5.73 A): 3 out of 20 assignments used, quality = 0.91: QE PHE 79 + QG2 ILE 90 OK 76 76 100 100 3.3-4.9 10685/3.2=92...(8) HZ PHE 79 + QG2 ILE 90 OK 48 50 100 98 3.1-5.8 ~10685=71, ~10509=63...(6) QE PHE 104 + QG2 ILE 23 OK 25 85 30 96 5.6-6.5 8817/8812=73...(4) HE22 GLN 86 - QG2 ILE 90 far 8 82 10 - 5.7-6.6 QD PHE 99 - QG2 ILE 23 far 0 96 0 - 7.0-7.5 QE PHE 10 - QG2 ILE 28 far 0 54 0 - 7.2-7.4 HE3 TRP 80 - QG2 ILE 23 far 0 96 0 - 7.2-7.5 HH2 TRP 60 - QG2 ILE 28 far 0 67 0 - 7.5-7.9 QD PHE 99 - QG2 ILE 90 far 0 81 0 - 7.8-8.8 HH2 TRP 42 - QG2 ILE 23 far 0 99 0 - 7.8-8.1 HE3 TRP 48 - QG2 ILE 23 far 0 97 0 - 8.5-9.0 QE PHE 104 - QG2 ILE 90 far 0 69 0 - 8.5-9.3 HZ PHE 10 - QG2 ILE 28 far 0 57 0 - 8.6-8.7 H PHE 99 - QG2 ILE 90 far 0 63 0 - 8.8-9.9 H ASN 20 - QG2 ILE 23 far 0 85 0 - 9.1-9.4 HE3 TRP 80 - QG2 ILE 90 far 0 81 0 - 9.5-11.1 HE3 TRP 60 - QG2 ILE 28 far 0 85 0 - 9.5-10.0 HZ2 TRP 48 - QG2 ILE 23 far 0 70 0 - 9.6-10.0 H PHE 99 - QG2 ILE 23 far 0 79 0 - 9.9-10.7 QE PHE 79 - QG2 ILE 23 far 0 92 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8902 from cnoeabs.peaks (7.12, 1.72, 25.35 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 40 + HG12 ILE 23 OK 100 100 100 100 2.5-2.8 9218=79, 8904/2.1=79...(15) HZ PHE 40 - HG12 ILE 23 far 0 71 0 - 6.5-6.9 HZ PHE 40 - HG LEU 55 far 0 50 0 - 7.1-7.7 QD PHE 40 - HG LEU 55 far 0 80 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 8903 from cnoeabs.peaks (7.13, 1.23, 25.35 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 40 + HG13 ILE 23 OK 100 100 100 100 3.3-4.0 8902/1.8=82, 8904/2.1=78...(12) HZ PHE 40 - HG13 ILE 23 far 0 57 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 8904 from cnoeabs.peaks (7.11, 0.75, 13.70 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 40 + QD1 ILE 23 OK 98 99 100 100 2.7-3.1 10755=64, 8902/2.1=63...(18) HZ PHE 40 - QD1 ILE 23 far 0 85 0 - 6.3-6.6 HH2 TRP 48 - QD1 ILE 23 far 0 61 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 8905 from cnoeabs.peaks (9.07, 1.23, 25.35 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + HG13 ILE 23 OK 100 100 100 100 3.5-4.3 9212/1.8=85, 8281=81...(10) Violated in 0 structures by 0.00 A. Peak 8906 from cnoeabs.peaks (9.08, 1.72, 25.35 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.98: H PHE 40 + HG12 ILE 23 OK 98 98 100 100 3.3-3.9 9212=98, 8905/1.8=80...(14) Violated in 0 structures by 0.00 A. Peak 8907 from cnoeabs.peaks (7.69, 0.75, 13.70 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: H LEU 51 + QD1 ILE 23 OK 100 100 100 100 3.7-4.1 1474/8144=77...(10) H TYR 39 - QD1 ILE 23 far 0 92 0 - 7.8-8.2 H VAL 69 - QD1 ILE 23 far 0 99 0 - 8.7-9.0 HE3 TRP 16 - QD1 ILE 23 far 0 99 0 - 9.2-9.8 H VAL 69 - QD1 ILE 11 far 0 94 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 8908 from cnoeabs.peaks (8.20, 0.77, 13.56 ppm; 5.60 A increased from 4.48 A): 2 out of 5 assignments used, quality = 1.00: H VAL 29 + QD1 ILE 11 OK 100 100 100 100 5.3-5.5 8181/11213=80...(6) H PHE 10 + QD1 ILE 11 OK 87 87 100 100 5.3-5.5 3.0/8063=86, 8042/2.1=84...(12) HE3 TRP 42 - QD1 ILE 23 far 0 62 0 - 6.6-7.0 H LEU 70 - QD1 ILE 23 far 0 79 0 - 7.2-7.5 H PHE 79 - QD1 ILE 23 far 0 55 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 8909 from cnoeabs.peaks (5.61, 1.72, 25.35 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 22 + HG12 ILE 23 OK 100 100 100 100 4.7-5.3 8910/1.8=86, 8911/3.2=85...(7) HA TRP 42 - HG12 ILE 23 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 8910 from cnoeabs.peaks (5.61, 1.23, 25.35 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 22 + HG13 ILE 23 OK 100 100 100 100 3.9-4.0 6281/635=84, 8911/624=83...(8) HA TRP 42 - HG13 ILE 23 far 0 99 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 8911 from cnoeabs.peaks (5.61, 0.80, 17.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 22 + QG2 ILE 23 OK 98 100 100 98 3.3-3.7 6281/6285=59, 10307=54...(8) HA TRP 42 - QG2 ILE 23 far 0 99 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 8912 from cnoeabs.peaks (3.81, 0.80, 17.01 ppm; 3.93 A increased from 3.70 A): 2 out of 13 assignments used, quality = 0.86: HA ALA 73 + QG2 ILE 23 OK 78 100 80 98 3.7-4.2 8919/625=53...(9) HA3 GLY 32 + QG2 ILE 28 OK 34 66 100 52 3.8-3.8 9068/6369=25...(3) HA TRP 80 - QG2 ILE 90 far 0 55 0 - 6.1-7.6 HB2 PHE 79 - QG2 ILE 90 far 0 80 0 - 7.5-9.0 HB3 TRP 16 - QG2 ILE 23 far 0 82 0 - 7.6-8.5 HA LYS 84 - QG2 ILE 90 far 0 88 0 - 7.9-9.1 HB2 PHE 79 - QG2 ILE 23 far 0 96 0 - 8.0-8.8 HA TRP 80 - QG2 ILE 23 far 0 70 0 - 8.1-8.4 HA3 GLY 97 - QG2 ILE 90 far 0 50 0 - 8.1-9.3 HA LYS 98 - QG2 ILE 90 far 0 87 0 - 8.4-9.8 HB3 SER 105 - QG2 ILE 23 far 0 100 0 - 8.4-9.6 HB2 SER 105 - QG2 ILE 23 far 0 100 0 - 9.0-10.7 HB3 TRP 16 - QG2 ILE 90 far 0 66 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 8913 from cnoeabs.peaks (3.42, 0.80, 17.01 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.89: HA ILE 77 + QG2 ILE 23 OK 89 91 100 98 4.2-4.5 8511/11148=58...(7) HB3 TRP 48 - QG2 ILE 23 far 0 85 0 - 5.2-7.1 HB3 PHE 40 - QG2 ILE 23 far 0 90 0 - 5.6-6.0 HA GLN 49 - QG2 ILE 23 far 0 59 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 8914 from cnoeabs.peaks (3.41, 1.72, 25.35 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.97: HB3 PHE 40 + HG12 ILE 23 OK 97 97 100 100 4.4-4.9 1.8/8915=85, 2.5/8902=80...(14) HB3 TRP 48 - HG12 ILE 23 far 0 95 0 - 6.9-8.2 HA ILE 77 - HG12 ILE 23 far 0 98 0 - 8.2-8.8 Violated in 2 structures by 0.00 A. Peak 8915 from cnoeabs.peaks (2.67, 1.72, 25.35 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 40 + HG12 ILE 23 OK 99 99 100 100 2.7-3.2 2.5/8902=74, 1.8/8914=73...(14) HB3 PHE 10 - HG LEU 55 far 0 74 0 - 7.3-7.7 HB3 ASP 65 - HG LEU 55 far 0 67 0 - 8.2-8.8 HB2 PHE 40 - HG LEU 55 far 0 76 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8916 from cnoeabs.peaks (2.68, 1.23, 25.35 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 40 + HG13 ILE 23 OK 96 96 100 100 2.5-3.1 8915/1.8=90, 2.5/8903=82...(15) HB2 ASN 87 - HG2 LYS 88 far 0 41 0 - 5.6-6.7 HB2 ASP 82 - HG2 LYS 88 far 0 45 0 - 6.3-9.1 Violated in 0 structures by 0.00 A. Peak 8917 from cnoeabs.peaks (2.65, 0.75, 13.70 ppm; 4.51 A): 1 out of 6 assignments used, quality = 0.99: HB2 PHE 40 + QD1 ILE 23 OK 99 99 100 100 3.3-3.5 2.5/8904=77...(13) HB3 PHE 10 - QD1 ILE 11 far 0 95 0 - 6.0-6.0 HG3 GLN 72 - QD1 ILE 23 far 0 91 0 - 7.1-7.4 HB3 PHE 10 - QD1 ILE 23 far 0 100 0 - 9.4-9.8 HB3 GLN 81 - QD1 ILE 23 far 0 85 0 - 9.6-11.0 HG3 GLN 72 - QD1 ILE 11 far 0 83 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 8918 from cnoeabs.peaks (3.40, 0.75, 13.70 ppm; 4.78 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 40 + QD1 ILE 23 OK 99 99 100 100 4.4-4.5 1.8/8917=85, 2.5/8904=84...(15) HB3 TRP 48 - QD1 ILE 23 far 15 98 15 - 3.8-5.1 HA ILE 77 - QD1 ILE 23 far 0 99 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 8919 from cnoeabs.peaks (3.81, 0.75, 13.70 ppm; 4.58 A increased from 4.07 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 73 + QD1 ILE 23 OK 100 100 100 100 4.4-4.6 2.1/11153=100, 10495=96...(6) HA3 GLY 32 - QD1 ILE 11 far 0 71 0 - 6.4-6.6 HB2 SER 105 - QD1 ILE 11 far 0 95 0 - 9.1-12.5 HB2 PHE 79 - QD1 ILE 23 far 0 96 0 - 9.8-10.5 Violated in 3 structures by 0.00 A. Peak 8920 from cnoeabs.peaks (5.51, 5.51, 58.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 23 + HA ILE 23 OK 100 100 - 100 Peak 8925 from cnoeabs.peaks (0.50, 5.50, 58.37 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 14 + HA ILE 23 OK 100 100 100 100 2.7-3.4 8084=99, 8812/3.2=86...(9) QD2 LEU 51 - HA ILE 23 far 0 88 0 - 5.7-6.1 HG12 ILE 77 - HA ILE 23 far 0 100 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 8926 from cnoeabs.peaks (0.13, 5.50, 58.37 ppm; 4.97 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + HA ILE 23 OK 100 100 100 100 4.0-4.1 4.9=100 QD1 LEU 15 - HA ILE 23 far 0 98 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 8927 from cnoeabs.peaks (0.21, 5.50, 58.37 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 24 + HA ILE 23 OK 98 98 100 100 3.8-3.9 2.9/6292=98, 2.1/8956=83...(10) QG1 VAL 102 - HA ILE 23 poor 19 94 20 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 8929 from cnoeabs.peaks (1.53, 1.77, 41.91 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 73 + HB ILE 23 OK 96 99 100 97 3.5-3.7 8493/645=78, ~8912=30...(9) HG LEU 12 + HB ILE 23 OK 83 100 95 88 3.7-4.1 2.1/8777=50...(5) HG13 ILE 77 - HB ILE 23 far 0 59 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 8930 from cnoeabs.peaks (0.62, 1.77, 41.91 ppm; 4.33 A increased from 4.08 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + HB ILE 23 OK 96 99 100 97 4.0-4.2 8777=78, 10846/6293=45...(6) QD1 ILE 77 + HB ILE 23 OK 68 70 100 98 4.0-4.3 8546/645=77, 8513/629=39...(10) Violated in 0 structures by 0.00 A. Peak 8931 from cnoeabs.peaks (1.52, 0.80, 17.01 ppm; 2.93 A): 1 out of 7 assignments used, quality = 0.43: HD3 LYS 88 + QG2 ILE 90 OK 43 88 90 55 2.5-3.1 3.0/10076=22...(6) QB ALA 73 - QG2 ILE 23 far 5 100 5 - 3.0-3.5 HD2 LYS 88 - QG2 ILE 90 far 0 88 0 - 3.1-3.9 HG LEU 12 - QG2 ILE 23 far 0 100 0 - 4.2-4.5 HB3 LEU 83 - QG2 ILE 90 far 0 53 0 - 5.0-6.6 HB3 LEU 51 - QG2 ILE 23 far 0 61 0 - 6.1-6.6 HB3 LYS 84 - QG2 ILE 90 far 0 87 0 - 8.9-10.6 Violated in 2 structures by 0.02 A. Peak 8932 from cnoeabs.peaks (0.47, 1.72, 25.35 ppm; 4.34 A increased from 3.47 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 51 + HG12 ILE 23 OK 100 100 100 100 3.7-4.1 9401/2.1=99...(12) QD2 LEU 51 + HG LEU 55 OK 32 79 40 100 4.3-4.8 ~8471=67, ~8348=64...(13) QG2 VAL 14 - HG12 ILE 23 far 0 79 0 - 5.3-5.8 HG12 ILE 77 - HG12 ILE 23 far 0 82 0 - 5.8-6.3 HB2 LYS 52 - HG LEU 55 far 0 80 0 - 5.8-6.7 QD2 LEU 15 - HG12 ILE 23 far 0 73 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 8933 from cnoeabs.peaks (0.59, 1.23, 25.35 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: QD1 ILE 77 + HG13 ILE 23 OK 99 99 100 100 3.2-3.8 8546/2.1=98...(10) QD2 LEU 83 + HG2 LYS 88 OK 28 28 100 100 3.8-4.2 10565/3.0=64...(15) QD1 LEU 83 - HG2 LYS 88 far 0 44 0 - 5.5-6.1 QD2 LEU 12 - HG13 ILE 23 far 0 70 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 8935 from cnoeabs.peaks (-0.13, 0.75, 13.70 ppm; 4.50 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + QD1 ILE 23 OK 99 99 100 100 4.1-4.5 9410/8144=90...(9) Violated in 0 structures by 0.00 A. Peak 8936 from cnoeabs.peaks (-0.33, 0.75, 13.70 ppm; 4.63 A increased from 4.36 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 77 + QD1 ILE 23 OK 99 100 100 100 4.3-4.6 3.2/8546=92, ~10074=47...(13) Violated in 0 structures by 0.00 A. Peak 8939 from cnoeabs.peaks (1.00, 4.25, 50.30 ppm; 5.21 A increased from 4.63 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 37 + HA ALA 24 OK 100 100 100 100 4.8-5.0 9183=96, 3.0/8955=85...(9) QG1 VAL 25 - HA ALA 24 far 0 85 0 - 5.4-5.4 HB3 GLN 50 - HA ALA 24 far 0 77 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 8942 from cnoeabs.peaks (1.14, 5.11, 60.23 ppm; 4.87 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.93: HG3 LYS 13 + HA VAL 25 OK 89 99 95 95 3.9-5.0 8540/4.4=62...(6) HG2 LYS 13 + HA VAL 25 OK 38 99 45 86 4.7-5.2 4.9/10800=56...(6) QD1 LEU 36 - HA VAL 25 far 0 98 0 - 6.9-7.1 HG LEU 51 - HA VAL 25 far 0 82 0 - 7.3-7.6 HB2 LEU 51 - HA VAL 25 far 0 70 0 - 7.4-7.7 HB VAL 14 - HA VAL 25 far 0 96 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8943 from cnoeabs.peaks (0.45, 1.71, 35.27 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 55 + HB VAL 25 OK 95 95 100 100 4.1-4.8 2.1/8150=92, ~8947=73...(9) QD2 LEU 51 + HB VAL 25 OK 72 79 100 91 4.0-4.5 10911/2.1=74, 2.1/668=44...(5) QD1 LEU 70 - HB VAL 25 far 0 84 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 8944 from cnoeabs.peaks (1.53, 0.97, 22.57 ppm; 4.10 A increased from 3.65 A): 1 out of 8 assignments used, quality = 0.61: HG LEU 36 + QG1 VAL 25 OK 61 61 100 100 3.7-4.1 2.1/8247=97, 3.0/8945=63...(7) HG LEU 12 - QG1 VAL 25 far 0 100 0 - 5.4-5.8 HG LEU 12 - QG1 VAL 14 far 0 51 0 - 5.4-5.6 QB ALA 73 - QG1 VAL 25 far 0 100 0 - 5.4-5.8 QB ALA 73 - QG1 VAL 14 far 0 50 0 - 5.7-6.0 HB3 LYS 58 - QG1 VAL 25 far 0 85 0 - 7.3-7.8 HB3 LEU 83 - QG1 VAL 14 far 0 34 0 - 8.9-9.6 HG LEU 109 - QG1 VAL 14 far 0 49 0 - 10.0-18.0 Violated in 1 structures by 0.00 A. Peak 8945 from cnoeabs.peaks (1.43, 0.97, 22.57 ppm; 3.95 A increased from 3.71 A): 1 out of 8 assignments used, quality = 0.71: HB2 LEU 36 + QG1 VAL 25 OK 71 71 100 99 3.4-3.9 3.1/8247=78, 8244=71...(9) HG13 ILE 11 - QG1 VAL 25 far 0 100 0 - 4.8-5.0 QB ALA 47 - QG1 VAL 14 far 0 50 0 - 5.8-6.3 HG LEU 70 - QG1 VAL 25 far 0 100 0 - 5.8-6.2 HB ILE 77 - QG1 VAL 14 far 0 27 0 - 6.6-7.1 QB ALA 57 - QG1 VAL 25 far 0 96 0 - 8.0-8.6 QB ALA 47 - QG1 VAL 25 far 0 100 0 - 8.2-8.4 HB3 LYS 52 - QG1 VAL 25 far 0 77 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 8946 from cnoeabs.peaks (1.15, 0.97, 22.57 ppm; 3.32 A): 1 out of 14 assignments used, quality = 0.36: HB VAL 14 + QG1 VAL 14 OK 36 36 100 100 2.1-2.1 2.1=100 HB2 LEU 12 - QG1 VAL 25 far 0 73 0 - 4.0-4.4 QD1 LEU 36 - QG1 VAL 25 far 0 100 0 - 4.2-4.5 HG LEU 51 - QG1 VAL 25 far 0 61 0 - 4.8-5.3 HG3 LYS 13 - QG1 VAL 25 far 0 100 0 - 5.5-6.4 HG2 LYS 13 - QG1 VAL 25 far 0 100 0 - 6.0-6.5 HG2 LYS 13 - QG1 VAL 14 far 0 51 0 - 7.2-7.4 HB2 LEU 12 - QG1 VAL 14 far 0 31 0 - 7.7-7.9 HG3 LYS 13 - QG1 VAL 14 far 0 51 0 - 7.7-7.8 HG3 ARG 66 - QG1 VAL 25 far 0 95 0 - 8.3-8.6 HD3 LYS 98 - QG1 VAL 14 far 0 28 0 - 8.3-10.3 HB2 LYS 98 - QG1 VAL 14 far 0 50 0 - 9.1-9.9 HB VAL 14 - QG1 VAL 25 far 0 84 0 - 9.8-10.1 HD3 LYS 52 - QG1 VAL 25 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8947 from cnoeabs.peaks (0.33, 0.97, 22.57 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.98: QD2 LEU 55 + QG1 VAL 25 OK 98 100 100 98 2.3-2.8 8248/8247=74...(9) QG2 VAL 76 - QG1 VAL 14 poor 12 30 40 - 3.6-3.9 QG1 VAL 21 - QG1 VAL 14 poor 9 43 20 - 3.6-4.1 QG2 ILE 61 - QG1 VAL 25 far 0 99 0 - 5.9-6.1 HB2 LYS 58 - QG1 VAL 25 far 0 87 0 - 8.1-8.6 QG2 VAL 76 - QG1 VAL 25 far 0 71 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 8948 from cnoeabs.peaks (0.46, 0.97, 22.57 ppm; 3.92 A): 2 out of 8 assignments used, quality = 0.89: QD1 LEU 55 + QG1 VAL 25 OK 74 79 100 94 2.9-3.4 2.1/8947=77, ~8150=40...(7) QD2 LEU 51 + QG1 VAL 25 OK 57 95 65 93 3.7-4.2 10911=82, 1480/2.1=24...(6) HG12 ILE 77 - QG1 VAL 14 far 0 23 0 - 4.7-5.2 QD2 LEU 15 - QG1 VAL 14 far 0 43 0 - 4.8-5.2 QD1 LEU 70 - QG1 VAL 25 far 0 61 0 - 6.3-6.7 QD2 LEU 51 - QG1 VAL 14 far 0 44 0 - 7.0-7.4 HG3 LYS 98 - QG1 VAL 14 far 0 45 0 - 8.2-11.4 HB2 LYS 52 - QG1 VAL 25 far 0 98 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 8949 from cnoeabs.peaks (0.10, 0.97, 22.57 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.31: QB ALA 22 + QG1 VAL 14 OK 31 36 100 85 4.5-4.8 8887/4.2=60, 4.9/8961=50...(4) QD1 LEU 15 - QG1 VAL 14 far 0 44 0 - 5.6-5.9 QD1 ILE 61 - QG1 VAL 25 far 0 100 0 - 5.6-5.8 QB ALA 22 - QG1 VAL 25 far 0 84 0 - 9.2-9.2 Violated in 0 structures by 0.00 A. Peak 8950 from cnoeabs.peaks (2.65, 0.97, 22.57 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.99: HB3 PHE 10 + QG1 VAL 25 OK 99 100 100 99 2.9-3.0 8044=82, 2.5/8968=63...(8) HG3 GLN 72 - QG1 VAL 25 far 0 90 0 - 6.5-6.9 HB3 ASP 65 - QG1 VAL 25 far 0 100 0 - 7.4-7.6 HB2 PHE 40 - QG1 VAL 14 far 0 49 0 - 7.5-8.0 HB2 PHE 40 - QG1 VAL 25 far 0 100 0 - 8.9-9.2 HG3 GLN 72 - QG1 VAL 14 far 0 40 0 - 9.0-9.6 HB3 GLN 81 - QG1 VAL 14 far 0 36 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 8951 from cnoeabs.peaks (2.31, 0.97, 22.57 ppm; 4.82 A): 1 out of 8 assignments used, quality = 0.95: HB2 ASP 26 + QG1 VAL 25 OK 95 97 100 98 4.4-4.6 4.0/6315=78, 3.0/8992=69...(5) HB3 ASP 26 - QG1 VAL 25 far 0 93 0 - 5.0-5.2 HG2 GLN 72 - QG1 VAL 25 far 0 98 0 - 6.3-6.6 HG2 GLN 72 - QG1 VAL 14 far 0 47 0 - 7.6-8.1 HB2 GLU 75 - QG1 VAL 14 far 0 26 0 - 7.6-8.1 HB3 GLN 72 - QG1 VAL 25 far 0 79 0 - 8.3-8.6 HB3 GLU 75 - QG1 VAL 14 far 0 27 0 - 8.4-9.0 HB3 GLN 72 - QG1 VAL 14 far 0 34 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 8952 from cnoeabs.peaks (1.97, 0.97, 22.57 ppm; 4.57 A): 2 out of 13 assignments used, quality = 0.99: HB VAL 69 + QG1 VAL 25 OK 94 100 100 94 2.9-3.6 11168=90, 8077/2.1=33 HB3 GLN 27 + QG1 VAL 25 OK 89 99 95 94 4.4-4.7 9169/8247=40...(10) HB2 GLU 54 - QG1 VAL 25 far 0 98 0 - 5.3-6.4 HB2 GLN 27 - QG1 VAL 25 far 0 100 0 - 5.5-5.7 HB3 LEU 70 - QG1 VAL 25 far 0 92 0 - 7.4-7.8 HB2 GLN 72 - QG1 VAL 14 far 0 39 0 - 7.8-8.2 HB2 GLN 72 - QG1 VAL 25 far 0 88 0 - 8.1-8.4 HG13 ILE 90 - QG1 VAL 14 far 0 45 0 - 8.4-9.6 HB3 GLU 101 - QG1 VAL 25 far 0 90 0 - 9.4-9.9 HB3 GLU 101 - QG1 VAL 14 far 0 40 0 - 9.4-9.8 HB2 GLU 94 - QG1 VAL 14 far 0 48 0 - 9.6-10.8 HB ILE 90 - QG1 VAL 14 far 0 43 0 - 9.8-10.7 HB VAL 69 - QG1 VAL 14 far 0 50 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 8953 from cnoeabs.peaks (3.82, 0.97, 22.57 ppm; 4.59 A): 0 out of 8 assignments used, quality = 0.00: HB3 SER 105 - QG1 VAL 14 far 0 48 0 - 5.6-6.9 HA ALA 73 - QG1 VAL 14 far 0 48 0 - 5.7-6.1 HB2 SER 105 - QG1 VAL 14 far 0 48 0 - 6.5-8.0 HB2 PHE 79 - QG1 VAL 14 far 0 30 0 - 7.0-8.0 HA ALA 73 - QG1 VAL 25 far 0 99 0 - 7.7-8.1 HB3 SER 107 - QG1 VAL 14 far 0 36 0 - 8.6-14.5 HA GLN 81 - QG1 VAL 14 far 0 24 0 - 9.0-9.6 HD3 PRO 43 - QG1 VAL 14 far 0 24 0 - 9.5-9.9 Violated in 20 structures by 0.48 A. Peak 8954 from cnoeabs.peaks (4.54, 4.25, 50.30 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.94: HA TYR 39 + HA ALA 24 OK 94 95 100 100 3.3-3.8 9199/2.1=94...(5) HA ILE 11 - HA ALA 24 far 0 79 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 8955 from cnoeabs.peaks (5.38, 4.25, 50.30 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.84: HG1 THR 37 + HA ALA 24 OK 84 92 100 91 2.5-3.9 8959/6303=55...(6) HA VAL 14 - HA ALA 24 far 0 94 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 8956 from cnoeabs.peaks (5.50, 4.25, 50.30 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA ILE 23 + HA ALA 24 OK 100 100 100 100 4.5-4.5 6292/3.0=95, 8927/2.1=69...(12) Violated in 0 structures by 0.00 A. Peak 8957 from cnoeabs.peaks (5.37, 0.20, 23.38 ppm; 4.69 A): 2 out of 2 assignments used, quality = 1.00: HG1 THR 37 + QB ALA 24 OK 98 98 100 99 3.4-4.2 8955/2.1=84...(8) HA VAL 14 + QB ALA 24 OK 89 99 100 90 4.4-4.7 10317/2.9=70, ~8937=35...(5) Violated in 0 structures by 0.00 A. Peak 8960 from cnoeabs.peaks (5.33, 0.97, 22.57 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.29: HA VAL 14 + QG1 VAL 14 OK 29 29 100 100 2.3-2.4 3.2=100 HG1 THR 37 - QG1 VAL 25 poor 15 73 20 - 3.4-4.6 HA ASP 26 - QG1 VAL 25 far 14 95 15 - 3.5-3.7 HA PHE 10 - QG1 VAL 25 far 0 99 0 - 4.1-4.3 HA VAL 14 - QG1 VAL 25 far 0 70 0 - 8.8-9.0 HG1 THR 37 - QG1 VAL 14 far 0 31 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 8961 from cnoeabs.peaks (5.51, 0.97, 22.57 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.50: HA ILE 23 + QG1 VAL 14 OK 50 50 100 100 3.5-3.9 8925/2.1=87, ~8812=62...(10) HA ILE 23 - QG1 VAL 25 far 0 100 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 8962 from cnoeabs.peaks (4.70, 0.97, 22.57 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.98: HA LEU 12 + QG1 VAL 25 OK 95 98 100 98 3.5-3.7 10292/678=73...(5) HA TRP 16 + QG1 VAL 14 OK 47 47 100 100 3.7-3.9 8833=97, 2.9/8974=67...(8) HA LEU 36 - QG1 VAL 25 far 0 95 0 - 5.1-5.6 HA SER 105 - QG1 VAL 14 far 0 35 0 - 6.9-7.8 HA LEU 12 - QG1 VAL 14 far 0 47 0 - 7.5-7.6 HA ASN 108 - QG1 VAL 14 far 0 49 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 8966 from cnoeabs.peaks (7.11, 4.25, 50.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.84: QD PHE 40 + HA ALA 24 OK 84 92 100 92 4.1-4.5 6488/9221=50, 9224=46...(7) HZ PHE 40 - HA ALA 24 far 0 96 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 8967 from cnoeabs.peaks (7.26, 0.97, 22.57 ppm; 4.44 A increased from 4.18 A): 1 out of 6 assignments used, quality = 0.99: QE PHE 10 + QG1 VAL 25 OK 99 99 100 100 4.3-4.5 2.2/8968=93...(9) HH2 TRP 60 - QG1 VAL 25 far 0 100 0 - 6.5-6.8 H PHE 99 - QG1 VAL 14 far 0 51 0 - 7.6-8.3 HZ3 TRP 60 - QG1 VAL 25 far 0 61 0 - 7.8-8.1 HH2 TRP 42 - QG1 VAL 14 far 0 43 0 - 9.3-9.9 HZ PHE 79 - QG1 VAL 14 far 0 49 0 - 9.8-11.0 Violated in 2 structures by 0.01 A. Peak 8968 from cnoeabs.peaks (7.04, 0.97, 22.57 ppm; 3.36 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 10 + QG1 VAL 25 OK 99 100 100 99 2.8-3.0 2.5/8950=57...(12) QE PHE 99 - QG1 VAL 14 far 0 50 0 - 5.3-6.1 QE PHE 40 - QG1 VAL 25 far 0 90 0 - 6.1-6.4 HD21 ASN 68 - QG1 VAL 25 far 0 99 0 - 6.5-7.1 HE22 GLN 72 - QG1 VAL 25 far 0 95 0 - 7.4-7.8 H LYS 58 - QG1 VAL 25 far 0 71 0 - 8.2-8.8 QE PHE 40 - QG1 VAL 14 far 0 40 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 8969 from cnoeabs.peaks (7.84, 0.85, 24.01 ppm; 5.39 A increased from 4.80 A): 1 out of 10 assignments used, quality = 0.89: H THR 37 + QG2 VAL 25 OK 89 90 100 100 4.9-5.3 8970/2.1=86...(6) H THR 37 - QD1 LEU 51 poor 14 68 20 - 5.4-5.7 H THR 37 - QD1 LEU 12 far 0 86 0 - 7.3-7.8 H ARG 66 - QD1 LEU 51 far 0 80 0 - 7.5-7.9 H ARG 66 - QG2 VAL 25 far 0 99 0 - 8.0-8.2 H ALA 47 - QD1 LEU 51 far 0 74 0 - 8.2-8.4 H ALA 47 - QD1 LEU 12 far 0 92 0 - 8.5-9.0 H ARG 66 - QD1 LEU 12 far 0 97 0 - 8.9-9.3 HE22 GLN 49 - QD1 LEU 51 far 0 81 0 - 9.0-9.5 H ALA 47 - QG2 VAL 25 far 0 95 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 8970 from cnoeabs.peaks (7.83, 1.71, 35.27 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.94: H THR 37 + HB VAL 25 OK 94 97 100 97 3.6-4.2 8267/6306=72...(5) Violated in 0 structures by 0.00 A. Peak 8972 from cnoeabs.peaks (6.36, 0.20, 23.38 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 39 + QB ALA 24 OK 99 99 100 100 2.5-3.5 2.2/8147=88, 10747=64...(9) HE21 GLN 50 - QB ALA 24 far 0 98 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 8973 from cnoeabs.peaks (9.06, 4.25, 50.30 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + HA ALA 24 OK 100 100 100 100 4.3-4.6 9221=100, 8279/2.1=84...(8) Violated in 0 structures by 0.00 A. Peak 8974 from cnoeabs.peaks (9.17, 0.97, 22.57 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.48: H TRP 16 + QG1 VAL 14 OK 48 50 100 95 3.5-4.2 2.9/8833=67, 6159=43...(9) H GLN 27 - QG1 VAL 25 poor 20 100 20 - 4.3-4.6 H LEU 12 - QG1 VAL 25 far 0 99 0 - 4.8-5.1 HE1 TRP 80 - QG1 VAL 14 far 0 32 0 - 6.1-6.8 H LEU 12 - QG1 VAL 14 far 0 48 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 8975 from cnoeabs.peaks (8.88, 0.97, 22.57 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.43: H LEU 15 + QG1 VAL 14 OK 43 43 100 100 2.3-2.9 4.2=100 H SER 105 - QG1 VAL 14 far 2 48 5 - 4.4-5.3 H LYS 13 - QG1 VAL 25 far 0 90 0 - 4.8-5.0 H TRP 80 - QG1 VAL 14 far 0 49 0 - 5.7-6.5 H LYS 13 - QG1 VAL 14 far 0 40 0 - 6.2-6.4 H GLU 101 - QG1 VAL 14 far 0 41 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 8977 from cnoeabs.peaks (7.83, 5.31, 52.61 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.96: H THR 37 + HA ASP 26 OK 96 96 100 100 3.3-3.5 9179=95, 6447/8547=65...(10) Violated in 0 structures by 0.00 A. Peak 8978 from cnoeabs.peaks (3.96, 2.32, 43.62 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.99: HB THR 33 + HB3 ASP 26 OK 99 99 100 100 3.5-3.5 8217=99, 2.1/8218=70...(7) HB THR 33 - HB2 ASP 26 far 0 99 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 8985 from cnoeabs.peaks (1.61, 2.33, 43.62 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.99: HB ILE 11 + HB2 ASP 26 OK 94 94 100 100 2.9-3.1 8049=92, 2.1/8988=69...(15) HB ILE 11 + HB3 ASP 26 OK 81 95 85 100 3.9-4.4 8049/1.8=90, ~8050=49...(15) HB3 LYS 13 - HB2 ASP 26 far 0 96 0 - 6.5-6.8 HB ILE 28 - HB3 ASP 26 far 0 100 0 - 7.1-7.3 HB ILE 28 - HB2 ASP 26 far 0 99 0 - 7.7-8.1 HB3 LYS 13 - HB3 ASP 26 far 0 97 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 8986 from cnoeabs.peaks (1.42, 2.33, 43.62 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 11 + HB3 ASP 26 OK 100 100 100 100 3.8-4.4 9106/8218=63...(18) HG13 ILE 11 + HB2 ASP 26 OK 100 100 100 100 3.7-3.9 2.9/8049=81, 3.2/8988=62...(13) HB2 LEU 36 - HB3 ASP 26 far 0 68 0 - 4.7-4.9 HB2 LEU 36 - HB2 ASP 26 far 0 67 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 8987 from cnoeabs.peaks (1.02, 2.33, 43.62 ppm; 4.03 A increased from 3.80 A): 1 out of 6 assignments used, quality = 0.99: QG2 THR 33 + HB3 ASP 26 OK 99 99 100 100 3.8-3.8 8218=99, 2.1/8217=82...(8) QG2 THR 33 - HB2 ASP 26 far 0 99 0 - 4.2-4.7 HG12 ILE 11 - HB2 ASP 26 far 0 87 0 - 5.2-5.3 HG12 ILE 11 - HB3 ASP 26 far 0 88 0 - 5.4-6.0 QG2 THR 37 - HB2 ASP 26 far 0 80 0 - 6.8-7.2 QG2 THR 37 - HB3 ASP 26 far 0 81 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 8988 from cnoeabs.peaks (0.84, 2.33, 43.62 ppm; 4.41 A increased from 3.92 A): 1 out of 12 assignments used, quality = 0.96: QG2 ILE 11 + HB2 ASP 26 OK 96 96 100 100 4.2-4.4 2.1/8049=90, 167/8052=52...(13) QG2 ILE 11 - HB3 ASP 26 far 0 97 0 - 5.1-5.6 QG2 VAL 25 - HB2 ASP 26 far 0 98 0 - 5.9-6.0 QG1 VAL 103 - HB2 ASP 26 far 0 69 0 - 6.0-6.6 QG2 VAL 25 - HB3 ASP 26 far 0 99 0 - 6.9-6.9 QD1 LEU 12 - HB2 ASP 26 far 0 99 0 - 7.0-7.3 QG1 VAL 103 - HB3 ASP 26 far 0 70 0 - 7.1-7.7 QD1 LEU 51 - HB2 ASP 26 far 0 91 0 - 7.6-8.0 QD1 LEU 12 - HB3 ASP 26 far 0 99 0 - 8.2-8.5 QD1 LEU 51 - HB3 ASP 26 far 0 92 0 - 8.3-8.7 QG2 VAL 102 - HB2 ASP 26 far 0 100 0 - 9.3-9.7 QG2 ILE 23 - HB2 ASP 26 far 0 69 0 - 10.0-10.3 Violated in 1 structures by 0.00 A. Peak 8989 from cnoeabs.peaks (0.76, 2.33, 43.62 ppm; 4.40 A): 2 out of 14 assignments used, quality = 1.00: QD1 ILE 11 + HB3 ASP 26 OK 100 100 100 100 3.4-4.0 8213/8217=64...(19) QD1 ILE 11 + HB2 ASP 26 OK 100 100 100 100 3.5-3.5 187/8049=80, 167/8988=66...(15) QD2 LEU 36 - HB3 ASP 26 far 0 84 0 - 5.6-5.8 QG2 VAL 29 - HB3 ASP 26 far 0 59 0 - 5.8-6.0 QD2 LEU 36 - HB2 ASP 26 far 0 83 0 - 5.9-6.0 QG2 ILE 28 - HB3 ASP 26 far 0 94 0 - 6.1-6.3 QG2 ILE 28 - HB2 ASP 26 far 0 93 0 - 6.7-7.0 QG2 VAL 29 - HB2 ASP 26 far 0 59 0 - 7.2-7.4 QG1 VAL 29 - HB3 ASP 26 far 0 98 0 - 8.4-8.5 QG2 VAL 69 - HB2 ASP 26 far 0 96 0 - 8.5-8.7 QG2 VAL 69 - HB3 ASP 26 far 0 96 0 - 9.1-9.4 QG1 VAL 29 - HB2 ASP 26 far 0 98 0 - 9.7-10.0 QD1 ILE 23 - HB2 ASP 26 far 0 98 0 - 9.8-10.3 QG2 ILE 23 - HB2 ASP 26 far 0 59 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 8990 from cnoeabs.peaks (1.15, 2.33, 43.62 ppm; 5.45 A): 3 out of 8 assignments used, quality = 1.00: HG2 LYS 13 + HB2 ASP 26 OK 98 100 100 98 4.1-4.9 3.0/8791=71, 1.8/8790=60...(6) HG3 LYS 13 + HB2 ASP 26 OK 98 100 100 98 3.6-4.0 3.0/8791=71, 8790=62...(6) HG3 LYS 13 + HB3 ASP 26 OK 76 100 80 95 5.2-5.6 8790/1.8=60, ~8791=54...(6) HG2 LYS 13 - HB3 ASP 26 far 0 100 0 - 5.8-6.6 QD1 LEU 36 - HB3 ASP 26 far 0 100 0 - 6.1-6.3 QD1 LEU 36 - HB2 ASP 26 far 0 100 0 - 6.9-7.1 HB2 LEU 12 - HB2 ASP 26 far 0 69 0 - 7.3-7.6 HB2 LEU 12 - HB3 ASP 26 far 0 70 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 8991 from cnoeabs.peaks (1.45, 5.31, 52.61 ppm; 4.64 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 36 + HA ASP 26 OK 100 100 100 100 2.7-2.8 9154=85, 1.8/8161=83...(13) HG13 ILE 11 - HA ASP 26 far 0 75 0 - 5.3-5.5 HD3 LYS 13 - HA ASP 26 far 0 85 0 - 7.0-8.2 HD2 LYS 13 - HA ASP 26 far 0 85 0 - 8.2-9.1 HG3 LYS 58 - HA ASP 26 far 0 98 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8992 from cnoeabs.peaks (0.98, 5.31, 52.61 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 25 + HA ASP 26 OK 99 99 100 100 3.5-3.7 6315/3.0=89, 8951/3.0=59...(12) QG2 THR 37 - HA ASP 26 far 0 97 0 - 4.8-5.1 QG2 THR 33 - HA ASP 26 far 0 70 0 - 5.7-5.9 HG13 ILE 28 - HA ASP 26 far 0 79 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 8993 from cnoeabs.peaks (0.84, 5.31, 52.61 ppm; 5.66 A increased from 4.77 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 25 + HA ASP 26 OK 100 100 100 100 5.5-5.5 2.1/8992=96, 676/3.0=94...(8) QG2 ILE 11 - HA ASP 26 far 0 100 0 - 6.4-6.5 QD1 LEU 51 - HA ASP 26 far 0 98 0 - 6.5-6.9 QD1 LEU 12 - HA ASP 26 far 0 100 0 - 7.2-7.5 QG1 VAL 103 - HA ASP 26 far 0 84 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 9001 from cnoeabs.peaks (2.77, 5.03, 53.30 ppm; 4.93 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.39: HB2 ASP 18 + HA LEU 17 OK 39 45 95 92 4.4-5.1 3.0/8854=57, 495/3.6=42...(5) HB3 ASP 18 - HA LEU 17 far 2 42 5 - 4.8-6.0 HB2 ASN 108 - HA LEU 17 far 0 54 0 - 6.0-18.8 HE3 LYS 84 - HA LEU 17 far 0 36 0 - 9.9-12.4 Violated in 3 structures by 0.01 A. Peak 9003 from cnoeabs.peaks (5.33, 5.03, 53.30 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 10 + HA GLN 27 OK 100 100 100 100 2.2-2.4 8045=100, 8176/6351=58...(16) HA ASP 26 - HA GLN 27 far 0 98 0 - 4.4-4.4 HG1 THR 37 - HA GLN 27 far 0 65 0 - 7.5-9.6 HA VAL 14 - HA LEU 17 far 0 28 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9004 from cnoeabs.peaks (5.32, 1.98, 31.64 ppm; 4.49 A increased from 3.99 A): 3 out of 6 assignments used, quality = 1.00: HA PHE 10 + HB2 GLN 27 OK 100 100 100 100 4.2-4.4 8045/3.0=80...(11) HA ASP 26 + HB3 GLN 27 OK 99 99 100 100 4.3-4.4 6322/6327=86...(11) HA PHE 10 + HB3 GLN 27 OK 50 100 50 100 4.5-4.7 8045/3.0=80, 8176/4.6=55...(12) HA ASP 26 - HB2 GLN 27 far 0 99 0 - 5.6-5.6 HA PHE 10 - HB VAL 69 far 0 79 0 - 6.9-7.1 HA ASP 26 - HB VAL 69 far 0 77 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 9005 from cnoeabs.peaks (5.33, 2.07, 33.17 ppm; 5.71 A increased from 4.81 A): 1 out of 3 assignments used, quality = 0.98: HA ASP 26 + HG2 GLN 27 OK 98 98 100 100 5.6-5.7 6322/6328=95...(5) HA PHE 10 - HG2 GLN 27 far 0 100 0 - 5.8-6.0 HG1 THR 37 - HG2 GLN 27 far 0 65 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 9006 from cnoeabs.peaks (5.30, 2.18, 33.17 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 26 + HG3 GLN 27 OK 99 99 100 99 4.2-4.2 6322/6329=82, 11276=77...(6) HA PHE 10 - HG3 GLN 27 far 0 96 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 9007 from cnoeabs.peaks (3.05, 2.18, 33.17 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.73: HB2 PHE 99 + HB VAL 102 OK 73 73 100 100 2.7-3.1 10712/2.1=87, ~10216=86...(15) Violated in 0 structures by 0.00 A. Peak 9008 from cnoeabs.peaks (3.66, 2.07, 33.17 ppm; 5.76 A): 2 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HG2 GLN 27 OK 100 100 100 100 2.7-2.9 9125/1.8=99, 1.8/9122=97...(10) HD2 PRO 35 + HG2 GLN 27 OK 31 59 55 96 5.8-6.0 4.9/9122=66, 4.9/8557=65...(4) HB2 SER 9 - HG2 GLN 27 far 0 99 0 - 7.5-8.3 HB3 SER 9 - HG2 GLN 27 far 0 99 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 9009 from cnoeabs.peaks (7.25, 1.97, 31.64 ppm; 4.16 A): 5 out of 8 assignments used, quality = 1.00: QE PHE 10 + HB3 GLN 27 OK 99 100 100 100 3.1-3.5 10324/3.0=56, ~9015=39...(17) QE PHE 10 + HB2 GLN 27 OK 99 100 100 99 3.5-3.8 10324/3.0=56, ~9015=39...(16) HH2 TRP 60 + HB3 GLN 27 OK 96 100 100 96 2.9-3.4 9011/3.0=55...(8) HH2 TRP 60 + HB2 GLN 27 OK 95 100 100 95 2.3-2.8 10812/6344=59...(7) HZ3 TRP 60 + HB2 GLN 27 OK 33 70 80 59 3.9-4.3 ~9011=32, 8024/8031=21...(4) HZ3 TRP 60 - HB3 GLN 27 far 0 69 0 - 5.1-5.4 H PHE 99 - HB3 PRO 100 far 0 59 0 - 6.3-6.6 QE PHE 10 - HB VAL 69 far 0 80 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 9011 from cnoeabs.peaks (7.26, 2.07, 33.17 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.97: HH2 TRP 60 + HG2 GLN 27 OK 97 100 100 97 3.8-4.1 10812/3.5=67...(9) QE PHE 10 - HG2 GLN 27 far 0 99 0 - 5.6-5.9 HE3 TRP 60 - HG2 GLN 27 far 0 59 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 9012 from cnoeabs.peaks (7.28, 2.18, 33.17 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.67: QE PHE 104 + HB VAL 102 OK 67 68 100 99 2.0-2.1 ~11147=37, 8844/2.1=36...(16) QD PHE 99 - HB VAL 102 far 0 85 0 - 4.1-4.4 HH2 TRP 60 - HG3 GLN 27 far 0 93 0 - 4.3-4.7 H PHE 99 - HB VAL 102 far 0 90 0 - 5.1-5.4 QE PHE 10 - HG3 GLN 27 far 0 82 0 - 5.5-5.9 HE3 TRP 60 - HG3 GLN 27 far 0 88 0 - 8.5-8.9 QE PHE 79 - HB VAL 102 far 0 77 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 9015 from cnoeabs.peaks (7.04, 5.03, 53.30 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 10 + HA GLN 27 OK 100 100 100 100 2.9-3.3 2.2/10324=53, 10284=52...(15) HD21 ASN 68 - HA GLN 27 far 0 98 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 9016 from cnoeabs.peaks (9.00, 5.03, 53.30 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.76: H ILE 11 + HA GLN 27 OK 76 77 100 99 3.5-3.7 8065=77, 3.6/8045=55...(12) H SER 34 - HA GLN 27 far 0 97 0 - 4.8-4.8 H ASP 26 - HA GLN 27 far 0 100 0 - 4.8-4.9 Violated in 0 structures by 0.00 A. Peak 9017 from cnoeabs.peaks (8.99, 1.98, 31.64 ppm; 5.48 A increased from 4.39 A): 3 out of 9 assignments used, quality = 0.99: H SER 34 + HB3 GLN 27 OK 84 84 100 100 5.3-5.4 6321/6327=90...(4) H SER 34 + HB2 GLN 27 OK 83 84 100 100 5.2-5.3 6321/4.0=80, 9019/3.0=77...(5) H ILE 11 + HB3 GLN 27 OK 56 94 60 99 5.5-5.6 9016/3.0=89, 8734/4.6=61...(6) H ILE 11 - HB VAL 69 far 0 70 0 - 5.6-5.8 H ILE 11 - HB2 GLN 27 far 0 94 0 - 5.8-6.0 H ASP 26 - HB3 GLN 27 far 0 97 0 - 5.9-6.0 H ASP 26 - HB VAL 69 far 0 74 0 - 6.3-6.5 H ASP 26 - HB2 GLN 27 far 0 97 0 - 6.9-7.0 H SER 34 - HB2 LYS 31 far 0 70 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 9018 from cnoeabs.peaks (9.01, 2.07, 33.17 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: H SER 34 + HG2 GLN 27 OK 100 100 100 100 3.6-3.7 9119/1.8=92, 10349=89...(10) H ILE 11 - HG2 GLN 27 far 0 63 0 - 7.1-7.2 H ASP 26 - HG2 GLN 27 far 0 100 0 - 7.6-7.6 Violated in 0 structures by 0.00 A. Peak 9019 from cnoeabs.peaks (8.98, 2.18, 33.17 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.79: H SER 34 + HG3 GLN 27 OK 79 79 100 100 3.5-3.6 6321/6329=75...(9) H ASP 26 - HG3 GLN 27 far 0 95 0 - 6.6-6.6 H ILE 11 - HG3 GLN 27 far 0 96 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 9021 from cnoeabs.peaks (8.98, 1.27, 27.47 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.96: H ILE 11 + HG12 ILE 28 OK 96 96 100 100 4.0-4.1 8182/2.1=73...(10) H SER 34 - HG12 ILE 28 far 0 79 0 - 5.8-5.8 H ASP 26 - HG12 ILE 28 far 0 95 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 9023 from cnoeabs.peaks (9.00, 4.25, 61.29 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.99: H SER 34 + HA ILE 28 OK 99 99 100 100 3.2-3.2 8220=94, 6425/8223=75...(8) H ILE 11 - HA ILE 28 far 0 70 0 - 6.2-6.4 H ASP 26 - HA ILE 28 far 0 100 0 - 7.4-7.4 H ILE 11 - HA VAL 102 far 0 50 0 - 8.0-8.4 H ASP 26 - HA VAL 102 far 0 81 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 9024 from cnoeabs.peaks (9.18, 4.25, 61.29 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.70: H LEU 12 + HA VAL 102 OK 70 71 100 99 3.6-4.0 8067=81, 6098/8061=73...(5) H GLN 27 - HA ILE 28 far 0 100 0 - 5.2-5.2 H LEU 12 - HA ILE 28 far 0 93 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 9025 from cnoeabs.peaks (8.99, 0.95, 27.47 ppm; 4.93 A): 2 out of 3 assignments used, quality = 0.99: H ILE 11 + HG13 ILE 28 OK 94 94 100 100 4.6-4.8 9021/1.8=82, 8182/2.1=75...(7) H SER 34 + HG13 ILE 28 OK 81 84 100 96 4.7-4.8 3.6/9044=68, 9023/748=67...(4) H ASP 26 - HG13 ILE 28 far 0 97 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 9031 from cnoeabs.peaks (4.47, 1.62, 37.39 ppm; 4.14 A increased from 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA SER 9 + HB ILE 28 OK 100 100 100 100 4.1-4.1 8704=91, 6069/8710=54...(21) HA2 GLY 32 - HB ILE 28 far 0 93 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 9032 from cnoeabs.peaks (5.03, 1.62, 37.39 ppm; 4.87 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 27 + HB ILE 28 OK 100 100 100 100 4.8-4.8 6351/6359=96...(5) Violated in 0 structures by 0.00 A. Peak 9033 from cnoeabs.peaks (5.24, 1.62, 37.39 ppm; 5.14 A increased from 4.83 A): 1 out of 1 assignment used, quality = 0.98: HA THR 33 + HB ILE 28 OK 98 98 100 100 4.9-4.9 10346/2.1=96...(17) Violated in 0 structures by 0.00 A. Peak 9034 from cnoeabs.peaks (5.32, 1.62, 37.39 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 10 + HB ILE 28 OK 100 100 100 100 4.3-4.5 8712=100, 8176/6359=86...(14) HA ASP 26 - HB ILE 28 far 0 100 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 9036 from cnoeabs.peaks (4.47, 0.78, 17.00 ppm; 4.43 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.83: HA LYS 88 + QG2 ILE 90 OK 83 86 100 97 3.6-4.4 10581/10570=53...(11) HA GLN 89 - QG2 ILE 90 far 12 78 15 - 4.4-4.8 HA2 GLY 32 - QG2 ILE 28 far 0 88 0 - 4.7-4.8 HA SER 9 - QG2 ILE 28 far 0 100 0 - 5.2-5.2 HA VAL 21 - QG2 ILE 23 far 0 67 0 - 5.3-5.7 HA ALA 45 - QG2 ILE 23 far 0 50 0 - 9.4-9.7 Violated in 1 structures by 0.00 A. Peak 9039 from cnoeabs.peaks (4.47, 1.27, 27.47 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: HA SER 9 + HG12 ILE 28 OK 100 100 100 100 4.5-4.6 9031/3.0=80, 6069/774=75...(21) HA2 GLY 32 - HG12 ILE 28 far 0 93 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 9040 from cnoeabs.peaks (5.03, 1.27, 27.47 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + HG12 ILE 28 OK 99 100 100 99 3.8-3.8 6351/6361=80...(6) HA PRO 35 - HG12 ILE 28 far 0 94 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 9041 from cnoeabs.peaks (5.25, 1.27, 27.47 ppm; 5.29 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + HG12 ILE 28 OK 100 100 100 100 5.2-5.3 941/9105=96, 9044/1.8=95...(13) Violated in 0 structures by 0.00 A. Peak 9042 from cnoeabs.peaks (5.33, 1.27, 27.47 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 10 + HG12 ILE 28 OK 100 100 100 100 2.7-2.9 8713=73, 8176/6361=72...(18) HA ASP 26 - HG12 ILE 28 far 0 96 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 9043 from cnoeabs.peaks (5.02, 0.95, 27.47 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 27 + HG13 ILE 28 OK 99 100 100 99 4.4-4.4 6351/6362=85...(5) HA PRO 35 - HG13 ILE 28 far 0 85 0 - 8.3-8.3 Violated in 0 structures by 0.00 A. Peak 9044 from cnoeabs.peaks (5.26, 0.95, 27.47 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + HG13 ILE 28 OK 100 100 100 100 3.9-4.0 8223/748=74...(15) Violated in 0 structures by 0.00 A. Peak 9046 from cnoeabs.peaks (4.58, 0.68, 12.63 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.98: HA ILE 11 + QD1 ILE 28 OK 98 99 100 100 4.2-4.4 162/8762=80, 3.8/8552=76...(8) HA THR 8 - QD1 ILE 28 far 0 98 0 - 5.7-6.0 HA ASP 65 - QD1 ILE 28 far 0 70 0 - 8.4-8.9 HA ASP 18 - QD1 ILE 90 far 0 46 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 9047 from cnoeabs.peaks (5.33, 0.68, 12.63 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 10 + QD1 ILE 28 OK 99 99 100 100 4.0-4.3 3.0/790=80, 9042/2.1=76...(15) HA ASP 26 - QD1 ILE 28 far 0 93 0 - 7.3-7.4 HA VAL 14 - QD1 ILE 90 far 0 40 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 9050 from cnoeabs.peaks (3.66, 1.27, 27.47 ppm; 4.67 A): 2 out of 3 assignments used, quality = 1.00: HB3 SER 9 + HG12 ILE 28 OK 99 99 100 100 3.1-4.3 3.0/9039=60, 4.3/774=56...(21) HB2 SER 9 + HG12 ILE 28 OK 99 99 100 100 2.3-2.9 8036/3.0=61, 3.0/9039=60...(22) HB3 SER 34 - HG12 ILE 28 far 0 100 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 9051 from cnoeabs.peaks (3.66, 0.95, 27.47 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.99: HB2 SER 9 + HG13 ILE 28 OK 99 99 100 100 3.7-4.3 10931=73, 8036/3.0=64...(21) HB3 SER 9 + HG13 ILE 28 OK 25 99 25 100 4.2-5.6 1.8/10931=61...(20) HB3 SER 34 - HG13 ILE 28 far 0 100 0 - 7.0-7.1 HD2 PRO 35 - HG13 ILE 28 far 0 59 0 - 9.5-9.5 Violated in 0 structures by 0.00 A. Peak 9052 from cnoeabs.peaks (2.28, 0.68, 12.63 ppm; 4.61 A): 1 out of 11 assignments used, quality = 0.44: HG3 GLU 94 + QD1 ILE 90 OK 44 44 100 100 3.8-4.6 1.8/10115=90, 10118=76...(21) HB2 ASP 26 - QD1 ILE 28 far 0 59 0 - 5.8-6.1 HB2 GLN 86 - QD1 ILE 90 far 0 56 0 - 6.7-9.1 HG2 GLN 96 - QD1 ILE 90 far 0 56 0 - 6.9-8.2 HG2 GLN 89 - QD1 ILE 90 far 0 35 0 - 7.3-8.5 HG2 GLN 86 - QD1 ILE 90 far 0 64 0 - 8.1-10.7 HG2 GLU 101 - QD1 ILE 28 far 0 100 0 - 8.8-9.6 HB3 GLU 75 - QD1 ILE 90 far 0 61 0 - 9.0-10.2 HB2 GLU 75 - QD1 ILE 90 far 0 60 0 - 9.5-10.7 HG2 GLN 72 - QD1 ILE 28 far 0 98 0 - 9.7-10.1 HG3 GLU 101 - QD1 ILE 28 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 9053 from cnoeabs.peaks (2.87, 0.78, 17.00 ppm; 5.35 A increased from 4.76 A): 2 out of 5 assignments used, quality = 1.00: HE3 LYS 88 + QG2 ILE 90 OK 97 97 100 100 4.5-5.4 10578/10570=87...(9) HE2 LYS 88 + QG2 ILE 90 OK 88 99 90 99 4.7-5.6 3473/10076=81...(7) HB3 ASN 78 - QG2 ILE 23 far 0 62 0 - 8.0-9.2 HB2 ASN 78 - QG2 ILE 23 far 0 67 0 - 8.0-9.4 HB2 ASN 85 - QG2 ILE 90 far 0 79 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 9055 from cnoeabs.peaks (0.23, 4.25, 61.29 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.81: QG1 VAL 102 + HA VAL 102 OK 81 81 100 100 2.3-2.4 3.2=100 QB ALA 24 - HA VAL 102 far 0 56 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 9056 from cnoeabs.peaks (1.01, 4.25, 61.29 ppm; 3.25 A): 1 out of 7 assignments used, quality = 0.99: QG2 THR 33 + HA ILE 28 OK 99 99 100 100 2.0-2.1 8221=99, 9060/6367=55...(15) HG12 ILE 11 - HA ILE 28 far 0 59 0 - 5.3-5.5 QG1 VAL 25 - HA ILE 28 far 0 70 0 - 7.5-7.6 HG12 ILE 11 - HA VAL 102 far 0 42 0 - 7.5-7.9 QG1 VAL 25 - HA VAL 102 far 0 50 0 - 7.7-7.9 QG2 THR 33 - HA VAL 102 far 0 80 0 - 9.3-9.7 QG2 THR 37 - HA ILE 28 far 0 98 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 9061 from cnoeabs.peaks (1.07, 0.75, 20.64 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.94: QG2 THR 8 + QG1 VAL 29 OK 94 96 100 97 3.4-3.6 8030/2.1=78...(8) HG12 ILE 11 - QG1 VAL 29 far 0 91 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9063 from cnoeabs.peaks (3.75, 1.81, 33.28 ppm; 5.04 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 34 + HB VAL 29 OK 98 98 100 100 4.7-4.8 8232/2.1=98, 8231=98...(9) HD3 PRO 35 - HB VAL 29 far 0 100 0 - 8.2-8.2 Violated in 0 structures by 0.00 A. Peak 9064 from cnoeabs.peaks (3.65, 1.81, 33.28 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 34 + HB VAL 29 OK 100 100 100 100 4.2-4.3 10350/2.1=98, 9124=94...(9) HA2 GLY 30 - HB VAL 29 far 0 65 0 - 5.0-5.0 HB3 SER 9 - HB VAL 29 far 0 100 0 - 8.3-10.2 HB2 SER 9 - HB VAL 29 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 9065 from cnoeabs.peaks (3.94, 4.24, 60.60 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.89: HA3 GLY 30 + HA VAL 29 OK 89 90 100 100 4.3-4.3 1.8/9066=92, 8204=88...(4) HB THR 33 - HA VAL 29 far 0 99 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 9066 from cnoeabs.peaks (3.62, 4.24, 60.60 ppm; 4.81 A increased from 4.52 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 30 + HA VAL 29 OK 100 100 100 100 4.5-4.5 8205=89, 8199/810=83...(5) HB3 SER 34 - HA VAL 29 far 0 70 0 - 5.2-5.3 HB3 SER 9 - HA VAL 29 far 0 77 0 - 6.3-8.0 HB2 SER 9 - HA VAL 29 far 0 81 0 - 6.6-7.8 HD3 PRO 100 - HA VAL 102 far 0 74 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 9071 from cnoeabs.peaks (4.58, 4.24, 60.60 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.95: HA THR 8 + HA VAL 29 OK 95 99 100 96 3.5-3.6 3.2/10869=60...(6) HA ILE 11 - HA VAL 102 far 0 70 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 9072 from cnoeabs.peaks (4.59, 0.72, 20.00 ppm; 5.17 A increased from 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA THR 8 + QG2 VAL 29 OK 100 100 100 100 4.8-4.9 94/8030=98, 9071/804=84...(4) HA ILE 11 - QG2 VAL 29 far 0 95 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 9073 from cnoeabs.peaks (5.00, 0.72, 20.00 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.87: HA SER 34 + QG2 VAL 29 OK 87 87 100 100 3.9-4.0 3.0/10350=78...(9) HA GLN 27 - QG2 VAL 29 far 0 75 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 9074 from cnoeabs.peaks (6.70, 0.72, 20.00 ppm; 4.31 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + QG2 VAL 29 OK 100 100 100 100 4.0-4.2 10326=100, 1.7/8169=92...(9) Violated in 0 structures by 0.00 A. Peak 9075 from cnoeabs.peaks (7.18, 0.72, 20.00 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 27 + QG2 VAL 29 OK 100 100 100 100 2.9-3.1 8169=98, 1.7/10326=60...(9) HZ3 TRP 60 - QG2 VAL 29 far 0 59 0 - 5.6-6.1 HD1 TRP 60 - QG2 VAL 29 far 0 97 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9076 from cnoeabs.peaks (5.26, 0.75, 20.64 ppm; 5.29 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.98: HA THR 33 + QG1 VAL 29 OK 98 99 100 100 5.1-5.2 8224/2.1=98, 8181/4.0=88...(5) Violated in 0 structures by 0.00 A. Peak 9077 from cnoeabs.peaks (6.70, 0.75, 20.64 ppm; 5.52 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 27 + QG1 VAL 29 OK 99 99 100 100 5.2-5.4 10326/2.1=96...(6) Violated in 0 structures by 0.00 A. Peak 9078 from cnoeabs.peaks (7.18, 0.75, 20.64 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.98: HE21 GLN 27 + QG1 VAL 29 OK 98 99 100 100 4.4-4.6 8169/2.1=94, ~10326=62...(6) HZ3 TRP 60 - QG1 VAL 29 far 0 68 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 9083 from cnoeabs.peaks (8.00, 1.81, 33.28 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: H GLY 32 + HB VAL 29 OK 99 99 100 100 2.5-2.5 9102=99, 8210/2.1=99...(6) Violated in 0 structures by 0.00 A. Peak 9084 from cnoeabs.peaks (8.00, 0.72, 20.00 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H GLY 32 + QG2 VAL 29 OK 100 100 100 100 4.0-4.0 8210/2.1=93...(7) Violated in 0 structures by 0.00 A. Peak 9085 from cnoeabs.peaks (8.01, 0.75, 20.64 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: H GLY 32 + QG1 VAL 29 OK 100 100 100 100 3.5-3.5 8210=100, 9102/2.1=75...(9) Violated in 0 structures by 0.00 A. Peak 9089 from cnoeabs.peaks (0.83, 3.61, 46.79 ppm; 4.78 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 6 - HA2 GLY 30 poor 10 100 50 21 3.5-8.5 9092/1.8=20 QG1 VAL 6 - HA2 GLY 30 far 0 99 0 - 5.9-9.7 Violated in 11 structures by 0.94 A. Peak 9092 from cnoeabs.peaks (0.81, 3.92, 46.79 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.27: QG2 ILE 28 + HA3 GLY 30 OK 27 87 100 31 4.5-4.6 10336/8185=27, 6383/2.9=4 QG2 VAL 6 - HA3 GLY 30 poor 18 73 45 55 3.7-8.5 9089/1.8=55 QG1 VAL 6 - HA3 GLY 30 far 0 63 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 9095 from cnoeabs.peaks (0.77, 4.31, 55.72 ppm; 3.73 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 29 - HA LYS 31 far 0 92 0 - 4.7-4.8 QG2 ILE 28 - HA LYS 31 far 0 99 0 - 6.6-6.6 Violated in 20 structures by 0.91 A. Peak 9097 from cnoeabs.peaks (1.01, 4.45, 44.47 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 33 + HA2 GLY 32 OK 99 99 100 100 4.1-4.2 8222=92, 8211/1.8=81...(5) HG12 ILE 11 - HA2 GLY 32 far 0 59 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9098 from cnoeabs.peaks (0.73, 4.45, 44.47 ppm; 5.47 A increased from 4.61 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 29 + HA2 GLY 32 OK 100 100 100 100 5.3-5.3 8212/6417=90...(9) QG1 VAL 29 - HA2 GLY 32 far 0 90 0 - 5.7-5.8 QD1 ILE 11 - HA2 GLY 32 far 0 65 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 9099 from cnoeabs.peaks (0.73, 3.83, 44.47 ppm; 5.81 A increased from 4.89 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 29 + HA3 GLY 32 OK 100 100 100 100 5.7-5.7 9084/6413=91...(8) QG1 VAL 29 + HA3 GLY 32 OK 84 84 100 100 5.8-5.9 8210/6413=90...(6) Violated in 0 structures by 0.00 A. Peak 9103 from cnoeabs.peaks (0.68, 3.95, 71.45 ppm; 5.44 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 28 + HB THR 33 OK 100 100 100 100 5.2-5.3 9104/2.1=99, 10329=96...(13) Violated in 0 structures by 0.00 A. Peak 9104 from cnoeabs.peaks (0.69, 1.02, 21.57 ppm; 2.87 A): 1 out of 2 assignments used, quality = 0.97: QD1 ILE 28 + QG2 THR 33 OK 97 100 100 98 2.8-2.8 8551=44, 2.1/9105=43...(15) QG2 VAL 29 - QG2 THR 33 far 0 63 0 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 9105 from cnoeabs.peaks (1.27, 1.02, 21.57 ppm; 3.61 A increased from 3.20 A): 1 out of 1 assignment used, quality = 1.00: HG12 ILE 28 + QG2 THR 33 OK 100 100 100 100 3.4-3.6 2.1/9104=84, 768/8221=55...(16) Violated in 0 structures by 0.00 A. Peak 9106 from cnoeabs.peaks (1.42, 1.02, 21.57 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.98: HG13 ILE 11 + QG2 THR 33 OK 98 100 100 98 3.3-3.4 8552/9104=64...(9) HB2 LEU 36 - QG2 THR 33 far 0 68 0 - 6.9-7.0 HG2 LYS 31 - QG2 THR 33 far 0 100 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 9107 from cnoeabs.peaks (1.63, 1.02, 21.57 ppm; 4.07 A increased from 3.61 A): 1 out of 5 assignments used, quality = 1.00: HB ILE 28 + QG2 THR 33 OK 100 100 100 100 3.9-4.0 785/9104=82, 3.0/8221=79...(19) HB ILE 11 - QG2 THR 33 far 0 100 0 - 4.5-4.6 HD2 LYS 31 - QG2 THR 33 far 0 100 0 - 7.2-9.9 HD3 LYS 31 - QG2 THR 33 far 0 100 0 - 8.2-10.0 HB3 LYS 13 - QG2 THR 33 far 0 84 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 9110 from cnoeabs.peaks (3.74, 5.25, 59.81 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 34 + HA THR 33 OK 100 100 100 100 4.9-4.9 9116=100, 1.8/9117=92...(5) HD3 PRO 35 - HA THR 33 far 0 96 0 - 6.7-6.7 Violated in 0 structures by 0.00 A. Peak 9111 from cnoeabs.peaks (4.25, 3.95, 71.45 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 28 + HB THR 33 OK 100 100 100 100 3.7-3.8 8221/2.1=90, 8223/936=70...(13) HA VAL 29 - HB THR 33 far 0 93 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 9113 from cnoeabs.peaks (9.18, 3.95, 71.45 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: H GLN 27 - HB THR 33 far 0 100 0 - 5.3-5.4 H LEU 12 - HB THR 33 far 0 93 0 - 9.2-9.3 Violated in 20 structures by 1.21 A. Peak 9115 from cnoeabs.peaks (9.19, 3.65, 64.80 ppm; 4.82 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.99: H GLN 27 + HB3 SER 34 OK 99 99 100 99 4.5-4.6 8228/6430=81...(8) Violated in 0 structures by 0.00 A. Peak 9116 from cnoeabs.peaks (5.25, 3.74, 64.80 ppm; 4.98 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: HA THR 33 + HB2 SER 34 OK 100 100 100 100 4.9-4.9 9110=99, 9117/1.8=93...(5) Violated in 0 structures by 0.00 A. Peak 9117 from cnoeabs.peaks (5.24, 3.65, 64.80 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 0.97: HA THR 33 + HB3 SER 34 OK 97 98 100 99 4.0-4.0 6425/6430=80...(6) Violated in 0 structures by 0.00 A. Peak 9122 from cnoeabs.peaks (2.06, 3.74, 64.80 ppm; 4.65 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 27 + HB2 SER 34 OK 99 99 100 100 4.5-4.6 8557/1.8=87...(8) HG2 PRO 35 - HB2 SER 34 far 0 100 0 - 5.4-5.5 Violated in 0 structures by 0.00 A. Peak 9123 from cnoeabs.peaks (2.18, 3.74, 64.80 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 27 + HB2 SER 34 OK 100 100 100 100 4.4-4.5 9125/1.8=81...(7) HB2 PRO 35 - HB2 SER 34 far 0 100 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 9124 from cnoeabs.peaks (1.81, 3.65, 64.80 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 29 + HB3 SER 34 OK 100 100 100 100 4.2-4.3 9064=100, 2.1/10350=99...(9) Violated in 0 structures by 0.00 A. Peak 9125 from cnoeabs.peaks (2.17, 3.65, 64.80 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.98: HG3 GLN 27 + HB3 SER 34 OK 98 99 100 100 3.0-3.1 1.8/8557=90...(10) HB2 PRO 35 - HB3 SER 34 far 0 99 0 - 6.8-6.8 Violated in 0 structures by 0.00 A. Peak 9132 from cnoeabs.peaks (5.30, 1.76, 31.95 ppm; 5.56 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.98: HA ASP 26 + HB3 PRO 35 OK 98 98 100 100 5.2-5.4 8549/2.3=97, 8547/3.9=82...(5) Violated in 0 structures by 0.00 A. Peak 9137 from cnoeabs.peaks (9.02, 3.75, 50.66 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: H SER 34 + HD3 PRO 35 OK 99 99 100 100 4.8-4.9 4.8=100 H ASP 26 - HD3 PRO 35 far 0 91 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 9138 from cnoeabs.peaks (8.99, 3.70, 50.66 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: H SER 34 + HD2 PRO 35 OK 94 94 100 100 4.8-4.8 4.8=100 H ASP 26 - HD2 PRO 35 far 0 100 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 9139 from cnoeabs.peaks (7.82, 1.76, 31.95 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.99: H THR 37 + HB3 PRO 35 OK 99 100 100 99 4.2-4.6 8268/2.3=83, 6447/3.9=73...(4) Violated in 0 structures by 0.00 A. Peak 9140 from cnoeabs.peaks (9.19, 1.46, 44.48 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: H GLN 27 + HB2 LEU 36 OK 99 99 100 100 2.2-2.3 8997=98, 9141/1.8=71...(12) H LEU 12 - HB2 LEU 36 far 0 84 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9141 from cnoeabs.peaks (9.19, 1.75, 44.48 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: H GLN 27 + HB3 LEU 36 OK 99 99 100 100 3.4-3.6 8996=96, 8997/1.8=87...(12) H LEU 12 - HB3 LEU 36 far 0 84 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 9142 from cnoeabs.peaks (9.17, 1.15, 24.55 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: H GLN 27 + QD1 LEU 36 OK 99 99 100 100 3.7-3.9 8998=78, 9000/2.1=68...(15) H LEU 12 - QD1 LEU 36 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 9143 from cnoeabs.peaks (9.02, 1.15, 24.55 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: H ASP 26 - QD1 LEU 36 far 0 91 0 - 6.1-6.4 H SER 34 - QD1 LEU 36 far 0 99 0 - 6.2-6.3 Violated in 20 structures by 1.08 A. Peak 9145 from cnoeabs.peaks (9.00, 0.79, 25.52 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: H ASP 26 + QD2 LEU 36 OK 100 100 100 100 4.4-4.7 6315/8247=98...(13) H ILE 11 + QD2 LEU 36 OK 77 77 100 100 4.4-4.6 8756/8247=75...(7) H SER 34 - QD2 LEU 36 far 0 97 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 9146 from cnoeabs.peaks (7.44, 0.79, 25.52 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.93: HZ2 TRP 60 + QD2 LEU 36 OK 93 93 100 100 3.7-3.9 8239/2.1=91, 9607=59...(15) H VAL 25 - QD2 LEU 36 far 0 100 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 9147 from cnoeabs.peaks (6.69, 0.79, 25.52 ppm; 5.60 A increased from 4.98 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + QD2 LEU 36 OK 100 100 100 100 5.2-5.5 9148/2.1=95, ~9150=81...(8) Violated in 0 structures by 0.00 A. Peak 9148 from cnoeabs.peaks (6.70, 1.15, 24.55 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + QD1 LEU 36 OK 100 100 100 100 3.4-3.6 1.7/9150=82, 3.5/8254=61...(10) Violated in 0 structures by 0.00 A. Peak 9149 from cnoeabs.peaks (7.16, 0.79, 25.52 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 27 - QD2 LEU 36 far 0 97 0 - 5.2-5.5 HD1 TRP 60 - QD2 LEU 36 far 0 68 0 - 7.0-7.2 QD PHE 40 - QD2 LEU 36 far 0 68 0 - 8.3-8.6 HD2 HIS 59 - QD2 LEU 36 far 0 63 0 - 9.6-12.4 Violated in 20 structures by 0.87 A. Peak 9150 from cnoeabs.peaks (7.16, 1.15, 24.55 ppm; 4.28 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.97: HE21 GLN 27 + QD1 LEU 36 OK 97 97 100 100 3.8-4.1 1.7/9148=73, 3.5/8254=57...(9) HD1 TRP 60 - QD1 LEU 36 far 0 68 0 - 5.7-5.9 HD2 HIS 59 - QD1 LEU 36 far 0 63 0 - 8.7-11.7 QD PHE 40 - QD1 LEU 36 far 0 68 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 9154 from cnoeabs.peaks (5.32, 1.46, 44.48 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 26 + HB2 LEU 36 OK 100 100 100 100 2.7-2.8 8991=99, 8161/1.8=89...(13) HA PHE 10 - HB2 LEU 36 far 0 100 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 9155 from cnoeabs.peaks (5.03, 1.75, 44.48 ppm; 4.82 A increased from 4.53 A): 2 out of 2 assignments used, quality = 0.89: HA PRO 35 + HB3 LEU 36 OK 86 97 100 89 4.7-4.7 8268/6450=73, 10941/8161=57 HA GLN 27 + HB3 LEU 36 OK 25 100 25 100 4.8-5.0 9158/3.1=69, 2.9/9141=66...(19) Violated in 0 structures by 0.00 A. Peak 9156 from cnoeabs.peaks (5.33, 1.75, 44.48 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.97: HA ASP 26 + HB3 LEU 36 OK 96 96 100 100 2.6-2.8 8161=91, 8991/1.8=76...(14) HG1 THR 37 + HB3 LEU 36 OK 31 70 45 98 3.2-5.1 4.7/6450=60, ~8261=49...(7) HA PHE 10 - HB3 LEU 36 far 0 100 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 9157 from cnoeabs.peaks (4.89, 1.75, 44.48 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA THR 37 + HB3 LEU 36 OK 100 100 100 100 4.5-4.7 3.0/6450=95, ~6449=62...(15) Violated in 0 structures by 0.00 A. Peak 9158 from cnoeabs.peaks (5.04, 1.15, 24.55 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 27 + QD1 LEU 36 OK 98 98 100 100 4.2-4.5 2.9/9142=66, 9160/2.1=61...(25) HA PRO 35 - QD1 LEU 36 far 0 100 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 9159 from cnoeabs.peaks (5.32, 1.15, 24.55 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.98: HA ASP 26 + QD1 LEU 36 OK 98 99 100 100 4.6-4.8 6322/9142=70...(13) HG1 THR 37 - QD1 LEU 36 far 0 61 0 - 5.5-6.9 HA PHE 10 - QD1 LEU 36 far 0 100 0 - 5.8-6.0 Violated in 1 structures by 0.00 A. Peak 9160 from cnoeabs.peaks (5.04, 0.79, 25.52 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 27 + QD2 LEU 36 OK 95 95 100 100 3.2-3.4 9158/2.1=87...(27) HA PRO 35 - QD2 LEU 36 far 0 100 0 - 6.0-6.0 Violated in 0 structures by 0.00 A. Peak 9161 from cnoeabs.peaks (5.32, 0.79, 25.52 ppm; 4.56 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 10 + QD2 LEU 36 OK 100 100 100 100 4.2-4.4 8716=100, 3.7/8238=72...(11) HA ASP 26 + QD2 LEU 36 OK 100 100 100 100 3.9-4.1 9159/2.1=71...(12) Violated in 0 structures by 0.00 A. Peak 9162 from cnoeabs.peaks (3.71, 0.79, 25.52 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 55 + QD2 LEU 36 OK 100 100 100 100 4.0-4.3 1696/8248=90...(7) HD2 PRO 35 - QD2 LEU 36 far 0 97 0 - 7.9-8.0 HB2 SER 34 - QD2 LEU 36 far 0 77 0 - 8.0-8.2 HB3 SER 38 - QD2 LEU 36 far 0 99 0 - 8.7-9.0 HA GLU 63 - QD2 LEU 36 far 0 65 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 9163 from cnoeabs.peaks (3.69, 1.15, 24.55 ppm; 5.03 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.95: HA LEU 55 + QD1 LEU 36 OK 95 95 100 100 4.7-5.0 1659/8250=83...(9) HB3 SER 34 - QD1 LEU 36 far 0 61 0 - 5.6-5.8 HD2 PRO 35 - QD1 LEU 36 far 0 100 0 - 6.3-6.5 HB3 SER 38 - QD1 LEU 36 far 0 99 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 9164 from cnoeabs.peaks (2.19, 1.15, 24.55 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 27 + QD1 LEU 36 OK 99 99 100 100 3.2-3.3 1.8/8254=78, 3.0/8253=56...(18) HB2 PRO 35 - QD1 LEU 36 far 0 99 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 9165 from cnoeabs.peaks (3.00, 0.79, 25.52 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: HE3 LYS 58 + QD2 LEU 36 OK 100 100 100 100 3.1-3.9 9554=99, 8242/2.1=90...(15) HB2 TRP 60 - QD2 LEU 36 far 0 71 0 - 8.3-8.5 HB3 ASN 68 - QD2 LEU 36 far 0 100 0 - 8.3-8.7 HB2 ASN 68 - QD2 LEU 36 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9166 from cnoeabs.peaks (2.85, 0.79, 25.52 ppm; 5.07 A increased from 4.50 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + QD2 LEU 36 OK 99 99 100 100 3.9-5.0 1.8/9554=98...(18) HB2 PHE 10 + QD2 LEU 36 OK 69 70 100 100 4.9-5.2 2.5/8238=97, 3.0/8716=78...(9) Violated in 0 structures by 0.00 A. Peak 9167 from cnoeabs.peaks (3.01, 1.57, 27.00 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 58 + HG LEU 36 OK 100 100 100 100 2.2-3.0 1840=98, 8242/2.1=90...(15) HB2 PHE 99 - HG LEU 12 far 0 44 0 - 8.2-8.9 HB3 PHE 41 - HG LEU 109 far 0 48 0 - 9.7-27.7 Violated in 0 structures by 0.00 A. Peak 9168 from cnoeabs.peaks (1.97, 1.75, 44.48 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.99: HB3 GLN 27 + HB3 LEU 36 OK 99 99 100 100 3.7-3.9 6326/9141=68...(19) HB2 GLN 27 - HB3 LEU 36 far 0 100 0 - 5.5-5.6 HB2 GLU 54 - HB3 LEU 36 far 0 98 0 - 6.2-6.4 HB VAL 69 - HB3 LEU 36 far 0 100 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 9169 from cnoeabs.peaks (1.97, 0.79, 25.52 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 27 + QD2 LEU 36 OK 100 100 100 100 3.4-3.6 1.8/2179=40, ~8253=39...(23) HB3 GLN 27 + QD2 LEU 36 OK 99 99 100 100 2.2-2.4 8253/2.1=61...(25) HB2 GLU 54 - QD2 LEU 36 far 0 98 0 - 4.8-5.3 HB VAL 69 - QD2 LEU 36 far 0 100 0 - 5.7-5.9 HB3 LEU 70 - QD2 LEU 36 far 0 92 0 - 9.0-9.2 HB VAL 6 - QD2 LEU 36 far 0 85 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 9170 from cnoeabs.peaks (0.98, 1.15, 24.55 ppm; 2.92 A): 0 out of 4 assignments used, quality = 0.00: QG2 THR 37 - QD1 LEU 36 far 0 98 0 - 3.7-3.9 QG1 VAL 25 - QD1 LEU 36 far 0 99 0 - 4.2-4.5 QG2 THR 33 - QD1 LEU 36 far 0 71 0 - 7.2-7.4 HG13 ILE 28 - QD1 LEU 36 far 0 77 0 - 7.9-8.1 Violated in 20 structures by 0.66 A. Peak 9171 from cnoeabs.peaks (7.78, 4.88, 59.08 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.65: H THR 37 + HA THR 37 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 9172 from cnoeabs.peaks (7.43, 4.59, 72.20 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.94: H VAL 25 + HB THR 37 OK 94 95 100 99 3.9-4.3 8266/2.1=86, 8959/2.8=80...(4) HZ2 TRP 60 - HB THR 37 far 0 77 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9173 from cnoeabs.peaks (7.08, 4.59, 72.20 ppm; 3.55 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 40 + HB THR 37 OK 97 100 100 97 2.6-3.6 2.2/10395=49, ~10400=33...(13) QE PHE 40 + HB THR 37 OK 91 93 100 98 2.7-3.3 10400/2.1=52, 10395=51...(16) Violated in 0 structures by 0.00 A. Peak 9176 from cnoeabs.peaks (8.46, 1.00, 19.20 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.95: H LEU 55 + QG2 THR 37 OK 95 95 100 100 3.9-4.5 6707/8258=80...(12) Violated in 0 structures by 0.00 A. Peak 9178 from cnoeabs.peaks (5.37, 4.59, 72.20 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: HG1 THR 37 + HB THR 37 OK 100 100 100 100 2.1-2.9 2.8=100 Violated in 0 structures by 0.00 A. Peak 9180 from cnoeabs.peaks (5.36, 1.00, 19.20 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HG1 THR 37 + QG2 THR 37 OK 100 100 100 100 2.2-2.9 3.0=100 HA VAL 14 - QG2 THR 37 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9181 from cnoeabs.peaks (4.59, 3.49, 63.43 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: HB THR 37 + HB2 SER 38 OK 99 100 100 99 4.6-4.9 1074/1085=82, ~8274=55...(6) HA PHE 41 - HA PRO 43 far 0 41 0 - 6.6-6.6 HA PHE 41 - HB2 SER 38 far 0 85 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 9182 from cnoeabs.peaks (4.25, 4.59, 72.20 ppm; 4.76 A increased from 4.23 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 24 + HB THR 37 OK 99 100 100 99 4.4-4.7 8955/2.8=77, 8939/2.1=65...(7) HA SER 38 + HB THR 37 OK 98 98 100 100 4.5-4.6 3.0/1074=84, 3.0/9181=62...(7) HA ALA 47 - HB THR 37 far 0 87 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 9183 from cnoeabs.peaks (4.24, 1.00, 19.20 ppm; 5.23 A increased from 4.65 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 24 + QG2 THR 37 OK 97 97 100 100 4.8-5.0 8939=97, 8955/3.0=82...(9) HA SER 38 - QG2 THR 37 far 0 100 0 - 5.5-5.5 HA ALA 47 - QG2 THR 37 far 0 99 0 - 7.9-8.3 HA ILE 28 - QG2 THR 37 far 0 98 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 9184 from cnoeabs.peaks (3.70, 1.00, 19.20 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 55 + QG2 THR 37 OK 99 99 100 100 4.2-4.6 1696/8258=88...(7) HB3 SER 38 - QG2 THR 37 far 0 100 0 - 5.5-5.8 HA GLN 50 - QG2 THR 37 far 0 100 0 - 6.6-7.3 HD2 PRO 35 - QG2 THR 37 far 0 100 0 - 8.6-8.8 Violated in 3 structures by 0.00 A. Peak 9185 from cnoeabs.peaks (3.48, 1.00, 19.20 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 51 + QG2 THR 37 OK 98 98 100 100 3.3-4.0 10427=97, 3.9/8257=74...(11) HB2 SER 38 - QG2 THR 37 far 0 100 0 - 5.7-6.1 HA ARG 66 - QG2 THR 37 far 0 87 0 - 7.0-7.4 HA GLN 49 - QG2 THR 37 far 0 84 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9186 from cnoeabs.peaks (3.00, 1.00, 19.20 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 58 + QG2 THR 37 OK 100 100 100 100 3.0-3.8 9555=99, 1.8/9557=66...(6) Violated in 0 structures by 0.00 A. Peak 9187 from cnoeabs.peaks (2.85, 1.00, 19.20 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.98: HE2 LYS 58 + QG2 THR 37 OK 98 99 100 100 4.1-4.4 9557=99, 1.8/9555=94...(6) HB2 PHE 10 - QG2 THR 37 far 0 70 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 9188 from cnoeabs.peaks (2.24, 1.00, 19.20 ppm; 4.01 A increased from 3.57 A): 1 out of 1 assignment used, quality = 0.95: HG3 GLU 54 + QG2 THR 37 OK 95 95 100 100 3.5-4.0 1.8/8345=92, 8343=89...(11) Violated in 0 structures by 0.00 A. Peak 9189 from cnoeabs.peaks (2.14, 1.00, 19.20 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 54 + QG2 THR 37 OK 100 100 100 100 2.6-3.4 9475=84, 1.8/9192=80...(12) Violated in 0 structures by 0.00 A. Peak 9190 from cnoeabs.peaks (3.48, 4.59, 72.20 ppm; 4.94 A increased from 4.65 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 51 + HB THR 37 OK 99 99 100 100 4.3-4.9 10427/2.1=87...(7) HB2 SER 38 + HB THR 37 OK 98 99 100 100 4.6-4.9 9181=98, 1085/1074=80...(6) Violated in 0 structures by 0.00 A. Peak 9192 from cnoeabs.peaks (1.96, 1.00, 19.20 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: HB2 GLU 54 + QG2 THR 37 OK 100 100 100 100 2.0-2.3 8340=69, 1.8/9189=68...(13) HB3 GLN 27 - QG2 THR 37 far 0 91 0 - 5.7-5.9 HB VAL 69 - QG2 THR 37 far 0 96 0 - 6.3-6.7 HB2 GLN 27 - QG2 THR 37 far 0 94 0 - 7.1-7.3 HB3 LEU 70 - QG2 THR 37 far 0 99 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 9193 from cnoeabs.peaks (0.87, 4.59, 72.20 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 51 + HB THR 37 OK 97 99 100 99 3.7-4.0 10291=86, 8157/10395=54...(9) QG2 VAL 25 - HB THR 37 poor 18 91 20 - 4.3-4.9 QD1 LEU 12 - HB THR 37 far 0 90 0 - 6.9-7.3 QG1 VAL 69 - HB THR 37 far 0 87 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 9199 from cnoeabs.peaks (0.19, 4.52, 58.40 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 24 + HA TYR 39 OK 96 99 100 97 2.6-2.9 8146=84, 8279/6480=41...(6) QG1 VAL 102 - HA TYR 39 far 0 63 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 9200 from cnoeabs.peaks (0.11, 4.52, 58.40 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 22 + HA TYR 39 OK 97 98 100 99 3.3-3.6 8129/3.0=64...(7) QD1 LEU 15 - HA TYR 39 far 0 100 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 9201 from cnoeabs.peaks (0.12, 2.03, 39.77 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 22 + HB2 TYR 39 OK 99 99 100 100 2.0-2.6 8129=99, 8134/2.5=73...(8) QD1 LEU 15 - HB2 TYR 39 far 0 100 0 - 4.2-5.1 Violated in 0 structures by 0.00 A. Peak 9202 from cnoeabs.peaks (0.13, 2.51, 39.77 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + HB3 TYR 39 OK 100 100 100 100 3.5-4.2 8130=99, 8129/1.8=98...(9) QD1 LEU 15 - HB3 TYR 39 far 0 99 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 9203 from cnoeabs.peaks (6.95, 2.03, 39.77 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.73: QE PHE 41 + HB2 TYR 39 OK 73 96 100 77 3.2-4.5 11151/8129=51...(3) H LEU 17 - HB2 TYR 39 far 0 79 0 - 9.2-11.0 HD22 ASN 108 - HB2 TYR 39 far 0 100 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 9204 from cnoeabs.peaks (6.94, 2.51, 39.77 ppm; 5.12 A): 2 out of 5 assignments used, quality = 0.86: QE PHE 41 + HB3 TYR 39 OK 74 82 100 90 3.7-4.7 9203/1.8=86, 11151/8130=28 QD PHE 41 + HB3 TYR 39 OK 44 59 90 83 4.4-5.5 ~9203=64, 8135/8130=52 H ALA 57 - HB2 ASP 53 far 2 41 5 - 5.2-6.5 HZ3 TRP 48 - HB2 ASP 53 far 0 78 0 - 9.1-11.2 HD22 ASN 108 - HB3 TYR 39 far 0 96 0 - 9.1-20.6 Violated in 0 structures by 0.00 A. Peak 9208 from cnoeabs.peaks (0.14, 6.35, 117.86 ppm; 5.06 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QE TYR 39 OK 96 96 100 100 3.3-4.0 8890=97, 8134/2.2=96...(9) QD1 LEU 15 + QE TYR 39 OK 87 88 100 100 2.0-3.1 8101=86, 2.1/8104=78...(8) Violated in 0 structures by 0.00 A. Peak 9214 from cnoeabs.peaks (1.42, 3.40, 41.01 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 47 + HB3 PHE 40 OK 98 98 100 100 2.9-3.3 8309=98, 8307/1.8=83...(16) HB3 LYS 52 - HB3 PHE 40 far 0 92 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9216 from cnoeabs.peaks (1.42, 2.66, 41.01 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 47 + HB2 PHE 40 OK 98 98 100 100 2.2-2.5 8307=98, 8309/1.8=84...(17) HB2 LYS 88 - HB2 ASP 82 far 0 70 0 - 6.6-8.8 HG LEU 70 - HB3 ASP 65 far 0 84 0 - 8.4-8.9 QB ALA 3 - HB3 ASP 65 far 0 62 0 - 8.9-19.6 HB3 LYS 52 - HB2 PHE 40 far 0 92 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 9217 from cnoeabs.peaks (1.58, 2.66, 41.01 ppm; 4.32 A): 1 out of 11 assignments used, quality = 0.89: QB ALA 62 + HB3 ASP 65 OK 89 89 100 100 2.1-2.4 8390=99, 8412/6847=86...(12) HB3 LEU 83 - HB2 ASP 82 far 0 77 0 - 5.3-6.3 HB2 ARG 66 - HB3 ASP 65 far 0 84 0 - 5.5-5.8 HG13 ILE 67 - HB3 ASP 65 far 0 74 0 - 6.3-6.4 HB2 LEU 55 - HB3 ASP 65 far 0 65 0 - 7.1-8.0 HG13 ILE 77 - HB2 PHE 40 far 0 100 0 - 7.7-8.1 HB3 LYS 58 - HB3 ASP 65 far 0 73 0 - 7.9-8.3 HG2 ARG 44 - HB2 PHE 40 far 0 100 0 - 9.5-11.4 HG3 ARG 44 - HB2 PHE 40 far 0 100 0 - 9.6-11.4 HB3 LYS 13 - HB2 PHE 40 far 0 87 0 - 9.8-10.4 HG LEU 36 - HB3 ASP 65 far 0 86 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 9218 from cnoeabs.peaks (1.71, 7.13, 132.58 ppm; 5.35 A): 1 out of 4 assignments used, quality = 0.98: HG12 ILE 23 + QD PHE 40 OK 98 98 100 100 2.5-2.8 8902=98, 2.1/8904=94...(15) HB VAL 25 - QD PHE 40 far 0 100 0 - 6.4-6.7 HG LEU 55 - QD PHE 40 far 0 68 0 - 7.6-7.9 HB3 LEU 36 - QD PHE 40 far 0 62 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (1.10, 7.13, 132.58 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 51 + QD PHE 40 OK 100 100 100 100 3.1-3.7 10417=92, 3.0/10756=85...(26) HG LEU 51 - QD PHE 40 far 0 99 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 9220 from cnoeabs.peaks (0.86, 7.13, 132.58 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 51 + QD PHE 40 OK 100 100 100 100 4.1-4.1 8157/2.2=94...(19) QG2 VAL 25 - QD PHE 40 far 0 98 0 - 4.9-5.1 QD1 LEU 12 - QD PHE 40 far 0 98 0 - 5.7-6.0 QD1 LEU 17 - QD PHE 40 far 0 91 0 - 8.4-9.1 QG1 VAL 69 - QD PHE 40 far 0 64 0 - 9.2-9.5 QD1 LEU 109 - QD PHE 40 far 0 95 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 9222 from cnoeabs.peaks (4.23, 2.66, 41.01 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 47 + HB2 PHE 40 OK 100 100 100 100 2.5-2.7 2.1/8307=88, 9223/1.8=79...(11) HA ALA 24 - HB2 PHE 40 far 0 84 0 - 5.4-5.5 HA SER 38 - HB2 PHE 40 far 0 98 0 - 7.8-8.0 HA HIS 59 - HB3 ASP 65 far 0 79 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 9223 from cnoeabs.peaks (4.23, 3.40, 41.01 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 47 + HB3 PHE 40 OK 100 100 100 100 2.2-2.4 2.1/8309=89, 8310=77...(11) HA ALA 24 - HB3 PHE 40 far 0 90 0 - 6.9-7.0 HA SER 38 - HB3 PHE 40 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 9224 from cnoeabs.peaks (4.25, 7.13, 132.58 ppm; 5.99 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 24 + QD PHE 40 OK 99 100 100 100 4.1-4.5 8966=90, 9221/6488=84...(7) HA ALA 47 + QD PHE 40 OK 83 83 100 100 3.2-3.5 2.1/9289=99, ~8309=87...(18) HA SER 38 - QD PHE 40 far 14 96 15 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 9227 from cnoeabs.peaks (9.29, 6.90, 131.05 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + QD PHE 41 OK 99 99 100 100 3.3-3.9 4.6=100 H PHE 41 + QD PHE 41 OK 95 95 100 100 2.1-2.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 9228 from cnoeabs.peaks (5.04, 6.90, 131.05 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.91: HA PHE 40 + QD PHE 41 OK 91 95 100 96 3.4-4.2 6494/6503=88, 9229/2.5=62 HA LEU 17 - QD PHE 41 far 0 99 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 9229 from cnoeabs.peaks (5.04, 3.03, 42.10 ppm; 5.75 A increased from 5.41 A): 1 out of 4 assignments used, quality = 0.95: HA PHE 40 + HB3 PHE 41 OK 95 96 100 99 4.5-5.7 3.6/6502=93, 9228/2.5=85 HA GLN 27 - HE3 LYS 58 far 0 69 0 - 8.1-8.6 HA PRO 35 - HE3 LYS 58 far 0 78 0 - 8.5-9.0 HA LEU 17 - HB3 PHE 41 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.05 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 17 + QD PHE 41 OK 97 97 100 100 2.7-3.6 11146/2.2=88, 474=86...(12) QD2 LEU 17 - QD PHE 41 far 5 91 5 - 4.7-5.9 QD1 LEU 109 - QD PHE 41 far 0 93 0 - 6.3-18.4 QG2 ILE 23 - QD PHE 41 far 0 93 0 - 6.9-7.3 HG LEU 15 - QD PHE 41 far 0 93 0 - 8.3-9.0 QD1 LEU 51 - QD PHE 41 far 0 67 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (0.13, 6.90, 131.05 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + QD PHE 41 OK 100 100 100 100 2.9-3.4 11151/2.2=98, 8135=96...(10) QD1 LEU 15 - QD PHE 41 far 0 95 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 9234 from cnoeabs.peaks (0.13, 4.61, 58.38 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 22 + HA PHE 41 OK 100 100 100 100 2.6-3.0 8132=100, 2.1/8133=72...(9) QD1 LEU 15 - HA PHE 41 far 0 98 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 9238 from cnoeabs.peaks (1.43, 3.17, 31.06 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 47 + HB3 TRP 42 OK 99 100 100 99 2.3-2.5 8308=53, 8304/8508=51...(12) * QB ALA 47 + HB2 TRP 42 OK 96 100 100 96 3.1-3.2 8308/1.8=51, 8308=47...(9) HB ILE 77 - HB3 TRP 42 far 0 65 0 - 7.2-7.4 HB ILE 77 - HB2 TRP 42 far 0 65 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 9239 from cnoeabs.peaks (0.31, 3.17, 31.06 ppm; 5.19 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 21 + HB3 TRP 42 OK 100 100 100 100 4.1-4.3 8117=99, 9235/3.8=68...(8) * QG1 VAL 21 + HB2 TRP 42 OK 100 100 100 100 5.1-5.3 8117/1.8=93, 9235/3.8=68...(6) QG2 VAL 76 - HB3 TRP 42 far 0 96 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9240 from cnoeabs.peaks (8.73, 5.62, 53.20 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: H ALA 45 + HA TRP 42 OK 100 100 100 100 1.9-1.9 8294=100, 9267/2.5=85...(10) Violated in 0 structures by 0.00 A. Peak 9244 from cnoeabs.peaks (5.10, 3.53, 49.50 ppm; 5.05 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.88: HA ASN 20 + HD2 PRO 43 OK 88 99 100 89 4.6-4.9 9245/1.8=80...(3) HA ASP 46 - HD2 PRO 43 far 0 77 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 9245 from cnoeabs.peaks (5.11, 3.86, 49.50 ppm; 5.00 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.93: HA ASN 20 + HD3 PRO 43 OK 93 100 100 93 4.8-5.0 9244/1.8=78...(3) HA ASP 46 - HD3 PRO 43 far 0 90 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 9246 from cnoeabs.peaks (5.62, 3.52, 63.05 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HA TRP 42 + HA PRO 43 OK 100 100 100 100 2.5-2.5 2.5=100 HA ALA 22 - HA PRO 43 far 0 98 0 - 7.8-8.0 HA ALA 22 - HB2 SER 38 far 0 51 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 9247 from cnoeabs.peaks (6.88, 3.53, 49.50 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.99: HH2 TRP 80 + HD2 PRO 43 OK 99 99 100 100 3.6-4.2 11129/1.8=97, 10725=66...(7) QD PHE 41 - HD2 PRO 43 far 0 95 0 - 6.2-7.4 H LEU 17 - HD2 PRO 43 far 0 61 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 9248 from cnoeabs.peaks (7.22, 3.86, 49.50 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 80 + HD3 PRO 43 OK 100 100 100 100 2.6-3.5 2.4/11129=86, ~9247=51...(9) HD21 ASN 85 - HD3 PRO 43 far 0 99 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 9251 from cnoeabs.peaks (1.47, 3.77, 59.38 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.85: HG2 PRO 43 + HA ARG 44 OK 85 100 100 85 4.1-4.1 6527/3.0=57, ~6530=33...(5) QB ALA 45 - HA ARG 44 far 0 100 0 - 4.7-4.7 Violated in 0 structures by 0.00 A. Peak 9252 from cnoeabs.peaks (2.38, 2.97, 43.70 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.29: HB2 PHE 41 + HD3 ARG 44 OK 29 100 40 73 3.8-7.0 10896/3.5=49...(4) HB2 PHE 41 - HD2 ARG 44 poor 18 100 25 73 3.9-7.0 10896/3.5=49...(4) HB3 LEU 17 - HD3 ARG 44 far 0 91 0 - 7.8-12.4 HB3 LEU 17 - HD2 ARG 44 far 0 91 0 - 8.0-12.2 HG3 GLN 19 - HD2 ARG 44 far 0 99 0 - 8.3-14.6 HG3 GLN 19 - HD3 ARG 44 far 0 99 0 - 9.7-14.3 Violated in 12 structures by 0.83 A. Peak 9258 from cnoeabs.peaks (9.30, 1.62, 30.40 ppm; 5.88 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + HB2 ARG 44 OK 100 100 100 100 4.9-5.6 9232=99, 6502/10899=83...(5) H TRP 42 + HB2 ARG 44 OK 99 100 100 99 3.9-4.2 4.6/10899=72...(7) Violated in 0 structures by 0.00 A. Peak 9261 from cnoeabs.peaks (9.31, 1.47, 21.93 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.94: H PHE 41 + QB ALA 45 OK 94 100 100 94 3.1-3.2 9233=77, 9232/8293=40...(7) H TRP 42 - QB ALA 45 far 0 98 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 9262 from cnoeabs.peaks (8.16, 5.13, 51.71 ppm; 4.34 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.93: HE3 TRP 42 + HA ASP 46 OK 93 100 100 93 4.1-4.2 9263/6561=65...(5) HE3 TRP 42 - HA ASN 20 far 0 77 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 9265 from cnoeabs.peaks (7.35, 5.13, 51.71 ppm; 4.07 A): 1 out of 8 assignments used, quality = 0.41: H ASN 20 + HA ASN 20 OK 41 41 100 100 2.8-2.9 3.0=100 HE22 GLN 50 - HA ASP 46 far 10 100 10 - 4.0-4.8 HZ3 TRP 42 - HA ASP 46 far 0 98 0 - 5.9-5.9 HE22 GLN 81 - HA ASN 20 far 0 70 0 - 7.7-12.8 HH2 TRP 16 - HA ASN 20 far 0 75 0 - 8.5-10.3 HZ3 TRP 42 - HA ASN 20 far 0 72 0 - 9.4-9.8 HE22 GLN 81 - HA ASP 46 far 0 96 0 - 9.4-14.7 QE PHE 104 - HA ASN 20 far 0 41 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 9266 from cnoeabs.peaks (5.13, 4.51, 49.72 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 46 + HA ALA 45 OK 100 100 100 100 4.3-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 9270 from cnoeabs.peaks (2.59, 1.47, 21.93 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 46 + QB ALA 45 OK 100 100 100 100 4.5-4.7 9276=97, 6556/6554=83...(6) HB3 ASP 53 - QB ALA 45 far 0 84 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 9271 from cnoeabs.peaks (2.04, 1.47, 21.93 ppm; 5.14 A increased from 4.83 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLN 50 + QB ALA 45 OK 99 99 100 100 4.6-5.2 9392=98, 1.8/9391=93...(7) HB2 GLN 49 - QB ALA 45 far 0 85 0 - 6.1-6.4 HB2 TYR 39 - QB ALA 45 far 0 100 0 - 7.1-7.5 Violated in 1 structures by 0.00 A. Peak 9272 from cnoeabs.peaks (1.60, 4.51, 49.72 ppm; 5.20 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.91: HB2 ARG 44 + HA ALA 45 OK 91 94 100 97 4.6-5.3 6542/3.0=86, 8293/2.1=66...(4) HG2 ARG 44 - HA ALA 45 far 0 77 0 - 6.1-6.7 HG3 ARG 44 - HA ALA 45 far 0 73 0 - 6.2-6.9 HB3 PRO 43 - HA ALA 45 far 0 61 0 - 7.3-7.4 HB2 GLN 50 - HA ALA 45 far 0 90 0 - 7.7-8.1 Violated in 1 structures by 0.00 A. Peak 9274 from cnoeabs.peaks (1.42, 5.13, 51.71 ppm; 4.22 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 47 + HA ASP 46 OK 99 100 100 100 4.0-4.0 8312=94, 2.9/6561=81...(5) QB ALA 47 - HA ASN 20 far 0 76 0 - 8.0-8.2 HB ILE 77 - HA ASP 46 far 0 61 0 - 8.5-8.9 HB3 LYS 52 - HA ASP 46 far 0 81 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 9276 from cnoeabs.peaks (1.46, 2.58, 37.84 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 45 + HB2 ASP 46 OK 100 100 100 100 4.5-4.7 9270=99, 6554/6556=83...(6) QB ALA 47 - HB2 ASP 46 far 0 70 0 - 5.5-5.6 HB3 LEU 51 - HB2 ASP 46 far 0 88 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 9277 from cnoeabs.peaks (2.05, 2.58, 37.84 ppm; 4.91 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 49 + HB2 ASP 46 OK 99 99 100 100 2.1-2.3 9370=97, 9280/1.8=89...(9) HG3 GLN 50 + HB2 ASP 46 OK 46 99 100 46 4.5-4.8 9392/9276=45 Violated in 0 structures by 0.00 A. Peak 9278 from cnoeabs.peaks (2.24, 2.58, 37.84 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.98: HB3 GLN 49 + HB2 ASP 46 OK 98 98 100 100 3.4-3.8 9372=96, 1.8/9370=94...(10) HG3 GLU 54 - HB2 ASP 46 far 0 88 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 9279 from cnoeabs.peaks (2.27, 3.17, 37.84 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 49 + HB3 ASP 46 OK 93 93 100 100 2.6-2.9 9373=90, 1.8/9280=87...(9) HG2 GLN 49 + HB3 ASP 46 OK 79 79 100 100 3.7-4.0 2.9/9280=73, 9374=67...(11) HG2 GLN 86 - HB3 ASN 85 far 0 64 0 - 5.1-6.6 HB2 GLN 86 - HB3 ASN 85 far 0 71 0 - 6.4-7.4 HG3 GLU 54 - HB3 ASP 46 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 9280 from cnoeabs.peaks (2.05, 3.17, 37.84 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 49 + HB3 ASP 46 OK 99 99 100 100 2.0-2.2 9371=84, 9370/1.8=73...(9) HG3 GLN 50 - HB3 ASP 46 far 0 99 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 9281 from cnoeabs.peaks (1.45, 3.17, 37.84 ppm; 5.49 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.91: QB ALA 47 + HB3 ASP 46 OK 86 88 100 98 5.2-5.3 8312/3.0=78, ~6561=62...(5) QB ALA 45 + HB3 ASP 46 OK 33 94 35 100 5.6-5.6 9276/1.8=91...(4) HB3 LEU 51 - HB3 ASP 46 far 0 70 0 - 7.5-8.0 HB ILE 77 - HB3 ASP 46 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 9282 from cnoeabs.peaks (8.16, 1.43, 20.20 ppm; 4.56 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.98: HE3 TRP 42 + QB ALA 47 OK 98 100 100 99 4.3-4.3 9263/2.9=73...(9) H PHE 79 - QB ALA 47 far 0 100 0 - 8.8-9.4 H LEU 70 - QB ALA 47 far 0 96 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9283 from cnoeabs.peaks (8.43, 1.43, 20.20 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.98: H TRP 48 + QB ALA 47 OK 98 98 100 100 2.2-2.3 3.6=100 H ALA 22 - QB ALA 47 far 0 77 0 - 6.2-6.5 H ASN 78 - QB ALA 47 far 0 84 0 - 7.3-7.6 H LEU 55 - QB ALA 47 far 0 96 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 9284 from cnoeabs.peaks (8.77, 1.43, 20.20 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.65: H ILE 23 + QB ALA 47 OK 65 65 100 99 3.2-3.5 3.6/8313=65, 5.0/8303=57...(8) H ALA 45 - QB ALA 47 far 0 70 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 9285 from cnoeabs.peaks (9.04, 1.43, 20.20 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.84: H PHE 40 + QB ALA 47 OK 84 84 100 100 4.1-4.5 9211=84, 4.1/8309=78...(12) Violated in 0 structures by 0.00 A. Peak 9288 from cnoeabs.peaks (7.13, 4.23, 54.83 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 40 + HA ALA 47 OK 100 100 100 100 3.2-3.5 9289/2.1=93, 2.5/9223=90...(18) HZ PHE 40 - HA ALA 47 far 0 57 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 9289 from cnoeabs.peaks (7.12, 1.43, 20.20 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 40 + QB ALA 47 OK 100 100 100 100 3.4-3.6 2.5/8309=80, 2.5/8307=77...(21) HZ PHE 40 - QB ALA 47 far 0 79 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 9292 from cnoeabs.peaks (2.69, 4.23, 54.83 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.84: HB2 PHE 40 + HA ALA 47 OK 84 84 100 100 2.5-2.7 1.8/9223=92, 9222=84...(11) Violated in 0 structures by 0.00 A. Peak 9293 from cnoeabs.peaks (0.30, 1.43, 20.20 ppm; 4.79 A increased from 4.26 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 21 + QB ALA 47 OK 97 99 100 98 4.4-4.8 8867=85, 9976/10789=62...(6) QG2 VAL 76 - QB ALA 47 far 0 100 0 - 7.0-7.3 QD2 LEU 55 - QB ALA 47 far 0 71 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9295 from cnoeabs.peaks (3.56, 6.70, 125.35 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: HA THR 74 + HD1 TRP 48 OK 98 98 100 100 3.5-3.8 9914=98, 8498/8478=68...(12) HA TRP 48 + HD1 TRP 48 OK 87 87 100 100 2.7-2.8 4.6=89, 9319/8506=51...(8) HA ILE 67 - HD1 TRP 48 far 0 100 0 - 8.2-8.5 HA VAL 76 - HD1 TRP 48 far 0 63 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9296 from cnoeabs.peaks (3.44, 7.27, 120.40 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 49 + HE3 TRP 48 OK 98 98 100 100 3.3-3.5 8316=98, 3.0/9352=72...(8) HA LEU 51 - HE3 TRP 48 far 0 84 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 9297 from cnoeabs.peaks (3.89, 7.27, 120.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.48: HA ILE 61 + HE3 TRP 60 OK 48 51 100 94 4.1-4.1 2.9/6795=66...(5) HB3 SER 4 - HE3 TRP 60 far 0 35 0 - 9.1-16.9 Violated in 0 structures by 0.00 A. Peak 9298 from cnoeabs.peaks (6.72, 3.58, 62.67 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.95: HD1 TRP 48 + HA TRP 48 OK 95 96 100 99 2.7-2.8 4.6=74, 8746/9318=47...(8) HE21 GLN 49 - HA TRP 48 far 0 75 0 - 7.4-7.9 HD22 ASN 78 - HA TRP 48 far 0 81 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9299 from cnoeabs.peaks (7.29, 3.58, 62.67 ppm; 5.06 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.98: HE3 TRP 48 + HA TRP 48 OK 98 98 100 100 4.7-4.8 4.7=100 HZ2 TRP 48 - HA TRP 48 far 0 68 0 - 6.6-6.7 HH2 TRP 42 - HA TRP 48 far 0 99 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 9300 from cnoeabs.peaks (7.57, 3.58, 62.67 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: H GLN 49 + HA TRP 48 OK 100 100 100 100 3.6-3.6 3.6=100 H GLU 75 - HA TRP 48 far 0 59 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9301 from cnoeabs.peaks (7.68, 3.58, 62.67 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.92: H LEU 51 + HA TRP 48 OK 92 92 100 100 3.4-3.6 9404=92, 6628/9316=65...(9) H GLU 54 - HA TRP 48 far 0 61 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 9302 from cnoeabs.peaks (8.43, 3.58, 62.67 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 48 + HA TRP 48 OK 99 99 100 100 2.8-2.8 3.0=100 H LEU 55 - HA TRP 48 far 0 94 0 - 8.4-8.6 H ASN 78 - HA TRP 48 far 0 81 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (8.40, 6.70, 125.35 ppm; 5.69 A): 2 out of 4 assignments used, quality = 1.00: H TRP 48 + HD1 TRP 48 OK 99 99 100 100 4.5-4.6 5.6=100 H ALA 73 + HD1 TRP 48 OK 88 88 100 100 4.6-5.2 2.9/8478=99, 9894=88...(10) H ASP 53 - HD1 TRP 48 far 0 93 0 - 8.1-9.0 H LEU 55 - HD1 TRP 48 far 0 59 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (8.49, 6.70, 125.35 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.94: H THR 74 + HD1 TRP 48 OK 94 94 100 100 3.5-4.0 9913=92, 3.0/9914=91...(9) H ASN 78 - HD1 TRP 48 far 0 59 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 9314 from cnoeabs.peaks (1.51, 3.58, 62.67 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.93: HB3 LEU 51 + HA TRP 48 OK 75 75 100 99 2.5-3.0 1.8/9316=64, 3.1/9320=56...(9) QB ALA 73 + HA TRP 48 OK 73 99 75 98 3.7-4.1 8493/8058=68...(7) HG LEU 12 - HA TRP 48 far 0 98 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9315 from cnoeabs.peaks (1.42, 3.58, 62.67 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 47 + HA TRP 48 OK 99 100 100 99 3.6-3.6 8303/9318=71, 5.0=63...(7) HB3 LYS 52 - HA TRP 48 far 0 81 0 - 4.9-6.2 HG LEU 70 - HA TRP 48 far 0 100 0 - 5.9-6.4 HB ILE 77 - HA TRP 48 far 0 61 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 9316 from cnoeabs.peaks (1.11, 3.58, 62.67 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 51 + HA TRP 48 OK 99 99 100 100 3.2-3.7 1.8/9403=67, 3.1/9320=67...(8) HG LEU 51 - HA TRP 48 far 0 100 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 9317 from cnoeabs.peaks (0.86, 3.58, 62.67 ppm; 5.29 A increased from 4.98 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 51 + HA TRP 48 OK 100 100 100 100 5.0-5.3 2.1/9320=97, 3.1/9316=82...(8) QD1 LEU 12 - HA TRP 48 far 0 99 0 - 5.5-5.9 QG2 VAL 25 - HA TRP 48 far 0 99 0 - 6.0-6.3 QG1 VAL 69 - HA TRP 48 far 0 65 0 - 8.8-9.1 QG2 VAL 102 - HA TRP 48 far 0 95 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 9318 from cnoeabs.peaks (0.76, 3.58, 62.67 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HA TRP 48 OK 100 100 100 100 2.8-3.1 8058=95, 8144/9405=47...(13) HG2 LYS 52 - HA TRP 48 far 0 65 0 - 4.3-5.3 QG2 VAL 69 - HA TRP 48 far 0 90 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 9319 from cnoeabs.peaks (0.59, 3.58, 62.67 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 77 + HA TRP 48 OK 100 100 100 100 3.3-3.7 8546/9318=70...(9) QD2 LEU 12 - HA TRP 48 far 0 59 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 9320 from cnoeabs.peaks (0.47, 3.58, 62.67 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 51 + HA TRP 48 OK 98 99 100 100 3.0-3.5 9405=94, 9401/8058=73...(12) HG12 ILE 77 - HA TRP 48 far 0 70 0 - 6.2-6.7 HB2 LYS 52 - HA TRP 48 far 0 100 0 - 6.6-7.5 QD1 LEU 55 - HA TRP 48 far 0 68 0 - 6.8-7.1 QG2 VAL 14 - HA TRP 48 far 0 65 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 9321 from cnoeabs.peaks (0.58, 2.78, 29.31 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 77 + HB2 TRP 48 OK 100 100 100 100 2.3-3.7 8509=100, 9322/1.8=69...(7) Violated in 0 structures by 0.00 A. Peak 9322 from cnoeabs.peaks (0.59, 3.39, 29.31 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 77 + HB3 TRP 48 OK 100 100 100 100 2.3-4.3 8509/1.8=91, 9319/3.0=67...(5) QD2 LEU 12 - HB3 TRP 48 far 0 59 0 - 7.5-9.3 Violated in 2 structures by 0.00 A. Peak 9323 from cnoeabs.peaks (1.52, 6.70, 125.35 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 73 + HD1 TRP 48 OK 100 100 100 100 2.1-2.7 8478=99, 8501/2.6=58...(14) HB3 LEU 51 - HD1 TRP 48 far 0 61 0 - 4.2-4.6 HG LEU 12 - HD1 TRP 48 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 9324 from cnoeabs.peaks (0.58, 6.70, 125.35 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 77 + HD1 TRP 48 OK 100 100 100 100 3.2-3.5 8506=100, 8509/3.9=65...(9) Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 5.62 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HD1 TRP 48 OK 100 100 100 100 3.8-4.1 8746=100, 8493/8478=98...(9) HG2 LYS 52 - HD1 TRP 48 poor 16 73 40 56 5.0-6.8 9413/9842=50, 9348/2.6=9 QG2 VAL 69 - HD1 TRP 48 far 0 94 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 9328 from cnoeabs.peaks (-0.13, 3.58, 62.67 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HA TRP 48 OK 100 100 100 100 3.1-3.6 8463=98, 9410/9405=80...(13) Violated in 0 structures by 0.00 A. Peak 9329 from cnoeabs.peaks (-0.13, 6.70, 125.35 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD1 TRP 48 OK 100 100 100 100 2.7-3.3 9350/2.6=100, 9842=99...(18) Violated in 0 structures by 0.00 A. Peak 9330 from cnoeabs.peaks (0.42, 7.32, 114.28 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 3.1-3.7 10480=100, 2.1/9840=74...(20) QD1 LEU 55 - HZ2 TRP 48 far 0 99 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 9331 from cnoeabs.peaks (0.40, 7.08, 124.04 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 70 + HH2 TRP 48 OK 91 91 100 100 4.2-4.8 2.1/9841=94...(17) QD1 LEU 55 - HH2 TRP 48 far 0 77 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 9332 from cnoeabs.peaks (1.60, 7.32, 114.28 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.7-3.1 9834=85, 9344/2.8=72...(21) HG13 ILE 67 - HZ2 TRP 48 far 0 100 0 - 7.7-8.3 HB2 ARG 66 - HZ2 TRP 48 far 0 97 0 - 8.0-8.7 HB2 LEU 55 - HZ2 TRP 48 far 0 100 0 - 9.1-9.7 HG13 ILE 77 - HZ2 TRP 48 far 0 77 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9333 from cnoeabs.peaks (1.17, 7.08, 124.04 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 52 + HH2 TRP 48 OK 99 99 100 100 3.3-3.9 9434=99, 3.0/9439=82...(21) HG3 ARG 66 - HH2 TRP 48 far 0 69 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9334 from cnoeabs.peaks (2.81, 7.08, 124.04 ppm; 5.57 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.6-4.3 1.8/9439=100...(21) HB2 TRP 48 - HH2 TRP 48 far 0 89 0 - 6.2-7.2 HD2 ARG 66 - HH2 TRP 48 far 0 98 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (2.93, 7.08, 124.04 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.97: HE2 LYS 52 + HH2 TRP 48 OK 97 97 100 100 2.4-3.1 9439=98, 9440/2.4=87...(23) HD3 ARG 66 - HH2 TRP 48 far 0 82 0 - 7.9-10.1 HB2 ASN 71 - HH2 TRP 48 far 0 97 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 9336 from cnoeabs.peaks (1.16, 7.32, 114.28 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HD3 LYS 52 + HZ2 TRP 48 OK 100 100 100 100 4.1-4.3 9434/2.5=99, 9435/4.3=84...(18) HG3 ARG 66 - HZ2 TRP 48 far 0 88 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 9337 from cnoeabs.peaks (1.16, 6.94, 121.94 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.8-3.2 1.8/9430=100...(24) Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (-0.14, 7.32, 114.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HZ2 TRP 48 OK 99 99 100 100 3.4-3.6 9840=98, 2.1/10480=90...(22) Violated in 0 structures by 0.00 A. Peak 9354 from cnoeabs.peaks (6.95, 3.46, 57.68 ppm; 4.83 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.99: HZ3 TRP 48 + HA GLN 49 OK 99 100 100 100 4.5-4.8 2.5/8316=91...(10) H ALA 57 - HA LEU 51 far 0 45 0 - 7.6-8.1 H ALA 57 - HA GLN 49 far 0 73 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9355 from cnoeabs.peaks (7.57, 3.46, 57.68 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 49 + HA GLN 49 OK 100 100 100 100 2.8-2.8 3.0=100 H GLN 49 - HA LEU 51 far 0 72 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 9356 from cnoeabs.peaks (7.57, 2.06, 28.17 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: H GLN 49 + HB2 GLN 49 OK 100 100 100 100 2.5-2.6 3.9=97, 9367/1.8=78...(9) Violated in 0 structures by 0.00 A. Peak 9357 from cnoeabs.peaks (7.27, 2.06, 28.17 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HE3 TRP 48 + HB2 GLN 49 OK 100 100 100 100 4.8-5.2 8316/3.0=89, 9359/1.8=89...(5) Violated in 4 structures by 0.00 A. Peak 9358 from cnoeabs.peaks (7.57, 2.25, 28.17 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: H GLN 49 + HB3 GLN 49 OK 100 100 100 100 2.4-2.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 9359 from cnoeabs.peaks (7.27, 2.25, 28.17 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.99: HE3 TRP 48 + HB3 GLN 49 OK 99 100 100 99 3.5-3.8 8316/3.0=82, 9357/1.8=70...(6) Violated in 0 structures by 0.00 A. Peak 9360 from cnoeabs.peaks (7.58, 2.30, 33.25 ppm; 4.85 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.99: H GLN 49 + HG2 GLN 49 OK 99 99 100 100 4.6-4.6 4.9=98, 9367/1375=88...(12) Violated in 0 structures by 0.00 A. Peak 9361 from cnoeabs.peaks (7.58, 2.45, 33.25 ppm; 4.71 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.99: H GLN 49 + HG3 GLN 49 OK 99 99 100 100 4.4-4.5 9366=98, 9367/2.9=81...(10) HD22 ASN 87 - HG2 GLN 19 far 0 32 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 9369 from cnoeabs.peaks (3.17, 3.46, 57.68 ppm; 5.09 A): 2 out of 5 assignments used, quality = 1.00: HB3 ASP 46 + HA GLN 49 OK 100 100 100 100 4.6-4.8 9280/3.0=77, 9373/3.0=71...(9) HA LYS 52 + HA LEU 51 OK 66 66 100 100 4.8-4.9 9420=67, ~6631=51...(12) HA LYS 52 - HA GLN 49 far 0 97 0 - 5.2-5.8 HB3 ASP 46 - HA LEU 51 far 0 72 0 - 8.7-9.0 HB2 TRP 42 - HA GLN 49 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 9370 from cnoeabs.peaks (2.57, 2.06, 28.17 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.97: HB2 ASP 46 + HB2 GLN 49 OK 97 98 100 100 2.1-2.3 1.8/9280=82, 9372/1.8=67...(9) HB3 ASP 53 - HB2 GLN 49 far 0 99 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 9371 from cnoeabs.peaks (3.15, 2.06, 28.17 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.96: HB3 ASP 46 + HB2 GLN 49 OK 96 96 100 100 2.0-2.2 9280=96, 1.8/9370=79...(9) HA LYS 52 - HB2 GLN 49 far 0 100 0 - 7.8-8.4 HB2 TRP 42 - HB2 GLN 49 far 0 95 0 - 7.8-8.0 HB3 TRP 42 - HB2 GLN 49 far 0 95 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 9372 from cnoeabs.peaks (2.57, 2.25, 28.17 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: HB2 ASP 46 + HB3 GLN 49 OK 98 98 100 100 3.4-3.8 9370/1.8=91, 1.8/9373=87...(10) HB3 ASP 53 - HB3 GLN 49 far 0 99 0 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 9373 from cnoeabs.peaks (3.17, 2.25, 28.17 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: HB3 ASP 46 + HB3 GLN 49 OK 100 100 100 100 2.6-2.9 9280/1.8=88, 1.8/9372=73...(9) HA LYS 52 - HB3 GLN 49 far 0 97 0 - 7.7-8.3 HB2 TRP 42 - HB3 GLN 49 far 0 100 0 - 8.4-8.8 HB3 TRP 42 - HB3 GLN 49 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 9374 from cnoeabs.peaks (3.15, 2.30, 33.25 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.96: HB3 ASP 46 + HG2 GLN 49 OK 96 96 100 100 3.7-4.0 9280/2.9=75...(11) HA LYS 52 - HG2 GLN 49 far 0 100 0 - 8.3-9.0 HB2 TRP 42 - HG2 GLN 49 far 0 95 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 9375 from cnoeabs.peaks (3.19, 2.45, 33.25 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.82: HB3 ASP 46 + HG3 GLN 49 OK 82 82 100 100 4.0-4.3 9280/2.9=66, ~9370=57...(10) HB2 TRP 42 - HG3 GLN 49 far 0 85 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 9385 from cnoeabs.peaks (7.08, 1.63, 28.67 ppm; 4.57 A): 2 out of 7 assignments used, quality = 0.98: QE PHE 40 + HB2 GLN 50 OK 92 93 100 99 3.0-3.4 2.2/10752=66, ~10754=57...(12) HZ PHE 40 + HB2 GLN 50 OK 76 100 100 77 3.2-3.8 3.8/10752=50...(5) HD2 HIS 59 - HD2 LYS 58 far 0 55 0 - 8.0-11.5 HH2 TRP 48 - HG13 ILE 67 far 0 80 0 - 8.7-9.5 QE PHE 40 - HD2 LYS 58 far 0 88 0 - 9.5-9.9 HD21 ASN 68 - HG13 ILE 67 far 0 56 0 - 9.8-9.9 HZ PHE 40 - HD2 LYS 58 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 9386 from cnoeabs.peaks (7.09, 1.03, 28.67 ppm; 5.13 A): 3 out of 3 assignments used, quality = 1.00: HZ PHE 40 + HB3 GLN 50 OK 95 100 100 95 4.8-5.2 3.8/10754=71...(6) QE PHE 40 + HB3 GLN 50 OK 89 90 100 100 3.9-4.2 2.2/10754=91, ~10752=62...(13) QD PHE 40 + HB3 GLN 50 OK 61 61 100 100 3.4-3.6 10754=65, 10752/1.8=57...(15) Violated in 0 structures by 0.00 A. Peak 9387 from cnoeabs.peaks (7.11, 2.39, 34.36 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 40 + HG2 GLN 50 OK 99 99 100 100 4.6-5.2 9388/1.8=89...(13) HZ PHE 40 - HG2 GLN 50 far 0 85 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 9388 from cnoeabs.peaks (7.11, 2.04, 34.36 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 40 + HG3 GLN 50 OK 98 99 100 100 4.2-5.0 10754/3.0=78...(13) HZ PHE 40 - HG3 GLN 50 poor 17 85 20 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 9391 from cnoeabs.peaks (1.46, 2.39, 34.36 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 45 + HG2 GLN 50 OK 99 100 100 99 3.9-4.3 8296/3.5=72, 9394/3.5=69...(6) QB ALA 47 - HG2 GLN 50 far 0 70 0 - 5.5-5.7 HB3 LEU 51 - HG2 GLN 50 far 0 88 0 - 7.0-7.4 QB ALA 57 - HG2 GLN 50 far 0 92 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9392 from cnoeabs.peaks (1.46, 2.04, 34.36 ppm; 5.11 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 45 + HG3 GLN 50 OK 99 99 100 100 4.6-5.2 9271=97, 9391/1.8=92...(7) QB ALA 47 - HG3 GLN 50 far 0 77 0 - 6.4-6.7 HB3 LEU 51 - HG3 GLN 50 far 0 82 0 - 7.4-7.7 QB ALA 57 - HG3 GLN 50 far 0 96 0 - 8.6-9.1 Violated in 1 structures by 0.00 A. Peak 9396 from cnoeabs.peaks (0.09, 1.62, 28.83 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.99: QD1 ILE 61 + HD2 LYS 58 OK 99 99 100 100 2.0-2.0 10768/1.8=77...(21) QB ALA 22 - HB2 GLN 50 far 0 58 0 - 8.0-8.6 QD1 ILE 61 - HG13 ILE 67 far 0 81 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9398 from cnoeabs.peaks (0.76, 1.10, 40.21 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 23 + HB2 LEU 51 OK 100 100 100 100 2.5-2.9 8144/3.1=85, 9399/1.8=71...(12) HG2 LYS 52 - HB2 LEU 51 far 0 73 0 - 5.2-6.2 QG2 VAL 69 - HB2 LEU 51 far 0 94 0 - 5.8-6.1 QD2 LEU 36 - HB2 LEU 51 far 0 79 0 - 7.4-7.8 HB3 LEU 55 - HB2 LEU 51 far 0 99 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 9399 from cnoeabs.peaks (0.75, 1.48, 40.21 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: QD1 ILE 23 + HB3 LEU 51 OK 100 100 100 100 3.2-3.9 8144/1477=93...(12) QG2 VAL 69 - HB3 LEU 51 far 0 84 0 - 5.2-5.8 HB3 LEU 55 - HB3 LEU 51 far 0 96 0 - 7.6-8.2 QD2 LEU 36 - HB3 LEU 51 far 0 63 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 9400 from cnoeabs.peaks (0.76, 1.11, 26.59 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.92: QG2 VAL 69 + HG LEU 51 OK 89 90 100 100 3.4-3.8 10474=87, 11169/2.1=85...(4) QD1 ILE 23 + HG LEU 51 OK 25 100 25 100 4.4-4.9 8144/2.1=100...(10) HG2 LYS 52 - HG LEU 51 far 10 65 15 - 4.4-5.5 HB3 LEU 55 - HG LEU 51 far 0 98 0 - 5.6-6.2 QD2 LEU 36 - HG LEU 51 far 0 71 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 9401 from cnoeabs.peaks (0.78, 0.48, 25.53 ppm; 2.59 A): 1 out of 8 assignments used, quality = 0.88: QD1 ILE 23 + QD2 LEU 51 OK 88 90 100 98 2.2-2.5 8144=85, 8493/8495=35...(16) QG2 VAL 69 - QD2 LEU 51 far 0 100 0 - 2.9-3.3 QG2 ILE 23 - QD2 LEU 51 far 0 82 0 - 4.3-4.6 HG2 LYS 52 - QD2 LEU 51 far 0 95 0 - 4.6-6.0 QD2 LEU 36 - QD2 LEU 51 far 0 97 0 - 5.6-6.1 HB3 LEU 55 - QD2 LEU 51 far 0 100 0 - 6.3-6.9 QD1 ILE 67 - QD2 LEU 51 far 0 85 0 - 7.0-7.3 QD1 ILE 11 - QD2 LEU 51 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 9402 from cnoeabs.peaks (0.78, 0.86, 23.70 ppm; 2.40 A): 0 out of 25 assignments used, quality = 0.00: QD1 ILE 23 - QD1 LEU 12 far 0 80 0 - 2.9-3.3 QG2 VAL 69 - QG2 VAL 25 far 0 83 0 - 3.1-3.4 QG2 VAL 69 - QD1 LEU 51 far 0 100 0 - 3.1-3.5 QG2 ILE 23 - QD1 LEU 12 far 0 72 0 - 3.4-3.9 QD1 ILE 23 - QD1 LEU 51 far 0 90 0 - 3.4-3.9 QD1 ILE 23 - QG2 VAL 25 far 0 68 0 - 3.7-4.1 QG2 VAL 69 - QD1 LEU 12 far 0 94 0 - 3.9-4.2 QD2 LEU 36 - QG2 VAL 25 far 0 77 0 - 3.9-4.3 QD2 LEU 36 - QD1 LEU 51 far 0 97 0 - 4.0-4.4 HB3 LEU 55 - QD1 LEU 51 far 0 100 0 - 4.8-5.2 QG2 ILE 23 - QG2 VAL 25 far 0 61 0 - 5.1-5.3 HG2 LYS 52 - QD1 LEU 51 far 0 95 0 - 5.5-5.9 QG2 ILE 23 - QD1 LEU 51 far 0 82 0 - 5.7-6.0 QD2 LEU 36 - QD1 LEU 12 far 0 88 0 - 6.0-6.4 HB3 LEU 55 - QG2 VAL 25 far 0 81 0 - 6.1-6.7 QD1 ILE 11 - QG2 VAL 25 far 0 80 0 - 6.8-7.0 QD1 ILE 11 - QD1 LEU 12 far 0 91 0 - 7.2-7.4 HG2 LYS 52 - QG2 VAL 25 far 0 74 0 - 7.3-8.1 HG2 LYS 52 - QD1 LEU 12 far 0 86 0 - 7.5-8.9 QD1 ILE 67 - QD1 LEU 51 far 0 85 0 - 7.6-8.0 HB3 LEU 55 - QD1 LEU 12 far 0 93 0 - 8.2-8.6 QD1 ILE 67 - QG2 VAL 25 far 0 64 0 - 8.4-8.7 QD1 ILE 67 - QD1 LEU 12 far 0 75 0 - 8.5-8.7 QD1 ILE 11 - QD1 LEU 51 far 0 99 0 - 8.5-8.8 QG2 ILE 28 - QG2 VAL 25 far 0 82 0 - 9.3-9.5 Violated in 20 structures by 0.05 A. Peak 9403 from cnoeabs.peaks (3.59, 1.48, 40.21 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.99: HA TRP 48 + HB3 LEU 51 OK 99 99 100 100 2.5-3.0 9316/1.8=87...(9) HA ILE 67 - HB3 LEU 51 far 0 82 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 9405 from cnoeabs.peaks (3.58, 0.48, 25.53 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 48 + QD2 LEU 51 OK 100 100 100 100 3.0-3.5 9320=99, 9318/8144=77...(12) HA THR 74 - QD2 LEU 51 far 0 63 0 - 5.9-6.4 HA ILE 67 - QD2 LEU 51 far 0 93 0 - 6.7-7.0 HA GLU 56 - QD2 LEU 51 far 0 63 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9407 from cnoeabs.peaks (-0.13, 1.10, 40.21 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB2 LEU 51 OK 100 100 100 100 3.5-4.0 9410/3.1=87, 8469/3.0=86...(9) Violated in 0 structures by 0.00 A. Peak 9408 from cnoeabs.peaks (-0.15, 1.48, 40.21 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 70 + HB3 LEU 51 OK 97 97 100 100 2.2-2.7 9410/1477=87...(10) Violated in 0 structures by 0.00 A. Peak 9409 from cnoeabs.peaks (-0.13, 1.11, 26.59 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HG LEU 51 OK 100 100 100 100 2.0-2.4 8469=100, 9410/2.1=92...(11) Violated in 0 structures by 0.00 A. Peak 9410 from cnoeabs.peaks (-0.14, 0.48, 25.53 ppm; 3.02 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + QD2 LEU 51 OK 99 100 100 99 1.9-2.4 8469/2.1=55...(14) Violated in 0 structures by 0.00 A. Peak 9411 from cnoeabs.peaks (-0.14, 1.40, 31.50 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB3 LYS 52 OK 100 100 100 100 2.0-3.8 2.1/10431=96...(23) Violated in 0 structures by 0.00 A. Peak 9412 from cnoeabs.peaks (0.42, 3.15, 60.30 ppm; 3.18 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HA LYS 52 OK 100 100 100 100 2.0-2.9 2.1/8464=60, 9502=59...(19) QD1 LEU 55 + HA LYS 52 OK 22 98 35 65 3.2-4.0 1687/1501=25, 9502=21...(8) Violated in 0 structures by 0.00 A. Peak 9413 from cnoeabs.peaks (-0.14, 0.79, 23.91 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HG2 LYS 52 OK 100 100 100 100 1.9-3.9 2.1/10432=78...(22) Violated in 0 structures by 0.00 A. Peak 9414 from cnoeabs.peaks (-0.13, 0.94, 23.91 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HG3 LYS 52 OK 100 100 100 100 2.0-4.6 9413/1.8=85...(17) Violated in 0 structures by 0.00 A. Peak 9415 from cnoeabs.peaks (-0.14, 1.24, 30.05 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD2 LYS 52 OK 100 100 100 100 4.1-4.6 2.1/10434=78...(23) Violated in 0 structures by 0.00 A. Peak 9416 from cnoeabs.peaks (-0.14, 1.16, 30.05 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD3 LYS 52 OK 100 100 100 100 2.9-3.5 2.1/8333=96, 9415/1.8=83...(24) Violated in 0 structures by 0.00 A. Peak 9417 from cnoeabs.peaks (-0.15, 2.94, 41.80 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 70 + HE2 LYS 52 OK 97 97 100 100 3.8-5.1 2.1/9442=87, ~9419=75...(16) Violated in 1 structures by 0.00 A. Peak 9418 from cnoeabs.peaks (-0.14, 2.80, 41.80 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 70 + HE3 LYS 52 OK 100 100 100 100 3.2-4.9 2.1/9419=99, 9417/1.8=85...(16) QD2 LEU 70 - HB2 PHE 10 far 0 91 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 9419 from cnoeabs.peaks (0.42, 2.80, 41.80 ppm; 3.87 A increased from 3.64 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 70 + HE3 LYS 52 OK 100 100 100 100 2.6-3.9 9504=61, 9442/1.8=56...(17) QD1 LEU 55 - HB2 PHE 10 far 0 87 0 - 5.2-5.6 QD1 LEU 55 - HE3 LYS 52 far 0 98 0 - 6.7-7.7 QD1 LEU 70 - HB2 PHE 10 far 0 92 0 - 8.5-8.9 Violated in 3 structures by 0.01 A. Peak 9420 from cnoeabs.peaks (3.47, 3.15, 60.30 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 51 + HA LYS 52 OK 100 100 100 100 4.8-4.9 ~6631=56, ~6637=56...(12) HA GLN 49 + HA LYS 52 OK 25 98 25 100 5.2-5.8 1356/3.0=81, 1504/3.0=72...(8) HA ARG 66 - HA LYS 52 far 0 99 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 9421 from cnoeabs.peaks (3.46, 0.79, 23.91 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 49 + HG2 LYS 52 OK 98 100 100 98 2.1-4.3 1356/2.9=63, 1504/2.9=55...(8) HA LEU 51 - HG2 LYS 52 far 0 98 0 - 5.3-6.3 HA ARG 66 - HG2 LYS 52 far 0 100 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 9422 from cnoeabs.peaks (3.48, 1.24, 30.05 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.92: HA GLN 49 + HD2 LYS 52 OK 92 92 100 100 2.0-3.6 10906=74, 9421/2.9=62...(13) HA LEU 51 - HD2 LYS 52 far 0 100 0 - 7.5-8.1 HA ARG 66 - HD2 LYS 52 far 0 94 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 9423 from cnoeabs.peaks (3.48, 1.16, 30.05 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.81: HA GLN 49 + HD3 LYS 52 OK 81 81 100 100 2.8-3.5 9422/1.8=94, 1356/3.4=67...(13) HA LEU 51 - HD3 LYS 52 far 0 97 0 - 7.1-7.9 HA ARG 66 - HD3 LYS 52 far 0 84 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 9425 from cnoeabs.peaks (4.50, 2.80, 41.80 ppm; 4.70 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.64: HA SER 9 + HB2 PHE 10 OK 64 66 100 97 4.5-4.5 3.6/6073=73, 8697/2.5=65...(5) HA GLN 19 - HE3 LYS 84 poor 13 99 25 53 4.1-6.3 10513/11007=52 HA GLN 89 - HE3 LYS 84 far 0 99 0 - 6.3-11.7 HA ASN 68 - HB2 PHE 10 far 0 89 0 - 7.9-8.4 HA LYS 88 - HE3 LYS 84 far 0 99 0 - 8.7-12.7 HA ASN 68 - HE3 LYS 52 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 9426 from cnoeabs.peaks (7.67, 3.15, 60.30 ppm; 5.23 A): 2 out of 3 assignments used, quality = 0.95: H LEU 51 + HA LYS 52 OK 81 82 100 98 5.1-5.2 6631/3.0=78, 6658/3.6=57...(5) H GLU 54 + HA LYS 52 OK 74 75 100 99 4.0-4.4 6680/3.6=69, 6654/3.0=65...(7) H VAL 69 - HA LYS 52 far 0 96 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 9427 from cnoeabs.peaks (7.83, 1.24, 30.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 49 + HD2 LYS 52 OK 100 100 100 100 2.7-3.8 8319=98, 1.7/8318=98...(12) H ALA 47 - HD2 LYS 52 far 0 77 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 9428 from cnoeabs.peaks (7.31, 1.24, 30.05 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.69: HE3 TRP 48 + HD2 LYS 52 OK 69 70 100 100 2.9-4.7 2.5/9430=86, ~9435=63...(14) HZ2 TRP 48 - HD2 LYS 52 far 0 97 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 9429 from cnoeabs.peaks (7.07, 1.24, 30.05 ppm; 4.83 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 48 + HD2 LYS 52 OK 100 100 100 100 4.5-4.7 9434/1.8=94, 2.4/9430=86...(22) QE PHE 40 - HD2 LYS 52 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 9430 from cnoeabs.peaks (6.94, 1.24, 30.05 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 48 + HD2 LYS 52 OK 100 100 100 100 3.0-4.1 9435/1.8=64, 9440/3.0=62...(24) H ALA 57 - HD2 LYS 52 far 0 65 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 9431 from cnoeabs.peaks (6.76, 1.24, 30.05 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 49 + HD2 LYS 52 OK 99 99 100 100 2.0-2.4 8318=98, 1.7/8319=88...(13) Violated in 0 structures by 0.00 A. Peak 9432 from cnoeabs.peaks (7.82, 1.16, 30.05 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 49 + HD3 LYS 52 OK 99 99 100 100 3.6-4.5 8319/1.8=94, 9377=91...(12) H ALA 47 - HD3 LYS 52 far 0 68 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 9433 from cnoeabs.peaks (7.30, 1.16, 30.05 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.99: HZ2 TRP 48 + HD3 LYS 52 OK 94 94 100 100 4.1-4.3 2.5/9434=76, 9446/3.0=66...(17) HE3 TRP 48 + HD3 LYS 52 OK 77 77 100 100 3.0-3.4 2.5/9435=76, 9428/1.8=67...(15) Violated in 0 structures by 0.00 A. Peak 9434 from cnoeabs.peaks (7.08, 1.16, 30.05 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 48 + HD3 LYS 52 OK 100 100 100 100 3.3-3.9 9439/3.0=68, 2.4/9435=67...(21) QE PHE 40 - HD3 LYS 52 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9435 from cnoeabs.peaks (6.96, 1.16, 30.05 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: HZ3 TRP 48 + HD3 LYS 52 OK 90 90 100 100 2.8-3.2 2.4/9434=67, 9430/1.8=64...(24) H ALA 57 - HD3 LYS 52 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 9436 from cnoeabs.peaks (6.74, 1.16, 30.05 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 49 + HD3 LYS 52 OK 100 100 100 100 3.1-4.1 8318/1.8=94, 9376=87...(13) Violated in 0 structures by 0.00 A. Peak 9437 from cnoeabs.peaks (7.82, 2.94, 41.80 ppm; 5.53 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 49 + HE2 LYS 52 OK 98 98 100 100 4.2-5.4 1.7/9441=98, 8319/3.0=92...(9) HD22 ASN 71 - HE2 LYS 52 far 0 77 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 9438 from cnoeabs.peaks (7.31, 2.94, 41.80 ppm; 4.89 A increased from 4.35 A): 2 out of 2 assignments used, quality = 0.99: HZ2 TRP 48 + HE2 LYS 52 OK 97 97 100 100 3.4-4.9 2.5/9439=93, 9446/1.8=89...(15) HE3 TRP 48 + HE2 LYS 52 OK 66 70 95 100 4.0-5.2 2.5/9440=89, 4.3/9439=69...(15) Violated in 0 structures by 0.00 A. Peak 9439 from cnoeabs.peaks (7.08, 2.94, 41.80 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HH2 TRP 48 + HE2 LYS 52 OK 100 100 100 100 2.4-3.1 2.4/9440=57, 9434/3.0=48...(23) Violated in 0 structures by 0.00 A. Peak 9440 from cnoeabs.peaks (6.95, 2.94, 41.80 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.98: HZ3 TRP 48 + HE2 LYS 52 OK 98 99 100 100 2.4-3.4 2.4/9439=72, 9430/3.0=56...(19) H ALA 57 - HE2 LYS 52 far 0 81 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 9441 from cnoeabs.peaks (6.74, 2.94, 41.80 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 49 + HE2 LYS 52 OK 99 99 100 100 3.2-4.5 8318/3.0=78, 9376/3.0=66...(10) HD1 TRP 48 - HE2 LYS 52 far 0 61 0 - 6.8-8.2 Violated in 2 structures by 0.00 A. Peak 9442 from cnoeabs.peaks (0.42, 2.94, 41.80 ppm; 4.58 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HE2 LYS 52 OK 100 100 100 100 3.0-4.6 9419/1.8=92, 2.1/9417=64...(16) QD1 LEU 55 - HE2 LYS 52 far 0 100 0 - 7.0-8.4 Violated in 1 structures by 0.00 A. Peak 9444 from cnoeabs.peaks (6.93, 2.80, 41.80 ppm; 4.39 A increased from 3.90 A): 1 out of 5 assignments used, quality = 0.99: HZ3 TRP 48 + HE3 LYS 52 OK 99 99 100 100 3.8-4.3 9440/1.8=72, 9430/3.0=65...(21) HE21 GLN 72 - HB2 PHE 10 far 0 71 0 - 6.1-6.6 HE22 GLN 19 - HE3 LYS 84 far 0 98 0 - 6.1-10.2 HD2 HIS 7 - HB2 PHE 10 far 0 72 0 - 7.5-14.2 H LEU 17 - HE3 LYS 84 far 0 98 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 9445 from cnoeabs.peaks (7.07, 2.80, 41.80 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.82: QD PHE 10 + HB2 PHE 10 OK 72 72 100 100 2.4-2.5 2.5=100 HH2 TRP 48 + HE3 LYS 52 OK 35 99 35 100 2.6-4.3 9439/1.8=73, 2.5/9446=52...(21) HD21 ASN 68 - HB2 PHE 10 far 0 87 0 - 4.7-5.5 HE22 GLN 72 - HB2 PHE 10 far 0 91 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 9446 from cnoeabs.peaks (7.29, 2.80, 41.80 ppm; 4.18 A): 1 out of 10 assignments used, quality = 0.25: HZ2 TRP 48 + HE3 LYS 52 OK 25 84 30 100 2.8-5.5 ~9439=53, 10480/9419=46...(16) HE3 TRP 80 - HE3 LYS 84 far 5 98 5 - 4.3-6.9 HE3 TRP 48 - HE3 LYS 52 far 0 90 0 - 4.9-5.8 HE22 GLN 81 - HE3 LYS 84 far 0 57 0 - 5.5-10.8 HZ PHE 10 - HB2 PHE 10 far 0 72 0 - 5.8-5.8 H ASN 20 - HE3 LYS 84 far 0 93 0 - 6.3-8.3 HH2 TRP 42 - HE3 LYS 84 far 0 92 0 - 7.0-10.3 HH2 TRP 60 - HB2 PHE 10 far 0 55 0 - 7.4-7.8 HE22 GLN 86 - HE3 LYS 84 far 0 87 0 - 8.3-10.9 HE3 TRP 60 - HB2 PHE 10 far 0 91 0 - 9.4-9.8 Violated in 14 structures by 0.64 A. Peak 9447 from cnoeabs.peaks (6.99, 4.10, 57.09 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.99: H ALA 57 + HA ASP 53 OK 99 99 100 100 3.8-4.7 6729=99, 6733/6712=86...(9) HD22 ASN 108 - HA GLU 110 far 5 34 15 - 4.9-10.4 H LYS 58 - HA ASP 53 far 0 90 0 - 6.3-7.3 QE PHE 41 - HA GLU 110 far 0 47 0 - 7.0-21.8 Violated in 0 structures by 0.00 A. Peak 9449 from cnoeabs.peaks (1.43, 4.10, 57.09 ppm; 5.27 A increased from 4.96 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 57 + HA ASP 53 OK 97 97 100 100 4.5-5.3 6740/6729=81...(5) HB3 LYS 52 + HA ASP 53 OK 28 73 40 97 4.3-5.6 ~6662=66, 6663/3.0=63...(5) HG LEU 70 - HA ASP 53 far 0 100 0 - 8.4-8.7 HG3 LYS 58 - HA ASP 53 far 0 59 0 - 9.9-10.8 QB ALA 47 - HA ASP 53 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9454 from cnoeabs.peaks (7.08, 4.04, 58.78 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 40 - HA GLU 54 far 0 98 0 - 5.2-6.0 QE PHE 40 - HA GLU 54 far 0 99 0 - 5.6-6.4 QD PHE 10 - HA GLU 54 far 0 70 0 - 9.9-10.6 Violated in 20 structures by 0.65 A. Peak 9460 from cnoeabs.peaks (3.48, 2.35, 35.99 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 51 + HG2 GLU 54 OK 98 98 100 100 3.0-4.3 1631/1642=80...(10) HB2 SER 38 - HG2 GLU 54 far 0 100 0 - 5.5-6.2 HA VAL 76 - HG2 GLU 75 far 0 40 0 - 6.5-6.6 HA GLN 49 - HG2 GLU 54 far 0 84 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 9461 from cnoeabs.peaks (3.47, 2.26, 35.99 ppm; 5.89 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 51 + HG3 GLU 54 OK 100 100 100 100 3.6-4.3 1631/1637=99...(10) HB2 SER 38 - HG3 GLU 54 far 0 96 0 - 6.6-7.2 HA GLN 49 - HG3 GLU 54 far 0 94 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 9465 from cnoeabs.peaks (2.86, 2.35, 35.99 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASN 78 - HG2 GLU 75 far 0 71 0 - 4.6-6.3 HE2 LYS 58 - HG2 GLU 54 far 0 100 0 - 5.4-7.2 Violated in 20 structures by 1.17 A. Peak 9466 from cnoeabs.peaks (4.60, 2.26, 35.99 ppm; 5.02 A increased from 4.73 A): 1 out of 1 assignment used, quality = 1.00: HB THR 37 + HG3 GLU 54 OK 100 100 100 100 4.3-4.7 2.1/8343=93, 9467/1.8=92...(12) Violated in 0 structures by 0.00 A. Peak 9467 from cnoeabs.peaks (4.60, 2.35, 35.99 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HB THR 37 + HG2 GLU 54 OK 100 100 100 100 2.6-3.2 2.1/8345=95, 9466/1.8=62...(12) HA ASN 71 - HG2 GLU 75 far 0 79 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 9472 from cnoeabs.peaks (1.42, 1.96, 29.33 ppm; 5.12 A increased from 4.55 A): 2 out of 10 assignments used, quality = 0.98: QB ALA 57 + HB2 GLU 54 OK 93 94 100 100 4.5-5.1 1744/3.0=90...(6) HB2 LYS 88 + HG13 ILE 90 OK 72 72 100 99 3.8-5.1 9473/1.8=94...(6) QB ALA 3 - HB3 GLU 63 far 0 56 0 - 6.1-21.0 HB2 LYS 88 - HB2 GLU 94 far 0 54 0 - 6.4-7.6 HB2 LEU 36 - HB2 GLU 54 far 0 68 0 - 7.4-7.7 HB3 LYS 52 - HB2 GLU 54 far 0 81 0 - 7.5-8.5 HG LEU 70 - HB2 GLU 54 far 0 100 0 - 7.6-9.2 QB ALA 47 - HB2 GLU 54 far 0 100 0 - 8.8-9.7 HG LEU 70 - HB2 GLN 72 far 0 66 0 - 9.2-9.4 HB ILE 77 - HB2 GLN 72 far 0 34 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 9473 from cnoeabs.peaks (1.43, 2.14, 29.33 ppm; 4.39 A): 1 out of 8 assignments used, quality = 0.52: HB2 LYS 88 + HG12 ILE 90 OK 52 63 95 87 2.6-4.5 10823/4.7=36, ~9036=29...(7) QB ALA 57 - HB3 GLU 54 far 0 97 0 - 5.2-5.6 HB3 LYS 52 - HB3 GLU 54 far 0 73 0 - 6.0-7.1 HB2 LYS 88 - HB3 GLU 94 far 0 59 0 - 6.2-7.4 HG LEU 70 - HB3 GLU 54 far 0 100 0 - 6.9-8.0 QB ALA 47 - HB3 GLU 54 far 0 100 0 - 7.8-8.4 HG3 LYS 58 - HB3 GLU 54 far 0 59 0 - 8.2-8.9 HB2 LEU 36 - HB3 GLU 54 far 0 75 0 - 8.4-9.3 Violated in 1 structures by 0.01 A. Peak 9474 from cnoeabs.peaks (1.31, 2.14, 29.33 ppm; 4.59 A increased from 4.32 A): 2 out of 11 assignments used, quality = 0.97: QB ALA 93 + HB3 GLU 94 OK 96 96 100 100 4.2-4.6 8518/3.0=80, 7179/3.9=75...(7) HG LEU 83 + HG12 ILE 90 OK 32 57 70 81 4.1-5.3 ~10570=49, ~10569=45...(4) HG3 LYS 88 - HG12 ILE 90 far 10 98 10 - 4.4-6.6 HB3 LYS 98 - HB3 GLU 94 far 0 96 0 - 5.5-7.2 HG2 LYS 58 - HB3 GLU 54 far 0 75 0 - 7.1-7.9 HB3 LYS 98 - HG12 ILE 90 far 0 99 0 - 7.2-9.3 QB ALA 93 - HG12 ILE 90 far 0 99 0 - 7.5-8.3 HG LEU 83 - HB3 GLU 94 far 0 54 0 - 7.6-9.0 HG3 LYS 88 - HB3 GLU 94 far 0 94 0 - 8.5-9.9 HG2 ARG 66 - HB3 GLU 54 far 0 91 0 - 8.8-10.1 HB ILE 61 - HB3 GLU 54 far 0 59 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9475 from cnoeabs.peaks (0.99, 2.14, 29.33 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 37 + HB3 GLU 54 OK 99 99 100 100 2.6-3.4 9189=98, 9192/1.8=85...(12) QG1 VAL 25 - HB3 GLU 54 far 0 99 0 - 6.1-6.5 QG1 VAL 14 - HG12 ILE 90 far 0 59 0 - 8.6-10.1 QG1 VAL 14 - HB3 GLU 94 far 0 55 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 9483 from cnoeabs.peaks (6.98, 1.96, 29.33 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.61: HE21 GLN 72 + HB2 GLN 72 OK 51 51 100 100 4.1-4.2 1.7/8335=93, 4.5=89...(13) HE21 GLN 72 + HB3 GLU 101 OK 20 82 100 25 4.0-4.4 ~10972=13, 10708/3.0=7 H ALA 57 - HB2 GLU 54 far 0 100 0 - 5.1-5.7 H LYS 58 - HB2 GLU 54 far 0 81 0 - 5.6-6.4 H ILE 61 - HB3 GLU 63 far 0 94 0 - 9.5-9.7 H ILE 61 - HB2 GLU 54 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9484 from cnoeabs.peaks (7.28, 2.14, 29.33 ppm; 4.94 A): 2 out of 14 assignments used, quality = 0.89: QE PHE 79 + HG12 ILE 90 OK 84 87 100 97 3.1-5.0 10685/2.1=90...(6) QE PHE 79 + HB3 GLU 94 OK 31 83 80 47 4.1-5.3 10685/3562=33, 10506=12 HZ PHE 79 - HG12 ILE 90 poor 16 65 25 - 3.7-6.5 HZ PHE 79 - HB3 GLU 94 far 0 61 0 - 5.3-7.0 HE22 GLN 86 - HG12 ILE 90 far 0 96 0 - 5.9-7.5 QD PHE 99 - HB3 GLU 94 far 0 89 0 - 6.9-8.4 QD PHE 99 - HG12 ILE 90 far 0 93 0 - 7.4-9.3 H PHE 99 - HB3 GLU 94 far 0 75 0 - 7.4-8.1 QE PHE 104 - HB3 GLU 94 far 0 75 0 - 7.4-8.4 QE PHE 104 - HG12 ILE 90 far 0 80 0 - 8.0-9.6 QE PHE 10 - HB3 GLU 54 far 0 70 0 - 8.6-9.2 H PHE 99 - HG12 ILE 90 far 0 80 0 - 9.2-11.0 HE3 TRP 80 - HG12 ILE 90 far 0 93 0 - 9.5-10.9 HE22 GLN 86 - HB3 GLU 94 far 0 93 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 9486 from cnoeabs.peaks (8.35, 2.14, 29.33 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.72: H GLN 89 + HG12 ILE 90 OK 52 86 75 81 4.2-5.5 4.4/9473=52, 4.6/3556=32...(4) H ASP 53 + HB3 GLU 54 OK 43 61 100 70 4.4-4.6 4.6/6686=65, 6659/1631=13 H GLN 89 - HB3 GLU 94 far 0 82 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 9487 from cnoeabs.peaks (8.15, 0.43, 25.67 ppm; 3.94 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.70: H LEU 70 + QD1 LEU 70 OK 70 70 100 100 3.5-3.8 6951=89, 6949/2.1=78...(14) H LEU 70 - QD1 LEU 55 far 13 90 15 - 3.9-4.5 H PHE 10 - QD1 LEU 55 far 0 90 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 9488 from cnoeabs.peaks (7.82, 0.43, 25.67 ppm; 4.59 A): 1 out of 8 assignments used, quality = 0.98: H ARG 66 + QD1 LEU 55 OK 98 98 100 100 3.9-4.3 9702=98, 3.0/9495=82...(9) H ARG 66 - QD1 LEU 70 far 0 81 0 - 5.2-5.4 HD22 ASN 71 - QD1 LEU 70 far 0 59 0 - 6.3-6.9 HE22 GLN 49 - QD1 LEU 70 far 0 80 0 - 6.6-7.4 H THR 37 - QD1 LEU 55 far 0 100 0 - 7.1-7.5 HD22 ASN 71 - QD1 LEU 55 far 0 77 0 - 8.2-8.8 HE22 GLN 49 - QD1 LEU 55 far 0 98 0 - 9.5-10.2 H ALA 47 - QD1 LEU 70 far 0 46 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9489 from cnoeabs.peaks (7.66, 0.43, 25.67 ppm; 4.71 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.83: H VAL 69 + QD1 LEU 55 OK 83 84 100 99 4.4-4.7 4.0/8450=78, 9810=68...(4) H VAL 69 - QD1 LEU 70 far 0 65 0 - 5.3-5.6 H GLU 54 - QD1 LEU 55 far 0 92 0 - 5.4-5.7 H GLU 54 - QD1 LEU 70 far 0 73 0 - 5.8-6.4 H LEU 51 - QD1 LEU 70 far 0 46 0 - 5.8-6.3 H LEU 51 - QD1 LEU 55 far 0 61 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 9493 from cnoeabs.peaks (7.27, 0.33, 21.38 ppm; 4.54 A): 2 out of 9 assignments used, quality = 0.96: QE PHE 10 + QD2 LEU 55 OK 94 95 100 100 3.3-3.7 8237/8248=84...(12) QD PHE 99 + QG2 VAL 76 OK 36 37 100 99 2.7-3.0 10168=58, 10917/2.1=51...(18) H PHE 99 - QG2 VAL 76 far 0 60 0 - 5.2-5.7 HH2 TRP 60 - QD2 LEU 55 far 0 99 0 - 5.8-6.3 QE PHE 79 - QG2 VAL 76 far 0 30 0 - 6.9-7.1 HE3 TRP 60 - QD2 LEU 55 far 0 71 0 - 7.5-7.9 HZ PHE 79 - QG2 VAL 76 far 0 54 0 - 8.4-8.9 HE3 TRP 80 - QG2 VAL 76 far 0 37 0 - 8.6-9.1 HH2 TRP 42 - QG2 VAL 76 far 0 61 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 9494 from cnoeabs.peaks (7.00, 3.71, 57.04 ppm; 4.32 A): 2 out of 4 assignments used, quality = 1.00: H LYS 58 + HA LEU 55 OK 100 100 100 100 3.3-3.5 9561=98, 6749/9563=53...(12) H ALA 57 + HA LEU 55 OK 82 82 100 100 3.8-4.1 6732=76, 6733/3.6=61...(12) H ILE 61 - HA LEU 55 far 0 71 0 - 6.2-6.6 QD PHE 10 - HA LEU 55 far 0 63 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 9495 from cnoeabs.peaks (3.45, 0.43, 25.67 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 66 + QD1 LEU 55 OK 100 100 100 100 1.9-2.2 8421=98, 8455/8450=56...(19) HA ARG 66 - QD1 LEU 70 far 0 85 0 - 3.7-4.1 HA LEU 51 - QD1 LEU 55 far 0 96 0 - 4.7-5.1 HA GLN 49 - QD1 LEU 70 far 0 85 0 - 5.4-5.9 HA LEU 51 - QD1 LEU 70 far 0 78 0 - 5.7-6.3 HA GLN 49 - QD1 LEU 55 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 9496 from cnoeabs.peaks (3.46, 0.33, 21.38 ppm; 4.40 A increased from 4.14 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 66 + QD2 LEU 55 OK 100 100 100 100 4.0-4.3 9495/2.1=90, ~9702=39...(17) HA LEU 51 - QD2 LEU 55 far 0 99 0 - 4.6-5.1 HA ALA 95 - QG2 VAL 76 far 0 56 0 - 5.7-6.6 HB3 TRP 80 - QG2 VAL 76 far 0 57 0 - 6.4-7.0 HB2 SER 38 - QD2 LEU 55 far 0 77 0 - 8.8-9.3 HA GLN 49 - QD2 LEU 55 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9498 from cnoeabs.peaks (3.00, 0.33, 21.38 ppm; 5.21 A): 2 out of 5 assignments used, quality = 1.00: HE3 LYS 58 + QD2 LEU 55 OK 99 99 100 100 2.7-4.2 1839=91, 1.8/9499=90...(12) HB2 PHE 99 + QG2 VAL 76 OK 47 47 100 99 3.1-3.7 2.7/10168=66, ~10917=53...(11) HB3 ASN 68 - QD2 LEU 55 far 0 99 0 - 7.8-8.2 HB2 TRP 60 - QD2 LEU 55 far 0 77 0 - 8.7-9.1 HB2 ASN 68 - QD2 LEU 55 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9499 from cnoeabs.peaks (2.86, 0.33, 21.38 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + QD2 LEU 55 OK 100 100 100 100 3.9-4.3 1828=92, 1.8/1839=86...(13) HB2 ASN 78 - QG2 VAL 76 far 0 55 0 - 6.0-7.5 Violated in 0 structures by 0.00 A. Peak 9502 from cnoeabs.peaks (3.15, 0.42, 25.38 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 52 + QD1 LEU 70 OK 100 100 100 100 2.0-2.9 9412=82, 8464/2.1=68...(19) HA LYS 52 + QD1 LEU 55 OK 36 85 60 70 3.2-4.0 1501/6706=30...(8) HB3 ASP 46 - QD1 LEU 70 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 9503 from cnoeabs.peaks (2.92, 0.42, 25.38 ppm; 4.54 A): 3 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QD1 LEU 70 OK 95 95 100 100 3.2-4.1 2.8/9710=83, 2.8/9712=70...(11) HE2 LYS 52 + QD1 LEU 70 OK 88 88 100 100 3.0-4.6 1.8/9419=92, 9442=86...(16) HD3 ARG 66 + QD1 LEU 55 OK 57 76 75 99 3.8-4.9 5.3/8421=47, 3.4/9708=38...(20) HE2 LYS 52 - QD1 LEU 55 far 0 69 0 - 7.0-8.4 HB2 ASN 71 - QD1 LEU 70 far 0 88 0 - 7.2-7.3 HB2 ASN 71 - QD1 LEU 55 far 0 69 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9504 from cnoeabs.peaks (2.80, 0.42, 25.38 ppm; 4.24 A): 2 out of 8 assignments used, quality = 1.00: HE3 LYS 52 + QD1 LEU 70 OK 100 100 100 100 2.6-3.9 9419=100, 1.8/9442=68...(17) HD2 ARG 66 + QD1 LEU 55 OK 25 84 30 99 3.9-5.2 5.3/8421=40, 3.4/9708=34...(21) HD2 ARG 66 - QD1 LEU 70 poor 20 100 20 - 4.0-5.1 HB2 PHE 10 - QD1 LEU 55 far 0 73 0 - 5.2-5.6 HB2 TRP 48 - QD1 LEU 70 far 0 96 0 - 6.5-7.1 HE3 LYS 52 - QD1 LEU 55 far 0 85 0 - 6.7-7.7 HB2 PHE 10 - QD1 LEU 70 far 0 92 0 - 8.5-8.9 HB2 TRP 48 - QD1 LEU 55 far 0 77 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 9506 from cnoeabs.peaks (0.08, 3.71, 57.04 ppm; 5.80 A): 1 out of 1 assignment used, quality = 0.91: QD1 ILE 61 + HA LEU 55 OK 91 91 100 100 3.9-4.2 8351/1696=98, 8380=91...(20) Violated in 0 structures by 0.00 A. Peak 9508 from cnoeabs.peaks (1.14, 0.33, 21.38 ppm; 3.71 A): 1 out of 14 assignments used, quality = 0.97: QD1 LEU 36 + QD2 LEU 55 OK 97 97 100 100 3.4-3.7 8250=97, 2.1/8248=87...(12) HG LEU 51 - QD2 LEU 55 far 0 85 0 - 3.9-4.8 HB VAL 14 - QG2 VAL 76 far 0 58 0 - 4.2-4.7 HD3 LYS 98 - QG2 VAL 76 far 0 51 0 - 5.0-6.7 HB2 LEU 51 - QD2 LEU 55 far 0 73 0 - 5.7-6.3 HG3 ARG 66 - QD2 LEU 55 far 0 100 0 - 6.3-6.8 HB2 LYS 98 - QG2 VAL 76 far 0 60 0 - 6.8-7.4 HG2 LYS 13 - QG2 VAL 76 far 0 58 0 - 7.9-8.3 HD3 LYS 52 - QD2 LEU 55 far 0 90 0 - 8.6-9.2 HG3 LYS 13 - QG2 VAL 76 far 0 58 0 - 8.9-9.4 HG3 LYS 13 - QD2 LEU 55 far 0 98 0 - 8.9-9.8 HB2 LEU 51 - QG2 VAL 76 far 0 39 0 - 9.0-9.5 HG LEU 51 - QG2 VAL 76 far 0 47 0 - 9.3-9.8 HG2 LYS 13 - QD2 LEU 55 far 0 98 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 9509 from cnoeabs.peaks (0.97, 0.33, 21.38 ppm; 2.98 A): 3 out of 9 assignments used, quality = 0.99: QG1 VAL 25 + QD2 LEU 55 OK 93 99 100 93 2.3-2.8 8947=54, 8247/8248=51...(9) QG2 THR 37 + QD2 LEU 55 OK 74 77 100 96 2.3-2.9 8258=70, 8257/8071=31...(13) QG1 VAL 76 + QG2 VAL 76 OK 46 46 100 100 1.9-2.1 2.1=100 QG1 VAL 14 - QG2 VAL 76 far 0 54 0 - 3.6-3.9 QG2 THR 74 - QG2 VAL 76 far 0 62 0 - 6.1-6.3 HG3 LYS 52 - QD2 LEU 55 far 0 82 0 - 7.2-7.9 QG1 VAL 25 - QG2 VAL 76 far 0 61 0 - 8.1-8.4 HB2 LEU 15 - QG2 VAL 76 far 0 60 0 - 8.8-9.4 HG13 ILE 28 - QD2 LEU 55 far 0 98 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9510 from cnoeabs.peaks (0.83, 0.33, 21.38 ppm; 2.85 A): 2 out of 20 assignments used, quality = 0.74: QG2 VAL 102 + QG2 VAL 76 OK 55 62 100 89 1.9-2.2 10211=55, 2.1/8505=27...(10) QD1 LEU 51 + QD2 LEU 55 OK 43 87 50 99 2.6-3.1 8071=71, 8471/2.1=61...(11) QG2 VAL 25 - QD2 LEU 55 far 0 97 0 - 3.2-4.0 QG2 ILE 23 - QG2 VAL 76 far 0 41 0 - 4.1-4.6 QD1 LEU 12 - QG2 VAL 76 far 0 58 0 - 4.2-4.8 HD2 LYS 98 - QG2 VAL 76 far 0 37 0 - 5.1-7.5 QD1 LEU 12 - QD2 LEU 55 far 0 98 0 - 5.5-6.0 QG2 VAL 25 - QG2 VAL 76 far 0 58 0 - 6.7-7.0 QG2 ILE 11 - QG2 VAL 76 far 0 54 0 - 7.0-7.5 HG2 LYS 52 - QD2 LEU 55 far 0 57 0 - 7.1-7.7 QG1 VAL 103 - QG2 VAL 76 far 0 32 0 - 7.2-7.5 QD1 ILE 67 - QD2 LEU 55 far 0 73 0 - 7.4-7.7 QG2 VAL 6 - QD2 LEU 55 far 0 100 0 - 7.4-11.0 QG1 VAL 6 - QD2 LEU 55 far 0 99 0 - 7.5-10.9 QD1 LEU 51 - QG2 VAL 76 far 0 48 0 - 7.9-8.4 QG2 ILE 11 - QD2 LEU 55 far 0 94 0 - 8.0-8.3 QG2 ILE 23 - QD2 LEU 55 far 0 77 0 - 8.6-9.0 QG2 VAL 102 - QD2 LEU 55 far 0 100 0 - 9.5-10.1 QD1 LEU 17 - QG2 VAL 76 far 0 63 0 - 9.6-10.5 HG LEU 15 - QG2 VAL 76 far 0 61 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9511 from cnoeabs.peaks (0.11, 0.43, 25.67 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 1.00: QD1 ILE 61 + QD1 LEU 55 OK 100 100 100 100 4.8-5.1 8380/3.9=74, 8351/2.1=73...(16) QD1 ILE 61 - QD1 LEU 70 far 0 84 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 9515 from cnoeabs.peaks (0.94, 2.38, 37.44 ppm; 5.58 A increased from 4.96 A): 1 out of 3 assignments used, quality = 0.51: HG3 LYS 52 + HG2 GLU 56 OK 51 100 100 51 3.9-5.4 10433/9517=50 QG2 ILE 67 - HG2 GLU 56 far 0 57 0 - 8.2-9.2 QG1 VAL 25 - HG2 GLU 56 far 0 68 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 9516 from cnoeabs.peaks (0.79, 2.38, 37.44 ppm; 5.51 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.81: HB3 LEU 55 + HG2 GLU 56 OK 81 94 95 91 4.8-6.1 4.6/6725=81...(3) QD1 ILE 67 - HG2 GLU 56 far 15 97 15 - 5.5-6.6 HG2 LYS 52 - HG2 GLU 56 far 5 100 5 - 5.4-6.6 QG2 VAL 69 - HG2 GLU 56 far 0 99 0 - 6.9-7.8 QD2 LEU 36 - HG2 GLU 56 far 0 100 0 - 8.4-9.4 Violated in 1 structures by 0.03 A. Peak 9517 from cnoeabs.peaks (0.43, 2.38, 37.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 70 + HG2 GLU 56 OK 93 100 100 94 4.2-5.1 9520/1.8=74...(4) QD1 LEU 55 - HG2 GLU 56 far 5 100 5 - 5.1-6.1 Violated in 1 structures by 0.00 A. Peak 9520 from cnoeabs.peaks (0.43, 1.90, 37.44 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 70 + HG3 GLU 56 OK 95 100 100 95 4.2-5.0 9517/1.8=87...(4) QD1 LEU 55 - HG3 GLU 56 far 5 100 5 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 9521 from cnoeabs.peaks (2.79, 2.38, 37.44 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.95: HD2 ARG 66 + HG2 GLU 56 OK 95 100 95 100 3.0-4.7 1.8/9522=86, 9723=59...(9) HE3 LYS 52 - HG2 GLU 56 far 5 99 5 - 4.3-7.1 Violated in 1 structures by 0.01 A. Peak 9522 from cnoeabs.peaks (2.91, 2.38, 37.44 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.94: HD3 ARG 66 + HG2 GLU 56 OK 94 100 95 99 2.4-4.3 1.8/9521=67, 9720/1.8=62...(9) HE2 LYS 52 - HG2 GLU 56 far 0 63 0 - 5.8-8.0 Violated in 1 structures by 0.01 A. Peak 9523 from cnoeabs.peaks (2.80, 1.90, 37.44 ppm; 5.85 A increased from 4.93 A): 2 out of 2 assignments used, quality = 0.97: HD2 ARG 66 + HG3 GLU 56 OK 95 100 95 100 3.1-6.1 9521/1.8=99, 1.8/9720=98...(8) HE3 LYS 52 + HG3 GLU 56 OK 49 100 70 69 4.0-6.5 9419/9520=69 Violated in 0 structures by 0.00 A. Peak 9524 from cnoeabs.peaks (2.90, 1.90, 37.44 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 66 + HG3 GLU 56 OK 99 99 100 100 3.1-4.7 9720=99, 9522/1.8=91...(8) HE2 LYS 58 - HG3 GLU 56 far 0 71 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 9525 from cnoeabs.peaks (2.79, 3.54, 58.74 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 66 + HA GLU 56 OK 99 100 100 99 3.5-4.5 1.8/9526=81, 9726=70...(8) HE3 LYS 52 - HA GLU 56 far 0 98 0 - 7.3-9.4 Violated in 3 structures by 0.01 A. Peak 9526 from cnoeabs.peaks (2.89, 3.54, 58.74 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 66 + HA GLU 56 OK 87 98 90 99 3.4-4.6 1.8/9525=74, 9727=58...(9) HE2 LYS 58 - HA GLU 56 far 0 81 0 - 7.3-8.8 Violated in 2 structures by 0.03 A. Peak 9527 from cnoeabs.peaks (3.68, 3.54, 58.74 ppm; 4.85 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.86: HA LEU 55 + HA GLU 56 OK 86 87 100 99 4.8-4.9 6732/3.6=57...(10) HA GLU 63 - HA GLU 56 far 0 99 0 - 6.9-7.5 Violated in 2 structures by 0.00 A. Peak 9528 from cnoeabs.peaks (4.10, 2.38, 37.44 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 53 + HG2 GLU 56 OK 100 100 100 100 3.2-5.0 9529/1.8=90...(7) HA LYS 58 - HG2 GLU 56 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 9529 from cnoeabs.peaks (4.10, 1.90, 37.44 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 53 + HG3 GLU 56 OK 100 100 100 100 2.8-4.6 1710/3.0=70...(8) HA LYS 58 - HG3 GLU 56 far 0 99 0 - 8.7-9.7 Violated in 1 structures by 0.00 A. Peak 9532 from cnoeabs.peaks (7.65, 1.44, 18.21 ppm; 5.28 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.99: H GLU 54 + QB ALA 57 OK 99 99 100 100 4.8-5.1 3.0/1744=98...(9) Violated in 0 structures by 0.00 A. Peak 9533 from cnoeabs.peaks (8.46, 1.44, 18.21 ppm; 4.86 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.93: H LEU 55 + QB ALA 57 OK 93 93 100 100 4.7-4.9 3.6/1744=85...(10) Violated in 0 structures by 0.00 A. Peak 9534 from cnoeabs.peaks (8.56, 1.44, 18.21 ppm; 4.41 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.97: H GLU 56 + QB ALA 57 OK 97 97 100 100 4.2-4.3 9512=97, 6733/6740=90...(10) Violated in 0 structures by 0.00 A. Peak 9537 from cnoeabs.peaks (3.69, 1.44, 18.21 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 55 + QB ALA 57 OK 95 95 100 100 4.4-4.6 6732/6740=80...(9) HA GLN 50 - QB ALA 57 far 0 99 0 - 7.6-8.0 HB3 SER 38 - QB ALA 57 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9543 from cnoeabs.peaks (1.27, 1.44, 18.21 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.83: HG2 LYS 58 + QB ALA 57 OK 83 100 100 83 3.1-3.3 6749/6745=53...(6) HB ILE 61 - QB ALA 57 far 0 100 0 - 6.2-6.4 HG2 ARG 66 - QB ALA 57 far 0 95 0 - 9.1-9.8 HD2 LYS 52 - QB ALA 57 far 0 77 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 9544 from cnoeabs.peaks (0.32, 1.44, 18.21 ppm; 5.47 A increased from 4.37 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QB ALA 57 OK 99 100 100 100 5.2-5.4 9540/6740=73...(7) HB2 LYS 58 + QB ALA 57 OK 84 84 100 100 5.2-5.3 3.0/9543=98, 3.7/6745=96...(4) QG2 ILE 61 - QB ALA 57 far 0 98 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 9546 from cnoeabs.peaks (0.10, 4.11, 53.53 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 61 + HA LYS 58 OK 100 100 100 100 4.0-4.1 1942/3.0=95, 8377/3.0=84...(24) Violated in 0 structures by 0.00 A. Peak 9547 from cnoeabs.peaks (0.09, 0.35, 29.76 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 61 + HB2 LYS 58 OK 96 96 100 100 1.9-1.9 1942=94, 8377/1.8=92...(25) Violated in 0 structures by 0.00 A. Peak 9548 from cnoeabs.peaks (0.08, 1.55, 29.76 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.93: QD1 ILE 61 + HB3 LYS 58 OK 93 93 100 100 2.2-2.3 1942/1.8=93, 8377=86...(26) QD1 ILE 61 - HB2 ARG 66 far 0 55 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 9549 from cnoeabs.peaks (0.09, 1.28, 23.86 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 61 + HG2 LYS 58 OK 97 97 100 100 3.8-3.8 1942/3.0=88, 9622/1.8=80...(23) Violated in 0 structures by 0.00 A. Peak 9550 from cnoeabs.peaks (0.09, 1.47, 23.86 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: QD1 ILE 61 + HG3 LYS 58 OK 99 99 100 100 2.9-3.1 9622=99, 1942/3.0=92...(27) QB ALA 22 - HG2 PRO 43 far 0 57 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9551 from cnoeabs.peaks (0.09, 1.36, 28.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 61 + HD3 LYS 58 OK 99 99 100 100 2.7-3.1 8375=86, 9396/1.8=73...(21) Violated in 0 structures by 0.00 A. Peak 9552 from cnoeabs.peaks (0.79, 1.36, 28.83 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 36 + HD3 LYS 58 OK 100 100 100 100 3.5-3.9 10874=100, 10872/1.8=89...(22) HB3 LEU 55 + HD3 LYS 58 OK 86 87 100 99 3.8-4.2 3.0/9565=59, 3.1/1817=34...(18) QG2 VAL 69 - HD3 LYS 58 far 0 97 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 9553 from cnoeabs.peaks (0.10, 3.00, 42.32 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 61 + HE3 LYS 58 OK 100 100 100 100 4.1-4.2 10768/3.0=76...(16) QB ALA 22 - HB3 PHE 41 far 6 64 10 - 4.3-4.9 QD1 LEU 15 - HB3 PHE 41 far 0 73 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 9554 from cnoeabs.peaks (0.78, 3.00, 42.32 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 36 + HE3 LYS 58 OK 99 99 100 100 3.1-3.9 2.1/8242=82, 2.1/1840=79...(15) HB3 LEU 55 - HE3 LYS 58 far 0 98 0 - 5.2-6.6 QD2 LEU 109 - HB3 PHE 41 far 0 56 0 - 7.0-23.8 QG2 VAL 69 - HE3 LYS 58 far 0 100 0 - 7.3-8.5 QG2 ILE 23 - HB3 PHE 41 far 0 65 0 - 7.6-8.2 QD1 ILE 23 - HB3 PHE 41 far 0 56 0 - 8.4-8.7 QD1 ILE 23 - HE3 LYS 58 far 0 81 0 - 9.8-11.3 Violated in 1 structures by 0.00 A. Peak 9555 from cnoeabs.peaks (0.99, 3.00, 42.32 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 37 + HE3 LYS 58 OK 93 99 95 99 3.0-3.8 9186=78, 9557/1.8=55...(6) QG1 VAL 25 - HE3 LYS 58 far 0 98 0 - 5.2-6.4 HB2 LEU 15 - HB3 PHE 41 far 0 51 0 - 9.2-10.3 Violated in 2 structures by 0.01 A. Peak 9556 from cnoeabs.peaks (1.14, 3.00, 42.32 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 36 + HE3 LYS 58 OK 100 100 100 100 2.4-3.0 8242=100, 2.1/1840=67...(18) HG LEU 51 - HE3 LYS 58 far 0 71 0 - 7.8-9.6 HB2 LEU 51 - HE3 LYS 58 far 0 57 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 9557 from cnoeabs.peaks (1.00, 2.86, 42.32 ppm; 4.35 A increased from 3.87 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 37 + HE2 LYS 58 OK 100 100 100 100 4.1-4.4 9555/1.8=90, 9187=87...(6) QG1 VAL 25 - HE2 LYS 58 far 0 91 0 - 6.3-7.3 Violated in 1 structures by 0.00 A. Peak 9558 from cnoeabs.peaks (0.79, 2.86, 42.32 ppm; 4.95 A increased from 3.96 A): 3 out of 5 assignments used, quality = 1.00: QD2 LEU 36 + HE2 LYS 58 OK 100 100 100 100 3.9-5.0 9554/1.8=94, 2.1/8243=93...(18) QG2 ILE 90 + HE3 LYS 88 OK 43 54 80 100 4.5-5.4 8931/3.0=95...(8) QG2 ILE 90 + HE2 LYS 88 OK 34 58 60 100 4.7-5.6 8931/3.0=95...(7) HB3 LEU 55 - HE2 LYS 58 far 0 87 0 - 5.9-6.9 QG2 VAL 69 - HE2 LYS 58 far 0 97 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9562 from cnoeabs.peaks (3.19, 4.11, 53.53 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.55: HB2 HIS 59 + HA LYS 58 OK 55 99 100 56 4.3-4.7 4.6/10752=55 HB3 HIS 59 - HA LYS 58 poor 14 99 25 56 4.7-5.7 4.6/10752=55 Violated in 0 structures by 0.00 A. Peak 9563 from cnoeabs.peaks (3.71, 1.28, 23.86 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 55 + HG2 LYS 58 OK 100 100 100 100 4.1-4.4 9565/3.0=69...(12) Violated in 0 structures by 0.00 A. Peak 9564 from cnoeabs.peaks (3.69, 1.47, 23.86 ppm; 5.18 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.96: HA LEU 55 + HG3 LYS 58 OK 96 96 100 100 4.9-5.1 9563/1.8=87, 9565/3.0=77...(11) Violated in 0 structures by 0.00 A. Peak 9565 from cnoeabs.peaks (3.71, 1.36, 28.83 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 55 + HD3 LYS 58 OK 100 100 100 100 2.0-2.1 9563/3.0=59...(12) HA GLU 63 - HD3 LYS 58 far 0 75 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9568 from cnoeabs.peaks (7.23, 4.11, 53.53 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.73: HD1 TRP 60 + HA LYS 58 OK 73 73 100 99 3.4-3.5 2.6/9585=71, ~9600=40...(11) QE PHE 10 - HA LYS 58 far 0 88 0 - 7.7-8.2 HH2 TRP 60 - HA LYS 58 far 0 75 0 - 8.5-8.5 HZ3 TRP 60 - HA LYS 58 far 0 100 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 9570 from cnoeabs.peaks (7.24, 1.55, 29.76 ppm; 5.75 A increased from 5.41 A): 2 out of 11 assignments used, quality = 0.99: QE PHE 10 + HB3 LYS 58 OK 98 99 100 100 5.3-5.7 9571/1807=89...(11) HZ3 TRP 80 + HB3 LYS 84 OK 24 38 100 62 4.5-5.8 10661/11173=35...(4) HD21 ASN 85 - HB3 LYS 84 poor 12 33 85 44 3.3-7.2 5.6/7465=42, 10650/3236=1 QE PHE 10 - HB2 ARG 66 far 0 61 0 - 6.6-7.3 HE22 GLN 86 - HB3 LYS 84 far 0 29 0 - 6.7-8.3 HH2 TRP 60 - HB3 LYS 58 far 0 93 0 - 6.8-6.9 HH2 TRP 42 - HB3 LYS 84 far 0 25 0 - 6.9-8.9 HH2 TRP 42 - HG13 ILE 77 far 0 33 0 - 7.2-7.6 HZ3 TRP 60 - HB3 LYS 58 far 0 93 0 - 7.4-7.5 HE3 TRP 48 - HG13 ILE 77 far 0 38 0 - 8.7-9.5 HZ3 TRP 80 - HG13 ILE 77 far 0 50 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 9571 from cnoeabs.peaks (7.24, 1.62, 28.83 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 10 + HD2 LYS 58 OK 97 99 100 98 3.7-4.4 8237/10872=65...(10) HH2 TRP 60 - HD2 LYS 58 far 0 93 0 - 5.0-5.3 HZ3 TRP 60 - HD2 LYS 58 far 0 93 0 - 6.5-6.7 QE PHE 10 - HG13 ILE 67 far 0 81 0 - 9.0-9.8 HE3 TRP 48 - HB2 GLN 50 far 0 66 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9572 from cnoeabs.peaks (7.46, 1.62, 28.83 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: HZ2 TRP 60 + HD2 LYS 58 OK 100 100 100 100 3.2-3.5 8239/10871=77, 9588=75...(16) H VAL 25 - HB2 GLN 50 far 0 94 0 - 8.7-9.3 H VAL 25 - HD2 LYS 58 far 0 98 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 9573 from cnoeabs.peaks (7.24, 1.36, 28.83 ppm; 5.37 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 10 + HD3 LYS 58 OK 98 99 100 100 4.7-5.4 9571/1.8=96...(10) HH2 TRP 60 - HD3 LYS 58 far 0 93 0 - 6.6-7.0 HZ3 TRP 60 - HD3 LYS 58 far 0 93 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 9574 from cnoeabs.peaks (7.46, 1.36, 28.83 ppm; 5.24 A increased from 4.66 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 60 + HD3 LYS 58 OK 100 100 100 100 4.9-5.3 9572/1.8=98...(17) H VAL 25 - HD3 LYS 58 far 0 99 0 - 9.8-10.0 Violated in 3 structures by 0.00 A. Peak 9575 from cnoeabs.peaks (7.48, 2.86, 42.32 ppm; 5.97 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.97: HZ2 TRP 60 + HE2 LYS 58 OK 97 97 100 100 4.1-5.7 9588/3.0=89, 9576/1.8=88...(11) HZ2 TRP 16 - HE3 LYS 88 far 0 57 0 - 8.4-9.7 H VAL 25 - HE2 LYS 58 far 0 82 0 - 9.1-9.9 HZ2 TRP 16 - HE2 LYS 88 far 0 61 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 9576 from cnoeabs.peaks (7.46, 3.00, 42.32 ppm; 5.50 A increased from 5.18 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 60 + HE3 LYS 58 OK 100 100 100 100 4.3-5.2 8239/8242=94...(13) H VAL 25 - HE3 LYS 58 far 0 96 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 9578 from cnoeabs.peaks (7.01, 7.19, 127.30 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.67: H ILE 61 + HD1 TRP 60 OK 67 67 100 99 4.0-4.1 6794=68, 4.6/6783=55...(10) H LYS 58 - HD1 TRP 60 far 0 100 0 - 5.8-5.9 H ALA 57 - HD1 TRP 60 far 0 79 0 - 8.3-8.5 QD PHE 10 - HD1 TRP 60 far 0 67 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9579 from cnoeabs.peaks (6.88, 7.19, 127.30 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.1-2.1 6783=100, 6790/6794=47...(9) Violated in 0 structures by 0.00 A. Peak 9587 from cnoeabs.peaks (1.15, 7.26, 125.17 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HH2 TRP 60 OK 100 100 100 100 2.8-3.2 8239/2.5=93, 2.1/9609=62...(16) QG2 THR 5 - HH2 TRP 60 far 0 92 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 9588 from cnoeabs.peaks (1.63, 7.46, 114.23 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: HD2 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 3.2-3.5 9572=100, 10871/8239=87...(16) HB2 LEU 55 - HZ2 TRP 60 far 0 91 0 - 9.2-9.6 HB ILE 28 - HZ2 TRP 60 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9603 from cnoeabs.peaks (0.09, 7.19, 127.30 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 61 + HD1 TRP 60 OK 98 98 100 100 3.4-3.5 9601/2.6=91...(14) Violated in 0 structures by 0.00 A. Peak 9604 from cnoeabs.peaks (1.47, 7.19, 127.30 ppm; 5.95 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + HD1 TRP 60 OK 100 100 100 100 3.6-3.7 9595/2.6=99, ~9597=78...(15) QB ALA 57 - HD1 TRP 60 far 0 73 0 - 6.5-6.7 HB2 LEU 36 - HD1 TRP 60 far 0 96 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9605 from cnoeabs.peaks (1.36, 7.46, 114.23 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 4.9-5.3 9574=100, 1.8/9572=99...(17) Violated in 0 structures by 0.00 A. Peak 9606 from cnoeabs.peaks (1.16, 7.46, 114.23 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 2.0-2.3 8239=99, 9598/2.8=55...(15) QG2 THR 5 - HZ2 TRP 60 far 0 91 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 9607 from cnoeabs.peaks (0.79, 7.46, 114.23 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 3.7-3.9 2.1/8239=99, 9146=93...(15) QG1 VAL 29 - HZ2 TRP 60 far 0 59 0 - 7.6-7.8 HB3 LEU 55 - HZ2 TRP 60 far 0 90 0 - 7.7-8.2 QG2 VAL 69 - HZ2 TRP 60 far 0 98 0 - 8.8-9.1 QG2 ILE 28 - HZ2 TRP 60 far 0 99 0 - 9.4-9.7 QD1 ILE 11 - HZ2 TRP 60 far 0 85 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 9608 from cnoeabs.peaks (0.08, 7.46, 114.23 ppm; 5.61 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HZ2 TRP 60 OK 95 95 100 100 2.9-2.9 8251/8239=97...(13) Violated in 0 structures by 0.00 A. Peak 9609 from cnoeabs.peaks (0.79, 7.26, 125.17 ppm; 6.00 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HH2 TRP 60 OK 100 100 100 100 3.8-4.0 2.1/9587=99, 9146/2.5=99...(15) QG1 VAL 29 - HH2 TRP 60 far 0 68 0 - 6.3-6.5 QG2 ILE 28 - HH2 TRP 60 far 0 100 0 - 7.5-7.9 HB3 LEU 55 - HH2 TRP 60 far 0 94 0 - 8.3-8.9 QG2 VAL 69 - HH2 TRP 60 far 0 99 0 - 8.4-8.8 QD1 ILE 11 - HH2 TRP 60 far 0 91 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9610 from cnoeabs.peaks (0.08, 7.26, 125.17 ppm; 5.78 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HH2 TRP 60 OK 95 95 100 100 3.5-3.5 8251/9587=89...(11) Violated in 0 structures by 0.00 A. Peak 9611 from cnoeabs.peaks (1.12, 7.22, 122.45 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.91: QD1 LEU 36 + HZ3 TRP 60 OK 71 71 100 100 4.8-5.2 ~9609=72, 8239/4.3=68...(9) QG2 THR 8 + HZ3 TRP 60 OK 68 71 100 96 2.0-2.4 10325/10833=61...(8) QG2 THR 5 - HZ3 TRP 60 far 0 94 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 9612 from cnoeabs.peaks (0.82, 4.51, 55.39 ppm; 5.45 A): 1 out of 6 assignments used, quality = 0.27: QG2 ILE 90 + HA GLN 89 OK 27 41 100 67 4.4-4.8 619/3.6=38, ~9486=26...(5) QG2 VAL 6 - HA TRP 60 lone 0 92 25 2 4.6-9.8 QG1 VAL 6 - HA TRP 60 far 0 85 0 - 5.8-8.0 HB2 LYS 84 - HA GLN 89 far 0 64 0 - 8.5-10.6 QD2 LEU 36 - HA TRP 60 far 0 81 0 - 8.6-8.8 QD2 LEU 17 - HA GLN 89 far 0 58 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 9616 from cnoeabs.peaks (0.79, 0.34, 15.66 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 55 + QG2 ILE 61 OK 90 92 100 98 2.2-2.6 1677=44, 10438/2.1=43...(20) QG2 VAL 69 - QG2 ILE 61 far 0 99 0 - 4.4-4.7 QD2 LEU 36 - QG2 ILE 61 far 0 100 0 - 4.7-4.8 QD1 ILE 67 - QG2 ILE 61 far 0 98 0 - 5.7-5.9 HG2 LYS 52 - QG2 ILE 61 far 0 100 0 - 8.0-9.3 QD1 ILE 23 - QG2 ILE 61 far 0 68 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 9617 from cnoeabs.peaks (0.79, 0.04, 25.69 ppm; 5.55 A): 5 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + HG12 ILE 61 OK 100 100 100 100 3.6-3.8 8249/2.1=100, ~8251=90...(9) QD2 LEU 36 + HG13 ILE 61 OK 100 100 100 100 3.6-3.7 8249/2.1=100, ~8251=90...(9) HB3 LEU 55 + HG12 ILE 61 OK 90 90 100 100 2.8-3.2 9616/3.2=92...(19) HB3 LEU 55 + HG13 ILE 61 OK 89 89 100 100 3.5-4.1 9616/3.2=92...(19) QG2 VAL 69 + HG13 ILE 61 OK 37 98 95 40 5.4-5.7 8450/11009=38, 10920/10766=1 QG2 VAL 69 - HG12 ILE 61 far 0 98 0 - 5.8-6.1 QD1 ILE 67 - HG13 ILE 61 far 0 99 0 - 8.7-9.1 QD1 ILE 67 - HG12 ILE 61 far 0 99 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 9619 from cnoeabs.peaks (1.57, 1.27, 37.07 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.91: HB3 LYS 58 + HB ILE 61 OK 91 91 100 100 2.6-2.7 8377/1941=76...(19) HB2 LEU 55 - HB ILE 61 far 0 77 0 - 5.4-5.8 HB2 ARG 66 - HB ILE 61 far 0 96 0 - 5.6-6.0 QB ALA 62 - HB ILE 61 far 0 100 0 - 5.7-5.7 HG LEU 36 - HB ILE 61 far 0 99 0 - 7.7-7.9 HG13 ILE 67 - HB ILE 61 far 0 87 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 9621 from cnoeabs.peaks (0.98, 0.10, 14.62 ppm; 5.89 A increased from 5.24 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 25 + QD1 ILE 61 OK 100 100 100 100 5.6-5.8 8247/8374=100...(5) QG2 THR 37 + QD1 ILE 61 OK 94 94 100 100 5.5-5.8 8260/8251=89...(5) QG2 THR 33 - QD1 ILE 61 far 0 61 0 - 9.2-9.4 HG13 ILE 28 - QD1 ILE 61 far 0 85 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 9622 from cnoeabs.peaks (1.47, 0.10, 14.62 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + QD1 ILE 61 OK 100 100 100 100 2.9-3.1 3.0/1942=86, 9550=76...(27) QB ALA 57 - QD1 ILE 61 far 0 81 0 - 5.6-5.7 HB2 LEU 36 - QD1 ILE 61 far 0 99 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 9623 from cnoeabs.peaks (2.80, 0.34, 15.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + QG2 ILE 61 OK 100 100 100 100 2.5-4.0 9716=99, 1.8/9719=91...(13) HB2 PHE 10 - QG2 ILE 61 far 0 94 0 - 6.3-6.9 HE3 LYS 52 - QG2 ILE 61 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 9624 from cnoeabs.peaks (3.45, 0.34, 15.66 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 66 + QG2 ILE 61 OK 100 100 100 100 3.7-3.9 8422=98, 3.0/8371=70...(10) HA LEU 51 - QG2 ILE 61 far 0 96 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 9625 from cnoeabs.peaks (3.68, 0.34, 15.66 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 63 + QG2 ILE 61 OK 99 100 100 99 3.8-3.9 6851/8418=71...(8) HA LEU 55 + QG2 ILE 61 OK 73 75 100 98 3.8-4.1 3.0/9616=80, 8380/3.3=50...(9) HB3 SER 9 - QG2 ILE 61 far 0 81 0 - 9.6-10.5 HB2 SER 9 - QG2 ILE 61 far 0 77 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9626 from cnoeabs.peaks (4.20, 0.34, 15.66 ppm; 5.37 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 62 + QG2 ILE 61 OK 96 96 100 100 3.6-3.7 2.1/8393=99, 3.0/6810=99...(15) HA HIS 59 + QG2 ILE 61 OK 78 99 100 78 5.1-5.2 9628/1915=78 HA ALA 57 - QG2 ILE 61 far 0 70 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 9627 from cnoeabs.peaks (4.54, 0.34, 15.66 ppm; 5.47 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 65 + QG2 ILE 61 OK 99 99 100 100 5.1-5.5 3.0/8373=96, 3.6/8418=90...(6) HA TRP 60 - QG2 ILE 61 far 0 79 0 - 5.8-5.8 HA ASN 68 - QG2 ILE 61 far 0 77 0 - 8.6-8.8 HA ILE 11 - QG2 ILE 61 far 0 75 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 9632 from cnoeabs.peaks (4.09, 0.10, 14.62 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.97: HA LYS 58 + QD1 ILE 61 OK 96 96 100 100 4.0-4.1 3.0/1942=98, 9546=96...(25) HB THR 8 + QD1 ILE 61 OK 20 99 40 52 5.0-5.3 8694/11041=33...(4) HA VAL 6 - QD1 ILE 61 far 0 100 0 - 7.7-11.3 HA ASP 53 - QD1 ILE 61 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 9633 from cnoeabs.peaks (4.20, 3.90, 61.22 ppm; 4.60 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 62 + HA ILE 61 OK 96 96 100 100 4.4-4.4 3.0/6808=95, 2.1/8368=87...(8) HA HIS 59 - HA ILE 61 far 0 99 0 - 6.2-6.3 HA ALA 57 - HA ILE 61 far 0 70 0 - 9.9-10.0 HB THR 5 - HA ILE 61 far 0 98 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 9634 from cnoeabs.peaks (7.30, 3.90, 61.22 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.99: HZ PHE 10 + HA ILE 61 OK 93 96 100 97 2.7-3.1 2.2/9635=61...(11) HE3 TRP 60 + HA ILE 61 OK 84 100 100 84 4.1-4.1 6795/2.9=40, 10891=31...(5) Violated in 0 structures by 0.00 A. Peak 9635 from cnoeabs.peaks (7.24, 3.90, 61.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.95: QE PHE 10 + HA ILE 61 OK 95 96 100 99 3.8-4.1 9644/6808=55...(12) HZ3 TRP 60 - HA ILE 61 far 0 96 0 - 4.9-4.9 HH2 TRP 60 - HA ILE 61 far 0 88 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 9637 from cnoeabs.peaks (7.25, 0.03, 25.69 ppm; 5.17 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 10 + HG13 ILE 61 OK 100 100 100 100 2.9-3.2 8383/3.2=74...(20) QE PHE 10 + HG12 ILE 61 OK 100 100 100 100 3.7-4.1 8383/3.2=74, 9635/3.8=67...(19) HH2 TRP 60 - HG13 ILE 61 far 0 98 0 - 5.4-5.4 HZ3 TRP 60 - HG13 ILE 61 far 0 84 0 - 5.5-5.6 HH2 TRP 60 - HG12 ILE 61 far 0 98 0 - 6.1-6.2 HZ3 TRP 60 - HG12 ILE 61 far 0 83 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 9639 from cnoeabs.peaks (7.32, 0.10, 14.62 ppm; 3.72 A): 2 out of 2 assignments used, quality = 0.99: HZ PHE 10 + QD1 ILE 61 OK 95 100 100 95 2.0-2.6 11038/3.3=43...(17) HE3 TRP 60 + QD1 ILE 61 OK 86 93 100 92 3.4-3.5 6795/6804=29...(10) Violated in 0 structures by 0.00 A. Peak 9640 from cnoeabs.peaks (7.47, 0.10, 14.62 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 60 + QD1 ILE 61 OK 100 100 100 100 2.9-2.9 8239/8251=84...(13) H VAL 25 - QD1 ILE 61 far 0 93 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 9646 from cnoeabs.peaks (7.83, 1.58, 18.56 ppm; 4.19 A increased from 3.94 A): 1 out of 1 assignment used, quality = 1.00: H ARG 66 + QB ALA 62 OK 100 100 100 100 3.9-4.2 6848/8412=88...(7) Violated in 0 structures by 0.00 A. Peak 9647 from cnoeabs.peaks (7.25, 1.58, 18.56 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 10 + QB ALA 62 OK 100 100 100 100 3.3-4.0 9644/6815=82...(7) HZ3 TRP 60 - QB ALA 62 far 0 84 0 - 6.2-6.4 HH2 TRP 60 - QB ALA 62 far 0 98 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 9649 from cnoeabs.peaks (3.66, 4.19, 51.92 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 63 + HA ALA 62 OK 99 99 100 100 4.3-4.3 3.0/6819=92, 9670=91...(13) Violated in 0 structures by 0.00 A. Peak 9651 from cnoeabs.peaks (4.53, 1.58, 18.56 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.95: HA ASP 65 + QB ALA 62 OK 95 95 100 100 4.0-4.2 3.0/8412=89, 3.0/8390=73...(12) HA TRP 60 - QB ALA 62 far 0 92 0 - 6.0-6.3 HA SER 4 - QB ALA 62 far 0 59 0 - 6.7-15.1 HA ASN 68 - QB ALA 62 far 0 91 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 9652 from cnoeabs.peaks (2.47, 1.58, 18.56 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.98: HB2 ASP 65 + QB ALA 62 OK 98 99 100 100 2.4-3.6 1.8/8390=84...(10) Violated in 0 structures by 0.00 A. Peak 9655 from cnoeabs.peaks (2.09, 1.58, 18.56 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.99: HB2 GLU 63 + QB ALA 62 OK 99 99 100 100 4.7-4.9 6822/6820=91...(8) Violated in 1 structures by 0.00 A. Peak 9657 from cnoeabs.peaks (1.94, 1.58, 18.56 ppm; 4.51 A increased from 4.25 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 63 + QB ALA 62 OK 100 100 100 100 4.1-4.4 9678=97, 6823/6820=83...(10) HB2 GLN 27 - QB ALA 62 far 0 71 0 - 8.3-8.6 HB3 GLN 27 - QB ALA 62 far 0 65 0 - 8.9-9.2 HB VAL 69 - QB ALA 62 far 0 77 0 - 9.0-9.4 HB3 LEU 70 - QB ALA 62 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 9658 from cnoeabs.peaks (0.34, 4.19, 51.92 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: QG2 ILE 61 + HA ALA 62 OK 100 100 100 100 3.6-3.7 6810/3.0=92, 8393/2.1=91...(15) HB2 LYS 58 - HA ALA 57 far 0 44 0 - 6.6-6.6 QG2 ILE 61 - HA ALA 57 far 0 48 0 - 7.0-7.3 QD2 LEU 55 - HA ALA 57 far 0 48 0 - 7.4-7.6 QD2 LEU 55 - HA ALA 62 far 0 100 0 - 7.9-8.4 HB2 LYS 58 - HA ALA 62 far 0 97 0 - 8.3-8.3 Violated in 0 structures by 0.00 A. Peak 9662 from cnoeabs.peaks (1.27, 3.67, 60.07 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.99: HG2 ARG 66 + HA GLU 63 OK 95 96 100 100 4.1-4.7 2.9/2042=75...(8) HG12 ILE 67 + HA GLU 63 OK 82 82 100 100 4.4-4.8 1.8/1963=97, 2.1/9750=71...(9) HB ILE 61 - HA GLU 63 far 0 100 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 9663 from cnoeabs.peaks (0.82, 3.67, 60.07 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.93: QD1 ILE 67 + HA GLU 63 OK 93 93 100 100 4.5-4.7 2.1/1963=97, 9750=93...(10) QG1 VAL 6 - HA GLU 63 far 0 88 0 - 7.9-13.2 QG2 VAL 6 - HA GLU 63 far 0 94 0 - 8.6-14.4 QD2 LEU 36 - HA GLU 63 far 0 77 0 - 9.3-9.5 HG2 LYS 52 - HA GLU 63 far 0 82 0 - 9.9-12.3 QD1 LEU 51 - HA GLU 63 far 0 63 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9665 from cnoeabs.peaks (8.54, 2.17, 35.50 ppm; 4.68 A increased from 4.40 A): 2 out of 3 assignments used, quality = 1.00: H ILE 67 + HG2 GLU 63 OK 100 100 100 100 4.3-4.7 6881/8399=74...(11) H ILE 67 + HG3 GLU 63 OK 24 100 25 95 4.5-5.3 10457/4.1=54...(7) H GLU 56 - HG3 GLU 63 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 9666 from cnoeabs.peaks (7.82, 2.17, 35.50 ppm; 5.64 A increased from 5.01 A): 2 out of 4 assignments used, quality = 1.00: H ARG 66 + HG2 GLU 63 OK 99 99 100 100 5.3-5.6 6851/4.1=82...(8) H ARG 66 + HG3 GLU 63 OK 66 99 70 95 5.4-5.9 6851/4.1=82...(5) HD22 ASN 71 - HG2 GLU 63 far 0 71 0 - 8.1-8.7 HD22 ASN 71 - HG3 GLU 63 far 0 71 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 9668 from cnoeabs.peaks (6.91, 3.67, 60.07 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.84: H ASP 65 + HA GLU 63 OK 84 84 100 100 4.0-4.0 6841=77, 6837/3.6=70...(10) H TRP 60 - HA GLU 63 far 0 81 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 9669 from cnoeabs.peaks (3.97, 3.67, 60.07 ppm; 5.07 A increased from 4.51 A): 1 out of 1 assignment used, quality = 0.94: HA ALA 64 + HA GLU 63 OK 94 94 100 100 4.8-4.8 6835/3.6=87, 9686/3.0=75...(18) Violated in 0 structures by 0.00 A. Peak 9670 from cnoeabs.peaks (4.18, 3.67, 60.07 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 62 + HA GLU 63 OK 100 100 100 100 4.3-4.3 9649=98, 6819/3.0=93...(13) HA HIS 59 - HA GLU 63 far 0 82 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 9672 from cnoeabs.peaks (4.18, 2.10, 29.37 ppm; 4.75 A increased from 4.47 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 62 + HB2 GLU 63 OK 100 100 100 100 4.5-4.7 8573=98, 6819/6822=91...(8) HA HIS 59 - HB2 GLU 63 far 0 82 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 9673 from cnoeabs.peaks (4.19, 1.94, 29.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 62 - HB3 GLU 63 far 0 100 0 - 4.7-4.9 HA GLN 72 - HB3 GLU 101 far 0 98 0 - 5.2-5.7 HA ALA 57 - HB2 GLU 54 far 0 83 0 - 7.5-8.1 HA ALA 47 - HB2 GLU 54 far 0 54 0 - 9.1-10.1 Violated in 20 structures by 0.65 A. Peak 9674 from cnoeabs.peaks (3.97, 2.17, 35.50 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.94: HA ALA 64 + HG2 GLU 63 OK 94 94 100 100 3.2-3.5 9685=76, 3.0/6833=75...(18) HA ALA 64 - HG3 GLU 63 far 0 94 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 9676 from cnoeabs.peaks (1.58, 2.10, 29.37 ppm; 5.06 A increased from 4.26 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 62 + HB2 GLU 63 OK 99 99 100 100 4.7-4.9 9655=99, 6820/6822=93...(8) HG13 ILE 67 + HB2 GLU 63 OK 78 97 80 100 4.9-5.2 1963/3.0=89, ~9756=61...(13) HB3 LEU 83 + HG12 ILE 90 OK 26 42 70 88 4.3-6.1 ~10570=45, ~10569=43...(5) HB2 ARG 66 - HB2 GLU 63 far 0 100 0 - 7.6-7.9 HB2 LEU 55 - HB2 GLU 63 far 0 92 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 9677 from cnoeabs.peaks (1.36, 2.10, 29.37 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.59: HG LEU 83 + HG12 ILE 90 OK 41 56 85 85 4.1-5.3 ~10570=52, ~10569=48...(5) HB2 LYS 88 + HG12 ILE 90 OK 31 40 100 78 2.6-4.5 ~9036=36, ~10076=34...(6) QB ALA 64 - HB2 GLU 63 far 0 98 0 - 5.1-5.2 QB ALA 3 - HB2 GLU 63 far 0 88 0 - 6.9-21.4 HD3 LYS 84 - HG12 ILE 90 far 0 58 0 - 8.7-12.0 HG3 LYS 84 - HG12 ILE 90 far 0 55 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 9678 from cnoeabs.peaks (1.58, 1.94, 29.37 ppm; 4.55 A increased from 4.04 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 62 + HB3 GLU 63 OK 99 99 100 100 4.1-4.4 9657=99, 6820/6823=84...(10) HG LEU 36 - HB2 GLU 54 poor 18 88 20 - 4.6-5.0 HB3 LEU 83 - HG13 ILE 90 far 8 77 10 - 4.4-7.1 HG13 ILE 67 - HB3 GLU 63 far 0 97 0 - 4.9-5.1 HB2 LEU 55 - HB2 GLU 54 far 0 86 0 - 5.0-5.5 HD2 LYS 58 - HB2 GLU 54 far 0 58 0 - 5.5-6.1 HB3 LYS 58 - HB2 GLU 54 far 0 69 0 - 6.4-7.0 HB2 ARG 66 - HB2 GLU 54 far 0 96 0 - 7.4-8.4 HB2 ARG 66 - HB3 GLU 63 far 0 100 0 - 8.1-8.3 HB3 LEU 83 - HB2 GLU 94 far 0 40 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 9679 from cnoeabs.peaks (1.37, 1.94, 29.37 ppm; 4.30 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 64 + HB3 GLU 63 OK 100 100 100 100 3.7-3.8 9683=100, 6836/6832=92...(16) HB2 LYS 88 - HG13 ILE 90 poor 18 89 20 - 3.8-5.1 HD3 LYS 58 - HB2 GLU 54 far 0 93 0 - 4.5-5.1 HG LEU 83 - HG13 ILE 90 far 0 84 0 - 4.6-6.3 QB ALA 3 - HB3 GLU 63 far 0 98 0 - 6.1-21.0 HB2 LYS 88 - HB2 GLU 94 far 0 48 0 - 6.4-7.6 HB3 LYS 52 - HB2 GLU 54 far 0 83 0 - 7.5-8.5 HG LEU 83 - HB2 GLU 94 far 0 45 0 - 8.2-9.4 HD3 LYS 84 - HG13 ILE 90 far 0 97 0 - 8.3-12.9 HG3 LYS 84 - HG13 ILE 90 far 0 97 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 9680 from cnoeabs.peaks (0.82, 1.94, 29.37 ppm; 3.62 A): 3 out of 20 assignments used, quality = 0.91: QG2 VAL 102 + HB3 GLU 101 OK 73 90 100 81 2.9-3.2 2889/2856=42...(6) QG2 ILE 90 + HG13 ILE 90 OK 58 58 100 100 2.7-3.2 3.2=100 QD1 LEU 51 + HB2 GLU 54 OK 21 54 40 95 2.9-4.3 8257/9192=55...(8) QG2 ILE 90 - HB2 GLU 94 poor 17 29 60 - 3.2-4.1 QD2 LEU 36 - HB2 GLU 54 far 0 74 0 - 4.8-5.3 QG2 VAL 25 - HB2 GLU 54 far 0 73 0 - 5.0-6.5 QD1 ILE 67 - HB3 GLU 63 far 0 95 0 - 5.7-5.9 QG2 ILE 11 - HB3 GLU 101 far 0 71 0 - 6.0-6.8 QG2 VAL 69 - HB2 GLU 54 far 0 54 0 - 6.5-7.6 QD1 LEU 12 - HB3 GLU 101 far 0 80 0 - 7.1-7.4 QD1 LEU 12 - HB2 GLU 54 far 0 74 0 - 7.6-8.9 QG1 VAL 6 - HB3 GLU 63 far 0 85 0 - 7.7-13.4 HG2 LYS 52 - HB2 GLU 54 far 0 79 0 - 7.9-8.4 QG2 VAL 69 - HB3 GLU 63 far 0 59 0 - 8.5-8.7 QG2 VAL 69 - HB3 GLU 101 far 0 59 0 - 8.8-9.2 QG2 VAL 6 - HB3 GLU 63 far 0 92 0 - 8.9-14.6 QG2 VAL 25 - HB3 GLU 101 far 0 78 0 - 9.0-9.5 QG2 ILE 23 - HB3 GLU 101 far 0 96 0 - 9.8-10.2 HB2 LYS 84 - HG13 ILE 90 far 0 87 0 - 9.8-12.9 QG2 ILE 23 - HB2 GLU 54 far 0 91 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9683 from cnoeabs.peaks (1.94, 1.38, 18.12 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 63 + QB ALA 64 OK 100 100 100 100 3.7-3.8 9679=97, 6832/6836=92...(16) HB3 LEU 70 - QB ALA 64 far 0 100 0 - 7.9-8.2 HB VAL 69 - QB ALA 64 far 0 77 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 9684 from cnoeabs.peaks (2.18, 1.38, 18.12 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + QB ALA 64 OK 100 100 100 100 3.8-4.2 8400=100, 6833/6836=89...(16) HG3 GLU 63 - QB ALA 64 far 0 100 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 9685 from cnoeabs.peaks (2.17, 3.99, 55.13 ppm; 3.88 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 63 + HA ALA 64 OK 100 100 100 100 3.2-3.5 9674=85, 6834/6835=73...(18) HG3 GLN 96 + HA ALA 93 OK 22 30 80 92 3.0-4.4 3.0/2650=44, 3.0/2640=36...(8) HG3 GLU 63 - HA ALA 64 far 0 100 0 - 4.5-5.1 HG2 GLU 94 - HA ALA 93 far 0 44 0 - 5.3-6.1 HB3 GLU 94 - HA ALA 93 far 0 47 0 - 5.7-6.0 HG12 ILE 90 - HA ALA 93 far 0 33 0 - 9.2-10.1 HB VAL 102 - HA ALA 93 far 0 41 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 9686 from cnoeabs.peaks (1.95, 3.99, 55.13 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLU 63 + HA ALA 64 OK 99 99 100 100 4.2-4.3 6832/6835=86...(13) HB2 GLU 94 - HA ALA 93 far 0 37 0 - 6.6-6.6 HB ILE 90 - HA ALA 93 far 0 30 0 - 7.2-8.0 HB3 LEU 70 - HA ALA 64 far 0 100 0 - 7.4-7.7 HG13 ILE 90 - HA ALA 93 far 0 53 0 - 7.8-9.5 HB VAL 69 - HA ALA 64 far 0 93 0 - 9.6-9.8 Violated in 3 structures by 0.00 A. Peak 9687 from cnoeabs.peaks (1.24, 3.99, 55.13 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.98: HG12 ILE 67 + HA ALA 64 OK 98 98 100 100 3.5-3.7 8438=87, 3.0/1998=75...(14) Violated in 0 structures by 0.00 A. Peak 9691 from cnoeabs.peaks (2.65, 1.38, 18.12 ppm; 4.83 A increased from 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 65 + QB ALA 64 OK 100 100 100 100 4.5-4.8 6847/6844=93...(7) HB3 PHE 10 - QB ALA 64 far 0 100 0 - 8.7-9.1 HG3 GLN 72 - QB ALA 64 far 0 93 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 9693 from cnoeabs.peaks (8.54, 1.38, 18.12 ppm; 4.92 A increased from 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ILE 67 + QB ALA 64 OK 100 100 100 100 4.6-4.7 1997/2.1=95...(9) Violated in 0 structures by 0.00 A. Peak 9694 from cnoeabs.peaks (7.83, 1.38, 18.12 ppm; 5.12 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: H ARG 66 + QB ALA 64 OK 100 100 100 100 4.9-4.9 9725=99, 6848/6844=99...(12) Violated in 0 structures by 0.00 A. Peak 9695 from cnoeabs.peaks (7.60, 1.38, 18.12 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: H ASN 68 + QB ALA 64 OK 100 100 100 100 4.2-4.4 9760=97, 6889/2.1=92...(8) Violated in 0 structures by 0.00 A. Peak 9696 from cnoeabs.peaks (7.59, 3.99, 55.13 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: H ASN 68 + HA ALA 64 OK 100 100 100 100 3.6-3.7 6889=94, 6895/1998=75...(8) Violated in 0 structures by 0.00 A. Peak 9705 from cnoeabs.peaks (0.43, 1.59, 29.68 ppm; 4.52 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 55 + HB2 ARG 66 OK 100 100 100 100 2.0-2.5 9495/3.0=80...(25) QD1 LEU 70 + HB2 ARG 66 OK 97 98 100 99 2.8-3.4 8470/2.9=77, 9712/2.9=69...(12) HB2 LYS 52 - HB2 ARG 66 far 0 61 0 - 5.1-7.1 QD1 LEU 55 - HB3 LYS 58 far 0 64 0 - 5.7-6.0 QD1 LEU 70 - HB3 LYS 58 far 0 60 0 - 8.5-8.9 QD1 LEU 70 - HG13 ILE 77 far 0 73 0 - 9.3-9.8 HB2 LYS 52 - HB3 LYS 58 far 0 32 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 9706 from cnoeabs.peaks (0.33, 1.59, 29.68 ppm; 3.76 A): 3 out of 8 assignments used, quality = 1.00: QG2 ILE 61 + HB2 ARG 66 OK 99 99 100 100 3.0-3.4 8371=96, 8370/1.8=64...(12) HB2 LYS 58 + HB3 LYS 58 OK 52 52 100 100 1.8-1.8 1.8=100 QG2 ILE 61 + HB3 LYS 58 OK 43 62 70 99 3.8-3.9 3.3/8377=56, 2.1/9619=54...(20) QD2 LEU 55 - HB3 LYS 58 far 0 64 0 - 4.0-4.4 QD2 LEU 55 - HB2 ARG 66 far 0 100 0 - 4.1-4.5 QG2 VAL 76 - HG13 ILE 77 far 0 46 0 - 4.5-4.6 QG1 VAL 21 - HG13 ILE 77 far 0 67 0 - 4.6-4.9 HB2 LYS 58 - HB2 ARG 66 far 0 90 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 9708 from cnoeabs.peaks (0.43, 1.71, 29.68 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 55 + HB3 ARG 66 OK 100 100 100 100 2.7-3.2 9495/3.0=78...(22) QD1 LEU 70 + HB3 ARG 66 OK 59 100 60 99 4.3-4.7 9710/2.9=78, 9712/2.9=67...(9) Violated in 0 structures by 0.00 A. Peak 9709 from cnoeabs.peaks (0.33, 1.71, 29.68 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 61 + HB3 ARG 66 OK 99 99 100 100 2.0-2.3 8370=99, 8371/1.8=95...(14) QD2 LEU 55 + HB3 ARG 66 OK 25 100 25 100 4.3-4.8 9496/3.0=61, ~9495=45...(24) HB2 LYS 58 - HB3 ARG 66 far 0 88 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 9710 from cnoeabs.peaks (0.42, 1.29, 28.16 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HG2 ARG 66 OK 99 100 100 99 2.4-2.8 8470=89, 8429/11166=55...(10) QD1 LEU 55 - HG2 ARG 66 far 0 99 0 - 3.8-4.4 Violated in 0 structures by 0.00 A. Peak 9711 from cnoeabs.peaks (0.33, 1.29, 28.16 ppm; 4.71 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.99: QG2 ILE 61 + HG2 ARG 66 OK 99 99 100 100 4.3-4.7 9713/1.8=93, 8371/2.9=87...(11) QD2 LEU 55 - HG2 ARG 66 far 0 100 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 9712 from cnoeabs.peaks (0.43, 1.13, 28.16 ppm; 4.25 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HG3 ARG 66 OK 99 100 100 100 3.9-4.3 9710/1.8=91...(9) QD1 LEU 55 - HG3 ARG 66 far 0 100 0 - 4.4-4.8 Violated in 3 structures by 0.00 A. Peak 9713 from cnoeabs.peaks (0.33, 1.13, 28.16 ppm; 3.98 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.84: QG2 ILE 61 + HG3 ARG 66 OK 84 99 85 100 3.6-4.2 8369=97, 8371/2.9=70...(10) QG2 VAL 76 - HD3 LYS 98 far 0 30 0 - 5.0-6.7 QD2 LEU 55 - HG3 ARG 66 far 0 100 0 - 6.3-6.8 HB2 LYS 58 - HG3 ARG 66 far 0 90 0 - 9.7-10.3 Violated in 3 structures by 0.02 A. Peak 9714 from cnoeabs.peaks (0.76, 2.79, 42.68 ppm; 4.90 A increased from 4.36 A): 2 out of 5 assignments used, quality = 0.94: HB3 LEU 55 + HD2 ARG 66 OK 85 100 85 100 3.5-5.1 11010/1.8=42...(23) QD1 ILE 67 + HD2 ARG 66 OK 63 63 100 100 3.2-4.8 11165/2.8=80...(13) QG2 VAL 69 - HD2 ARG 66 far 0 96 0 - 5.6-6.2 QD2 LEU 36 - HD2 ARG 66 far 0 84 0 - 7.5-8.8 HG2 LYS 52 - HD2 ARG 66 far 0 79 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 9715 from cnoeabs.peaks (0.42, 2.79, 42.68 ppm; 5.17 A increased from 4.14 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HD2 ARG 66 OK 100 100 100 100 4.0-5.1 9710/2.8=94, 9712/2.8=84...(11) QD1 LEU 55 + HD2 ARG 66 OK 98 99 100 100 3.9-5.2 9495/5.3=60, 9708/3.4=47...(21) Violated in 0 structures by 0.00 A. Peak 9716 from cnoeabs.peaks (0.33, 2.79, 42.68 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.99: QG2 ILE 61 + HD2 ARG 66 OK 99 99 100 100 2.5-4.0 9719/1.8=82, 8371/3.4=80...(13) QD2 LEU 55 - HD2 ARG 66 far 0 100 0 - 5.3-6.7 HB2 LYS 58 - HD2 ARG 66 far 0 90 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 9717 from cnoeabs.peaks (0.78, 2.90, 42.68 ppm; 4.70 A increased from 4.43 A): 2 out of 5 assignments used, quality = 0.99: QD1 ILE 67 + HD3 ARG 66 OK 94 94 100 100 3.2-4.7 11166/2.8=87...(12) HB3 LEU 55 + HD3 ARG 66 OK 77 97 80 100 3.4-5.1 9616/9719=57...(24) QG2 VAL 69 - HD3 ARG 66 far 0 100 0 - 5.4-6.1 HG2 LYS 52 - HD3 ARG 66 far 0 99 0 - 6.1-8.0 QD2 LEU 36 - HD3 ARG 66 far 0 100 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 9718 from cnoeabs.peaks (0.43, 2.90, 42.68 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + HD3 ARG 66 OK 98 99 100 99 3.2-4.1 9710/2.8=71, 9712/2.8=61...(11) QD1 LEU 55 + HD3 ARG 66 OK 54 100 55 98 3.8-4.9 9495/5.3=39, 9708/3.4=33...(21) Violated in 0 structures by 0.00 A. Peak 9719 from cnoeabs.peaks (0.33, 2.90, 42.68 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HD3 ARG 66 OK 100 100 100 100 2.9-4.6 8371/3.4=78, 9713/2.8=76...(11) QD2 LEU 55 - HD3 ARG 66 far 0 100 0 - 5.2-6.7 HB2 LYS 58 - HD3 ARG 66 far 0 94 0 - 8.1-10.1 Violated in 2 structures by 0.00 A. Peak 9720 from cnoeabs.peaks (1.91, 2.90, 42.68 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 56 + HD3 ARG 66 OK 99 99 100 100 3.1-4.7 1.8/9522=90, 9524=86...(8) HB2 GLU 56 - HD3 ARG 66 far 0 100 0 - 5.0-6.0 HB3 GLU 63 - HD3 ARG 66 far 0 65 0 - 7.2-7.7 Violated in 2 structures by 0.00 A. Peak 9721 from cnoeabs.peaks (2.37, 2.90, 42.68 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLU 56 + HD3 ARG 66 OK 98 98 100 100 2.4-4.3 9522=98, 9521/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 9723 from cnoeabs.peaks (2.36, 2.79, 42.68 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.87: HG2 GLU 56 + HD2 ARG 66 OK 87 87 100 100 3.0-4.7 9521=87, 9522/1.8=84...(9) Violated in 0 structures by 0.00 A. Peak 9724 from cnoeabs.peaks (1.90, 2.79, 42.68 ppm; 5.93 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.95: HG3 GLU 56 + HD2 ARG 66 OK 95 100 95 100 3.1-6.1 1.8/9521=100...(8) HB2 GLU 56 - HD2 ARG 66 far 15 97 15 - 5.4-6.9 Violated in 2 structures by 0.01 A. Peak 9726 from cnoeabs.peaks (3.55, 2.79, 42.68 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 56 + HD2 ARG 66 OK 100 100 100 100 3.5-4.5 9525=100, 9526/1.8=93...(8) HA ILE 67 - HD2 ARG 66 far 0 99 0 - 5.1-6.1 Violated in 0 structures by 0.00 A. Peak 9727 from cnoeabs.peaks (3.56, 2.90, 42.68 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 56 + HD3 ARG 66 OK 99 99 100 100 3.4-4.6 9526=96, 9525/1.8=92...(9) HA ILE 67 - HD3 ARG 66 far 15 99 15 - 4.9-5.8 Violated in 0 structures by 0.00 A. Peak 9729 from cnoeabs.peaks (6.88, 1.59, 29.68 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.64: H TRP 60 + HB3 LYS 58 OK 64 64 100 100 4.2-4.3 8413/1.8=99...(6) H ASP 65 - HB2 ARG 66 far 0 100 0 - 6.2-6.3 HZ PHE 104 - HG13 ILE 77 far 0 59 0 - 7.2-8.5 H ASP 65 - HB3 LYS 58 far 0 64 0 - 9.8-10.1 H TRP 60 - HB2 ARG 66 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 9731 from cnoeabs.peaks (7.83, 1.81, 37.34 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: H ARG 66 + HB ILE 67 OK 100 100 100 100 4.7-4.7 6865/6881=95...(10) HD22 ASN 71 + HB ILE 67 OK 63 63 100 100 4.7-5.1 ~8437=86, ~8472=86...(8) Violated in 0 structures by 0.00 A. Peak 9732 from cnoeabs.peaks (8.18, 0.90, 17.00 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: H LEU 70 + QG2 ILE 67 OK 100 100 100 100 4.7-4.9 6938/2109=85...(7) Violated in 0 structures by 0.00 A. Peak 9734 from cnoeabs.peaks (7.82, 0.80, 12.36 ppm; 5.19 A increased from 4.37 A): 1 out of 3 assignments used, quality = 0.98: H ARG 66 + QD1 ILE 67 OK 98 98 100 100 5.1-5.2 6865/2132=85...(12) HD22 ASN 71 - QD1 ILE 67 far 4 77 5 - 5.3-5.7 HE22 GLN 49 - QD1 ILE 67 far 0 98 0 - 9.3-10.0 Violated in 1 structures by 0.00 A. Peak 9735 from cnoeabs.peaks (6.80, 0.80, 12.36 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: HD21 ASN 71 + QD1 ILE 67 OK 100 100 100 100 4.5-4.8 8437/2135=98, ~8440=61...(7) Violated in 0 structures by 0.00 A. Peak 9737 from cnoeabs.peaks (7.81, 1.60, 28.69 ppm; 4.48 A): 1 out of 7 assignments used, quality = 0.85: H ARG 66 + HG13 ILE 67 OK 85 85 100 100 4.1-4.1 6865/6884=71...(12) HD22 ASN 71 - HG13 ILE 67 far 0 95 0 - 6.7-7.2 H THR 37 - HD2 LYS 58 far 0 80 0 - 7.4-7.7 HE22 GLN 49 - HB2 GLN 50 far 0 62 0 - 8.6-8.8 H ARG 66 - HD2 LYS 58 far 0 66 0 - 8.9-9.2 H GLN 72 - HG13 ILE 67 far 0 59 0 - 9.4-9.6 H THR 37 - HB2 GLN 50 far 0 78 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 9741 from cnoeabs.peaks (8.94, 3.56, 64.10 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H ASN 71 + HA ILE 67 OK 100 100 100 100 4.2-4.3 6955=100, 6959/2096=70...(7) Violated in 0 structures by 0.00 A. Peak 9742 from cnoeabs.peaks (8.94, 0.90, 17.00 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H ASN 71 + QG2 ILE 67 OK 100 100 100 100 4.1-4.2 9851=88, 6955/2109=60...(9) Violated in 0 structures by 0.00 A. Peak 9744 from cnoeabs.peaks (3.00, 1.81, 37.34 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASN 68 + HB ILE 67 OK 99 99 100 100 4.5-4.6 3.8/6895=76, 8434/2.1=73...(7) HB3 ASN 68 - HB ILE 67 poor 20 99 20 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 9745 from cnoeabs.peaks (2.17, 1.81, 37.34 ppm; 4.75 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + HB ILE 67 OK 100 100 100 100 3.6-4.0 8399=99, 9747/2.1=81...(15) HG3 GLU 63 + HB ILE 67 OK 40 100 40 100 4.4-5.3 1.8/8399=92, ~9747=59...(13) Violated in 0 structures by 0.00 A. Peak 9746 from cnoeabs.peaks (3.12, 0.90, 17.00 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASN 71 + QG2 ILE 67 OK 98 99 100 100 3.9-4.3 9856=85, 3.5/8437=80...(9) HA LYS 52 - QG2 ILE 67 far 0 77 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 9747 from cnoeabs.peaks (2.17, 0.90, 17.00 ppm; 4.49 A increased from 4.23 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + QG2 ILE 67 OK 100 100 100 100 4.2-4.5 8394=90, 8399/2.1=82...(14) HG3 GLU 63 - QG2 ILE 67 far 0 100 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 9748 from cnoeabs.peaks (2.17, 1.25, 28.69 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 63 + HG12 ILE 67 OK 99 100 100 99 2.4-2.8 8397=49, 8399/3.0=49...(14) HG3 GLU 63 + HG12 ILE 67 OK 99 100 100 99 2.7-3.6 8397=49, 8398/1.8=38...(15) Violated in 0 structures by 0.00 A. Peak 9749 from cnoeabs.peaks (2.17, 1.60, 28.69 ppm; 3.48 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 63 + HG13 ILE 67 OK 99 100 100 99 2.8-3.4 8398=53, 8399/3.0=44...(14) HG3 GLU 63 + HG13 ILE 67 OK 94 100 95 99 2.7-3.6 8398=47, 1960/1963=40...(15) HB3 GLU 54 - HB2 GLN 50 far 0 59 0 - 4.7-5.5 HB3 GLU 54 - HD2 LYS 58 far 0 61 0 - 6.9-7.8 HG3 GLN 27 - HD2 LYS 58 far 0 79 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 9750 from cnoeabs.peaks (3.67, 0.80, 12.36 ppm; 4.91 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 63 + QD1 ILE 67 OK 100 100 100 100 4.5-4.7 1963/2.1=96, 9663=90...(11) Violated in 0 structures by 0.00 A. Peak 9753 from cnoeabs.peaks (0.43, 0.90, 17.00 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 70 + QG2 ILE 67 OK 99 99 100 100 4.0-4.4 8429/2114=82...(14) QD1 LEU 55 - QG2 ILE 67 far 0 100 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 9754 from cnoeabs.peaks (0.42, 1.25, 28.69 ppm; 5.54 A increased from 4.43 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HG12 ILE 67 OK 100 100 100 100 5.2-5.5 8429/2.1=100...(8) QD1 LEU 55 - HG12 ILE 67 far 0 96 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 9755 from cnoeabs.peaks (0.41, 1.60, 28.69 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 70 + HG13 ILE 67 OK 97 97 100 100 4.2-4.5 8429/2.1=95...(11) QD1 LEU 55 - HD2 LYS 58 far 0 69 0 - 5.5-6.0 QD1 LEU 55 - HG13 ILE 67 far 0 88 0 - 5.9-6.4 QD1 LEU 55 - HB2 GLN 50 far 0 66 0 - 8.2-8.6 QD1 LEU 70 - HB2 GLN 50 far 0 76 0 - 8.6-9.0 QD1 LEU 70 - HD2 LYS 58 far 0 78 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9756 from cnoeabs.peaks (1.93, 1.25, 28.69 ppm; 5.12 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.99: HB3 GLU 63 + HG12 ILE 67 OK 99 99 100 100 4.9-5.2 ~1963=66, 9686/9687=56...(15) HB3 LEU 70 - HG12 ILE 67 far 0 96 0 - 6.2-6.4 HG3 GLU 56 - HG12 ILE 67 far 0 68 0 - 8.7-10.2 Violated in 2 structures by 0.01 A. Peak 9757 from cnoeabs.peaks (1.37, 1.81, 37.34 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 64 + HB ILE 67 OK 100 100 100 100 3.8-4.0 8406=94, 2.1/1998=89...(14) HB3 LYS 52 - HB ILE 67 far 0 87 0 - 9.3-11.9 QB ALA 3 - HB ILE 67 far 0 97 0 - 9.7-24.0 Violated in 0 structures by 0.00 A. Peak 9758 from cnoeabs.peaks (1.42, 3.56, 64.10 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 70 + HA ILE 67 OK 100 100 100 100 4.1-4.5 2.1/8426=95, 2.9/2098=81...(8) HB3 LYS 52 - HA ILE 67 far 0 81 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 9763 from cnoeabs.peaks (0.90, 4.51, 56.73 ppm; 3.64 A increased from 3.42 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 67 + HA ASN 68 OK 100 100 100 100 3.3-3.6 8436=84, 2115/3.0=58...(18) QG1 VAL 69 - HA ASP 65 far 2 39 5 - 3.7-4.1 QG1 VAL 69 - HA ASN 68 far 0 100 0 - 5.0-5.2 QG2 ILE 67 - HA ASP 65 far 0 40 0 - 6.4-6.4 Violated in 0 structures by 0.00 A. Peak 9764 from cnoeabs.peaks (0.80, 4.51, 56.73 ppm; 4.43 A): 1 out of 10 assignments used, quality = 0.29: QG2 VAL 69 + HA ASP 65 OK 29 30 100 95 4.2-4.4 9703/3.6=53...(9) QG2 VAL 69 - HA ASN 68 far 0 87 0 - 4.8-4.9 QD1 ILE 67 - HA ASN 68 far 0 100 0 - 5.7-5.8 QG2 VAL 6 - HA ASP 65 far 0 21 0 - 6.9-12.1 QD1 ILE 67 - HA ASP 65 far 0 40 0 - 7.1-7.2 QD2 LEU 36 - HA ASP 65 far 0 37 0 - 7.2-7.6 HB3 LEU 55 - HA ASP 65 far 0 22 0 - 7.5-8.0 QG2 VAL 102 - HA ASN 68 far 0 65 0 - 8.2-8.5 HG2 LYS 52 - HA ASN 68 far 0 99 0 - 9.9-12.9 QG2 ILE 28 - HA ASP 65 far 0 32 0 - 10.0-10.5 Violated in 3 structures by 0.00 A. Peak 9768 from cnoeabs.peaks (1.81, 3.00, 38.47 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: HB ILE 67 + HB2 ASN 68 OK 100 100 100 100 4.5-4.6 9744=99, 6895/3.8=78...(6) HB ILE 67 + HB3 ASN 68 OK 100 100 100 100 4.7-4.8 6895/6902=95...(6) Violated in 0 structures by 0.00 A. Peak 9776 from cnoeabs.peaks (3.86, 3.00, 38.47 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 69 + HB3 ASN 68 OK 100 100 100 100 4.5-4.5 3.0/6927=93...(6) HA VAL 69 - HB2 ASN 68 far 0 100 0 - 5.5-5.6 HA ILE 61 - HB3 ASN 68 far 0 68 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9779 from cnoeabs.peaks (6.92, 3.00, 38.47 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.46: H ASP 65 + HB3 ASN 68 OK 46 65 100 70 5.0-5.0 3.0/2010=48, 6849/8442=42 H ASP 65 - HB2 ASN 68 far 0 65 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 9783 from cnoeabs.peaks (7.81, 3.00, 38.47 ppm; 4.71 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.85: HD22 ASN 71 + HB2 ASN 68 OK 85 87 100 98 4.2-4.6 9849/2143=68, ~9848=51...(7) H ARG 66 - HB3 ASN 68 far 0 94 0 - 5.1-5.2 HD22 ASN 71 - HB3 ASN 68 far 0 87 0 - 5.2-5.7 H ARG 66 - HB2 ASN 68 far 0 94 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 9786 from cnoeabs.peaks (8.17, 3.00, 38.47 ppm; 4.86 A increased from 4.58 A): 1 out of 4 assignments used, quality = 1.00: H LEU 70 + HB3 ASN 68 OK 100 100 100 100 4.7-4.9 6941/6926=93, 9824=82...(8) H LEU 70 - HB2 ASN 68 far 0 100 0 - 5.5-5.8 H PHE 10 - HB3 ASN 68 far 0 100 0 - 6.9-7.4 H PHE 10 - HB2 ASN 68 far 0 100 0 - 8.1-8.7 Violated in 1 structures by 0.00 A. Peak 9789 from cnoeabs.peaks (8.39, 3.86, 65.82 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: H ALA 73 + HA VAL 69 OK 99 99 100 100 4.1-4.4 7022=96, 7029/2174=73...(9) H VAL 103 - HA VAL 69 far 0 96 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 9790 from cnoeabs.peaks (8.94, 3.86, 65.82 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: H ASN 71 + HA VAL 69 OK 100 100 100 100 4.2-4.4 6959/3.6=89...(6) H ILE 11 - HA VAL 69 far 0 81 0 - 6.6-6.9 H ALA 24 - HA VAL 69 far 0 92 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 9791 from cnoeabs.peaks (7.06, 3.86, 65.82 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: HE22 GLN 72 + HA VAL 69 OK 100 100 100 100 3.3-3.5 9876=100, 1.7/9874=70...(10) HD21 ASN 68 + HA VAL 69 OK 99 100 100 100 3.5-3.7 8459/2189=63...(10) QD PHE 10 - HA VAL 69 far 0 93 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 9793 from cnoeabs.peaks (7.05, 0.78, 22.09 ppm; 4.72 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.98: QD PHE 10 + QG2 VAL 69 OK 98 99 100 100 4.3-4.5 2.5/9807=80, 2.5/9806=75...(10) HD21 ASN 68 - QG2 VAL 69 far 0 100 0 - 5.1-5.2 HE22 GLN 72 - QG2 VAL 69 far 0 100 0 - 5.7-5.9 QE PHE 40 - QG2 VAL 69 far 0 98 0 - 7.5-7.8 HH2 TRP 48 - QG2 VAL 69 far 0 88 0 - 8.4-8.8 HZ PHE 40 - QG2 VAL 69 far 0 65 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9796 from cnoeabs.peaks (8.96, 0.89, 22.09 ppm; 4.01 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.96: H ILE 11 + QG1 VAL 69 OK 96 99 100 97 3.6-3.8 6083/8452=60...(6) H ASP 26 - QG1 VAL 69 far 0 57 0 - 4.9-5.3 H ASN 71 - QG1 VAL 69 far 0 92 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 9798 from cnoeabs.peaks (6.96, 0.89, 22.09 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 72 + QG1 VAL 69 OK 99 100 100 99 3.6-3.8 9869=66, 1.7/9870=55...(8) HD2 HIS 7 - QG1 VAL 69 far 0 100 0 - 8.6-14.2 H ILE 61 - QG1 VAL 69 far 0 96 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 9799 from cnoeabs.peaks (3.94, 0.78, 22.09 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 70 + QG2 VAL 69 OK 100 100 100 100 3.4-3.6 9821=77, 3.0/6944=63...(12) Violated in 0 structures by 0.00 A. Peak 9800 from cnoeabs.peaks (4.55, 0.78, 22.09 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 65 + QG2 VAL 69 OK 99 100 100 99 4.2-4.4 8852/2.1=82, 3.6/9703=54...(9) HA ILE 11 - QG2 VAL 69 far 0 95 0 - 6.3-6.5 HB THR 37 - QG2 VAL 69 far 0 59 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 9801 from cnoeabs.peaks (4.54, 0.89, 22.09 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.94: HA ASP 65 + QG1 VAL 69 OK 88 100 90 97 3.7-4.1 8852=65, 9800/2.1=55...(8) HA ILE 11 + QG1 VAL 69 OK 56 79 100 71 3.8-4.0 3.0/9796=58, 8758/10839=30 HA ASN 68 - QG1 VAL 69 far 0 73 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 9802 from cnoeabs.peaks (5.31, 0.78, 22.09 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 10 - QG2 VAL 69 far 0 97 0 - 6.1-6.3 HA ASP 26 - QG2 VAL 69 far 0 100 0 - 7.8-8.2 Violated in 20 structures by 1.08 A. Peak 9803 from cnoeabs.peaks (5.32, 0.89, 22.09 ppm; 4.56 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 10 + QG1 VAL 69 OK 100 100 100 100 4.3-4.5 8715=96, 3.0/8452=85...(11) HA ASP 26 - QG1 VAL 69 far 0 99 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 9804 from cnoeabs.peaks (2.99, 0.89, 22.09 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.98: HB3 ASN 68 + QG1 VAL 69 OK 98 98 100 100 3.4-3.6 8443=94, 6926/2188=68...(8) HB2 ASN 68 - QG1 VAL 69 far 0 98 0 - 4.8-4.9 HE3 LYS 58 - QG1 VAL 69 far 0 98 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 9805 from cnoeabs.peaks (3.00, 0.78, 22.09 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASN 68 + QG2 VAL 69 OK 100 100 100 100 3.9-4.1 8444=98, 8443/2.1=92...(9) HB2 ASN 68 - QG2 VAL 69 far 0 100 0 - 5.2-5.3 HE3 LYS 58 - QG2 VAL 69 far 0 100 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 9806 from cnoeabs.peaks (2.81, 0.78, 22.09 ppm; 4.50 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 10 + QG2 VAL 69 OK 99 99 100 100 4.2-4.3 8453/2.1=94, 1.8/9807=84...(9) HD2 ARG 66 - QG2 VAL 69 far 0 95 0 - 5.6-6.2 HE3 LYS 52 - QG2 VAL 69 far 0 99 0 - 7.1-8.4 HB2 TRP 48 - QG2 VAL 69 far 0 81 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 9807 from cnoeabs.peaks (2.65, 0.78, 22.09 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 10 + QG2 VAL 69 OK 99 99 100 100 4.0-4.2 8452/2.1=91, 1.8/9806=70...(8) HG3 GLN 72 - QG2 VAL 69 far 0 95 0 - 4.5-4.7 HB3 ASP 65 - QG2 VAL 69 far 0 100 0 - 5.0-5.4 HB2 PHE 40 - QG2 VAL 69 far 0 98 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 9809 from cnoeabs.peaks (3.00, 3.86, 65.82 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: HB3 ASN 68 + HA VAL 69 OK 99 99 100 100 4.5-4.5 9776=99, 6926/3.0=96...(6) HB2 ASN 68 - HA VAL 69 far 0 99 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 9811 from cnoeabs.peaks (0.62, 3.86, 65.82 ppm; 5.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 12 + HA VAL 69 OK 100 100 100 100 4.2-4.5 8076/2174=96...(12) QD1 ILE 77 - HA VAL 69 far 0 61 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 9813 from cnoeabs.peaks (1.42, 0.78, 22.09 ppm; 4.49 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 70 + QG2 VAL 69 OK 100 100 100 100 2.4-2.8 11285=100, 2.1/8577=88...(10) HB3 LYS 52 - QG2 VAL 69 far 0 81 0 - 5.8-7.7 HB2 LEU 36 - QG2 VAL 69 far 0 68 0 - 7.4-7.7 HG13 ILE 11 - QG2 VAL 69 far 0 100 0 - 7.8-7.9 QB ALA 47 - QG2 VAL 69 far 0 100 0 - 8.1-8.4 QB ALA 57 - QG2 VAL 69 far 0 94 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 9814 from cnoeabs.peaks (1.88, 0.89, 22.09 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 12 - QG1 VAL 69 far 0 99 0 - 4.5-4.9 HB VAL 103 - QG1 VAL 69 far 0 100 0 - 8.3-8.8 HB VAL 76 - QG1 VAL 69 far 0 81 0 - 9.3-9.6 HG3 GLU 56 - QG1 VAL 69 far 0 90 0 - 9.4-10.5 Violated in 20 structures by 0.94 A. Peak 9819 from cnoeabs.peaks (-0.14, 1.97, 31.29 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HB VAL 69 OK 100 100 100 100 4.8-5.2 8577/2.1=99, ~11285=89...(8) Violated in 0 structures by 0.00 A. Peak 9820 from cnoeabs.peaks (-0.14, 0.89, 22.09 ppm; 5.79 A increased from 5.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + QG1 VAL 69 OK 100 100 100 100 5.5-5.8 8577/2.1=100, ~11285=95...(7) Violated in 2 structures by 0.00 A. Peak 9821 from cnoeabs.peaks (0.78, 3.95, 57.67 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 69 + HA LEU 70 OK 100 100 100 100 3.4-3.6 9799=100, 6944/3.0=73...(12) QD1 ILE 23 - HA LEU 70 far 0 81 0 - 5.1-5.4 HG2 LYS 52 - HA LEU 70 far 0 99 0 - 5.2-7.7 QD1 ILE 67 - HA LEU 70 far 0 93 0 - 6.3-6.5 QG2 ILE 23 - HA LEU 70 far 0 91 0 - 6.7-7.1 HB3 LEU 55 - HA LEU 70 far 0 98 0 - 8.1-8.6 QD2 LEU 36 - HA LEU 70 far 0 99 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 9822 from cnoeabs.peaks (0.89, 3.95, 57.67 ppm; 5.23 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.73: QD1 LEU 51 + HA LEU 70 OK 73 73 100 100 4.7-5.1 2.1/8466=96...(3) QG1 VAL 69 - HA LEU 70 far 0 100 0 - 5.4-5.4 QG2 ILE 67 - HA LEU 70 far 0 99 0 - 6.3-6.4 QG2 ILE 11 - HA LEU 70 far 0 61 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 9823 from cnoeabs.peaks (0.77, -0.14, 20.06 ppm; 3.77 A increased from 3.35 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 69 + QD2 LEU 70 OK 100 100 100 100 3.4-3.8 8577=100, 11285/2.1=88...(11) HG2 LYS 52 + QD2 LEU 70 OK 84 93 90 100 1.9-3.9 3.8/8464=53, 9413=51...(22) QD1 ILE 23 - QD2 LEU 70 far 0 92 0 - 4.1-4.5 QD1 ILE 67 - QD2 LEU 70 far 0 82 0 - 5.0-5.2 HB3 LEU 55 - QD2 LEU 70 far 0 100 0 - 5.8-6.3 QG2 ILE 23 - QD2 LEU 70 far 0 79 0 - 6.0-6.5 QD2 LEU 36 - QD2 LEU 70 far 0 96 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 9826 from cnoeabs.peaks (3.45, -0.14, 20.06 ppm; 4.79 A increased from 4.26 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 49 + QD2 LEU 70 OK 96 99 100 97 4.4-4.8 9421/9413=51...(8) HA LEU 51 + QD2 LEU 70 OK 88 88 100 100 4.2-4.6 3.9/9410=80, 3.6/8327=78...(9) HA ARG 66 - QD2 LEU 70 far 0 99 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 9827 from cnoeabs.peaks (3.56, 0.42, 25.38 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: HA ILE 67 + QD1 LEU 70 OK 100 100 100 100 2.5-3.0 8426=99, 2133/8429=54...(13) HA ILE 67 - QD1 LEU 55 far 0 84 0 - 5.1-5.6 HA TRP 48 - QD1 LEU 70 far 0 87 0 - 5.4-6.1 HA GLU 56 - QD1 LEU 55 far 0 81 0 - 5.7-5.7 HA GLU 56 - QD1 LEU 70 far 0 98 0 - 5.9-6.3 HA TRP 48 - QD1 LEU 55 far 0 68 0 - 6.8-7.1 HA THR 74 - QD1 LEU 70 far 0 98 0 - 7.6-7.9 HA THR 74 - QD1 LEU 55 far 0 81 0 - 9.6-10.0 HB3 TRP 60 - QD1 LEU 55 far 0 74 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9831 from cnoeabs.peaks (9.51, 3.95, 57.67 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HA LEU 70 OK 100 100 100 100 2.8-3.3 9341=98, 9344/2.9=72...(18) Violated in 0 structures by 0.00 A. Peak 9833 from cnoeabs.peaks (7.31, 3.95, 57.67 ppm; 5.56 A increased from 4.68 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 48 + HA LEU 70 OK 100 100 100 100 5.0-5.6 2.8/9341=96...(13) Violated in 1 structures by 0.00 A. Peak 9834 from cnoeabs.peaks (7.32, 1.61, 40.19 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: HZ2 TRP 48 + HB2 LEU 70 OK 100 100 100 100 2.7-3.1 9332=100, 2.8/9344=78...(21) Violated in 0 structures by 0.00 A. Peak 9835 from cnoeabs.peaks (9.50, 1.61, 40.19 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HB2 LEU 70 OK 100 100 100 100 2.1-2.3 9344=99, 9343/1.8=86...(24) Violated in 0 structures by 0.00 A. Peak 9836 from cnoeabs.peaks (9.50, 1.95, 40.19 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: HE1 TRP 48 + HB3 LEU 70 OK 99 99 100 100 3.6-3.9 9343=98, 9344/1.8=94...(28) Violated in 0 structures by 0.00 A. Peak 9837 from cnoeabs.peaks (7.32, 1.95, 40.19 ppm; 4.70 A increased from 4.42 A): 1 out of 5 assignments used, quality = 1.00: HZ2 TRP 48 + HB3 LEU 70 OK 100 100 100 100 3.9-4.4 9332/1.8=91, 10826=82...(21) QE PHE 79 - HB ILE 90 poor 9 47 20 - 4.4-6.0 HH2 TRP 16 - HB ILE 90 far 0 23 0 - 6.2-7.6 QD PHE 99 - HB ILE 90 far 0 44 0 - 8.5-9.6 QE PHE 104 - HB ILE 90 far 0 49 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 9838 from cnoeabs.peaks (8.09, -0.14, 20.06 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H LYS 52 + QD2 LEU 70 OK 100 100 100 100 2.5-3.0 8327=100, 3.0/8464=63...(25) Violated in 0 structures by 0.00 A. Peak 9839 from cnoeabs.peaks (7.70, -0.14, 20.06 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H LEU 51 + QD2 LEU 70 OK 100 100 100 100 4.0-4.4 6631/8327=73...(12) H VAL 69 - QD2 LEU 70 far 0 98 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 9840 from cnoeabs.peaks (7.31, -0.14, 20.06 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: HZ2 TRP 48 + QD2 LEU 70 OK 100 100 100 100 3.4-3.6 10480/2.1=75...(22) HE22 GLN 50 - QD2 LEU 70 far 0 61 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 9841 from cnoeabs.peaks (7.08, -0.14, 20.06 ppm; 5.09 A increased from 4.79 A): 1 out of 5 assignments used, quality = 0.99: HH2 TRP 48 + QD2 LEU 70 OK 99 99 100 100 4.7-4.8 2.5/9840=91, 9331/2.1=77...(19) QE PHE 40 - QD2 LEU 70 far 0 93 0 - 6.2-6.5 HZ PHE 40 - QD2 LEU 70 far 0 100 0 - 8.0-8.2 HE22 GLN 72 - QD2 LEU 70 far 0 87 0 - 8.0-8.3 HD21 ASN 68 - QD2 LEU 70 far 0 77 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 9842 from cnoeabs.peaks (6.71, -0.14, 20.06 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 48 + QD2 LEU 70 OK 99 99 100 100 2.7-3.3 2.6/9350=84, 9329=67...(18) HE21 GLN 49 - QD2 LEU 70 far 0 65 0 - 5.8-6.5 HD22 ASN 78 - QD2 LEU 70 far 0 71 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 9843 from cnoeabs.peaks (8.39, -0.14, 20.06 ppm; 5.12 A increased from 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ASP 53 + QD2 LEU 70 OK 99 99 100 100 4.6-5.0 6660/8327=87...(11) H ALA 73 + QD2 LEU 70 OK 98 98 100 100 4.8-5.2 2.9/8496=91...(9) H TRP 48 - QD2 LEU 70 far 0 91 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 9845 from cnoeabs.peaks (9.50, -0.14, 20.06 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + QD2 LEU 70 OK 100 100 100 100 2.4-2.8 9350=100, 9349/2.1=63...(26) Violated in 0 structures by 0.00 A. Peak 9846 from cnoeabs.peaks (9.50, 0.42, 25.38 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 48 + QD1 LEU 70 OK 100 100 100 100 3.6-4.1 9349=95, 9350/2.1=94...(23) HE1 TRP 48 - QD1 LEU 55 far 0 85 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 9853 from cnoeabs.peaks (2.61, 4.59, 55.63 ppm; 4.89 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.71: HG3 GLU 75 + HA ASN 71 OK 71 84 100 84 4.5-4.6 7064/10487=49...(3) HG3 GLN 72 - HA ASN 71 far 0 93 0 - 5.2-5.3 Violated in 0 structures by 0.00 A. Peak 9854 from cnoeabs.peaks (0.96, 4.59, 55.63 ppm; 4.34 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 74 + HA ASN 71 OK 99 100 100 99 4.3-4.3 2.1/2254=92...(6) HG3 LYS 52 - HA ASN 71 far 0 92 0 - 8.0-11.5 QG1 VAL 76 - HA ASN 71 far 0 93 0 - 9.1-9.4 QG1 VAL 25 - HA ASN 71 far 0 96 0 - 9.8-10.1 Violated in 3 structures by 0.00 A. Peak 9855 from cnoeabs.peaks (0.90, 2.94, 37.10 ppm; 5.08 A increased from 4.52 A): 1 out of 2 assignments used, quality = 1.00: QG2 ILE 67 + HB2 ASN 71 OK 100 100 100 100 4.8-5.1 9746/1.8=90, 8437/3.5=90...(7) QG1 VAL 69 - HB2 ASN 71 far 0 100 0 - 7.5-7.6 Violated in 3 structures by 0.00 A. Peak 9856 from cnoeabs.peaks (0.90, 3.11, 37.10 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 67 + HB3 ASN 71 OK 100 100 100 100 3.9-4.3 9746=98, 8437/3.5=85...(9) QG1 VAL 69 - HB3 ASN 71 far 0 99 0 - 6.1-6.3 HG3 LYS 52 - HB3 ASN 71 far 0 63 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 9861 from cnoeabs.peaks (0.84, 4.18, 58.89 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 102 + HA GLN 72 OK 100 100 100 100 4.2-4.3 9863/2274=78...(7) QD1 LEU 12 - HA GLN 72 far 0 100 0 - 5.8-6.1 HD2 LYS 98 - HA GLN 72 far 0 88 0 - 7.9-10.4 QG2 VAL 25 - HA GLN 72 far 0 100 0 - 8.3-8.7 QG2 ILE 11 - HA GLN 72 far 0 100 0 - 8.9-9.4 QD1 LEU 51 - HA GLN 72 far 0 98 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 9862 from cnoeabs.peaks (0.83, 1.99, 29.27 ppm; 3.77 A): 1 out of 16 assignments used, quality = 0.97: QG2 VAL 102 + HB2 GLN 72 OK 97 99 100 98 2.5-2.6 10215/3.0=61...(6) QD1 LEU 51 - HB2 GLU 54 poor 19 47 40 - 2.9-4.3 QD1 LEU 12 - HB2 GLN 72 far 0 95 0 - 4.7-5.0 QD2 LEU 36 - HB2 GLU 54 far 0 33 0 - 4.8-5.3 QG2 VAL 25 - HB2 GLU 54 far 0 58 0 - 5.0-6.5 HD2 LYS 98 - HB2 GLU 94 far 0 56 0 - 6.6-8.9 QG2 ILE 11 - HB2 GLN 72 far 0 90 0 - 6.8-7.3 QG2 VAL 25 - HB2 GLN 72 far 0 94 0 - 7.1-7.5 QG2 ILE 23 - HB2 GLN 72 far 0 84 0 - 7.3-7.6 QD1 LEU 12 - HB2 GLU 54 far 0 59 0 - 7.6-8.9 HG2 LYS 52 - HB2 GLU 54 far 0 37 0 - 7.9-8.4 HD2 LYS 98 - HB2 GLN 72 far 0 61 0 - 8.4-10.8 QD1 LEU 51 - HB2 GLN 72 far 0 81 0 - 8.8-9.1 HD2 LYS 98 - HG13 ILE 90 far 0 31 0 - 8.9-12.1 HB2 LYS 84 - HG13 ILE 90 far 0 59 0 - 9.8-12.9 QG2 ILE 23 - HB2 GLU 54 far 0 49 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 9863 from cnoeabs.peaks (0.85, 2.28, 29.27 ppm; 3.92 A): 1 out of 13 assignments used, quality = 0.97: QG2 VAL 102 + HB3 GLN 72 OK 97 99 100 98 3.8-3.9 9862/1.8=67...(6) QG2 VAL 102 - HB2 GLU 75 far 0 85 0 - 4.4-4.8 HD2 LYS 98 - HB3 GLU 75 far 0 77 0 - 4.5-7.3 HD2 LYS 98 - HB2 GLU 75 far 0 77 0 - 5.2-8.3 QD1 LEU 12 - HB3 GLN 72 far 0 100 0 - 5.4-5.6 QG2 VAL 102 - HB3 GLU 75 far 0 86 0 - 5.6-6.1 QD1 LEU 12 - HB2 GLU 75 far 0 88 0 - 7.0-7.4 QG2 ILE 11 - HB3 GLN 72 far 0 100 0 - 7.3-7.8 QG2 VAL 25 - HB3 GLN 72 far 0 100 0 - 7.5-7.9 QD1 LEU 12 - HB3 GLU 75 far 0 88 0 - 8.4-8.9 QD1 LEU 51 - HB3 GLN 72 far 0 99 0 - 9.0-9.3 HD2 LYS 98 - HB3 GLN 72 far 0 93 0 - 9.3-11.5 QG2 VAL 25 - HB2 GLU 75 far 0 88 0 - 9.7-10.3 Violated in 3 structures by 0.00 A. Peak 9867 from cnoeabs.peaks (0.85, 2.29, 34.45 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 12 + HG2 GLN 72 OK 100 100 100 100 2.8-3.1 8775=98, 2.1/8076=81...(18) QG2 VAL 102 + HG2 GLN 72 OK 99 99 100 100 3.2-3.6 10215=86, 10212/8076=66...(8) QG2 VAL 25 - HG2 GLN 72 far 0 100 0 - 5.2-5.6 QG1 VAL 103 - HG2 GLN 96 far 0 56 0 - 5.8-6.9 QG2 VAL 102 - HG2 GLN 96 far 0 68 0 - 6.3-7.7 QG2 ILE 11 - HG2 GLN 72 far 0 100 0 - 6.4-6.8 QD1 LEU 51 - HG2 GLN 72 far 0 99 0 - 6.8-7.1 QD1 LEU 109 - HG2 GLN 96 far 0 69 0 - 7.6-16.2 HB2 LYS 84 - HG2 GLN 86 far 0 72 0 - 8.3-9.3 QG2 ILE 11 - HG2 GLN 96 far 0 70 0 - 9.1-10.2 HD2 LYS 98 - HG2 GLN 96 far 0 60 0 - 9.1-11.1 QG1 VAL 103 - HG2 GLN 72 far 0 88 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 9868 from cnoeabs.peaks (0.84, 2.63, 34.45 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 12 + HG3 GLN 72 OK 100 100 100 100 3.8-4.0 8775/1.8=85, 2.1/9881=73...(16) QG2 VAL 102 - HG3 GLN 72 far 0 100 0 - 4.4-4.7 QG2 VAL 25 - HG3 GLN 72 far 0 100 0 - 5.7-6.1 QD1 LEU 51 - HG3 GLN 72 far 0 98 0 - 6.9-7.3 QG2 ILE 11 - HG3 GLN 72 far 0 100 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 9871 from cnoeabs.peaks (3.85, 4.18, 58.89 ppm; 4.87 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.63: HA ALA 73 + HA GLN 72 OK 63 63 100 100 4.8-4.8 3.6/7042=64, ~7003=49...(18) HA VAL 69 - HA GLN 72 far 0 97 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 9872 from cnoeabs.peaks (3.86, 2.29, 34.45 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 69 + HG2 GLN 72 OK 100 100 100 100 3.0-3.3 2174=95, 9873/1.8=82...(8) HA GLU 94 - HG2 GLN 96 far 0 63 0 - 6.9-7.8 HA GLN 81 - HG2 GLN 86 far 0 74 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9873 from cnoeabs.peaks (3.86, 2.63, 34.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 69 + HG3 GLN 72 OK 100 100 100 100 2.1-2.4 2174/1.8=88, 8456=72...(10) Violated in 0 structures by 0.00 A. Peak 9878 from cnoeabs.peaks (0.63, 4.18, 58.89 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 12 + HA GLN 72 OK 100 100 100 100 4.3-4.5 8075/3.0=82, 8780=79...(14) Violated in 0 structures by 0.00 A. Peak 9879 from cnoeabs.peaks (0.63, 1.99, 29.27 ppm; 3.44 A): 4 out of 5 assignments used, quality = 1.00: QD2 LEU 12 + HB2 GLN 72 OK 100 100 100 100 2.9-3.1 8075=99, 8076/3.0=54...(18) QD1 ILE 90 + HB2 GLU 94 OK 70 76 100 92 2.1-3.5 3572=26, 11184/4.2=20...(21) QD1 ILE 90 + HG13 ILE 90 OK 44 44 100 100 2.1-2.1 2.1=100 QD1 LEU 83 + HG13 ILE 90 OK 28 38 100 74 1.9-3.4 10569/3.2=31, ~10570=25...(8) QD1 LEU 83 - HB2 GLU 94 far 0 67 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 9880 from cnoeabs.peaks (0.62, 2.29, 34.45 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 12 + HG2 GLN 72 OK 100 100 100 100 1.9-2.1 8076=93, 2.1/8775=73...(20) QD1 ILE 77 - HG2 GLN 72 far 0 65 0 - 6.8-7.1 QD1 ILE 90 - HG2 GLN 96 far 0 35 0 - 6.9-8.2 QD1 LEU 83 - HG2 GLN 86 far 0 63 0 - 8.0-8.5 QD2 LEU 12 - HG2 GLN 96 far 0 69 0 - 8.0-9.6 QD1 ILE 90 - HG2 GLN 86 far 0 37 0 - 8.1-10.7 QD1 LEU 83 - HG2 GLN 96 far 0 59 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 9881 from cnoeabs.peaks (0.62, 2.63, 34.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 12 + HG3 GLN 72 OK 99 99 100 100 3.3-3.6 8076/1.8=92, 8776=81...(16) QD1 ILE 77 - HG3 GLN 72 far 0 73 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 9882 from cnoeabs.peaks (0.29, 2.28, 29.27 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.96: QG2 VAL 76 + HB2 GLU 75 OK 86 86 100 100 3.0-3.2 10501=97, 2407/9962=56...(11) QG2 VAL 76 + HB3 GLU 75 OK 69 87 80 99 4.2-4.4 10501/1.8=89...(10) QG2 VAL 76 - HB3 GLN 72 far 0 100 0 - 5.1-5.5 HG2 LYS 98 - HB3 GLU 75 far 0 53 0 - 5.9-7.8 HG2 LYS 98 - HB2 GLU 75 far 0 53 0 - 6.8-8.7 QG1 VAL 21 - HB2 GLU 75 far 0 73 0 - 9.1-9.5 QG1 VAL 21 - HB3 GLU 75 far 0 74 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 9883 from cnoeabs.peaks (0.28, 4.18, 58.89 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 76 + HA GLN 72 OK 96 96 100 100 4.1-4.5 9961=90, 8504/9878=72...(8) HG2 LYS 98 - HA GLN 72 far 0 82 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 9887 from cnoeabs.peaks (8.47, 4.18, 58.89 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: H THR 74 + HA GLN 72 OK 100 100 100 100 4.2-4.3 7042=100, 7036/3.6=81...(10) H ASN 78 - HA GLN 72 far 0 93 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 9888 from cnoeabs.peaks (8.48, 2.28, 29.27 ppm; 5.16 A increased from 4.86 A): 1 out of 7 assignments used, quality = 0.86: H THR 74 + HB2 GLU 75 OK 86 87 100 100 4.9-5.1 7049/7062=85...(9) H ASN 78 - HB3 GLU 75 far 7 66 10 - 5.2-5.5 H ASN 78 - HB2 GLU 75 far 7 66 10 - 5.2-5.5 H THR 74 - HB3 GLN 72 far 0 100 0 - 5.8-5.9 H THR 74 - HB3 GLU 75 far 0 87 0 - 6.2-6.2 H ASP 82 - HB3 GLU 75 far 0 77 0 - 9.2-9.6 H ASN 78 - HB3 GLN 72 far 0 82 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 9889 from cnoeabs.peaks (8.95, 2.63, 34.45 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.98: H ASN 71 + HG3 GLN 72 OK 98 98 100 100 3.7-3.8 9850=98, 6971/7000=93...(4) H ILE 11 - HG3 GLN 72 far 0 96 0 - 8.4-8.7 H ALA 24 - HG3 GLN 72 far 0 71 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 9892 from cnoeabs.peaks (3.55, 1.52, 17.64 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: HA THR 74 + QB ALA 73 OK 100 100 100 100 3.7-3.8 8498=100, 3.0/7045=70...(10) HA TRP 48 + QB ALA 73 OK 55 75 75 97 3.7-4.1 9318/8493=52...(7) HA VAL 76 - QB ALA 73 far 0 77 0 - 6.4-6.7 HA ILE 67 - QB ALA 73 far 0 98 0 - 7.2-7.3 HA PRO 43 - QB ALA 73 far 0 68 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 9893 from cnoeabs.peaks (2.28, 1.52, 17.64 ppm; 4.65 A): 1 out of 8 assignments used, quality = 0.98: HG2 GLN 72 + QB ALA 73 OK 98 99 100 100 3.2-3.4 7029/2328=90...(14) HB3 GLN 72 - QB ALA 73 far 0 100 0 - 5.4-5.4 HB2 GLU 75 - QB ALA 73 far 0 98 0 - 5.9-6.1 HB3 GLU 75 - QB ALA 73 far 0 98 0 - 7.1-7.3 HB3 GLN 49 - QB ALA 73 far 0 71 0 - 8.4-8.9 HG3 GLU 54 - QB ALA 73 far 0 90 0 - 9.4-10.1 HG3 GLU 101 - QB ALA 73 far 0 100 0 - 9.5-9.8 HB2 ASP 26 - QB ALA 73 far 0 61 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 9896 from cnoeabs.peaks (7.77, 1.52, 17.64 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H GLN 72 + QB ALA 73 OK 100 100 100 100 4.2-4.3 9857=99, 7003/2328=89...(12) HD22 ASN 71 - QB ALA 73 far 0 90 0 - 7.5-7.8 H VAL 102 - QB ALA 73 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 9897 from cnoeabs.peaks (8.17, 1.52, 17.64 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: H LEU 70 + QB ALA 73 OK 100 100 100 100 4.5-4.7 3.0/2327=94...(10) H PHE 79 - QB ALA 73 far 0 97 0 - 7.7-7.9 HE3 TRP 42 - QB ALA 73 far 0 99 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 9898 from cnoeabs.peaks (8.93, 1.52, 17.64 ppm; 5.51 A): 2 out of 3 assignments used, quality = 1.00: H ALA 24 + QB ALA 73 OK 100 100 100 100 5.2-5.5 8938/8492=95...(5) H ASN 71 + QB ALA 73 OK 96 96 100 100 4.5-4.7 3.6/2327=94...(10) H LEU 15 - QB ALA 73 far 0 73 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 9899 from cnoeabs.peaks (1.97, 1.52, 17.64 ppm; 4.98 A): 3 out of 5 assignments used, quality = 1.00: HB VAL 69 + QB ALA 73 OK 96 100 100 96 4.1-4.4 2181/9897=57...(5) HB2 GLN 72 + QB ALA 73 OK 91 91 100 100 4.8-4.9 2292/2328=79...(14) HB3 LEU 70 + QB ALA 73 OK 54 90 60 100 5.0-5.2 2.9/2327=94, 3.1/8496=86...(9) HB3 GLU 101 - QB ALA 73 far 0 87 0 - 7.8-8.0 HB2 GLU 54 - QB ALA 73 far 0 97 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 9903 from cnoeabs.peaks (0.29, 3.81, 55.20 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 76 + HA ALA 73 OK 100 100 100 100 2.7-3.3 9960=100, 2.1/2399=76...(13) QG1 VAL 21 - HA ALA 73 far 0 94 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 9904 from cnoeabs.peaks (0.28, 1.52, 17.64 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 76 + QB ALA 73 OK 99 99 100 100 4.1-4.4 9960/2.1=97, 9958=72...(11) QG1 VAL 21 - QB ALA 73 far 0 84 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 9905 from cnoeabs.peaks (0.95, 3.81, 55.20 ppm; 4.51 A increased from 4.24 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 76 + HA ALA 73 OK 100 100 100 100 4.3-4.5 2.1/9960=93, 2.1/2399=90...(13) QG1 VAL 14 - HA ALA 73 far 0 100 0 - 5.7-6.1 QG2 THR 74 - HA ALA 73 far 0 97 0 - 6.1-6.1 QG1 VAL 25 - HA ALA 73 far 0 82 0 - 7.7-8.1 Violated in 3 structures by 0.00 A. Peak 9906 from cnoeabs.peaks (0.95, 1.52, 17.64 ppm; 5.09 A increased from 4.28 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 76 + QB ALA 73 OK 100 100 100 100 4.9-5.1 9905/2.1=88, 2.1/9904=79...(10) QG2 THR 74 + QB ALA 73 OK 97 97 100 100 4.9-5.0 3.2/8498=85...(7) QG1 VAL 25 - QB ALA 73 far 0 82 0 - 5.4-5.8 QG1 VAL 14 - QB ALA 73 far 0 100 0 - 5.7-6.0 HG3 LYS 52 - QB ALA 73 far 0 99 0 - 6.5-8.7 HB2 LEU 15 - QB ALA 73 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9907 from cnoeabs.peaks (-0.34, 3.54, 66.69 ppm; 4.57 A increased from 4.06 A): 1 out of 2 assignments used, quality = 0.95: QG2 ILE 77 + HA THR 74 OK 95 95 100 100 4.2-4.4 9979=95, 2.1/2338=93...(10) QG2 ILE 77 - HA VAL 76 far 0 75 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 9909 from cnoeabs.peaks (-0.34, 0.96, 21.66 ppm; 4.93 A increased from 4.64 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 77 + QG2 THR 74 OK 96 97 100 99 4.4-4.8 9979/3.2=71, ~2338=54...(9) QG2 ILE 77 + QG1 VAL 76 OK 81 85 100 96 4.8-5.0 3.2/9983=71, 2438/4.2=65...(5) QG2 ILE 77 - QG1 VAL 14 far 0 49 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 9911 from cnoeabs.peaks (2.27, 4.23, 68.56 ppm; 5.54 A increased from 5.21 A): 1 out of 4 assignments used, quality = 1.00: HB2 GLU 75 + HB THR 74 OK 100 100 100 100 5.2-5.3 7062/2344=93...(11) HB3 GLU 75 - HB THR 74 far 5 100 5 - 5.6-5.8 HG2 GLN 72 - HB THR 74 far 0 88 0 - 7.1-7.2 HB3 GLN 72 - HB THR 74 far 0 100 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 9912 from cnoeabs.peaks (2.27, 0.96, 21.66 ppm; 5.43 A increased from 4.35 A): 3 out of 17 assignments used, quality = 1.00: HB2 GLU 75 + QG2 THR 74 OK 100 100 100 100 5.4-5.5 3.0/9938=95...(7) HB3 GLU 75 + QG2 THR 74 OK 100 100 100 100 5.3-5.5 3.0/9938=95, 4.0/7059=81...(7) HB2 GLU 75 + QG1 VAL 76 OK 90 90 100 100 5.3-5.4 10501/2.1=100...(8) HB3 GLU 75 - QG1 VAL 76 far 0 90 0 - 6.0-6.2 HG2 GLN 96 - QG1 VAL 14 far 0 54 0 - 6.1-8.3 HG2 GLN 96 - QG1 VAL 76 far 0 90 0 - 6.3-8.0 HG2 GLN 72 - QG1 VAL 76 far 0 69 0 - 6.4-6.8 HB3 GLN 72 - QG1 VAL 76 far 0 87 0 - 7.6-8.0 HG2 GLN 72 - QG1 VAL 14 far 0 38 0 - 7.6-8.1 HB2 GLU 75 - QG1 VAL 14 far 0 54 0 - 7.6-8.1 HG2 GLN 72 - QG2 THR 74 far 0 82 0 - 7.8-7.9 HB3 GLN 72 - QG2 THR 74 far 0 99 0 - 7.9-8.0 HB3 GLU 75 - QG1 VAL 14 far 0 53 0 - 8.4-9.0 HB3 GLN 49 - QG2 THR 74 far 0 95 0 - 8.5-9.2 HG3 GLU 101 - QG1 VAL 76 far 0 83 0 - 8.9-9.5 HB3 GLN 72 - QG1 VAL 14 far 0 51 0 - 9.2-9.7 HG2 GLU 101 - QG1 VAL 76 far 0 84 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 9914 from cnoeabs.peaks (6.70, 3.54, 66.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.99: HD1 TRP 48 + HA THR 74 OK 99 100 100 99 3.5-3.8 8478/8498=55...(12) HD1 TRP 48 - HA VAL 76 far 0 84 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9915 from cnoeabs.peaks (7.45, 0.94, 21.61 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.73: HZ3 TRP 16 + QG1 VAL 76 OK 73 99 100 74 2.6-3.1 8884/8500=35...(8) HZ2 TRP 16 - QG1 VAL 76 far 0 93 0 - 6.0-6.6 H GLY 97 - QG1 VAL 76 far 0 84 0 - 8.1-9.2 H VAL 25 - QG1 VAL 76 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 9916 from cnoeabs.peaks (7.31, 0.94, 21.61 ppm; 3.43 A): 2 out of 18 assignments used, quality = 0.95: QE PHE 104 + QG1 VAL 76 OK 90 100 95 95 2.5-3.6 2.2/9918=50...(13) QD PHE 99 + QG1 VAL 76 OK 49 99 50 99 3.2-3.9 10168/2.1=48...(21) HZ2 TRP 48 - QG2 THR 74 far 0 88 0 - 4.8-5.5 HE3 TRP 48 - QG2 THR 74 far 0 48 0 - 5.6-6.5 QE PHE 79 - QG1 VAL 76 far 0 100 0 - 6.2-6.9 HE3 TRP 80 - QG1 VAL 76 far 0 99 0 - 6.4-6.9 HH2 TRP 42 - QG2 THR 74 far 0 55 0 - 6.9-7.1 HE22 GLN 81 - QG2 THR 74 far 0 76 0 - 7.0-11.7 HZ3 TRP 42 - QG2 THR 74 far 0 72 0 - 7.2-7.5 QD PHE 99 - QG2 THR 74 far 0 87 0 - 7.9-8.2 HH2 TRP 42 - QG1 VAL 76 far 0 68 0 - 8.0-8.6 HE3 TRP 80 - QG2 THR 74 far 0 87 0 - 8.7-9.3 H ASN 20 - QG1 VAL 76 far 0 100 0 - 9.0-9.9 HZ3 TRP 42 - QG1 VAL 76 far 0 85 0 - 9.1-9.7 QE PHE 79 - QG2 THR 74 far 0 90 0 - 9.2-10.0 HE22 GLN 81 - QG1 VAL 76 far 0 90 0 - 9.3-11.5 QE PHE 104 - QG2 THR 74 far 0 90 0 - 9.7-10.5 HE22 GLN 86 - QG1 VAL 76 far 0 59 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 9918 from cnoeabs.peaks (6.86, 0.94, 21.61 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.97: HZ PHE 104 + QG1 VAL 76 OK 97 100 100 97 2.0-3.2 10504/2.1=74...(9) HD1 TRP 42 - QG1 VAL 76 far 0 65 0 - 6.5-6.9 HH2 TRP 80 - QG1 VAL 76 far 0 98 0 - 9.0-9.4 QD PHE 41 - QG1 VAL 76 far 0 61 0 - 9.1-9.9 HZ PHE 104 - QG2 THR 74 far 0 90 0 - 9.8-10.8 HD1 TRP 42 - QG2 THR 74 far 0 53 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 9919 from cnoeabs.peaks (9.50, 0.94, 21.61 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.90: HE1 TRP 48 + QG2 THR 74 OK 90 90 100 100 4.3-4.6 9347=77, 9340/2.1=76...(10) HE1 TRP 48 - QG1 VAL 76 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9920 from cnoeabs.peaks (7.69, 3.52, 66.60 ppm; 4.85 A increased from 4.31 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 79 + HA VAL 76 OK 100 100 100 100 4.3-4.6 2.4/2398=93, 2.4/2397=91...(13) HE3 TRP 16 - HA VAL 76 far 0 99 0 - 6.7-7.4 QD PHE 79 - HA THR 74 far 0 84 0 - 9.1-9.6 H LEU 51 - HA THR 74 far 0 83 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9921 from cnoeabs.peaks (7.31, 3.52, 66.60 ppm; 4.27 A): 1 out of 13 assignments used, quality = 0.99: QD PHE 99 + HA VAL 76 OK 99 99 100 100 3.4-4.1 2.2/9922=78...(18) QE PHE 104 - HA VAL 76 far 0 100 0 - 4.8-5.8 HZ2 TRP 48 - HA THR 74 far 0 82 0 - 6.3-7.1 QE PHE 79 - HA VAL 76 far 0 100 0 - 6.4-6.6 HE3 TRP 48 - HA THR 74 far 0 43 0 - 6.5-7.5 HH2 TRP 42 - HA THR 74 far 0 50 0 - 7.8-8.0 HE3 TRP 80 - HA VAL 76 far 0 99 0 - 7.9-8.6 HZ3 TRP 42 - HA THR 74 far 0 66 0 - 8.1-8.4 QD PHE 99 - HA THR 74 far 0 81 0 - 8.6-8.9 HE22 GLN 81 - HA THR 74 far 0 70 0 - 9.0-13.9 HE3 TRP 80 - HA THR 74 far 0 81 0 - 9.2-9.8 HH2 TRP 42 - HA VAL 76 far 0 68 0 - 9.3-10.1 QE PHE 104 - HA THR 74 far 0 84 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 9922 from cnoeabs.peaks (7.04, 3.52, 66.60 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.98: QE PHE 99 + HA VAL 76 OK 98 99 100 100 2.3-3.0 2.2/9923=71, 2.2/9921=63...(21) QE PHE 99 - HA THR 74 far 0 80 0 - 7.5-7.8 HH2 TRP 48 - HA THR 74 far 0 43 0 - 7.7-8.8 HE21 GLN 81 - HA THR 74 far 0 80 0 - 9.1-13.2 HE22 GLN 72 - HA THR 74 far 0 68 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 9923 from cnoeabs.peaks (6.96, 3.52, 66.60 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.80: HZ PHE 99 + HA VAL 76 OK 80 81 100 100 2.6-3.4 2.2/9922=68, 3.8/9921=44...(16) HZ PHE 99 - HA THR 74 far 0 61 0 - 7.8-8.3 HZ3 TRP 48 - HA THR 74 far 0 71 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 9924 from cnoeabs.peaks (8.89, 3.52, 66.60 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.99: H TRP 80 + HA VAL 76 OK 99 99 100 100 3.8-4.3 7152=99, 7150/7135=75...(10) H TRP 80 - HA THR 74 far 0 80 0 - 7.7-8.4 H GLU 101 - HA VAL 76 far 0 59 0 - 8.8-9.3 H LEU 15 - HA VAL 76 far 0 100 0 - 9.1-9.9 H ALA 24 - HA VAL 76 far 0 82 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 9925 from cnoeabs.peaks (4.05, 0.96, 21.66 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 75 + QG2 THR 74 OK 100 100 100 100 3.4-3.6 9938=100, 3.0/7059=52...(15) HA GLU 75 - QG1 VAL 76 far 0 90 0 - 6.1-6.1 HA GLU 75 - QG1 VAL 14 far 0 54 0 - 8.6-9.0 HA ALA 93 - QG1 VAL 14 far 0 26 0 - 8.7-10.1 HA ALA 93 - QG1 VAL 76 far 0 50 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 9926 from cnoeabs.peaks (2.91, 0.96, 21.66 ppm; 4.47 A): 1 out of 12 assignments used, quality = 0.99: HB3 ASN 78 + QG2 THR 74 OK 99 99 100 100 3.5-4.5 3.5/8482=81, 3.5/2349=81...(9) HB3 PHE 104 - QG1 VAL 14 far 0 43 0 - 4.7-5.3 HB2 PHE 104 - QG1 VAL 14 far 0 45 0 - 5.6-6.2 HB2 ASN 71 - QG2 THR 74 far 0 73 0 - 5.8-5.9 HB3 ASN 78 - QG1 VAL 76 far 0 87 0 - 6.1-7.5 HB3 PHE 104 - QG1 VAL 76 far 0 76 0 - 6.2-7.0 HB2 PHE 104 - QG1 VAL 76 far 0 78 0 - 6.4-7.3 HE2 LYS 52 - QG2 THR 74 far 0 73 0 - 7.3-8.6 HB3 ASP 82 - QG1 VAL 76 far 0 69 0 - 8.1-8.7 HB3 ASP 82 - QG2 THR 74 far 0 82 0 - 8.2-10.3 HB3 ASN 78 - QG1 VAL 14 far 0 51 0 - 8.5-9.9 HB2 ASN 71 - QG1 VAL 76 far 0 60 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 9927 from cnoeabs.peaks (2.59, 0.96, 21.66 ppm; 4.91 A increased from 4.62 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLU 75 + QG2 THR 74 OK 100 100 100 100 4.3-4.7 9948=99, 1.8/9930=86...(10) HG3 GLU 75 - QG1 VAL 76 far 0 89 0 - 6.9-7.1 HE2 LYS 13 - QG1 VAL 14 far 0 54 0 - 7.0-9.0 HB3 GLN 81 - QG2 THR 74 far 0 68 0 - 7.1-8.1 HG3 GLN 72 - QG2 THR 74 far 0 59 0 - 7.5-7.7 HB3 GLN 81 - QG1 VAL 76 far 0 55 0 - 7.6-8.3 HG3 GLN 72 - QG1 VAL 76 far 0 48 0 - 7.7-8.1 HG3 GLN 72 - QG1 VAL 14 far 0 25 0 - 9.0-9.6 HB3 GLN 81 - QG1 VAL 14 far 0 30 0 - 9.1-10.2 HE2 LYS 13 - QG1 VAL 76 far 0 90 0 - 9.1-11.0 HG3 GLU 75 - QG1 VAL 14 far 0 53 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9929 from cnoeabs.peaks (2.37, 4.23, 68.56 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 75 + HB THR 74 OK 100 100 100 100 3.5-4.2 9930/2.1=91...(7) Violated in 0 structures by 0.00 A. Peak 9930 from cnoeabs.peaks (2.37, 0.96, 21.66 ppm; 4.63 A): 1 out of 11 assignments used, quality = 1.00: HG2 GLU 75 + QG2 THR 74 OK 100 100 100 100 3.8-4.3 2354/9938=80...(6) HB3 LEU 17 - QG1 VAL 14 far 0 52 0 - 6.2-6.9 HB2 GLN 81 - QG2 THR 74 far 0 96 0 - 7.2-8.9 HB2 GLN 81 - QG1 VAL 76 far 0 84 0 - 7.2-9.1 HG2 GLU 75 - QG1 VAL 76 far 0 90 0 - 7.4-7.6 HB3 LEU 17 - QG1 VAL 76 far 0 88 0 - 8.0-8.9 HB2 GLN 81 - QG1 VAL 14 far 0 48 0 - 8.7-10.4 HB2 GLU 101 - QG1 VAL 76 far 0 82 0 - 8.9-9.4 HB2 PHE 41 - QG1 VAL 14 far 0 50 0 - 9.1-10.1 HB2 PRO 100 - QG1 VAL 76 far 0 90 0 - 9.8-10.3 HG2 GLU 75 - QG1 VAL 14 far 0 54 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9938 from cnoeabs.peaks (0.96, 4.05, 59.39 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 74 + HA GLU 75 OK 100 100 100 100 3.4-3.6 9925=97, 7059/3.0=51...(15) QG1 VAL 76 - HA GLU 75 far 0 93 0 - 6.1-6.1 QG1 VAL 14 - HA GLU 75 far 0 98 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 9939 from cnoeabs.peaks (3.54, 4.05, 59.39 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: HA THR 74 + HA GLU 75 OK 99 100 100 100 4.7-4.8 3.2/9938=86, ~2344=47...(12) HA VAL 76 + HA GLU 75 OK 94 94 100 100 4.8-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 9940 from cnoeabs.peaks (3.53, 2.27, 29.55 ppm; 5.17 A): 2 out of 8 assignments used, quality = 1.00: HA VAL 76 + HB2 GLU 75 OK 100 100 100 100 4.1-4.2 9962=98, 2393/10501=91...(14) HA VAL 76 + HB3 GLU 75 OK 100 100 100 100 4.4-4.7 9962/1.8=96, ~10501=65...(15) HA THR 74 - HB2 GLU 75 far 0 93 0 - 5.9-6.0 HA THR 74 - HB3 GLU 75 far 0 93 0 - 6.6-6.6 HD2 PRO 43 - HB2 GLN 19 far 0 79 0 - 7.1-7.9 HA VAL 76 - HB3 GLN 72 far 0 87 0 - 8.4-8.8 HA THR 74 - HB3 GLN 72 far 0 77 0 - 8.4-8.5 HA ILE 67 - HB3 GLN 72 far 0 49 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 9942 from cnoeabs.peaks (4.18, 2.37, 36.10 ppm; 4.32 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 72 + HG2 GLU 75 OK 100 100 100 100 4.2-4.3 10922=100, 10923/1.8=97...(6) HA ALA 57 - HG2 GLU 54 far 0 71 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 9943 from cnoeabs.peaks (4.18, 2.59, 36.10 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 72 + HG3 GLU 75 OK 100 100 100 100 2.4-2.7 10923=98, 10922/1.8=62...(6) Violated in 0 structures by 0.00 A. Peak 9945 from cnoeabs.peaks (7.03, 2.59, 36.10 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.81: QE PHE 99 + HG3 GLU 75 OK 81 93 100 88 4.1-4.6 10851/3.0=31...(9) HE22 GLN 72 - HG3 GLU 75 far 0 75 0 - 6.6-7.0 HD21 ASN 68 - HG3 GLU 75 far 0 85 0 - 9.3-9.7 Violated in 2 structures by 0.00 A. Peak 9946 from cnoeabs.peaks (7.04, 2.37, 36.10 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.57: QE PHE 40 + HG2 GLU 54 OK 57 57 100 99 2.4-3.7 ~8337=49, 2.2/10764=42...(14) QE PHE 99 - HG2 GLU 75 far 0 99 0 - 4.3-4.9 H LYS 58 - HG2 GLU 54 far 0 59 0 - 7.8-8.5 HE22 GLN 72 - HG2 GLU 75 far 0 88 0 - 8.3-8.5 QD PHE 10 - HG2 GLU 54 far 0 79 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 9948 from cnoeabs.peaks (0.95, 2.59, 36.10 ppm; 4.76 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 74 + HG3 GLU 75 OK 99 99 100 100 4.3-4.7 9927=90, 9930/1.8=81...(10) QG1 VAL 76 - HG3 GLU 75 far 0 99 0 - 6.9-7.1 QG1 VAL 14 - HG3 GLU 75 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 9949 from cnoeabs.peaks (0.96, 2.37, 36.10 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.49: QG2 THR 37 + HG2 GLU 54 OK 49 50 100 98 2.0-2.9 8264=52, 9188/1.8=44...(12) QG2 THR 74 - HG2 GLU 75 far 0 100 0 - 3.8-4.3 QG1 VAL 25 - HG2 GLU 54 far 0 76 0 - 6.2-7.3 QG1 VAL 76 - HG2 GLU 75 far 0 88 0 - 7.4-7.6 HG3 LYS 52 - HG2 GLU 54 far 0 63 0 - 8.8-9.9 QG1 VAL 14 - HG2 GLU 75 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 9950 from cnoeabs.peaks (0.48, 3.52, 66.60 ppm; 5.14 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.92: QG2 VAL 14 + HA VAL 76 OK 92 92 100 100 4.6-5.1 9955/2393=94...(8) HG12 ILE 77 - HA THR 74 far 0 74 0 - 5.3-5.5 HG3 LYS 98 - HA VAL 76 far 0 100 0 - 5.3-9.1 QD2 LEU 51 - HA THR 74 far 0 83 0 - 5.9-6.4 HG12 ILE 77 - HA VAL 76 far 0 94 0 - 6.2-6.4 QG2 VAL 14 - HA THR 74 far 0 72 0 - 7.3-7.6 QD2 LEU 51 - HA VAL 76 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 9951 from cnoeabs.peaks (0.50, 1.85, 31.40 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 14 + HB VAL 76 OK 100 100 100 100 3.1-3.4 8091=99, 10854/2.1=93...(13) HG12 ILE 77 - HB VAL 76 far 5 100 5 - 4.2-4.4 QD2 LEU 51 - HB VAL 76 far 0 93 0 - 6.6-7.0 HG3 LYS 98 - HB VAL 76 far 0 91 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 9952 from cnoeabs.peaks (0.63, 1.85, 31.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 12 + HB VAL 76 OK 99 100 100 99 3.4-3.8 8072/2.1=85, 8074/2.1=63...(7) QD1 LEU 83 - HB VAL 76 far 0 87 0 - 8.0-9.0 QD1 ILE 90 - HB VAL 76 far 0 68 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 9953 from cnoeabs.peaks (0.82, 1.85, 31.40 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.91: QG2 ILE 23 + HB VAL 76 OK 86 92 100 94 3.4-3.9 10929/2.1=71...(3) QG2 VAL 102 + HB VAL 76 OK 38 96 40 100 4.0-4.4 10211/2.1=87, ~8505=65...(7) QD1 LEU 12 - HB VAL 76 far 0 88 0 - 4.9-5.6 QG2 VAL 25 - HB VAL 76 far 0 87 0 - 7.6-8.0 QD1 LEU 51 - HB VAL 76 far 0 70 0 - 8.8-9.3 QG2 ILE 11 - HB VAL 76 far 0 81 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 9955 from cnoeabs.peaks (0.49, 0.29, 21.33 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.99: QG2 VAL 14 + QG2 VAL 76 OK 99 99 100 100 2.1-2.8 10854=99, 8527/8505=54...(13) QD2 LEU 51 - QD2 LEU 55 far 0 57 0 - 4.2-5.0 HG3 LYS 98 - QG2 VAL 76 far 0 95 0 - 4.9-8.1 HG12 ILE 77 - QG2 VAL 76 far 0 99 0 - 5.6-5.7 QD2 LEU 51 - QG2 VAL 76 far 0 96 0 - 6.2-6.6 HB2 LYS 52 - QD2 LEU 55 far 0 54 0 - 6.7-7.6 QG2 VAL 14 - QD2 LEU 55 far 0 60 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 9956 from cnoeabs.peaks (0.60, 0.94, 21.61 ppm; 3.91 A increased from 3.47 A): 1 out of 8 assignments used, quality = 0.79: QD2 LEU 12 + QG1 VAL 76 OK 79 84 95 99 3.6-4.0 8072/2.1=74, 8074=72...(7) QD1 ILE 77 - QG2 THR 74 far 0 83 0 - 4.4-4.6 QD1 ILE 77 - QG1 VAL 76 far 0 96 0 - 4.6-4.9 QD1 LEU 83 - QG1 VAL 76 far 0 100 0 - 5.3-6.1 QD2 LEU 83 - QG1 VAL 76 far 0 59 0 - 6.6-7.1 QD2 LEU 12 - QG2 THR 74 far 0 70 0 - 6.8-7.0 QD1 LEU 83 - QG2 THR 74 far 0 90 0 - 9.7-10.5 QD2 LEU 83 - QG2 THR 74 far 0 48 0 - 9.7-10.4 Violated in 3 structures by 0.01 A. Peak 9957 from cnoeabs.peaks (1.54, 1.85, 31.40 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.93: QB ALA 73 + HB VAL 76 OK 88 98 90 100 4.1-4.4 2.1/2399=85, 9904/2.1=55...(9) HG13 ILE 77 + HB VAL 76 OK 42 65 100 64 3.1-3.1 4.9/7091=45, ~9977=23, ~9909=15 HG LEU 12 - HB VAL 76 far 0 99 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 9958 from cnoeabs.peaks (1.52, 0.29, 21.33 ppm; 4.45 A increased from 4.19 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 73 + QG2 VAL 76 OK 100 100 100 100 4.1-4.4 2.1/9960=91, 9904=71...(11) HB3 LYS 58 + QD2 LEU 55 OK 36 44 100 82 4.0-4.4 11180/3.1=57...(9) HG LEU 12 - QG2 VAL 76 far 10 100 10 - 4.4-4.8 QB ALA 73 - QD2 LEU 55 far 0 63 0 - 6.6-7.1 HG LEU 12 - QD2 LEU 55 far 0 63 0 - 8.1-8.8 HB3 LEU 83 - QG2 VAL 76 far 0 73 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 9959 from cnoeabs.peaks (3.80, 0.94, 21.61 ppm; 4.69 A increased from 4.17 A): 2 out of 11 assignments used, quality = 0.98: HA ALA 73 + QG1 VAL 76 OK 98 98 100 100 4.3-4.5 9905=97, 2326/2.1=90...(13) HB2 PHE 79 + QG1 VAL 76 OK 30 99 30 100 4.4-5.2 2397/3.2=76, ~2398=55...(11) HA TRP 80 - QG1 VAL 76 far 0 82 0 - 5.1-5.6 HB3 TRP 16 - QG1 VAL 76 far 0 92 0 - 5.9-6.4 HA ALA 73 - QG2 THR 74 far 0 85 0 - 6.1-6.1 HB2 PHE 79 - QG2 THR 74 far 0 88 0 - 6.9-7.5 HA LYS 98 - QG1 VAL 76 far 0 98 0 - 8.3-8.9 HB3 SER 105 - QG1 VAL 76 far 0 97 0 - 8.4-9.5 HB2 SER 105 - QG1 VAL 76 far 0 98 0 - 8.9-10.6 HA3 GLY 97 - QG1 VAL 76 far 0 77 0 - 9.4-10.4 HA TRP 80 - QG2 THR 74 far 0 69 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9960 from cnoeabs.peaks (3.81, 0.29, 21.33 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 73 + QG2 VAL 76 OK 100 100 100 100 2.7-3.3 9903=72, 2399/2.1=64...(13) HB2 PHE 79 - QG2 VAL 76 far 0 88 0 - 4.7-5.3 HA LYS 98 - QG2 VAL 76 far 0 100 0 - 7.2-7.7 HB3 TRP 16 - QG2 VAL 76 far 0 70 0 - 7.7-8.3 HA ALA 73 - QD2 LEU 55 far 0 63 0 - 9.5-10.2 HB3 SER 105 - QG2 VAL 76 far 0 100 0 - 9.7-10.8 HB2 SER 105 - QG2 VAL 76 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 9961 from cnoeabs.peaks (4.20, 0.29, 21.33 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.94: HA GLN 72 + QG2 VAL 76 OK 94 94 100 100 4.1-4.5 9883=82, 9878/8072=67...(8) HB THR 74 - QG2 VAL 76 far 0 75 0 - 6.2-6.5 HA ALA 57 - QD2 LEU 55 far 0 43 0 - 7.4-7.6 HA ALA 62 - QD2 LEU 55 far 0 60 0 - 7.9-8.4 HA HIS 59 - QD2 LEU 55 far 0 58 0 - 8.0-8.4 HA ALA 47 - QD2 LEU 55 far 0 39 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 9962 from cnoeabs.peaks (2.26, 3.52, 66.60 ppm; 4.28 A): 1 out of 11 assignments used, quality = 0.98: HB2 GLU 75 + HA VAL 76 OK 98 99 100 99 4.1-4.2 10501/2393=73...(15) HB3 GLU 75 - HA VAL 76 far 0 98 0 - 4.4-4.7 HB2 GLU 75 - HA THR 74 far 0 80 0 - 5.9-6.0 HB3 GLU 75 - HA THR 74 far 0 80 0 - 6.6-6.6 HG2 GLN 72 - HA THR 74 far 0 50 0 - 7.4-7.5 HG2 GLN 72 - HA VAL 76 far 0 68 0 - 7.9-8.2 HB3 GLN 72 - HA VAL 76 far 0 93 0 - 8.4-8.8 HB3 GLN 72 - HA THR 74 far 0 73 0 - 8.4-8.5 HG2 GLN 96 - HA VAL 76 far 0 100 0 - 8.7-10.7 HB3 GLN 49 - HA THR 74 far 0 82 0 - 9.5-10.2 HG3 GLU 101 - HA VAL 76 far 0 87 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 9963 from cnoeabs.peaks (2.24, 1.85, 31.40 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLU 75 - HB VAL 76 far 0 82 0 - 4.8-5.0 HB3 GLU 75 - HB VAL 76 far 0 81 0 - 6.0-6.2 HB3 GLN 72 - HB VAL 76 far 0 68 0 - 7.4-7.9 HG2 GLN 96 - HB VAL 76 far 0 90 0 - 9.6-11.5 Violated in 20 structures by 0.74 A. Peak 9965 from cnoeabs.peaks (8.87, 0.29, 21.33 ppm; 6.00 A increased from 4.80 A): 2 out of 7 assignments used, quality = 1.00: H GLU 101 + QG2 VAL 76 OK 98 99 100 100 5.7-6.0 8525/10211=85...(6) H TRP 80 + QG2 VAL 76 OK 95 95 100 100 5.6-5.9 10001/2.1=91...(4) H LYS 13 - QG2 VAL 76 far 0 98 0 - 6.4-6.9 H LEU 15 - QG2 VAL 76 far 0 81 0 - 6.8-7.4 H LYS 13 - QD2 LEU 55 far 0 59 0 - 7.8-8.4 H SER 105 - QG2 VAL 76 far 0 100 0 - 7.9-8.7 H ALA 64 - QD2 LEU 55 far 0 55 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 9966 from cnoeabs.peaks (7.51, -0.33, 14.52 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.96: HZ2 TRP 42 + QG2 ILE 77 OK 96 100 100 97 2.5-2.9 10817=62, 2.8/10790=55...(8) H GLU 75 - QG2 ILE 77 far 0 82 0 - 6.4-6.6 H LEU 83 - QG2 ILE 77 far 0 94 0 - 7.7-8.1 HZ2 TRP 16 - QG2 ILE 77 far 0 65 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 9967 from cnoeabs.peaks (6.83, -0.33, 14.52 ppm; 5.77 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 42 + QG2 ILE 77 OK 100 100 100 100 3.9-4.3 10717=88, 2.6/10790=71...(9) HZ2 TRP 80 - QG2 ILE 77 far 0 88 0 - 7.2-7.8 HZ PHE 104 - QG2 ILE 77 far 0 82 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 9968 from cnoeabs.peaks (8.16, 0.58, 13.39 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.96: HE3 TRP 42 + QD1 ILE 77 OK 96 100 100 96 4.7-4.9 9282/10789=67...(4) H PHE 79 - QD1 ILE 77 far 0 100 0 - 6.5-6.7 H LEU 70 - QD1 ILE 77 far 0 98 0 - 8.1-8.3 Violated in 4 structures by 0.00 A. Peak 9969 from cnoeabs.peaks (7.30, 0.58, 13.39 ppm; 5.56 A increased from 4.45 A): 1 out of 8 assignments used, quality = 0.68: HZ3 TRP 42 + QD1 ILE 77 OK 68 71 100 95 5.3-5.6 2.5/9968=86, 6.4/8508=46...(4) HH2 TRP 42 - QD1 ILE 77 far 12 82 15 - 5.6-5.8 HE3 TRP 48 - QD1 ILE 77 far 8 75 10 - 5.6-6.2 HE3 TRP 80 - QD1 ILE 77 far 0 100 0 - 6.5-6.9 HZ2 TRP 48 - QD1 ILE 77 far 0 95 0 - 7.1-7.6 HE22 GLN 81 - QD1 ILE 77 far 0 77 0 - 7.6-11.1 QE PHE 104 - QD1 ILE 77 far 0 99 0 - 7.8-8.6 QD PHE 99 - QD1 ILE 77 far 0 100 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 9972 from cnoeabs.peaks (0.30, -0.33, 14.52 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + QG2 ILE 77 OK 100 100 100 100 3.2-3.7 8865=97, 8119/3.1=67...(12) QG2 VAL 76 - QG2 ILE 77 far 0 99 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 9974 from cnoeabs.peaks (0.30, 0.50, 29.37 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 21 + HG12 ILE 77 OK 100 100 100 100 3.4-3.7 8119=100, 9976/2.1=75...(7) QG2 VAL 76 - HG12 ILE 77 far 0 99 0 - 5.6-5.7 Violated in 0 structures by 0.00 A. Peak 9975 from cnoeabs.peaks (0.77, 0.50, 29.37 ppm; 5.11 A): 2 out of 2 assignments used, quality = 0.98: QD1 ILE 23 + HG12 ILE 77 OK 92 92 100 100 3.4-4.0 8546/2.1=92, ~10074=73...(12) QG2 ILE 23 + HG12 ILE 77 OK 79 79 100 100 2.4-2.7 ~8546=66, 8141/8119=58...(14) Violated in 0 structures by 0.00 A. Peak 9976 from cnoeabs.peaks (0.31, 0.58, 13.39 ppm; 4.61 A increased from 3.69 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 21 + QD1 ILE 77 OK 100 100 100 100 4.3-4.6 8119/2.1=93...(8) QG2 VAL 76 - QD1 ILE 77 far 0 98 0 - 5.3-5.4 QD2 LEU 55 - QD1 ILE 77 far 0 87 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 9977 from cnoeabs.peaks (0.93, 0.58, 13.39 ppm; 4.82 A increased from 4.06 A): 2 out of 7 assignments used, quality = 0.99: QG1 VAL 76 + QD1 ILE 77 OK 97 99 100 98 4.6-4.9 2417/7099=75...(8) QG2 THR 74 + QD1 ILE 77 OK 76 77 100 99 4.4-4.6 3.2/8497=82, ~2338=38...(10) QG1 VAL 14 - QD1 ILE 77 far 0 96 0 - 5.2-5.7 HG3 LYS 52 - QD1 ILE 77 far 0 99 0 - 7.9-9.2 HB2 LEU 15 - QD1 ILE 77 far 0 85 0 - 9.1-9.6 QG2 ILE 67 - QD1 ILE 77 far 0 73 0 - 9.5-9.8 QG2 VAL 103 - QD1 ILE 77 far 0 63 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 9978 from cnoeabs.peaks (3.82, 0.58, 13.39 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 73 + QD1 ILE 77 OK 91 100 100 91 4.0-4.4 10495/8546=61...(5) HB2 PHE 79 - QD1 ILE 77 far 0 82 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 9979 from cnoeabs.peaks (3.54, -0.33, 14.52 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HA THR 74 + QG2 ILE 77 OK 100 100 100 100 4.2-4.4 2338/2.1=89, 9907=84...(10) HA PRO 43 - QG2 ILE 77 far 0 82 0 - 4.9-5.1 HA TRP 48 - QG2 ILE 77 far 0 59 0 - 5.5-5.9 HA VAL 76 - QG2 ILE 77 far 0 90 0 - 6.1-6.2 HD2 PRO 43 - QG2 ILE 77 far 0 98 0 - 6.9-7.0 Violated in 1 structures by 0.00 A. Peak 9981 from cnoeabs.peaks (4.38, -0.33, 14.52 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: HA ASN 78 + QG2 ILE 77 OK 99 100 100 99 3.5-3.6 8516=97, ~7109=49...(4) HA ASP 82 - QG2 ILE 77 far 0 68 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 9983 from cnoeabs.peaks (0.95, 3.40, 66.01 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 76 + HA ILE 77 OK 99 100 100 100 3.4-3.7 2417/3.0=77...(11) QG1 VAL 14 - HA ILE 77 far 0 100 0 - 4.8-5.4 QG2 THR 74 - HA ILE 77 far 0 97 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 9985 from cnoeabs.peaks (9.45, 4.38, 55.64 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.94: H GLN 81 + HA ASN 78 OK 94 100 100 94 3.5-3.9 4.0/9989=67, 9996/3.6=53...(5) Violated in 0 structures by 0.00 A. Peak 9989 from cnoeabs.peaks (2.66, 4.38, 55.64 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.51: HB3 GLN 81 + HA ASN 78 OK 51 77 95 69 2.6-4.2 4.0/9985=39, 10610=36 HB2 ASP 82 - HA ASN 78 far 0 93 0 - 5.1-7.3 HE2 LYS 84 - HA ASN 78 far 0 65 0 - 9.2-12.5 Violated in 2 structures by 0.01 A. Peak 9990 from cnoeabs.peaks (0.95, 2.84, 37.16 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 74 + HB2 ASN 78 OK 99 99 100 100 3.5-4.9 9926/1.8=93, 8482/3.5=93...(6) QG1 VAL 76 - HB2 ASN 78 far 0 99 0 - 6.3-7.6 QG1 VAL 14 - HB2 ASN 78 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 9991 from cnoeabs.peaks (0.96, 2.90, 37.16 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 74 + HB3 ASN 78 OK 100 100 100 100 3.5-4.5 9926=99, 8482/3.5=90...(9) QG1 VAL 76 - HB3 ASN 78 far 0 96 0 - 6.1-7.5 QG1 VAL 14 - HB3 ASN 78 far 0 99 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 9992 from cnoeabs.peaks (6.94, 3.67, 40.05 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 99 + HB3 PHE 79 OK 100 100 100 100 2.5-3.6 8517/1.8=65...(12) H LEU 17 - HB3 PHE 79 far 0 97 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 9997 from cnoeabs.peaks (1.56, 3.77, 62.23 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 83 + HA TRP 80 OK 99 99 100 100 3.2-4.1 3.1/10004=79...(7) HG13 ILE 77 - HA TRP 80 far 0 99 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 9998 from cnoeabs.peaks (1.35, 3.77, 62.23 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 83 + HA TRP 80 OK 100 100 100 100 2.2-2.6 2.1/10004=91...(10) HG3 LYS 84 - HA TRP 80 far 0 92 0 - 5.6-9.0 HD3 LYS 84 - HA TRP 80 far 0 96 0 - 5.7-8.3 HB2 LYS 88 - HA TRP 80 far 0 65 0 - 7.5-8.4 HG3 LYS 88 - HA TRP 80 far 0 70 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 9999 from cnoeabs.peaks (1.24, 3.77, 62.23 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 83 + HA TRP 80 OK 100 100 100 100 4.5-5.2 1.8/9997=92...(7) HG2 LYS 84 - HA TRP 80 poor 20 65 30 - 4.8-8.8 Violated in 1 structures by 0.00 A. Peak 10004 from cnoeabs.peaks (0.60, 3.77, 62.23 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 83 + HA TRP 80 OK 100 100 100 100 2.0-2.7 10576=77, 2.1/10580=54...(10) QD2 LEU 83 - HA TRP 80 far 0 59 0 - 3.7-4.0 QD1 ILE 77 - HA TRP 80 far 0 96 0 - 8.3-8.7 QD2 LEU 12 - HA TRP 80 far 0 84 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 10006 from cnoeabs.peaks (7.67, 3.77, 62.23 ppm; 4.46 A increased from 4.20 A): 1 out of 5 assignments used, quality = 0.97: * QD PHE 79 + HA TRP 80 OK 97 98 100 100 3.5-4.5 7160/2.9=68...(13) H LYS 84 - HA TRP 80 far 0 96 0 - 4.7-5.4 HE3 TRP 16 - HA TRP 80 far 0 100 0 - 6.2-6.8 HD21 ASN 20 - HA TRP 80 far 0 59 0 - 9.3-12.2 H GLU 94 - HA TRP 80 far 0 82 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 10007 from cnoeabs.peaks (7.47, 3.77, 62.23 ppm; 4.04 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.94: * HZ2 TRP 16 + HA TRP 80 OK 94 100 95 99 3.3-4.2 2.5/10008=75...(10) HZ3 TRP 16 - HA TRP 80 far 0 87 0 - 4.3-4.9 HE22 GLN 89 - HA TRP 80 far 0 70 0 - 8.1-14.7 Violated in 3 structures by 0.02 A. Peak 10008 from cnoeabs.peaks (7.35, 3.77, 62.23 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.96: * HH2 TRP 16 + HA TRP 80 OK 96 100 100 96 2.5-3.4 2.5/10007=54, 10296=46...(9) HE22 GLN 81 - HA TRP 80 far 0 94 0 - 7.9-10.2 HZ3 TRP 42 - HA TRP 80 far 0 96 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10010 from cnoeabs.peaks (2.52, 2.90, 37.51 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 86 + HB2 ASN 85 OK 97 98 100 99 3.2-5.2 7501/7493=79...(6) HG3 GLN 81 - HB2 ASN 85 poor 18 92 20 - 4.5-7.9 HG3 GLN 81 - HB3 ASN 78 far 7 67 10 - 4.8-8.9 HG3 GLN 86 - HB3 ASN 78 far 0 75 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10011 from cnoeabs.peaks (2.28, 2.90, 37.51 ppm; 5.12 A): 2 out of 5 assignments used, quality = 0.80: HB3 GLU 75 + HB3 ASN 78 OK 68 75 90 100 4.4-5.7 3.0/2359=88, ~2358=61...(10) HG2 GLN 86 + HB2 ASN 85 OK 37 100 40 94 4.4-6.4 1.8/10010=76...(3) HB2 GLU 75 - HB3 ASN 78 poor 19 75 25 - 5.2-6.7 HB2 GLN 86 - HB2 ASN 85 far 0 95 0 - 5.6-7.4 HG2 GLN 89 - HB2 ASN 85 far 0 65 0 - 9.7-15.5 Violated in 1 structures by 0.01 A. Peak 10018 from cnoeabs.peaks (8.78, 2.50, 34.08 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.97: H ASN 85 + HG3 GLN 86 OK 96 98 100 99 4.2-4.6 7491/7501=85...(6) H ASN 85 + HG3 GLN 81 OK 21 92 60 37 4.4-7.3 5.6/10013=14...(3) H ILE 90 - HG3 GLN 86 far 0 99 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 10022 from cnoeabs.peaks (2.88, 2.27, 29.86 ppm; 4.96 A): 3 out of 5 assignments used, quality = 1.00: HE3 LYS 88 + HB2 GLN 86 OK 100 100 100 100 3.6-4.5 1.8/10083=100...(18) HE2 LYS 88 + HB2 GLN 86 OK 100 100 100 100 2.2-3.3 10083=100, 3484/10081=89...(17) HB3 ASN 78 + HB3 GLU 75 OK 66 74 90 99 4.4-5.7 2359/3.0=72, ~2358=58...(10) HB3 ASN 78 - HB2 GLU 75 far 0 74 0 - 5.2-6.7 HB2 ASN 85 - HB2 GLN 86 far 0 96 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 10023 from cnoeabs.peaks (3.67, 2.27, 29.86 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.96: HA LEU 83 + HB2 GLN 86 OK 96 96 100 100 3.7-4.2 10532=91, 10025/1.8=74...(15) HB3 PHE 79 - HB3 GLU 75 far 0 84 0 - 5.5-6.3 HB3 PHE 79 - HB2 GLU 75 far 0 85 0 - 6.0-6.8 HA GLN 96 - HB2 GLU 75 far 0 66 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 10025 from cnoeabs.peaks (3.69, 1.83, 29.86 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 83 + HB3 GLN 86 OK 100 100 100 100 2.3-2.7 10532/1.8=83...(14) HB3 PHE 79 - HB3 GLN 86 far 0 88 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10026 from cnoeabs.peaks (3.67, 2.50, 34.08 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 83 + HG3 GLN 86 OK 90 91 100 99 4.2-4.8 10023/3.0=69...(8) HB3 PHE 79 - HG3 GLN 81 far 0 96 0 - 6.1-9.4 HA LEU 83 - HG3 GLN 81 far 0 84 0 - 7.3-9.3 HB3 PHE 79 - HG3 GLN 86 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10027 from cnoeabs.peaks (2.90, 2.50, 34.08 ppm; 4.94 A increased from 4.65 A): 3 out of 6 assignments used, quality = 0.99: HB2 ASN 85 + HG3 GLN 86 OK 94 100 95 99 3.2-5.2 10010=78, 7493/7501=72...(6) HE2 LYS 88 + HG3 GLN 86 OK 78 92 85 100 4.2-5.2 10083/3.0=88...(13) HE3 LYS 88 + HG3 GLN 86 OK 43 96 45 100 4.6-5.5 ~10083=67, 3.8/10042=46...(14) HB2 ASN 85 - HG3 GLN 81 far 14 96 15 - 4.5-7.9 HB3 ASN 78 - HG3 GLN 81 far 10 96 10 - 4.8-8.9 HB3 ASN 78 - HG3 GLN 86 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10028 from cnoeabs.peaks (2.89, 1.83, 29.86 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 88 + HB3 GLN 86 OK 98 98 100 100 3.0-4.0 10083/1.8=98...(17) HE3 LYS 88 + HB3 GLN 86 OK 94 99 95 100 3.8-4.6 3486/10088=80, ~10083=76...(19) HB2 ASN 85 - HB3 GLN 86 far 5 99 5 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 10037 from cnoeabs.peaks (1.33, 2.27, 29.86 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 88 + HB2 GLN 86 OK 99 99 100 100 2.0-2.5 10081=99, 3484/10083=85...(20) HB3 LYS 98 - HB3 GLU 75 far 0 73 0 - 6.3-7.9 HB3 LYS 98 - HB2 GLU 75 far 0 73 0 - 6.7-8.0 HG LEU 83 - HB2 GLN 86 far 0 91 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 10038 from cnoeabs.peaks (1.33, 1.83, 29.86 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.98: HG3 LYS 88 + HB3 GLN 86 OK 98 98 100 100 2.0-3.0 10086=96, 10081/1.8=84...(20) HG LEU 83 - HB3 GLN 86 far 0 94 0 - 5.4-5.7 HD3 LYS 84 - HB3 GLN 86 far 0 61 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 10039 from cnoeabs.peaks (0.56, 1.83, 29.86 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HB3 GLN 86 OK 100 100 100 100 3.4-3.9 10566=100, 10567/1.8=81...(11) QD1 LEU 83 - HB3 GLN 86 far 0 61 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 10040 from cnoeabs.peaks (1.34, 2.29, 34.08 ppm; 5.10 A): 1 out of 11 assignments used, quality = 0.91: HG3 LYS 88 + HG2 GLN 86 OK 91 91 100 100 4.3-4.8 10038/3.0=81...(15) QB ALA 93 - HG2 GLN 96 far 0 61 0 - 5.4-6.5 HG LEU 83 - HG2 GLN 89 far 0 56 0 - 6.2-10.7 HG3 LYS 88 - HG2 GLN 89 far 0 48 0 - 6.4-9.2 HB3 LYS 98 - HG2 GLN 96 far 0 58 0 - 6.9-7.9 HD3 LYS 84 - HG2 GLN 89 far 0 39 0 - 6.9-12.6 HG3 LYS 84 - HG2 GLN 89 far 0 35 0 - 7.1-13.0 HG LEU 83 - HG2 GLN 86 far 0 99 0 - 7.9-8.3 HG3 LYS 84 - HG2 GLN 86 far 0 71 0 - 9.1-10.7 HB2 LYS 13 - HG2 GLN 72 far 0 45 0 - 9.2-9.4 QB ALA 93 - HG2 GLN 89 far 0 38 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 10042 from cnoeabs.peaks (1.35, 2.50, 34.08 ppm; 5.49 A): 1 out of 8 assignments used, quality = 0.85: HG3 LYS 88 + HG3 GLN 86 OK 85 85 100 100 4.3-5.1 10040/1.8=89...(18) HD3 LYS 84 - HG3 GLN 81 far 12 79 15 - 4.9-9.2 HG3 LYS 84 - HG3 GLN 81 poor 9 72 60 22 3.5-9.3 ~3236=21 HG LEU 83 - HG3 GLN 81 far 0 96 0 - 6.4-8.5 HG LEU 83 - HG3 GLN 86 far 0 100 0 - 6.7-7.1 HG3 LYS 84 - HG3 GLN 86 far 0 79 0 - 7.7-9.1 HD3 LYS 84 - HG3 GLN 86 far 0 85 0 - 8.7-10.7 HG3 LYS 88 - HG3 GLN 81 far 0 79 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 10052 from cnoeabs.peaks (3.80, 4.28, 53.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.80: HA LYS 84 + HA ASN 87 OK 80 100 100 80 3.7-4.1 10051/7530=65...(3) HA TRP 80 - HA ASN 87 far 0 82 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 10058 from cnoeabs.peaks (2.28, 3.11, 36.95 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.87: HB3 GLN 72 + HB3 ASN 71 OK 87 98 100 88 4.4-4.6 6998/6993=88 HG2 GLN 89 - HB3 ASN 87 lone 0 73 30 1 3.3-9.1 HG2 GLN 72 - HB3 ASN 71 far 0 92 0 - 5.7-5.9 HB2 GLN 86 - HB3 ASN 87 far 0 98 0 - 6.1-6.6 HB2 GLU 75 - HB3 ASN 71 far 0 97 0 - 7.3-7.7 HG2 GLN 86 - HB3 ASN 87 far 0 100 0 - 7.8-8.2 HB3 GLU 75 - HB3 ASN 71 far 0 97 0 - 8.3-8.6 HG3 GLU 101 - HB3 ASN 71 far 0 98 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 10061 from cnoeabs.peaks (3.68, 1.39, 35.33 ppm; 4.63 A increased from 4.35 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 83 + HB2 LYS 88 OK 100 100 100 100 3.8-4.4 10063/1.8=86...(16) HB3 PHE 79 - HB2 LYS 88 far 0 96 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10062 from cnoeabs.peaks (4.27, 1.69, 35.33 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.88: HA ALA 24 + HB VAL 25 OK 84 84 100 100 4.5-4.5 8148/2.1=91, 3.6/6306=76...(10) HA ASN 87 + HB3 LYS 88 OK 24 99 25 97 4.9-5.1 3376/3413=86...(3) HA GLN 86 - HB3 LYS 88 far 0 65 0 - 5.8-6.6 HA SER 38 - HB VAL 25 far 0 65 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 10063 from cnoeabs.peaks (3.69, 1.69, 35.33 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 83 + HB3 LYS 88 OK 100 100 100 100 2.1-2.9 10579/10565=84...(16) HA LEU 55 - HB VAL 25 far 0 84 0 - 6.7-7.2 HB3 SER 38 - HB VAL 25 far 0 90 0 - 8.1-8.7 HB3 PHE 79 - HB3 LYS 88 far 0 88 0 - 8.5-9.1 HA GLN 50 - HB VAL 25 far 0 91 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 10064 from cnoeabs.peaks (3.69, 1.20, 24.94 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 83 + HG2 LYS 88 OK 100 100 100 100 4.0-5.1 10063/3.0=95...(15) HA GLN 50 - HG13 ILE 23 far 0 42 0 - 8.6-9.0 HB3 SER 38 - HG13 ILE 23 far 0 40 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10066 from cnoeabs.peaks (3.69, 1.52, 28.76 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 83 + HD2 LYS 88 OK 100 100 100 100 2.7-3.6 10579/10564=72...(14) HA LEU 83 + HD3 LYS 88 OK 25 100 25 99 3.9-5.2 10063/3.7=61...(12) HB3 PHE 79 - HD2 LYS 88 far 0 88 0 - 7.2-8.3 HB3 PHE 79 - HD3 LYS 88 far 0 88 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 10067 from cnoeabs.peaks (3.69, 2.88, 41.89 ppm; 4.91 A increased from 4.62 A): 3 out of 8 assignments used, quality = 0.99: HA LEU 83 + HE3 LYS 88 OK 90 100 90 100 4.6-5.2 10536/10578=85...(13) HA LEU 83 + HE2 LYS 88 OK 74 99 75 100 4.4-5.1 10532/10083=64...(12) HA LEU 55 + HE2 LYS 58 OK 53 53 100 100 3.6-4.7 9565/3.0=72...(14) HB3 PHE 79 - HE3 LYS 88 far 0 82 0 - 8.0-9.2 HB3 PHE 79 - HE2 LYS 88 far 0 82 0 - 9.4-10.4 HB3 SER 38 - HE2 LYS 58 far 0 56 0 - 9.4-9.9 HD2 PRO 35 - HE2 LYS 58 far 0 57 0 - 9.8-11.7 HA GLN 50 - HE2 LYS 58 far 0 57 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 10071 from cnoeabs.peaks (0.55, 4.50, 54.47 ppm; 4.74 A increased from 4.21 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 83 + HA LYS 88 OK 96 96 100 100 4.4-4.7 10073/3.0=90, 10581=88...(15) Violated in 2 structures by 0.00 A. Peak 10072 from cnoeabs.peaks (0.55, 1.39, 35.33 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 83 + HB2 LYS 88 OK 96 96 100 100 2.3-3.1 10565/1.8=80...(15) Violated in 0 structures by 0.00 A. Peak 10073 from cnoeabs.peaks (0.55, 1.69, 35.33 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 83 + HB3 LYS 88 OK 96 96 100 100 1.9-2.3 10565=96, 10072/1.8=62...(16) QD1 ILE 77 - HB VAL 25 far 0 53 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 10074 from cnoeabs.peaks (0.57, 1.20, 24.94 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.34: QD1 ILE 77 + HG13 ILE 23 OK 34 39 95 92 3.2-3.8 8512/2.1=49, 8513/1.8=44...(9) QD2 LEU 83 - HG2 LYS 88 far 0 100 0 - 3.8-4.2 QD1 LEU 83 - HG2 LYS 88 far 0 70 0 - 5.5-6.1 Violated in 4 structures by 0.01 A. Peak 10075 from cnoeabs.peaks (0.56, 1.32, 24.94 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 83 + HG3 LYS 88 OK 95 100 95 100 2.8-3.7 10565/3.0=66...(17) Violated in 2 structures by 0.01 A. Peak 10076 from cnoeabs.peaks (0.79, 1.32, 24.94 ppm; 4.73 A increased from 4.20 A): 1 out of 1 assignment used, quality = 0.93: QG2 ILE 90 + HG3 LYS 88 OK 93 98 95 100 4.2-5.0 8931/3.0=92...(11) Violated in 1 structures by 0.02 A. Peak 10077 from cnoeabs.peaks (1.84, 1.39, 35.33 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLN 86 + HB2 LYS 88 OK 100 100 100 100 4.8-5.2 10087/1.8=94...(16) HB2 GLN 89 - HB2 LYS 88 far 4 90 5 - 5.1-6.5 Violated in 0 structures by 0.00 A. Peak 10078 from cnoeabs.peaks (2.26, 1.39, 35.33 ppm; 5.45 A increased from 4.85 A): 1 out of 5 assignments used, quality = 1.00: HB2 GLN 86 + HB2 LYS 88 OK 100 100 100 100 4.8-5.3 10079/1.8=93...(16) HG2 GLN 89 - HB2 LYS 88 poor 20 98 20 - 5.0-7.8 HG3 GLN 89 - HB2 LYS 88 poor 18 90 20 - 4.9-7.5 HG2 GLN 86 - HB2 LYS 88 far 0 82 0 - 7.1-7.6 HG3 GLU 94 - HB2 LYS 88 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 10079 from cnoeabs.peaks (2.25, 1.69, 35.33 ppm; 4.74 A increased from 4.47 A): 1 out of 6 assignments used, quality = 0.96: HB2 GLN 86 + HB3 LYS 88 OK 96 96 100 100 3.9-4.7 1.8/10087=93...(16) HG3 GLN 89 - HB3 LYS 88 far 5 97 5 - 4.7-7.4 HG2 GLN 89 - HB3 LYS 88 far 0 100 0 - 5.1-7.9 HG2 GLN 86 - HB3 LYS 88 far 0 68 0 - 6.0-6.9 HG3 GLU 54 - HB VAL 25 far 0 90 0 - 7.1-8.0 HG3 GLU 94 - HB3 LYS 88 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 10080 from cnoeabs.peaks (2.27, 1.20, 24.94 ppm; 4.26 A): 1 out of 8 assignments used, quality = 0.99: HB2 GLN 86 + HG2 LYS 88 OK 99 99 100 100 2.5-4.1 10081/1.8=86...(17) HG2 GLN 86 - HG2 LYS 88 far 0 99 0 - 4.7-6.3 HG2 GLN 89 - HG2 LYS 88 far 0 81 0 - 5.4-9.2 HG3 GLN 89 - HG2 LYS 88 far 0 61 0 - 6.0-9.1 HG3 GLU 94 - HG2 LYS 88 far 0 91 0 - 9.0-10.4 HG3 GLU 54 - HG13 ILE 23 far 0 42 0 - 9.4-10.3 HG2 GLN 72 - HG13 ILE 23 far 0 37 0 - 9.4-9.8 HB3 GLN 49 - HG13 ILE 23 far 0 34 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10081 from cnoeabs.peaks (2.27, 1.32, 24.94 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HB2 GLN 86 + HG3 LYS 88 OK 100 100 100 100 2.0-2.5 10083/3484=70...(20) HG2 GLN 86 - HG3 LYS 88 far 0 93 0 - 4.3-4.8 HG3 GLN 89 - HG3 LYS 88 far 0 77 0 - 6.1-9.1 HG2 GLN 89 - HG3 LYS 88 far 0 92 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 10082 from cnoeabs.peaks (2.26, 1.52, 28.76 ppm; 4.47 A increased from 3.97 A): 1 out of 10 assignments used, quality = 1.00: HB2 GLN 86 + HD2 LYS 88 OK 100 100 100 100 3.5-4.3 10668=99, 1.8/10088=88...(21) HB2 GLN 86 - HD3 LYS 88 far 0 100 0 - 4.6-5.0 HG2 GLN 86 - HD2 LYS 88 far 0 82 0 - 5.2-5.9 HG2 GLN 86 - HD3 LYS 88 far 0 82 0 - 6.4-6.9 HG2 GLN 89 - HD3 LYS 88 far 0 98 0 - 6.7-9.9 HG3 GLN 89 - HD2 LYS 88 far 0 90 0 - 7.0-10.1 HG3 GLN 89 - HD3 LYS 88 far 0 90 0 - 7.1-9.8 HG2 GLN 89 - HD2 LYS 88 far 0 98 0 - 7.3-10.5 HG3 GLU 94 - HD3 LYS 88 far 0 100 0 - 7.5-8.5 HG3 GLU 94 - HD2 LYS 88 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 10083 from cnoeabs.peaks (2.26, 2.88, 41.89 ppm; 3.33 A): 1 out of 10 assignments used, quality = 0.98: HB2 GLN 86 + HE2 LYS 88 OK 98 100 100 98 2.2-3.3 10081/3484=47...(18) HB2 GLN 86 - HE3 LYS 88 far 0 100 0 - 3.6-4.5 HG2 GLN 86 - HE2 LYS 88 far 0 88 0 - 3.6-4.7 HG2 GLN 86 - HE3 LYS 88 far 0 88 0 - 4.4-5.6 HG3 GLU 54 - HE2 LYS 58 far 0 58 0 - 6.0-7.8 HG3 GLN 89 - HE2 LYS 88 far 0 83 0 - 8.1-11.3 HG2 GLN 89 - HE2 LYS 88 far 0 95 0 - 8.2-11.3 HG3 GLN 89 - HE3 LYS 88 far 0 84 0 - 8.9-12.0 HG2 GLN 89 - HE3 LYS 88 far 0 96 0 - 9.0-12.2 HG3 GLU 94 - HE3 LYS 88 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 10084 from cnoeabs.peaks (0.55, 2.88, 41.89 ppm; 3.65 A increased from 3.25 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 83 + HE3 LYS 88 OK 99 99 100 100 3.4-3.5 10578=94, 10564/3485=61...(15) QD2 LEU 83 - HE2 LYS 88 far 0 99 0 - 3.8-4.3 Violated in 0 structures by 0.00 A. Peak 10085 from cnoeabs.peaks (0.56, 1.52, 28.76 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HD2 LYS 88 OK 99 100 100 99 1.9-2.1 10564=77, 10084/3485=47...(13) QD2 LEU 83 + HD3 LYS 88 OK 89 100 90 99 2.1-3.3 10564/1.8=59...(12) Violated in 0 structures by 0.00 A. Peak 10086 from cnoeabs.peaks (1.85, 1.32, 24.94 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: HB3 GLN 86 + HG3 LYS 88 OK 98 98 100 100 2.0-3.0 10038=94, 1.8/10081=85...(20) HB2 GLN 89 - HG3 LYS 88 far 0 97 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 10087 from cnoeabs.peaks (1.83, 1.69, 35.33 ppm; 4.03 A increased from 3.79 A): 1 out of 3 assignments used, quality = 0.90: HB3 GLN 86 + HB3 LYS 88 OK 90 100 90 100 3.3-4.3 1.8/10079=57...(16) HB2 GLN 89 - HB3 LYS 88 far 0 70 0 - 5.6-7.1 HB3 LEU 12 - HB VAL 25 far 0 53 0 - 7.4-7.9 Violated in 3 structures by 0.02 A. Peak 10088 from cnoeabs.peaks (1.83, 1.52, 28.76 ppm; 4.00 A increased from 3.77 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLN 86 + HD2 LYS 88 OK 100 100 100 100 3.0-3.8 10669=81, 1.8/10668=67...(21) HB3 GLN 86 - HD3 LYS 88 far 0 100 0 - 4.5-5.1 HB2 GLN 89 - HD3 LYS 88 far 0 77 0 - 7.5-8.7 HB2 GLN 89 - HD2 LYS 88 far 0 77 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 10089 from cnoeabs.peaks (1.82, 2.88, 41.89 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.99: HB3 GLN 86 + HE2 LYS 88 OK 98 98 100 100 3.0-4.0 1.8/10083=92...(17) HB3 GLN 86 + HE3 LYS 88 OK 49 99 50 100 3.8-4.6 10088/3486=68, ~10083=65...(19) HB3 GLU 56 - HE2 LYS 58 far 0 54 0 - 8.3-10.3 HB2 GLN 89 - HE2 LYS 88 far 0 61 0 - 8.9-10.4 HB2 GLN 89 - HE3 LYS 88 far 0 61 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 10093 from cnoeabs.peaks (2.26, 1.31, 17.65 ppm; 4.09 A increased from 3.85 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 94 + QB ALA 93 OK 100 100 100 100 3.5-4.0 10116=100, 1.8/8518=86...(7) HG2 GLN 96 - QB ALA 93 far 0 100 0 - 5.4-6.5 HG2 GLN 89 - QB ALA 93 far 0 98 0 - 9.3-12.4 HG3 GLN 89 - QB ALA 93 far 0 90 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 10094 from cnoeabs.peaks (1.85, 1.31, 17.65 ppm; 4.52 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.92: HB3 GLN 96 + QB ALA 93 OK 92 92 100 100 3.9-4.5 2583/2.1=74, 10137=58...(10) HB2 GLN 89 - QB ALA 93 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 10095 from cnoeabs.peaks (3.86, 1.31, 17.65 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.94: HA GLU 94 + QB ALA 93 OK 94 94 100 100 3.6-3.8 3.0/7179=75, 10111=73...(10) HB3 SER 107 - QB ALA 93 far 0 100 0 - 8.4-13.8 HB2 SER 107 - QB ALA 93 far 0 68 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 10097 from cnoeabs.peaks (7.54, 1.31, 17.65 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: H ALA 95 + QB ALA 93 OK 100 100 100 100 4.3-4.6 7185/7179=91...(6) Violated in 0 structures by 0.00 A. Peak 10099 from cnoeabs.peaks (7.96, 1.31, 17.65 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.99: H GLN 96 + QB ALA 93 OK 99 99 100 100 4.4-4.7 10135=99, 7200/2.1=92...(7) Violated in 0 structures by 0.00 A. Peak 10103 from cnoeabs.peaks (7.10, 2.25, 36.98 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H LYS 98 - HG3 GLU 94 far 0 100 0 - 6.0-7.3 H LYS 98 - HG3 GLU 101 far 0 48 0 - 8.8-9.4 H LYS 98 - HG2 GLU 101 far 0 50 0 - 9.6-10.2 Violated in 20 structures by 1.01 A. Peak 10111 from cnoeabs.peaks (1.31, 3.87, 58.54 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 93 + HA GLU 94 OK 100 100 100 100 3.6-3.8 10095=94, 7179/3.0=84...(10) HB3 LYS 98 - HA GLU 94 far 0 100 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 10113 from cnoeabs.peaks (1.32, 2.15, 36.98 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 93 + HG2 GLU 94 OK 100 100 100 100 3.0-3.7 8518=100, 10116/1.8=78...(8) HB3 LYS 98 - HG2 GLU 94 far 0 99 0 - 7.6-9.0 HG3 LYS 88 - HG2 GLU 94 far 0 100 0 - 9.5-10.7 HG LEU 83 - HG2 GLU 94 far 0 71 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 10114 from cnoeabs.peaks (0.80, 2.15, 36.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.95: QG2 ILE 90 + HG2 GLU 94 OK 95 95 100 100 3.3-4.3 3.2/10115=65...(27) Violated in 0 structures by 0.00 A. Peak 10115 from cnoeabs.peaks (0.67, 2.15, 36.98 ppm; 3.88 A increased from 3.65 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 90 + HG2 GLU 94 OK 99 99 100 99 3.5-3.9 9052/1.8=54...(22) Violated in 2 structures by 0.00 A. Peak 10116 from cnoeabs.peaks (1.32, 2.25, 36.98 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 93 + HG3 GLU 94 OK 100 100 100 100 3.5-4.0 10093=91, 8518/1.8=83...(7) HB3 LYS 98 - HG3 GLU 94 far 0 99 0 - 7.1-8.6 HB3 LYS 98 - HG3 GLU 101 far 0 48 0 - 8.6-9.2 HB3 LYS 98 - HG2 GLU 101 far 0 49 0 - 9.8-10.4 Violated in 1 structures by 0.00 A. Peak 10117 from cnoeabs.peaks (0.80, 2.25, 36.98 ppm; 4.76 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.95: QG2 ILE 90 + HG3 GLU 94 OK 95 95 100 100 4.2-4.8 10114/1.8=90...(24) QD1 ILE 11 - HG2 GLU 101 far 0 31 0 - 8.9-9.9 QD1 ILE 11 - HG3 GLU 101 far 0 30 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 10118 from cnoeabs.peaks (0.68, 2.25, 36.98 ppm; 4.67 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.92: QD1 ILE 90 + HG3 GLU 94 OK 92 92 100 100 3.8-4.6 10115/1.8=90, 9052=79...(21) QD1 ILE 28 - HG2 GLU 101 far 0 51 0 - 8.8-9.6 QD1 ILE 28 - HG3 GLU 101 far 0 49 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10123 from cnoeabs.peaks (1.14, 3.47, 55.19 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.98: HB2 LYS 98 + HA ALA 95 OK 98 100 100 98 3.2-4.3 10152=83, 1.8/8523=76...(6) HD3 LYS 98 - HA ALA 95 far 0 82 0 - 5.1-7.1 HB VAL 14 - HA ALA 95 far 0 94 0 - 7.5-8.8 Violated in 1 structures by 0.00 A. Peak 10124 from cnoeabs.peaks (0.67, -0.02, 15.59 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.98: QD1 ILE 90 + QB ALA 95 OK 98 99 100 99 2.0-3.4 10933=82, 8522/2.1=71...(7) QG2 VAL 21 - QB ALA 95 far 0 82 0 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 10129 from cnoeabs.peaks (7.68, -0.02, 15.59 ppm; 4.23 A): 3 out of 4 assignments used, quality = 0.96: QD PHE 79 + QB ALA 95 OK 79 100 85 93 3.3-4.7 10133/2.1=54...(10) HE3 TRP 16 + QB ALA 95 OK 71 100 100 71 3.2-4.2 2.5/10934=26...(6) H GLU 94 + QB ALA 95 OK 39 68 65 88 4.1-4.5 7185/2.9=53, 10109=45...(4) H LYS 84 - QB ALA 95 far 0 88 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 10130 from cnoeabs.peaks (7.29, -0.02, 15.59 ppm; 3.60 A): 2 out of 7 assignments used, quality = 0.95: QD PHE 99 + QB ALA 95 OK 79 100 95 83 2.5-4.0 10856=39, 8521/2.1=36...(9) QE PHE 104 + QB ALA 95 OK 75 96 100 78 2.4-3.4 2.2/10131=44...(6) QE PHE 79 - QB ALA 95 far 5 99 5 - 3.4-5.0 H PHE 99 - QB ALA 95 far 0 61 0 - 4.2-5.1 HE3 TRP 80 - QB ALA 95 far 0 100 0 - 8.2-9.6 HE22 GLN 86 - QB ALA 95 far 0 88 0 - 8.6-10.3 H ASN 20 - QB ALA 95 far 0 96 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 10131 from cnoeabs.peaks (6.84, -0.02, 15.59 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.90: HZ PHE 104 + QB ALA 95 OK 90 93 100 97 2.5-4.0 11120=71, 3.8/11231=51...(8) HZ2 TRP 80 - QB ALA 95 far 0 75 0 - 9.0-10.3 HD1 TRP 42 - QB ALA 95 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10132 from cnoeabs.peaks (7.10, 3.47, 55.19 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: H LYS 98 + HA ALA 95 OK 99 99 100 100 3.1-4.1 10150=98, 7247/10123=70 Violated in 0 structures by 0.00 A. Peak 10133 from cnoeabs.peaks (7.69, 3.47, 55.19 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 79 + HA ALA 95 OK 96 100 100 96 3.2-4.5 10838/2.1=55...(9) HE3 TRP 16 - HA ALA 95 far 0 99 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 10136 from cnoeabs.peaks (1.31, 1.72, 28.40 ppm; 5.83 A increased from 5.18 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 93 + HB2 GLN 96 OK 100 100 100 100 4.5-5.8 10094/1.8=99...(9) HB3 LYS 98 - HB2 GLN 96 far 0 100 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 10137 from cnoeabs.peaks (1.33, 1.87, 28.40 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 93 + HB3 GLN 96 OK 93 93 100 100 3.9-4.5 2.1/2583=98, 10094=85...(10) HB3 LYS 98 - HB3 GLN 96 far 0 91 0 - 6.4-7.4 HD3 LYS 58 - HB2 GLU 56 far 0 23 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 10143 from cnoeabs.peaks (7.28, 3.81, 56.41 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.93: H PHE 99 + HA LYS 98 OK 93 93 100 100 3.5-3.5 3.6=100 QD PHE 99 - HA LYS 98 far 0 85 0 - 4.9-5.5 QE PHE 79 - HA LYS 98 far 0 77 0 - 5.2-6.8 HZ PHE 79 - HA LYS 98 far 0 82 0 - 5.9-7.5 QE PHE 104 - HA LYS 98 far 0 68 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 10144 from cnoeabs.peaks (7.28, 1.15, 32.12 ppm; 3.97 A increased from 3.53 A): 1 out of 5 assignments used, quality = 0.81: H PHE 99 + HB2 LYS 98 OK 81 82 100 98 3.7-4.0 4.2=87, 10142/7247=54...(6) QE PHE 79 - HB2 LYS 98 poor 17 90 25 77 3.1-4.7 10146/3.0=28...(9) HZ PHE 79 - HB2 LYS 98 far 3 68 5 - 3.8-5.4 QD PHE 99 - HB2 LYS 98 far 0 95 0 - 4.7-5.1 QE PHE 104 - HB2 LYS 98 far 0 82 0 - 6.9-7.7 Violated in 2 structures by 0.00 A. Peak 10145 from cnoeabs.peaks (7.29, 1.31, 32.12 ppm; 3.48 A): 2 out of 5 assignments used, quality = 0.87: H PHE 99 + HB3 LYS 98 OK 71 77 100 92 2.6-3.1 4.2=58, 10144/1.8=48...(6) QD PHE 99 + HB3 LYS 98 OK 55 97 60 94 3.1-3.9 10731=41, 10148/3.5=37...(19) QE PHE 79 - HB3 LYS 98 far 5 93 5 - 3.3-4.7 HZ PHE 79 - HB3 LYS 98 far 0 61 0 - 4.7-5.8 QE PHE 104 - HB3 LYS 98 far 0 87 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 10146 from cnoeabs.peaks (7.28, 0.25, 23.77 ppm; 4.84 A): 2 out of 6 assignments used, quality = 0.84: QE PHE 79 + HG2 LYS 98 OK 73 90 100 81 2.0-4.1 ~10700=36, 10147/3.0=33...(6) HZ PHE 79 + HG2 LYS 98 OK 42 68 100 62 3.4-4.2 ~10508=22, ~10147=22...(5) QD PHE 99 - HG2 LYS 98 far 14 95 15 - 4.1-5.8 H PHE 99 - HG2 LYS 98 far 12 82 15 - 4.5-5.4 QE PHE 104 - HG2 LYS 98 far 0 82 0 - 6.9-9.0 HE22 GLN 86 - HG2 LYS 98 far 0 98 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 10147 from cnoeabs.peaks (7.29, 0.87, 27.70 ppm; 4.61 A increased from 4.10 A): 2 out of 5 assignments used, quality = 0.96: QD PHE 99 + HD2 LYS 98 OK 84 99 85 100 3.5-5.1 10148/1.8=88...(16) QE PHE 79 + HD2 LYS 98 OK 77 96 85 94 3.3-5.8 10508=42, ~10700=39...(10) H PHE 99 - HD2 LYS 98 poor 17 70 25 - 4.5-5.9 QE PHE 104 - HD2 LYS 98 far 0 92 0 - 6.7-9.2 HE22 GLN 86 - HD2 LYS 98 far 0 93 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 10148 from cnoeabs.peaks (7.30, 1.11, 27.70 ppm; 4.09 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 99 + HD3 LYS 98 OK 99 100 100 99 3.1-4.1 10162=72, 10731/3.5=47...(18) QE PHE 79 - HD3 LYS 98 far 0 100 0 - 4.4-5.8 QE PHE 104 - HD3 LYS 98 far 0 98 0 - 6.3-8.3 HZ2 TRP 48 - HG3 ARG 66 far 0 45 0 - 8.1-9.1 HZ PHE 10 - HG3 ARG 66 far 0 45 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 10149 from cnoeabs.peaks (7.29, 2.44, 41.65 ppm; 4.12 A): 3 out of 13 assignments used, quality = 0.64: QE PHE 79 + HE3 LYS 98 OK 37 98 50 76 2.5-6.1 10146/3.6=27...(8) QE PHE 79 + HE2 LYS 98 OK 26 99 35 74 2.9-6.2 10146/3.6=27...(7) HZ PHE 10 + HB2 ASP 65 OK 24 53 60 75 3.8-5.4 3.8/10728=33...(6) QD PHE 99 - HE2 LYS 98 far 15 100 15 - 3.9-6.2 QD PHE 99 - HE3 LYS 98 far 5 100 5 - 3.8-6.1 H PHE 99 - HE3 LYS 98 far 0 61 0 - 5.0-7.0 H PHE 99 - HE2 LYS 98 far 0 61 0 - 5.9-7.0 QE PHE 104 - HE3 LYS 98 far 0 95 0 - 7.2-10.0 HH2 TRP 60 - HB2 ASP 65 far 0 37 0 - 7.4-8.5 HE3 TRP 60 - HB2 ASP 65 far 0 69 0 - 7.5-8.0 HE22 GLN 86 - HE3 LYS 98 far 0 88 0 - 7.9-11.7 QE PHE 104 - HE2 LYS 98 far 0 96 0 - 8.0-10.1 HE22 GLN 86 - HE2 LYS 98 far 0 88 0 - 8.2-11.7 Violated in 3 structures by 0.09 A. Peak 10152 from cnoeabs.peaks (3.45, 1.15, 32.12 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.84: HA ALA 95 + HB2 LYS 98 OK 84 85 100 98 3.2-4.3 10123=85, 8523/1.8=65...(5) Violated in 1 structures by 0.00 A. Peak 10154 from cnoeabs.peaks (3.47, 1.31, 32.12 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + HB3 LYS 98 OK 100 100 100 100 2.3-4.0 8523=99, 10123/1.8=79...(4) Violated in 0 structures by 0.00 A. Peak 10156 from cnoeabs.peaks (3.12, 7.31, 132.56 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 99 + QD PHE 99 OK 100 100 100 100 2.6-2.7 2.7=100 HB3 ASN 71 - QD PHE 99 far 0 98 0 - 9.0-9.5 HB2 TRP 16 - QD PHE 99 far 0 95 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 10157 from cnoeabs.peaks (3.02, 7.31, 132.56 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 100 100 2.3-2.3 2.7=100 Violated in 0 structures by 0.00 A. Peak 10159 from cnoeabs.peaks (1.96, 5.11, 54.68 ppm; 4.25 A increased from 3.77 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 100 + HA PHE 99 OK 100 100 100 100 4.2-4.2 2.3/2778=93, 2.3/2776=92...(9) HG3 PRO 100 - HA PHE 99 far 0 100 0 - 4.6-4.7 HB3 GLU 101 - HA PHE 99 far 0 98 0 - 4.6-5.0 HB3 PRO 100 - HA PHE 99 far 0 65 0 - 5.5-5.6 HB2 GLN 72 - HA PHE 99 far 0 71 0 - 5.7-6.3 HB2 GLU 94 - HA PHE 99 far 0 91 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 10160 from cnoeabs.peaks (0.88, 5.11, 54.68 ppm; 5.62 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.95: HD2 LYS 98 + HA PHE 99 OK 95 96 100 100 4.2-5.7 ~10148=71, ~10162=68...(10) QG2 VAL 103 - HA PHE 99 far 0 98 0 - 8.2-8.7 QD1 LEU 12 - HA PHE 99 far 0 63 0 - 8.8-9.4 QG2 ILE 11 - HA PHE 99 far 0 73 0 - 8.9-9.6 QG1 VAL 103 - HA PHE 99 far 0 98 0 - 9.3-9.9 Violated in 3 structures by 0.01 A. Peak 10161 from cnoeabs.peaks (0.85, 7.31, 132.56 ppm; 4.68 A): 2 out of 7 assignments used, quality = 0.99: QG2 VAL 102 + QD PHE 99 OK 94 94 100 100 2.9-3.8 10216/2.7=85...(12) HD2 LYS 98 + QD PHE 99 OK 82 97 85 100 3.5-5.1 1.8/10148=90...(16) QD1 LEU 12 - QD PHE 99 far 0 98 0 - 7.4-7.8 QG1 VAL 103 - QD PHE 99 far 0 94 0 - 8.3-8.9 QG2 ILE 11 - QD PHE 99 far 0 99 0 - 8.7-9.3 QG1 VAL 69 - QD PHE 99 far 0 62 0 - 9.6-9.9 QG2 VAL 25 - QD PHE 99 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10162 from cnoeabs.peaks (2.21, 7.31, 132.56 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.85: HB VAL 102 + QD PHE 99 OK 85 85 100 100 4.1-4.4 2.1/10916=90, ~10216=85...(11) HG3 GLN 96 - QD PHE 99 far 0 97 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 10163 from cnoeabs.peaks (2.21, 3.12, 39.70 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.93: HB VAL 102 + HB3 PHE 99 OK 93 93 100 100 2.0-3.2 2.1/10164=98...(16) HG3 GLN 96 - HB3 PHE 99 far 0 99 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 10164 from cnoeabs.peaks (0.86, 3.12, 39.70 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.87: QG2 VAL 102 + HB3 PHE 99 OK 87 87 100 100 1.9-2.2 10216=82, 10712/1.8=68...(17) HD2 LYS 98 - HB3 PHE 99 far 0 100 0 - 5.5-7.3 QG2 VAL 103 - HB3 PHE 99 far 0 73 0 - 7.0-7.7 QD1 LEU 12 - HB3 PHE 99 far 0 95 0 - 7.2-7.8 QG2 ILE 11 - HB3 PHE 99 far 0 98 0 - 7.8-8.5 QG1 VAL 103 - HB3 PHE 99 far 0 99 0 - 7.9-8.7 QG1 VAL 69 - HB3 PHE 99 far 0 79 0 - 9.4-9.9 QG2 VAL 25 - HB3 PHE 99 far 0 96 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 10166 from cnoeabs.peaks (0.85, 3.02, 39.70 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.98: QG2 VAL 102 + HB2 PHE 99 OK 98 98 100 100 3.1-3.6 10216/1.8=96, 10712=95...(15) HD2 LYS 98 - HB2 PHE 99 far 0 96 0 - 5.2-7.1 QG1 VAL 103 - HB2 PHE 99 far 0 92 0 - 7.7-8.3 QD1 LEU 12 - HB2 PHE 99 far 0 100 0 - 8.1-8.9 QG2 ILE 11 - HB2 PHE 99 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 10167 from cnoeabs.peaks (0.27, 5.11, 54.68 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.86: QG2 VAL 76 + HA PHE 99 OK 86 88 100 98 4.5-4.8 10502/3.0=49...(9) HG2 LYS 98 - HA PHE 99 far 0 93 0 - 5.5-6.5 Violated in 1 structures by 0.00 A. Peak 10168 from cnoeabs.peaks (0.30, 7.31, 132.56 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 76 + QD PHE 99 OK 99 99 100 100 2.7-3.0 2393/9921=75...(20) QG1 VAL 21 - QD PHE 99 far 0 98 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 10169 from cnoeabs.peaks (7.29, 3.27, 49.86 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.77: H PHE 99 + HD2 PRO 100 OK 77 77 100 100 3.2-3.5 3.0/2776=80, 4.8=65...(10) QD PHE 99 - HD2 PRO 100 far 0 97 0 - 4.7-5.0 QE PHE 104 - HD2 PRO 100 far 0 87 0 - 6.1-7.2 QE PHE 79 - HD2 PRO 100 far 0 93 0 - 8.0-9.3 HZ PHE 79 - HD2 PRO 100 far 0 61 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 10170 from cnoeabs.peaks (7.29, 3.63, 49.86 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: QD PHE 99 + HD3 PRO 100 OK 97 97 100 100 3.7-4.1 3.0/2778=79, 4.5=76...(12) H PHE 99 + HD3 PRO 100 OK 77 77 100 100 4.0-4.2 3.0/2778=80...(10) QE PHE 104 - HD3 PRO 100 far 0 87 0 - 6.0-7.0 QE PHE 79 - HD3 PRO 100 far 0 93 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 10171 from cnoeabs.peaks (7.90, 4.50, 64.48 ppm; 4.78 A increased from 4.03 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 96 - HA PRO 100 lone 1 97 90 1 3.5-5.7 Violated in 3 structures by 0.08 A. Peak 10172 from cnoeabs.peaks (7.77, 4.50, 64.48 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.84: H VAL 102 + HA PRO 100 OK 84 100 100 84 3.5-3.6 7268/3.5=84 Violated in 0 structures by 0.00 A. Peak 10173 from cnoeabs.peaks (7.63, 4.50, 64.48 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 96 - HA PRO 100 far 0 99 0 - 3.8-5.8 Violated in 20 structures by 1.20 A. Peak 10175 from cnoeabs.peaks (7.65, 2.37, 32.06 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 96 - HB2 PRO 100 far 0 98 0 - 5.9-8.0 Violated in 20 structures by 1.99 A. Peak 10177 from cnoeabs.peaks (7.17, 3.63, 49.86 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 104 - HD3 PRO 100 far 0 100 0 - 7.6-8.3 Violated in 20 structures by 3.07 A. Peak 10178 from cnoeabs.peaks (7.29, 1.99, 32.06 ppm; 4.54 A): 4 out of 11 assignments used, quality = 0.77: HH2 TRP 60 + HB3 GLN 27 OK 33 42 100 79 2.9-3.4 9011/3.0=44...(6) QE PHE 10 + HB3 GLN 27 OK 32 32 100 99 3.1-3.5 ~9015=47, 10324/3.0=40...(17) QE PHE 10 + HB2 GLN 27 OK 30 30 100 99 3.5-3.8 ~9015=47, 10324/3.0=40...(16) HH2 TRP 60 + HB2 GLN 27 OK 28 40 100 71 2.3-2.8 9011/3.0=44...(5) HZ PHE 10 - HB2 GLN 27 poor 14 35 40 - 4.4-4.9 HZ PHE 10 - HB3 GLN 27 far 0 37 0 - 4.9-5.4 HE3 TRP 60 - HB2 GLN 27 far 0 55 0 - 6.2-6.7 H PHE 99 - HB3 PRO 100 far 0 77 0 - 6.3-6.6 QE PHE 104 - HB3 PRO 100 far 0 87 0 - 6.9-8.5 HE3 TRP 60 - HB3 GLN 27 far 0 57 0 - 7.1-7.5 QD PHE 99 - HB3 PRO 100 far 0 97 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 10179 from cnoeabs.peaks (7.04, 1.99, 32.06 ppm; 4.85 A): 2 out of 5 assignments used, quality = 0.84: QD PHE 10 + HB3 GLN 27 OK 61 61 100 100 3.4-3.6 9015/3.0=84, 9030/4.6=49...(18) QD PHE 10 + HB2 GLN 27 OK 58 58 100 100 3.9-4.1 9015/3.0=84...(16) QE PHE 99 - HB3 PRO 100 far 0 99 0 - 9.2-9.4 HE22 GLN 72 - HB3 PRO 100 far 0 88 0 - 9.6-10.0 H LYS 58 - HB3 GLN 27 far 0 44 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 10180 from cnoeabs.peaks (7.30, 1.96, 27.17 ppm; 6.00 A increased from 5.08 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 99 + HG2 PRO 100 OK 100 100 100 100 5.6-6.0 3.0/10159=95, ~2778=82...(11) QD PHE 99 - HG3 PRO 100 far 0 100 0 - 6.3-6.6 QE PHE 104 - HG2 PRO 100 far 0 98 0 - 7.1-8.3 QE PHE 104 - HG3 PRO 100 far 0 98 0 - 7.6-8.9 QE PHE 79 - HG3 PRO 100 far 0 100 0 - 10.0-11.3 Violated in 3 structures by 0.00 A. Peak 10181 from cnoeabs.peaks (7.65, 1.99, 32.06 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 96 - HB3 PRO 100 far 0 100 0 - 6.4-8.3 Violated in 20 structures by 2.52 A. Peak 10184 from cnoeabs.peaks (5.09, 4.50, 64.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 99 + HA PRO 100 OK 96 96 100 100 4.6-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 10186 from cnoeabs.peaks (5.10, 1.96, 27.17 ppm; 4.41 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 99 + HG2 PRO 100 OK 99 99 100 100 4.2-4.2 10159=98, 2778/2.3=92...(9) HA PHE 99 - HG3 PRO 100 far 0 99 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 10191 from cnoeabs.peaks (3.12, 3.27, 49.86 ppm; 5.06 A increased from 4.26 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 99 + HD2 PRO 100 OK 100 100 100 100 5.0-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 10192 from cnoeabs.peaks (9.46, 2.35, 29.35 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HB2 GLN 81 OK 100 100 100 100 2.3-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 10193 from cnoeabs.peaks (8.45, 2.35, 29.35 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.98: H ASP 82 + HB2 GLN 81 OK 98 98 100 100 3.8-4.2 4.6=100 H ASN 78 - HB2 GLN 81 far 0 100 0 - 5.3-7.5 H TRP 48 - HB2 GLN 81 far 0 67 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 10194 from cnoeabs.peaks (7.31, 2.35, 29.35 ppm; 5.22 A): 3 out of 9 assignments used, quality = 1.00: HE3 TRP 80 + HB2 GLN 81 OK 99 100 100 99 2.4-3.8 10659/3.0=84...(7) HE22 GLN 81 + HB2 GLN 81 OK 74 82 90 100 2.4-5.3 4.6=100 HH2 TRP 42 + HB2 GLN 81 OK 24 77 100 31 2.4-4.0 10642/1.8=11...(5) HZ3 TRP 42 - HB2 GLN 81 lone 7 77 55 17 4.8-6.2 ~10642=8, ~10639=5...(4) QD PHE 99 - HB2 GLU 101 far 0 100 0 - 6.4-7.2 QE PHE 104 - HB2 GLU 101 far 0 100 0 - 7.3-8.3 HE22 GLN 86 - HB2 GLN 81 far 0 69 0 - 8.2-8.9 QE PHE 79 - HB2 GLN 81 far 0 100 0 - 9.1-10.1 H ASN 20 - HB2 GLN 81 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 10204 from cnoeabs.peaks (0.85, 4.42, 56.12 ppm; 4.67 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.99: QG2 VAL 102 + HA GLU 101 OK 99 99 100 100 4.3-4.4 8525/3.0=81...(6) QG2 ILE 11 - HA GLU 101 far 0 100 0 - 5.0-5.7 QG1 VAL 103 - HA GLU 101 far 0 88 0 - 7.4-7.7 QD1 LEU 12 - HA GLU 101 far 0 100 0 - 8.3-8.5 QG2 VAL 25 - HA GLU 101 far 0 100 0 - 9.8-10.2 HD2 LYS 98 - HA GLU 101 far 0 93 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 10205 from cnoeabs.peaks (0.85, 2.35, 29.35 ppm; 4.44 A): 1 out of 8 assignments used, quality = 0.95: QG2 VAL 102 + HB2 GLU 101 OK 95 96 100 98 3.9-4.3 8525/7264=67...(6) HB2 LYS 84 - HB2 GLN 81 far 10 95 10 - 4.2-7.0 QG2 ILE 11 - HB2 GLU 101 far 0 100 0 - 5.2-6.0 QG1 VAL 69 - HB2 GLU 101 far 0 61 0 - 6.5-6.7 QD1 LEU 12 - HB2 GLU 101 far 0 99 0 - 7.5-7.8 QG1 VAL 103 - HB2 GLU 101 far 0 95 0 - 8.7-8.9 QG2 VAL 25 - HB2 GLU 101 far 0 100 0 - 9.0-9.4 HD2 LYS 98 - HB2 GLU 101 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 10206 from cnoeabs.peaks (0.84, 2.28, 36.59 ppm; 3.69 A): 0 out of 10 assignments used, quality = 0.00: QG2 VAL 102 - HG3 GLU 101 far 0 100 0 - 4.6-4.6 QG2 VAL 102 - HG2 GLU 101 far 0 100 0 - 5.3-5.4 QG2 ILE 11 - HG2 GLU 101 far 0 99 0 - 6.8-7.6 HD2 LYS 98 - HG3 GLU 101 far 0 84 0 - 7.2-9.9 QG2 ILE 11 - HG3 GLU 101 far 0 99 0 - 7.5-8.3 HD2 LYS 98 - HG3 GLU 94 far 0 37 0 - 8.6-10.9 HD2 LYS 98 - HG2 GLU 101 far 0 84 0 - 8.7-11.5 QD1 LEU 12 - HG3 GLU 101 far 0 100 0 - 9.0-9.3 QD1 LEU 12 - HG2 GLU 101 far 0 100 0 - 9.5-9.7 QG1 VAL 103 - HG2 GLU 101 far 0 77 0 - 9.6-9.8 Violated in 20 structures by 0.58 A. Peak 10207 from cnoeabs.peaks (1.52, 0.23, 22.37 ppm; 5.49 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 12 + QG1 VAL 102 OK 98 98 100 100 2.7-3.5 2.1/8526=100...(16) QB ALA 73 + QG1 VAL 102 OK 98 99 100 99 4.7-5.2 9904/8505=83, ~10711=75...(6) HD2 LYS 13 - QG1 VAL 102 poor 18 61 40 73 5.1-6.3 5.8/10220=48, ~11266=38...(5) HD3 LYS 13 - QG1 VAL 102 far 0 61 0 - 6.0-7.0 HB3 LEU 51 - QG1 VAL 102 far 0 73 0 - 9.5-10.2 HG LEU 109 - QG1 VAL 102 far 0 93 0 - 9.6-19.5 Violated in 0 structures by 0.00 A. Peak 10208 from cnoeabs.peaks (1.86, 0.23, 22.37 ppm; 4.49 A): 3 out of 4 assignments used, quality = 1.00: HB3 LEU 12 + QG1 VAL 102 OK 100 100 100 100 2.3-3.5 3.1/8526=75...(13) HB VAL 76 + QG1 VAL 102 OK 97 97 100 100 3.9-4.3 2.1/8505=100...(9) HB VAL 103 + QG1 VAL 102 OK 97 99 100 98 3.9-4.1 2.1/10226=80...(6) HB3 GLN 96 - QG1 VAL 102 far 0 98 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 10209 from cnoeabs.peaks (1.12, 2.19, 33.09 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.91: QG2 THR 8 + HG3 GLN 27 OK 71 72 100 100 4.3-4.5 8693=73, 8032/1.8=69...(10) QD1 LEU 36 + HG3 GLN 27 OK 68 68 100 100 3.2-3.3 9164=69, 8254/1.8=62...(18) HB VAL 14 - HB VAL 102 far 5 100 5 - 4.7-5.2 HD3 LYS 98 - HB VAL 102 far 0 100 0 - 6.8-8.8 HG2 LYS 13 - HB VAL 102 far 0 71 0 - 7.4-8.1 HB2 LYS 98 - HB VAL 102 far 0 75 0 - 8.4-9.1 HG3 LYS 13 - HB VAL 102 far 0 71 0 - 8.9-9.7 HG3 LYS 13 - HG3 GLN 27 far 0 70 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10210 from cnoeabs.peaks (0.12, 0.84, 22.84 ppm; 3.94 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 15 + QD2 LEU 17 OK 76 84 95 96 3.1-4.2 ~11251=39, 2.1/408=35...(14) QB ALA 22 - QD2 LEU 17 far 0 81 0 - 4.7-5.5 QB ALA 22 - QG2 VAL 102 far 0 99 0 - 9.1-9.4 QD1 LEU 15 - QG2 VAL 102 far 0 100 0 - 9.7-10.3 Violated in 3 structures by 0.01 A. Peak 10211 from cnoeabs.peaks (0.30, 0.84, 22.84 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 76 + QG2 VAL 102 OK 99 100 100 99 1.9-2.2 8505/2.1=80, 8503=65...(14) QG1 VAL 21 - QD2 LEU 17 far 0 80 0 - 6.6-6.8 QG1 VAL 21 - QG2 VAL 102 far 0 99 0 - 7.8-8.3 QD2 LEU 55 - QG2 VAL 102 far 0 71 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 10212 from cnoeabs.peaks (0.63, 0.84, 22.84 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 12 + QG2 VAL 102 OK 99 100 100 99 1.9-2.1 8073/2.1=50, 238=48...(20) QD1 LEU 83 - QD2 LEU 17 far 0 63 0 - 8.2-9.8 QD1 ILE 90 - QG2 VAL 102 far 0 73 0 - 8.4-9.0 QD1 LEU 83 - QG2 VAL 102 far 0 82 0 - 8.6-9.5 QD1 ILE 90 - QD2 LEU 17 far 0 55 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 10213 from cnoeabs.peaks (1.19, 0.84, 22.84 ppm; 3.54 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 12 - QG2 VAL 102 far 0 99 0 - 4.1-4.7 HB3 LEU 15 - QD2 LEU 17 far 0 53 0 - 4.3-4.8 HG13 ILE 23 - QG2 VAL 102 far 0 63 0 - 8.7-9.1 HD2 LYS 84 - QD2 LEU 17 far 0 82 0 - 9.6-12.3 Violated in 20 structures by 0.43 A. Peak 10215 from cnoeabs.peaks (2.27, 0.84, 22.84 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.83: HG2 GLN 72 + QG2 VAL 102 OK 83 87 100 96 3.2-3.6 8076/10212=54...(8) HB3 GLN 72 - QG2 VAL 102 far 0 99 0 - 3.8-3.9 HB2 GLU 75 - QG2 VAL 102 far 0 100 0 - 4.4-4.8 HB2 GLN 19 - QD2 LEU 17 far 0 82 0 - 4.5-7.2 HG3 GLU 101 - QG2 VAL 102 far 0 98 0 - 4.6-4.6 HG2 GLU 101 - QG2 VAL 102 far 0 98 0 - 5.3-5.4 HB3 GLU 75 - QG2 VAL 102 far 0 100 0 - 5.6-6.1 HG2 GLN 96 - QG2 VAL 102 far 0 100 0 - 6.3-7.7 HG2 GLN 89 - QD2 LEU 17 far 0 67 0 - 9.8-14.3 Violated in 3 structures by 0.00 A. Peak 10216 from cnoeabs.peaks (3.10, 0.84, 22.84 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.95: HB3 PHE 99 + QG2 VAL 102 OK 95 96 100 99 1.9-2.2 1.8/10712=60, 10164=53...(17) HB2 TRP 16 - QD2 LEU 17 far 0 53 0 - 5.4-6.1 HB3 ASN 71 - QG2 VAL 102 far 0 99 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 10217 from cnoeabs.peaks (3.10, 0.23, 22.37 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.92: HB3 PHE 99 + QG1 VAL 102 OK 92 92 100 100 3.4-4.3 10216/2.1=100, ~10712=79...(19) HB2 TRP 16 - QG1 VAL 102 far 0 63 0 - 8.4-9.0 HB3 ASN 71 - QG1 VAL 102 far 0 98 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 10219 from cnoeabs.peaks (8.55, 0.23, 22.37 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: H VAL 14 + QG1 VAL 102 OK 99 100 100 99 3.4-3.7 352/8095=85, 4.0/8528=66...(6) Violated in 0 structures by 0.00 A. Peak 10220 from cnoeabs.peaks (8.87, 0.23, 22.37 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.96: H LYS 13 + QG1 VAL 102 OK 96 97 100 99 3.9-4.6 8792/8095=70...(10) H GLU 101 - QG1 VAL 102 far 0 98 0 - 5.6-5.7 H SER 105 - QG1 VAL 102 far 0 100 0 - 5.6-6.4 H LEU 15 - QG1 VAL 102 far 0 84 0 - 5.8-6.0 H TRP 80 - QG1 VAL 102 far 0 96 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 10221 from cnoeabs.peaks (8.54, 0.90, 21.00 ppm; 4.16 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.62: H VAL 14 + QG1 VAL 103 OK 62 62 100 99 3.8-4.1 8810=78, 8531/2.1=69...(8) H VAL 14 - QG2 VAL 103 far 0 100 0 - 5.0-5.3 H ILE 28 - QG2 VAL 103 far 0 94 0 - 8.3-8.7 H ILE 28 - QG1 VAL 103 far 0 55 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10222 from cnoeabs.peaks (7.64, 0.90, 21.00 ppm; 5.76 A increased from 4.61 A): 2 out of 3 assignments used, quality = 0.84: HE22 GLN 96 + QG2 VAL 103 OK 60 100 65 92 5.0-6.0 11264/3.2=75, ~10728=62 HE22 GLN 96 + QG1 VAL 103 OK 59 64 100 93 4.3-5.8 11264/3.2=75, ~10728=62...(5) HD21 ASN 108 - QG1 VAL 103 far 0 64 0 - 7.7-15.2 Violated in 0 structures by 0.00 A. Peak 10226 from cnoeabs.peaks (0.24, 0.90, 21.00 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 102 + QG2 VAL 103 OK 85 97 100 88 3.9-4.1 3.2/8587=62...(4) QG1 VAL 102 - QG1 VAL 103 far 0 58 0 - 4.5-4.7 Violated in 2 structures by 0.00 A. Peak 10228 from cnoeabs.peaks (5.16, 1.87, 32.73 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 13 + HB VAL 103 OK 99 99 100 100 2.0-2.4 3.6/8531=58...(14) Violated in 0 structures by 0.00 A. Peak 10229 from cnoeabs.peaks (5.25, 1.87, 32.73 ppm; 4.88 A increased from 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 104 + HB VAL 103 OK 100 100 100 100 4.6-4.9 10233/2.1=86...(9) Violated in 0 structures by 0.00 A. Peak 10230 from cnoeabs.peaks (5.17, 0.90, 21.00 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.97: HA LYS 13 + QG2 VAL 103 OK 94 95 100 100 3.5-3.8 10228/2.1=72...(12) HA LYS 13 + QG1 VAL 103 OK 56 56 100 99 3.3-3.7 10228/2.1=72...(12) Violated in 0 structures by 0.00 A. Peak 10231 from cnoeabs.peaks (5.27, 0.90, 21.00 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.51: HA PHE 104 + QG1 VAL 103 OK 51 51 100 99 3.4-3.9 3.0/8588=76...(11) HA PHE 104 - QG2 VAL 103 far 0 90 0 - 5.5-5.6 HA THR 33 - QG2 VAL 103 far 0 92 0 - 8.5-8.9 HA THR 33 - QG1 VAL 103 far 0 53 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10232 from cnoeabs.peaks (5.18, 0.87, 20.65 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.92: HA LYS 13 + QG1 VAL 103 OK 85 85 100 100 3.3-3.7 3.0/8796=67...(12) HA LYS 13 + QG2 VAL 103 OK 47 48 100 99 3.5-3.8 10228/2.1=66...(11) Violated in 0 structures by 0.00 A. Peak 10233 from cnoeabs.peaks (5.27, 0.87, 20.65 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.93: HA PHE 104 + QG1 VAL 103 OK 93 94 100 99 3.4-3.9 3.0/10235=70...(11) HA PHE 104 - QG2 VAL 103 far 0 55 0 - 5.5-5.6 HA THR 33 - QG2 VAL 6 far 0 63 0 - 8.0-9.9 HA THR 33 - QG2 VAL 103 far 0 57 0 - 8.5-8.9 HA THR 33 - QG1 VAL 103 far 0 96 0 - 9.4-10.1 HA THR 33 - QG1 VAL 6 far 0 73 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 10234 from cnoeabs.peaks (8.54, 0.87, 20.65 ppm; 4.27 A increased from 3.80 A): 1 out of 10 assignments used, quality = 1.00: H VAL 14 + QG1 VAL 103 OK 100 100 100 100 3.8-4.1 8810=88, 8531/2.1=75...(8) H SER 9 - QG1 VAL 6 far 0 49 0 - 4.5-7.1 H SER 9 - QG2 VAL 6 far 0 41 0 - 4.9-5.8 H VAL 14 - QG2 VAL 103 far 0 63 0 - 5.0-5.3 H ILE 28 - QG1 VAL 6 far 0 66 0 - 6.4-9.2 H ILE 28 - QG2 VAL 6 far 0 57 0 - 6.8-7.9 H ILE 28 - QG2 VAL 103 far 0 51 0 - 8.3-8.7 H ILE 67 - QG1 VAL 6 far 0 80 0 - 8.4-14.3 H ILE 67 - QG2 VAL 6 far 0 70 0 - 9.4-15.1 H ILE 28 - QG1 VAL 103 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10235 from cnoeabs.peaks (8.63, 0.87, 20.65 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.93: H PHE 104 + QG1 VAL 103 OK 93 100 100 94 2.0-3.1 4.3=52, 8530/3.2=49...(9) H PHE 104 - QG2 VAL 103 far 0 62 0 - 3.9-4.2 H GLY 106 - QG1 VAL 103 far 0 75 0 - 4.7-6.6 H GLY 106 - QG2 VAL 103 far 0 41 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 10241 from cnoeabs.peaks (8.63, 2.93, 40.59 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: H PHE 104 + HB2 PHE 104 OK 100 100 100 100 2.3-2.7 4.1=100 H PHE 104 + HB3 PHE 104 OK 100 100 100 100 3.6-3.8 4.1=100 H GLY 106 - HB3 PHE 104 far 0 67 0 - 4.9-6.1 H GLY 106 - HB2 PHE 104 far 0 68 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 10242 from cnoeabs.peaks (8.55, 5.25, 57.13 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H VAL 14 + HA PHE 104 OK 100 100 100 100 2.7-3.1 10803=98, 10234/10233=47...(6) Violated in 0 structures by 0.00 A. Peak 10244 from cnoeabs.peaks (0.91, 5.25, 57.13 ppm; 4.62 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.66: QG1 VAL 14 + HA PHE 104 OK 66 70 100 95 3.9-4.6 2.1/11229=66...(5) QG2 VAL 103 - HA PHE 104 far 0 93 0 - 5.5-5.6 QG1 VAL 76 - HA PHE 104 far 0 82 0 - 5.5-6.4 Violated in 1 structures by 0.00 A. Peak 10245 from cnoeabs.peaks (2.69, 2.93, 40.59 ppm; 2.41 A): 1 out of 3 assignments used, quality = 0.92: HB2 ASP 82 + HB3 ASP 82 OK 92 92 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASP 82 far 0 91 0 - 8.8-11.5 HB2 ASN 87 - HB3 ASP 82 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10246 from cnoeabs.peaks (0.86, 2.93, 40.59 ppm; 5.11 A): 2 out of 18 assignments used, quality = 1.00: QG1 VAL 103 + HB2 PHE 104 OK 98 98 100 100 4.3-4.9 10233/3.0=83...(12) QG1 VAL 103 + HB3 PHE 104 OK 88 97 90 100 5.0-5.4 10233/3.0=83...(11) QG2 VAL 103 - HB2 PHE 104 far 0 63 0 - 5.9-6.1 HG LEU 15 - HB3 PHE 104 far 0 95 0 - 6.5-7.4 QG2 VAL 102 - HB2 PHE 104 far 0 93 0 - 6.6-7.3 QD1 LEU 109 - HB2 PHE 104 far 0 95 0 - 6.6-15.5 HB2 LYS 84 - HB3 ASP 82 far 0 82 0 - 6.8-8.5 QG2 VAL 103 - HB3 PHE 104 far 0 63 0 - 6.9-7.1 QD1 LEU 109 - HB3 PHE 104 far 0 95 0 - 7.1-14.3 QG2 VAL 102 - HB3 PHE 104 far 0 93 0 - 7.4-7.9 HG LEU 15 - HB2 PHE 104 far 0 95 0 - 8.0-8.7 HD2 LYS 98 - HB3 ASP 82 far 0 91 0 - 8.1-10.8 QG2 ILE 11 - HB2 PHE 104 far 0 100 0 - 8.2-8.6 QG2 ILE 11 - HB3 PHE 104 far 0 100 0 - 9.1-9.4 QD2 LEU 17 - HB3 PHE 104 far 0 96 0 - 9.1-9.8 QD1 LEU 17 - HB3 PHE 104 far 0 89 0 - 9.4-10.4 QD1 LEU 12 - HB2 PHE 104 far 0 98 0 - 9.7-10.3 QD1 LEU 12 - HB3 PHE 104 far 0 98 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10247 from cnoeabs.peaks (0.56, 2.93, 40.59 ppm; 4.38 A increased from 4.13 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 83 + HB3 ASP 82 OK 92 94 100 99 2.6-4.3 10404/1.8=82...(7) QD1 LEU 83 - HB3 ASP 82 far 0 53 0 - 4.9-6.0 QD1 LEU 83 - HB3 PHE 104 far 0 61 0 - 9.1-9.9 QD1 ILE 77 - HB3 ASP 82 far 0 80 0 - 9.7-11.3 QD1 LEU 83 - HB2 PHE 104 far 0 61 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 10251 from cnoeabs.peaks (0.43, 3.81, 64.55 ppm; 3.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 15 - HB3 SER 105 far 0 98 0 - 3.7-5.0 QD2 LEU 15 - HB2 SER 105 far 0 99 0 - 4.5-6.4 Violated in 20 structures by 0.92 A. Peak 10252 from cnoeabs.peaks (0.88, 4.67, 57.38 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.55: QG1 VAL 103 + HA SER 105 OK 55 99 100 56 4.2-4.7 10254/3.0=35, 10233/10731=32 QG2 VAL 103 - HA SER 105 far 0 98 0 - 6.9-7.2 QD2 LEU 17 - HA SER 105 far 0 59 0 - 8.6-9.5 QG2 ILE 11 - HA SER 105 far 0 75 0 - 9.3-9.9 Violated in 1 structures by 0.00 A. Peak 10253 from cnoeabs.peaks (0.85, 3.81, 64.55 ppm; 3.60 A): 1 out of 15 assignments used, quality = 0.78: HG LEU 15 + HB3 SER 105 OK 78 98 95 83 2.6-3.7 2.1/8535=46...(7) QG1 VAL 103 - HB2 SER 105 far 0 93 0 - 3.7-6.7 HG LEU 15 - HB2 SER 105 far 0 99 0 - 3.9-5.3 QD1 LEU 109 - HB3 SER 105 far 0 98 0 - 3.9-12.8 QD1 LEU 109 - HB2 SER 105 far 0 99 0 - 4.1-13.4 QG1 VAL 103 - HB3 SER 105 far 0 93 0 - 4.6-6.2 QD2 LEU 17 - HB3 SER 105 far 0 99 0 - 6.5-7.9 QD2 LEU 17 - HB2 SER 105 far 0 99 0 - 7.0-9.1 QD1 LEU 17 - HB3 SER 105 far 0 96 0 - 7.6-8.7 QG2 ILE 11 - HB2 SER 105 far 0 100 0 - 8.2-11.3 QD1 LEU 17 - HB2 SER 105 far 0 96 0 - 8.4-10.1 QG2 ILE 11 - HB3 SER 105 far 0 100 0 - 9.1-10.6 QG2 VAL 102 - HB2 SER 105 far 0 98 0 - 9.8-11.5 QG2 VAL 102 - HB3 SER 105 far 0 98 0 - 9.9-11.0 QD1 LEU 12 - HB2 SER 105 far 0 100 0 - 10.0-12.3 Violated in 1 structures by 0.01 A. Peak 10260 from cnoeabs.peaks (4.24, 4.00, 44.81 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 106 + HA2 GLY 106 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 109 - HA2 GLY 106 far 0 91 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 10264 from cnoeabs.peaks (7.16, 7.16, 127.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 Peak 10265 from cnoeabs.peaks (9.74, 7.47, 115.68 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (11.12, 7.51, 114.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (9.20, 6.81, 114.33 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HE1 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.8-2.8 2.8=100 H TRP 16 - HZ2 TRP 80 far 0 80 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 10277 from cnoeabs.peaks (5.21, 8.64, 52.28 ppm; 3.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 10278 from cnoeabs.peaks (8.66, 5.21, 57.20 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.31: H PHE 104 + HA PHE 104 OK 31 31 100 100 2.9-2.9 3.0=100 H GLY 106 - HA PHE 104 far 0 60 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 10280 from cnoeabs.peaks (4.48, 1.08, 21.11 ppm; 4.65 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.99: HA SER 9 + QG2 THR 8 OK 99 99 100 99 4.5-4.6 2.9/6062=83...(9) HA TRP 60 - QG2 THR 8 far 0 71 0 - 7.8-8.2 HA2 GLY 32 - QG2 THR 8 far 0 84 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 10282 from cnoeabs.peaks (8.18, 7.04, 131.14 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 10 + QD PHE 10 OK 100 100 100 100 2.8-3.1 4.5=100 H VAL 6 - QD PHE 10 far 0 71 0 - 7.6-12.3 H LEU 70 - QD PHE 10 far 0 100 0 - 7.6-8.0 H VAL 29 - QD PHE 10 far 0 92 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 10283 from cnoeabs.peaks (8.96, 7.04, 131.14 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: H ILE 11 + QD PHE 10 OK 100 100 100 100 3.6-3.9 4.5=100 H ASP 26 + QD PHE 10 OK 58 61 100 94 5.0-5.2 4.1/8968=83, 4.1/8723=55 H ASN 71 - QD PHE 10 far 0 89 0 - 9.4-9.9 H GLY 30 - QD PHE 10 far 0 85 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (5.02, 7.04, 131.14 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + QD PHE 10 OK 100 100 100 100 2.9-3.3 9015=100, 10324/2.2=79...(15) HA PRO 35 - QD PHE 10 far 0 88 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 10285 from cnoeabs.peaks (8.86, 1.42, 27.04 ppm; 6.00 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.23: H LEU 15 + HG LEU 17 OK 23 32 100 72 5.7-6.0 4.0/11249=29...(6) H LYS 13 - HG13 ILE 11 far 0 99 0 - 7.2-7.5 H SER 105 - HG LEU 17 far 0 49 0 - 7.9-8.7 Violated in 5 structures by 0.00 A. Peak 10286 from cnoeabs.peaks (5.31, 1.05, 27.04 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 10 + HG12 ILE 11 OK 98 99 100 100 3.9-4.0 6081/6090=80...(10) HA ASP 26 - HG12 ILE 11 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 10287 from cnoeabs.peaks (5.31, 1.42, 27.04 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 10 + HG13 ILE 11 OK 98 99 100 100 3.1-3.2 6081/177=80...(12) HA ASP 26 - HG13 ILE 11 far 0 100 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 10288 from cnoeabs.peaks (1.25, 1.42, 27.04 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.87: HG12 ILE 28 + HG13 ILE 11 OK 87 88 100 99 2.5-2.7 2.1/8552=62, 8766/1.8=46...(15) HB3 LEU 15 - HG LEU 17 far 0 39 0 - 3.3-3.7 Violated in 0 structures by 0.00 A. Peak 10289 from cnoeabs.peaks (1.75, 0.85, 23.88 ppm; 2.68 A): 1 out of 17 assignments used, quality = 0.85: HG LEU 55 + QD1 LEU 51 OK 85 92 100 93 2.3-2.7 2.1/8471=53, 2.1/8071=46...(10) HB ILE 23 - QD1 LEU 12 poor 16 90 30 61 2.6-3.1 6293/8938=22...(6) HG12 ILE 23 - QD1 LEU 12 far 0 73 0 - 4.1-4.8 HG LEU 55 - QG2 VAL 25 far 0 97 0 - 4.1-4.7 HB ILE 23 - QG2 VAL 25 far 0 86 0 - 4.2-4.4 HG12 ILE 23 - QD1 LEU 51 far 0 64 0 - 4.3-4.9 HG12 ILE 23 - QG2 VAL 25 far 0 70 0 - 4.3-4.9 HB3 LEU 36 - QG2 VAL 25 far 0 98 0 - 4.6-5.0 HB ILE 23 - QD1 LEU 51 far 0 80 0 - 5.0-5.4 HB3 LEU 36 - QD1 LEU 51 far 0 93 0 - 5.0-5.5 HG LEU 55 - QD1 LEU 12 far 0 99 0 - 6.3-6.8 HB3 ARG 66 - QD1 LEU 51 far 0 53 0 - 6.5-6.8 HB3 LEU 36 - QD1 LEU 12 far 0 100 0 - 7.0-7.5 HB3 ARG 66 - QG2 VAL 25 far 0 59 0 - 7.4-7.7 HB3 PRO 35 - QG2 VAL 25 far 0 98 0 - 8.4-8.9 HB3 ARG 66 - QD1 LEU 12 far 0 61 0 - 8.7-9.1 HB3 PRO 35 - QD1 LEU 51 far 0 93 0 - 9.0-9.4 Violated in 2 structures by 0.00 A. Peak 10291 from cnoeabs.peaks (4.58, 0.85, 23.88 ppm; 3.97 A): 1 out of 13 assignments used, quality = 0.86: HB THR 37 + QD1 LEU 51 OK 86 87 100 99 3.7-4.0 2.1/8257=81, 9193=63...(9) HB THR 37 - QG2 VAL 25 far 0 93 0 - 4.3-4.9 HA ILE 11 - QD1 LEU 12 far 0 100 0 - 5.5-5.7 HA ILE 11 - QG2 VAL 25 far 0 98 0 - 5.5-5.8 HA ASN 71 - QD1 LEU 12 far 0 93 0 - 6.9-7.0 HB THR 37 - QD1 LEU 12 far 0 96 0 - 6.9-7.3 HA ILE 11 - QD1 LEU 51 far 0 93 0 - 7.8-8.0 HA ASP 65 - QG2 VAL 25 far 0 76 0 - 8.1-8.5 HA ASP 65 - QD1 LEU 51 far 0 69 0 - 8.4-8.9 HA ASP 65 - QD1 LEU 12 far 0 79 0 - 8.5-9.0 HA ASN 71 - QG2 VAL 25 far 0 90 0 - 8.6-8.9 HA ASN 71 - QD1 LEU 51 far 0 83 0 - 8.8-9.1 HA PHE 41 - QD1 LEU 12 far 0 61 0 - 9.7-10.1 Violated in 2 structures by 0.00 A. Peak 10292 from cnoeabs.peaks (5.10, 4.68, 54.08 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.90: HA VAL 25 + HA LEU 12 OK 90 100 100 90 2.3-2.5 10800/6111=51...(7) Violated in 0 structures by 0.00 A. Peak 10293 from cnoeabs.peaks (1.47, 1.31, 33.70 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 13 + HB2 LYS 13 OK 100 100 100 100 3.1-3.6 3.8=100 HD3 LYS 13 + HB2 LYS 13 OK 100 100 100 100 3.9-4.2 3.8=100 HB2 LEU 36 - HB2 LYS 13 far 0 96 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.32, 7.47, 115.68 ppm; 5.89 A): 1 out of 4 assignments used, quality = 0.69: HG LEU 83 + HZ2 TRP 16 OK 69 69 100 100 4.0-4.6 2.1/10588=98...(7) HB3 LYS 98 - HZ2 TRP 16 far 0 99 0 - 7.7-9.6 QB ALA 93 - HZ2 TRP 16 far 0 100 0 - 7.9-9.7 HG3 LYS 88 - HZ2 TRP 16 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (3.78, 7.35, 124.14 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.99: HA TRP 80 + HH2 TRP 16 OK 99 99 100 100 2.5-3.4 10008=99, 10007/2.5=82...(9) HB2 PHE 79 - HH2 TRP 16 far 0 99 0 - 4.9-6.0 HB3 TRP 16 - HH2 TRP 16 far 0 100 0 - 6.3-6.5 HA LYS 84 - HH2 TRP 16 far 0 85 0 - 8.7-10.0 HA LYS 98 - HH2 TRP 16 far 0 75 0 - 9.5-10.8 HA ALA 73 - HH2 TRP 16 far 0 75 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 10297 from cnoeabs.peaks (0.63, 7.35, 124.14 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.90: QD1 LEU 83 + HH2 TRP 16 OK 77 77 100 100 2.0-2.9 11198=77, 10585/2.5=75...(9) QD1 ILE 90 + HH2 TRP 16 OK 59 79 100 75 2.9-4.7 10686/2.5=66...(3) QD2 LEU 12 - HH2 TRP 16 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10299 from cnoeabs.peaks (7.32, 1.38, 26.78 ppm; 5.50 A increased from 5.18 A): 1 out of 3 assignments used, quality = 1.00: H ASN 20 + HG LEU 17 OK 100 100 100 100 5.1-5.5 6237/3.0=97, 8116/2.1=97...(5) QE PHE 104 - HG LEU 17 far 0 100 0 - 8.4-10.1 HZ PHE 10 - HG13 ILE 11 far 0 49 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 10300 from cnoeabs.peaks (7.29, 0.84, 25.77 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.96: H ASN 20 + QD1 LEU 17 OK 96 96 100 100 3.0-4.3 8116=92, 6237/3.1=80...(9) QE PHE 104 - HG LEU 15 far 0 95 0 - 7.5-8.6 QE PHE 104 - QD1 LEU 17 far 0 96 0 - 8.3-9.8 HE3 TRP 80 - QD1 LEU 17 far 0 100 0 - 8.4-9.6 H ASN 20 - HG LEU 15 far 0 95 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 10301 from cnoeabs.peaks (8.85, 0.84, 22.53 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.84: H GLU 101 + QG2 VAL 102 OK 84 84 100 100 3.3-3.6 8525=92, 7268/7279=74...(9) H LYS 13 - QG2 VAL 102 far 0 84 0 - 5.8-6.1 H SER 105 - QD2 LEU 17 far 0 97 0 - 7.8-8.3 H TRP 80 - QG2 VAL 102 far 0 55 0 - 7.9-8.5 H SER 105 - QG2 VAL 102 far 0 78 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 10302 from cnoeabs.peaks (4.69, 5.05, 52.91 ppm; 4.58 A increased from 3.86 A): 0 out of 6 assignments used, quality = 0.00: HA TRP 16 - HA LEU 17 lone 1 93 100 1 4.4-4.4 HA ASN 108 - HA LEU 17 far 0 100 0 - 5.7-18.7 HA LEU 36 - HA GLN 27 far 0 43 0 - 6.2-6.3 HA LEU 12 - HA GLN 27 far 0 55 0 - 7.9-8.1 HA HIS 7 - HA GLN 27 far 0 54 0 - 9.9-10.3 HA SER 105 - HA LEU 17 far 0 91 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 10303 from cnoeabs.peaks (0.49, 0.84, 22.53 ppm; 3.66 A increased from 3.26 A): 1 out of 5 assignments used, quality = 0.78: QG2 VAL 14 + QG2 VAL 102 OK 78 79 100 99 3.3-3.5 8095/2.1=82...(11) HG3 LYS 98 - QG2 VAL 102 far 0 78 0 - 5.8-8.3 QD2 LEU 51 - QG2 VAL 102 far 0 80 0 - 6.3-6.6 HG12 ILE 77 - QG2 VAL 102 far 0 80 0 - 7.5-7.9 QG2 VAL 14 - QD2 LEU 17 far 0 98 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 10306 from cnoeabs.peaks (6.93, 2.42, 33.69 ppm; 4.57 A): 2 out of 9 assignments used, quality = 1.00: HE22 GLN 19 + HG2 GLN 19 OK 100 100 100 100 3.4-3.6 3.5=100 HE22 GLN 19 + HG3 GLN 19 OK 75 75 100 100 3.8-4.1 3.5=100 HZ3 TRP 48 - HG3 GLN 49 far 0 50 0 - 7.1-7.4 QE PHE 41 - HG3 GLN 19 far 0 42 0 - 7.5-11.6 QE PHE 41 - HG2 GLN 19 far 0 65 0 - 7.5-10.7 H LEU 17 - HG2 GLN 19 far 0 99 0 - 7.8-8.5 QD PHE 41 - HG3 GLN 19 far 0 51 0 - 7.9-11.0 QD PHE 41 - HG2 GLN 19 far 0 77 0 - 8.1-10.3 H LEU 17 - HG3 GLN 19 far 0 73 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 10307 from cnoeabs.peaks (0.81, 5.61, 47.96 ppm; 4.79 A): 2 out of 5 assignments used, quality = 1.00: QG2 ILE 23 + HA ALA 22 OK 100 100 100 100 3.3-3.7 8911=100, 6285/6281=74...(8) QD1 LEU 17 + HA ALA 22 OK 22 75 35 83 4.6-5.3 8126/2.1=39...(5) QD2 LEU 17 - HA ALA 22 far 0 61 0 - 7.0-7.9 QD1 LEU 109 - HA ALA 22 far 0 65 0 - 7.5-19.5 HG LEU 15 - HA ALA 22 far 0 65 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 10308 from cnoeabs.peaks (1.23, 5.61, 47.96 ppm; 5.04 A): 2 out of 2 assignments used, quality = 1.00: HG13 ILE 23 + HA ALA 22 OK 100 100 100 100 3.9-4.0 8910=94, 635/6281=82...(8) HB3 LEU 15 + HA ALA 22 OK 90 100 90 100 4.8-5.6 8128/2.1=98, ~8127=81...(8) Violated in 0 structures by 0.00 A. Peak 10309 from cnoeabs.peaks (0.83, 4.45, 58.32 ppm; 4.01 A): 1 out of 15 assignments used, quality = 0.76: QD1 LEU 17 + HA VAL 21 OK 76 100 100 76 2.8-3.9 8126/10310=44...(3) QD1 LEU 109 - HA SER 107 poor 9 46 20 - 3.8-7.1 QG1 VAL 6 - HA SER 9 far 7 66 10 - 4.0-8.1 QG2 VAL 6 - HA SER 9 far 0 68 0 - 4.9-7.5 QD2 LEU 17 - HA VAL 21 far 0 99 0 - 5.0-5.4 QG2 ILE 23 - HA VAL 21 far 0 75 0 - 5.3-5.7 QD2 LEU 17 - HA SER 107 far 0 46 0 - 5.8-12.9 HG LEU 15 - HA SER 107 far 0 46 0 - 6.2-11.2 HG LEU 15 - HA VAL 21 far 0 100 0 - 6.3-6.9 QD1 LEU 109 - HA VAL 21 far 0 100 0 - 7.1-17.7 QG2 ILE 11 - HA SER 9 far 0 60 0 - 7.6-7.7 QD1 LEU 17 - HA SER 107 far 0 47 0 - 7.9-14.6 QG1 VAL 103 - HA SER 107 far 0 24 0 - 8.2-11.0 QG2 VAL 25 - HA SER 9 far 0 63 0 - 9.6-9.7 QD1 LEU 12 - HA VAL 21 far 0 98 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 10310 from cnoeabs.peaks (4.47, 0.13, 21.17 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.86: HA VAL 21 + QB ALA 22 OK 86 88 100 97 3.9-4.0 576/2.9=66, 5.0=59...(6) HA GLN 19 - QB ALA 22 far 0 82 0 - 9.4-9.7 HA SER 107 - QB ALA 22 far 0 98 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 10311 from cnoeabs.peaks (1.87, 0.75, 13.70 ppm; 3.66 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 103 - QD1 ILE 11 far 0 95 0 - 5.1-5.6 HB VAL 76 - QD1 ILE 23 far 0 84 0 - 5.2-5.7 HB3 LEU 12 - QD1 ILE 23 far 0 99 0 - 6.7-7.1 HB3 LEU 12 - QD1 ILE 11 far 0 93 0 - 6.8-6.9 HB2 GLU 110 - QD1 ILE 11 far 0 85 0 - 8.5-23.4 HB VAL 103 - QD1 ILE 23 far 0 100 0 - 9.2-9.7 HG3 PRO 35 - QD1 ILE 11 far 0 71 0 - 9.3-9.6 HG3 GLU 56 - QD1 ILE 23 far 0 87 0 - 10.0-10.5 HB3 ARG 44 - QD1 ILE 23 far 0 98 0 - 10.0-10.8 Violated in 20 structures by 0.99 A. Peak 10312 from cnoeabs.peaks (0.98, 0.20, 23.38 ppm; 5.13 A increased from 4.56 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 25 + QB ALA 24 OK 100 100 100 100 5.0-5.1 2.1/8149=95, 4.0/6304=80...(10) QG2 THR 37 + QB ALA 24 OK 89 94 95 99 5.0-5.3 8266/6304=73...(6) HB2 LEU 15 - QB ALA 24 poor 15 90 70 24 5.0-5.4 11191/10747=21, 344/8957=2 QG1 VAL 14 - QB ALA 24 far 0 75 0 - 5.7-5.9 QG1 VAL 76 - QB ALA 24 far 0 61 0 - 7.0-7.5 QG2 THR 33 - QB ALA 24 far 0 61 0 - 8.1-8.2 HG13 ILE 28 - QB ALA 24 far 0 85 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 10313 from cnoeabs.peaks (1.14, 0.20, 23.38 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 13 + QB ALA 24 OK 100 100 100 100 3.1-3.5 8540=99, 3.0/8797=60...(14) HG2 LYS 13 + QB ALA 24 OK 95 100 95 100 4.2-4.5 1.8/8540=89, 3.0/8797=60...(13) HB2 LEU 12 - QB ALA 24 far 0 59 0 - 6.5-6.6 HB2 LEU 51 - QB ALA 24 far 0 61 0 - 6.5-7.1 HB VAL 14 - QB ALA 24 far 0 93 0 - 6.5-6.8 QD1 LEU 36 - QB ALA 24 far 0 99 0 - 7.5-7.7 HG LEU 51 - QB ALA 24 far 0 75 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 10314 from cnoeabs.peaks (1.71, 4.25, 50.30 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 23 + HA ALA 24 OK 100 100 100 100 3.6-3.9 6295/3.0=67, 4.0/8956=52...(13) HB VAL 25 + HA ALA 24 OK 100 100 100 100 4.5-4.5 2.1/8779=95...(10) HB3 LEU 36 - HA ALA 24 far 0 73 0 - 6.8-7.1 HG LEU 55 - HA ALA 24 far 0 79 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 10315 from cnoeabs.peaks (2.48, 0.20, 23.38 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.98: HE3 LYS 13 + QB ALA 24 OK 90 100 90 100 2.9-5.2 8807=100, 1.8/8802=88...(9) HB3 TYR 39 + QB ALA 24 OK 82 82 100 100 4.4-4.9 3.0/9199=90, 2.5/8147=83...(7) Violated in 0 structures by 0.00 A. Peak 10316 from cnoeabs.peaks (2.59, 0.20, 23.38 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: HE2 LYS 13 + QB ALA 24 OK 100 100 100 100 3.5-4.7 8802=100, 1.8/8807=88...(9) Violated in 0 structures by 0.00 A. Peak 10318 from cnoeabs.peaks (8.89, 5.11, 60.23 ppm; 4.83 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.85: H ALA 24 + HA VAL 25 OK 85 85 100 99 4.7-4.8 ~6303=46, ~6304=46...(13) H LEU 15 - HA VAL 25 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10320 from cnoeabs.peaks (0.78, 1.71, 35.27 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 36 + HB VAL 25 OK 97 99 100 98 3.3-3.5 8247/2.1=83...(10) QG2 ILE 90 + HB3 LYS 88 OK 63 93 70 96 2.6-4.2 10570/10565=47...(12) QG2 VAL 69 - HB VAL 25 far 0 100 0 - 4.9-5.5 QD1 ILE 23 - HB VAL 25 far 0 85 0 - 6.0-6.4 HB3 LEU 55 - HB VAL 25 far 0 99 0 - 7.0-7.6 QG2 ILE 23 - HB VAL 25 far 0 87 0 - 7.8-7.9 QD1 ILE 11 - HB VAL 25 far 0 98 0 - 8.0-8.2 HG2 LYS 52 - HB VAL 25 far 0 97 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10321 from cnoeabs.peaks (1.42, 0.85, 24.01 ppm; 3.36 A): 0 out of 17 assignments used, quality = 0.00: HG LEU 70 - QD1 LEU 51 far 0 82 0 - 4.1-4.6 HG LEU 70 - QG2 VAL 25 far 0 100 0 - 4.9-5.3 HB3 LYS 52 - QD1 LEU 51 far 0 63 0 - 5.3-6.2 QB ALA 47 - QD1 LEU 12 far 0 98 0 - 5.3-5.7 HG LEU 70 - QD1 LEU 12 far 0 98 0 - 5.4-5.7 QB ALA 47 - QD1 LEU 51 far 0 82 0 - 5.5-5.7 HB2 LEU 36 - QG2 VAL 25 far 0 63 0 - 5.9-6.2 QB ALA 47 - QG2 VAL 25 far 0 100 0 - 6.0-6.2 HB2 LEU 36 - QD1 LEU 51 far 0 46 0 - 6.4-6.8 QB ALA 57 - QD1 LEU 51 far 0 71 0 - 6.6-7.2 HG13 ILE 11 - QG2 VAL 25 far 0 100 0 - 6.7-6.9 HB3 LYS 52 - QG2 VAL 25 far 0 84 0 - 7.1-8.4 HG13 ILE 11 - QD1 LEU 12 far 0 99 0 - 7.4-7.7 HB3 LYS 52 - QD1 LEU 12 far 0 81 0 - 7.6-9.2 HB2 LEU 36 - QD1 LEU 12 far 0 61 0 - 8.2-8.7 QB ALA 57 - QG2 VAL 25 far 0 92 0 - 8.3-9.1 HG13 ILE 11 - QD1 LEU 51 far 0 83 0 - 8.6-8.9 Violated in 20 structures by 0.28 A. Peak 10323 from cnoeabs.peaks (5.05, 2.32, 43.62 ppm; 4.51 A): 3 out of 4 assignments used, quality = 0.99: HA PRO 35 + HB3 ASP 26 OK 85 100 100 85 3.5-3.9 8549/3.0=78, ~9132=31 HA PRO 35 + HB2 ASP 26 OK 77 100 90 85 4.5-4.6 8549/3.0=78, ~9132=31 HA GLN 27 + HB3 ASP 26 OK 68 87 80 97 4.5-4.7 2.9/6323=85, ~6322=40...(7) HA GLN 27 - HB2 ASP 26 far 0 88 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 10324 from cnoeabs.peaks (7.26, 5.03, 53.30 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 10 + HA GLN 27 OK 99 99 100 100 4.0-4.4 2.2/9015=86...(13) HH2 TRP 60 - HA GLN 27 far 10 100 10 - 4.5-5.0 HZ3 TRP 60 - HA GLN 27 far 0 61 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 10327 from cnoeabs.peaks (1.10, 2.07, 33.17 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 8 + HG2 GLN 27 OK 97 97 100 100 3.1-3.2 8032=97, 8031/711=80...(11) Violated in 0 structures by 0.00 A. Peak 10329 from cnoeabs.peaks (3.94, 0.68, 12.63 ppm; 5.49 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.99: HB THR 33 + QD1 ILE 28 OK 99 99 100 100 5.2-5.3 2.1/9104=100, 9103=99...(13) HA3 GLY 30 - QD1 ILE 28 far 0 91 0 - 7.1-7.1 Violated in 0 structures by 0.00 A. Peak 10330 from cnoeabs.peaks (3.65, 4.25, 61.29 ppm; 5.21 A increased from 4.63 A): 3 out of 5 assignments used, quality = 0.99: HB3 SER 34 + HA ILE 28 OK 96 100 100 96 4.9-5.0 6430/9023=83, 9117/8223=78 HB2 SER 9 + HA ILE 28 OK 75 100 75 100 4.7-5.7 8036/3.0=67, 9049/3.0=65...(15) HB3 SER 9 + HA ILE 28 OK 25 100 25 100 4.9-6.6 ~8036=50, ~8038=50...(17) HD3 PRO 100 - HA VAL 102 far 0 70 0 - 7.2-7.5 HA2 GLY 30 - HA ILE 28 far 0 71 0 - 7.9-7.9 Violated in 0 structures by 0.00 A. Peak 10331 from cnoeabs.peaks (3.94, 4.25, 61.29 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: HB THR 33 + HA ILE 28 OK 100 100 100 100 3.7-3.8 9111=100, 2.1/8221=98...(13) HA3 GLY 30 - HA ILE 28 far 0 85 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 10336 from cnoeabs.peaks (8.02, 0.78, 17.00 ppm; 4.88 A): 2 out of 4 assignments used, quality = 0.96: H GLY 32 + QG2 ILE 28 OK 93 98 100 95 4.1-4.2 10813/6369=88...(4) H LYS 88 + QG2 ILE 90 OK 45 76 60 98 4.6-5.8 3.0/9036=74...(8) H GLN 50 - QG2 ILE 23 far 0 59 0 - 7.6-8.0 HD22 ASN 68 - QG2 ILE 28 far 0 91 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10343 from cnoeabs.peaks (7.30, 0.69, 83.29 ppm; 3.45 A): 0 out of 0 assignments used, quality = 0.00: Peak 10344 from cnoeabs.peaks (9.16, 0.72, 20.00 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.94: H GLN 27 + QG2 VAL 29 OK 94 94 100 100 4.9-5.0 6321/8215=76...(9) Violated in 0 structures by 0.00 A. Peak 10345 from cnoeabs.peaks (5.24, 1.81, 33.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: HA THR 33 + HB VAL 29 OK 99 99 100 100 3.9-4.0 8224/2.1=93...(7) Violated in 0 structures by 0.00 A. Peak 10346 from cnoeabs.peaks (0.78, 5.25, 59.81 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 28 + HA THR 33 OK 100 100 100 100 3.2-3.3 8179=93, 6369/8181=71...(18) QD1 ILE 11 - HA THR 33 far 0 96 0 - 4.2-4.4 QG1 VAL 29 - HA THR 33 far 0 77 0 - 5.1-5.2 QD2 LEU 36 - HA THR 33 far 0 99 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 10350 from cnoeabs.peaks (0.72, 3.65, 64.80 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 29 + HB3 SER 34 OK 100 100 100 100 1.9-2.0 8188=88, 8232/1.8=66...(15) QG1 VAL 29 - HB3 SER 34 far 0 79 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 10351 from cnoeabs.peaks (2.04, 0.79, 25.52 ppm; 5.06 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.73: HG2 GLN 27 + QD2 LEU 36 OK 73 73 100 100 4.9-5.0 8254/2.1=93, ~9164=71...(18) HG2 PRO 35 - QD2 LEU 36 far 0 88 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 10352 from cnoeabs.peaks (10.42, 1.15, 24.55 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.96: HE1 TRP 60 + QD1 LEU 36 OK 96 96 100 100 3.6-3.9 9598=96, 2.8/8239=89...(14) Violated in 0 structures by 0.00 A. Peak 10353 from cnoeabs.peaks (7.12, 4.52, 58.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 40 + HA TYR 39 OK 98 99 100 99 4.3-4.6 10771=87, 6488/6480=83...(4) HZ PHE 40 - HA TYR 39 far 0 81 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 10354 from cnoeabs.peaks (8.82, 4.52, 58.40 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.96: H ILE 23 + HA TYR 39 OK 96 98 100 99 4.0-4.3 8562/6480=81...(4) H LYS 13 - HA TYR 39 far 0 65 0 - 7.0-7.4 H GLU 63 - HA SER 4 far 0 35 0 - 9.0-20.6 Violated in 0 structures by 0.00 A. Peak 10365 from cnoeabs.peaks (2.94, 2.68, 40.80 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 82 + HB2 ASP 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 78 - HB2 ASP 82 far 0 63 0 - 5.8-8.0 HD3 ARG 66 - HB3 ASP 65 far 0 25 0 - 6.4-7.4 HD3 ARG 44 - HB2 PHE 40 far 0 63 0 - 9.2-12.4 HB2 TRP 60 - HB3 ASP 65 far 0 34 0 - 9.9-10.2 HD2 ARG 44 - HB2 PHE 40 far 0 65 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 10366 from cnoeabs.peaks (2.68, 2.68, 40.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HB2 ASP 82 OK 100 100 - 100 HB2 PHE 40 + HB2 PHE 40 OK 80 80 - 100 HB3 ASP 65 + HB3 ASP 65 OK 33 33 - 100 Peak 10367 from cnoeabs.peaks (4.42, 2.68, 40.80 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 82 + HB2 ASP 82 OK 100 100 100 100 2.7-3.0 3.0=100 HA ASN 78 - HB2 ASP 82 far 0 65 0 - 5.1-7.3 HA VAL 21 - HB2 PHE 40 far 0 61 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 10368 from cnoeabs.peaks (4.42, 2.94, 40.80 ppm; 2.98 A): 1 out of 6 assignments used, quality = 1.00: * HA ASP 82 + HB3 ASP 82 OK 100 100 100 100 2.7-3.0 10382=100, 3.0/10378=47...(6) HA VAL 103 - HB2 PHE 104 far 0 69 0 - 4.3-4.5 HA ASN 78 - HB3 ASP 82 far 0 65 0 - 5.0-7.2 HA VAL 103 - HB3 PHE 104 far 0 70 0 - 5.6-5.7 HA VAL 21 - HB3 PHE 104 far 0 68 0 - 9.3-10.4 HA GLU 101 - HB2 PHE 104 far 0 93 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10369 from cnoeabs.peaks (2.68, 2.94, 40.80 ppm; 2.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HB3 ASP 82 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 84 - HB3 ASP 82 far 0 95 0 - 8.8-11.5 HB2 ASN 87 - HB3 ASP 82 far 0 98 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10370 from cnoeabs.peaks (4.72, 2.94, 40.80 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.77: HA PHE 79 + HB3 ASP 82 OK 77 93 100 83 2.3-3.7 10371/1.8=70...(4) HA TRP 16 - HB3 PHE 104 far 0 91 0 - 6.6-7.2 HA TRP 16 - HB2 PHE 104 far 0 90 0 - 8.1-8.7 HA ASN 108 - HB2 PHE 104 far 0 64 0 - 9.8-13.9 HA ASN 108 - HB3 PHE 104 far 0 64 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 10371 from cnoeabs.peaks (4.73, 2.68, 40.80 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.88: HA PHE 79 + HB2 ASP 82 OK 88 100 100 89 2.4-3.7 10370/1.8=70...(4) Violated in 0 structures by 0.00 A. Peak 10372 from cnoeabs.peaks (7.66, 2.68, 40.80 ppm; 4.18 A increased from 3.93 A): 1 out of 6 assignments used, quality = 0.73: QD PHE 79 + HB2 ASP 82 OK 73 81 100 90 3.3-4.1 3.7/10371=57...(6) H LYS 84 - HB2 ASP 82 far 0 100 0 - 4.8-5.5 H LEU 51 - HB2 PHE 40 far 0 49 0 - 5.4-6.0 H VAL 69 - HB3 ASP 65 far 0 34 0 - 6.1-6.3 H GLU 54 - HB2 PHE 40 far 0 74 0 - 9.0-9.3 HD21 ASN 20 - HB2 PHE 40 far 0 70 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 10373 from cnoeabs.peaks (7.27, 2.94, 40.80 ppm; 4.51 A): 1 out of 10 assignments used, quality = 0.97: HE22 GLN 86 + HB3 ASP 82 OK 97 100 100 97 2.4-4.3 10032/1.8=75, ~10033=60...(4) QE PHE 79 - HB3 ASP 82 far 3 59 5 - 4.5-5.6 HZ PHE 79 - HB3 ASP 82 far 0 94 0 - 5.6-7.1 QD PHE 99 - HB2 PHE 104 far 0 60 0 - 6.5-7.8 HE3 TRP 80 - HB3 ASP 82 far 0 70 0 - 6.8-8.2 QD PHE 99 - HB3 PHE 104 far 0 61 0 - 6.9-8.0 H PHE 99 - HB2 PHE 104 far 0 91 0 - 7.1-8.2 HH2 TRP 42 - HB3 ASP 82 far 0 99 0 - 7.7-9.8 H PHE 99 - HB3 PHE 104 far 0 92 0 - 8.2-9.1 QD PHE 99 - HB3 ASP 82 far 0 70 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 10374 from cnoeabs.peaks (7.52, 2.68, 40.80 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.93: * H LEU 83 + HB2 ASP 82 OK 93 100 95 98 2.8-3.7 10376/1.8=68, 4.3=56...(8) HZ2 TRP 42 - HB2 ASP 82 far 0 99 0 - 7.6-9.1 Violated in 3 structures by 0.01 A. Peak 10375 from cnoeabs.peaks (8.45, 2.68, 40.80 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.98: * H ASP 82 + HB2 ASP 82 OK 98 99 100 99 2.2-3.0 10363=85, 10378/1.8=70...(7) H TRP 48 - HB2 PHE 40 far 0 49 0 - 5.5-5.7 H ASN 78 - HB2 ASP 82 far 0 100 0 - 6.6-8.6 H ALA 22 - HB2 PHE 40 far 0 87 0 - 7.3-7.5 H HIS 7 - HB3 ASP 65 far 0 35 0 - 9.2-12.7 H LEU 55 - HB3 ASP 65 far 0 45 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10376 from cnoeabs.peaks (7.52, 2.94, 40.80 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.99: H LEU 83 + HB3 ASP 82 OK 99 100 100 99 2.9-3.7 10374/1.8=77, 4.3=63...(7) H GLN 86 - HB3 ASP 82 far 0 61 0 - 5.0-6.3 H ALA 95 - HB3 PHE 104 far 0 88 0 - 7.0-7.8 H ALA 95 - HB2 PHE 104 far 0 87 0 - 7.0-8.0 HZ2 TRP 42 - HB3 ASP 82 far 0 98 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 10377 from cnoeabs.peaks (7.65, 2.94, 40.80 ppm; 4.25 A): 3 out of 11 assignments used, quality = 0.95: HE22 GLN 96 + HB2 PHE 104 OK 87 91 100 95 2.0-3.8 10959/2.5=46...(10) QD PHE 79 + HB3 ASP 82 OK 55 63 90 96 3.2-4.5 10372/1.8=77...(6) HE22 GLN 96 + HB3 PHE 104 OK 21 92 25 89 3.7-5.3 10959/2.5=46...(8) H LYS 84 - HB3 ASP 82 far 0 99 0 - 4.9-5.4 HE3 TRP 16 - HB3 PHE 104 far 0 66 0 - 5.0-6.0 HE3 TRP 16 - HB2 PHE 104 far 0 66 0 - 6.4-7.1 H GLU 94 - HB3 PHE 104 far 0 94 0 - 8.2-9.2 HD21 ASN 108 - HB3 PHE 104 far 0 93 0 - 8.3-15.9 H GLU 94 - HB2 PHE 104 far 0 93 0 - 8.4-9.2 HD21 ASN 108 - HB2 PHE 104 far 0 92 0 - 8.6-17.1 QD PHE 79 - HB3 PHE 104 far 0 55 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 10378 from cnoeabs.peaks (8.46, 2.94, 40.80 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.99: * H ASP 82 + HB3 ASP 82 OK 99 100 100 99 2.1-3.0 10364=90, 10375/1.8=66...(6) H ASN 78 - HB3 ASP 82 far 0 100 0 - 6.6-8.4 H ALA 22 - HB3 PHE 104 far 0 94 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 10379 from cnoeabs.peaks (7.26, 2.68, 40.80 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.95: HE22 GLN 86 + HB2 ASP 82 OK 93 99 95 99 2.2-4.4 10032=71, 1.7/10033=69...(5) QE PHE 10 + HB3 ASP 65 OK 32 42 75 99 3.3-4.4 8424/1.8=71, ~8423=53...(12) HZ PHE 79 - HB2 ASP 82 far 0 97 0 - 5.3-6.7 HE3 TRP 80 - HB2 ASP 82 far 0 61 0 - 6.8-8.0 HE3 TRP 60 - HB3 ASP 65 far 0 23 0 - 7.5-7.9 HH2 TRP 42 - HB2 ASP 82 far 0 98 0 - 8.2-10.1 HH2 TRP 60 - HB3 ASP 65 far 0 45 0 - 8.3-8.7 QD PHE 99 - HB2 ASP 82 far 0 61 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 10380 from cnoeabs.peaks (4.42, 4.42, 57.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 82 + HA ASP 82 OK 100 100 - 100 Peak 10381 from cnoeabs.peaks (3.16, 4.42, 57.20 ppm; 3.58 A): 0 out of 1 assignment used, quality = 0.00: HB3 ASN 85 - HA ASP 82 far 0 82 0 - 4.9-5.5 Violated in 20 structures by 1.78 A. Peak 10382 from cnoeabs.peaks (2.94, 4.42, 57.20 ppm; 2.89 A): 1 out of 2 assignments used, quality = 0.98: * HB3 ASP 82 + HA ASP 82 OK 98 100 100 98 2.7-3.0 10368=91, 10378/3.0=44...(6) HB3 ASN 78 - HA ASP 82 far 0 63 0 - 6.7-8.7 Violated in 3 structures by 0.01 A. Peak 10383 from cnoeabs.peaks (2.68, 4.42, 57.20 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 82 + HA ASP 82 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 84 - HA ASP 82 far 0 98 0 - 7.1-9.8 HB2 ASN 87 - HA ASP 82 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10384 from cnoeabs.peaks (2.48, 4.42, 57.20 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.76: HG3 GLN 86 + HA ASP 82 OK 63 79 100 80 3.5-4.0 10633=48, 10644/10389=27...(5) HG3 GLN 81 + HA ASP 82 OK 36 91 45 87 3.5-5.9 10629/3.0=49, ~10393=35...(9) HE2 LYS 98 - HA ASP 82 far 0 71 0 - 9.6-12.5 HE3 LYS 98 - HA ASP 82 far 0 77 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 10385 from cnoeabs.peaks (2.94, 2.94, 40.80 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ASP 82 + HB3 ASP 82 OK 100 100 - 100 HB3 PHE 104 + HB3 PHE 104 OK 94 94 - 100 HB2 PHE 104 + HB2 PHE 104 OK 92 92 - 100 Peak 10386 from cnoeabs.peaks (7.20, 4.42, 57.20 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.96: * HD21 ASN 85 + HA ASP 82 OK 96 96 100 100 1.9-4.3 10014=92, 1.7/10389=89...(5) HZ3 TRP 80 - HA ASP 82 far 0 91 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 10388 from cnoeabs.peaks (7.53, 4.42, 57.20 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: H LEU 83 + HA ASP 82 OK 100 100 100 100 3.5-3.5 3.6=100 H GLN 86 + HA ASP 82 OK 39 79 95 52 3.9-4.2 4.6/10391=39, 5.0/10384=21 HZ2 TRP 42 - HA ASP 82 far 0 90 0 - 7.4-8.2 HD21 ASN 78 - HA ASP 82 far 0 71 0 - 8.8-9.7 HD22 ASN 87 - HA ASP 82 far 0 94 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 10389 from cnoeabs.peaks (7.96, 4.42, 57.20 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.83: * HD22 ASN 85 + HA ASP 82 OK 83 95 95 92 2.2-4.1 10015=70, 1.7/10386=61...(5) Violated in 1 structures by 0.02 A. Peak 10390 from cnoeabs.peaks (8.46, 4.42, 57.20 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HA ASP 82 OK 100 100 100 100 2.8-2.9 3.0=100 H ASN 78 - HA ASP 82 far 0 100 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 10391 from cnoeabs.peaks (8.76, 4.42, 57.20 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.65: * H ASN 85 + HA ASP 82 OK 65 98 100 66 3.4-3.7 5.6/10389=36...(4) H ILE 90 - HA ASP 82 far 0 71 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 10395 from cnoeabs.peaks (4.59, 7.07, 130.15 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: HB THR 37 + QE PHE 40 OK 100 100 100 100 2.7-3.3 2.1/10400=81...(16) HA PHE 41 - QE PHE 40 far 0 80 0 - 8.1-8.2 HA ASN 71 - QE PHE 99 far 0 79 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 10396 from cnoeabs.peaks (3.46, 7.07, 130.15 ppm; 4.30 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 51 + QE PHE 40 OK 100 100 100 100 2.4-3.1 8325=97, 1483/8157=75...(21) HB2 SER 38 + QE PHE 40 OK 84 88 100 95 2.7-3.9 8271=67, 1.8/8272=46...(7) HA ALA 95 + QE PHE 99 OK 57 79 85 85 3.5-4.7 8521/2.2=47, ~10856=40...(5) HB3 TRP 80 - QE PHE 99 far 0 80 0 - 6.2-6.8 HA GLN 49 - QE PHE 40 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 10397 from cnoeabs.peaks (2.34, 7.07, 130.15 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 54 + QE PHE 40 OK 99 99 100 100 2.4-3.7 8345/10400=70, ~8337=70...(14) HG2 GLU 75 + QE PHE 99 OK 41 50 90 91 4.3-4.9 1.8/9945=49, 3.0/2301=24...(9) HB2 GLU 101 - QE PHE 99 far 0 75 0 - 8.1-9.2 HB2 GLN 81 - QE PHE 99 far 0 73 0 - 8.7-10.6 HB2 PRO 100 - QE PHE 99 far 0 56 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 10398 from cnoeabs.peaks (2.26, 7.07, 130.15 ppm; 4.59 A): 3 out of 11 assignments used, quality = 1.00: HG3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.6-4.2 8337/2.2=93, 1.8/9946=72...(12) HB2 GLU 75 + QE PHE 99 OK 80 80 100 99 2.2-3.2 9962/9922=44...(14) HB3 GLU 75 + QE PHE 99 OK 79 80 100 98 2.0-2.5 3.0/9945=39...(14) HB3 GLN 72 - QE PHE 99 far 0 76 0 - 6.4-7.3 HG3 GLU 101 - QE PHE 99 far 0 71 0 - 6.7-7.8 HG2 GLN 96 - QE PHE 99 far 0 81 0 - 7.3-9.1 HG2 GLN 72 - QE PHE 99 far 0 56 0 - 7.4-8.1 HG2 GLU 101 - QE PHE 99 far 0 72 0 - 8.3-9.4 HB3 GLN 49 - QE PHE 40 far 0 97 0 - 8.8-9.1 HG3 GLU 94 - QE PHE 99 far 0 78 0 - 9.0-10.4 HG2 GLN 49 - QE PHE 40 far 0 69 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 10399 from cnoeabs.peaks (1.10, 7.07, 130.15 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 51 + QE PHE 40 OK 100 100 100 100 3.2-3.7 3.1/8156=90, 3.0/8325=88...(16) HD3 LYS 98 + QE PHE 99 OK 79 79 100 100 2.7-3.9 10148/2.2=93, ~10731=46...(16) HG LEU 51 - QE PHE 40 far 0 100 0 - 5.3-5.6 HB VAL 14 - QE PHE 99 far 0 72 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 10400 from cnoeabs.peaks (0.99, 7.07, 130.15 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 37 + QE PHE 40 OK 99 99 100 100 3.3-3.9 2.1/10395=65...(17) QG1 VAL 14 - QE PHE 99 far 0 42 0 - 5.3-6.1 QG1 VAL 25 - QE PHE 40 far 0 98 0 - 6.1-6.4 QG2 THR 74 - QE PHE 99 far 0 63 0 - 6.6-7.0 QG1 VAL 14 - QE PHE 40 far 0 59 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 10401 from cnoeabs.peaks (1.43, 5.03, 56.49 ppm; 4.89 A increased from 4.35 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 47 + HA PHE 40 OK 100 100 100 100 4.5-4.8 8309/3.0=88, 8307/3.0=86...(10) Violated in 0 structures by 0.00 A. Peak 10402 from cnoeabs.peaks (0.85, 7.07, 130.15 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 51 + QE PHE 40 OK 100 100 100 100 3.0-3.1 8156=97, 9220/2.2=60...(23) HD2 LYS 98 + QE PHE 99 OK 57 75 80 95 2.8-4.9 ~10148=42, ~10162=39...(16) QG2 VAL 25 - QE PHE 40 far 0 100 0 - 4.3-4.6 QG2 VAL 102 - QE PHE 99 far 0 76 0 - 4.3-5.1 QD1 LEU 12 - QE PHE 40 far 0 100 0 - 6.1-6.6 QD1 LEU 12 - QE PHE 99 far 0 80 0 - 7.9-8.4 QG1 VAL 103 - QE PHE 99 far 0 71 0 - 9.9-10.5 QD1 LEU 17 - QE PHE 40 far 0 95 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10403 from cnoeabs.peaks (1.39, 2.68, 40.80 ppm; 4.05 A): 1 out of 8 assignments used, quality = 0.52: HG LEU 83 + HB2 ASP 82 OK 52 65 85 94 3.6-4.6 2.1/10404=68, ~10247=45...(6) QB ALA 64 - HB3 ASP 65 far 0 43 0 - 4.5-4.8 HB2 LYS 88 - HB2 ASP 82 far 0 100 0 - 6.6-8.8 HG3 LYS 84 - HB2 ASP 82 far 0 98 0 - 7.4-9.3 HD3 LYS 58 - HB3 ASP 65 far 0 33 0 - 8.5-9.0 HD3 LYS 84 - HB2 ASP 82 far 0 96 0 - 8.6-10.2 QB ALA 3 - HB3 ASP 65 far 0 46 0 - 8.9-19.6 HB3 LYS 52 - HB2 PHE 40 far 0 86 0 - 9.8-10.6 Violated in 3 structures by 0.08 A. Peak 10404 from cnoeabs.peaks (0.56, 2.68, 40.80 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 83 + HB2 ASP 82 OK 95 100 95 100 2.6-4.3 2.1/10403=75...(10) QD1 LEU 83 - HB2 ASP 82 far 0 59 0 - 4.9-5.9 QD1 ILE 77 - HB2 PHE 40 far 0 72 0 - 5.1-5.5 QD1 ILE 77 - HB2 ASP 82 far 0 88 0 - 9.7-11.2 Violated in 1 structures by 0.01 A. Peak 10405 from cnoeabs.peaks (9.32, 6.97, 131.04 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.98: H PHE 41 + QE PHE 41 OK 97 97 100 100 4.3-5.1 6503/2.2=97...(5) H TRP 42 + QE PHE 41 OK 29 90 35 93 5.3-6.0 9236/11151=66...(4) Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.83, 6.97, 131.04 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + QE PHE 41 OK 99 99 100 100 1.9-2.2 474/2.2=95, 2.1/10830=87...(11) QD2 LEU 17 + QE PHE 41 OK 96 96 100 100 2.9-4.2 10830=98, 2.1/11146=67...(14) QD1 LEU 109 - QE PHE 41 far 5 97 5 - 4.6-17.0 HG LEU 15 - QE PHE 41 far 0 97 0 - 6.9-7.6 QG2 ILE 23 - QE PHE 41 far 0 85 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.12, 6.97, 131.04 ppm; 4.96 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 15 + QE PHE 41 OK 99 100 100 99 4.1-4.9 8821/2.2=78...(5) QB ALA 22 + QE PHE 41 OK 99 99 100 100 3.1-3.6 11151=99, 8135/2.2=97...(12) Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (5.14, 7.34, 121.96 ppm; 5.94 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.92: HA ASP 46 + HZ3 TRP 42 OK 92 97 100 95 5.9-5.9 9262/2.5=95, ~10715=8 HA ASN 20 - HZ3 TRP 42 far 0 65 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10410 from cnoeabs.peaks (5.10, 8.16, 120.29 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.82: HA ASP 46 + HE3 TRP 42 OK 82 82 100 100 4.1-4.2 3.6/9263=92, 9262=82...(5) HA ASN 20 - HE3 TRP 42 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10411 from cnoeabs.peaks (3.52, 5.62, 53.20 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 43 + HA TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HD2 PRO 43 + HA TRP 42 OK 96 97 100 99 4.4-4.4 4.6=95, ~1203=31...(6) Violated in 0 structures by 0.00 A. Peak 10414 from cnoeabs.peaks (4.22, 2.39, 34.36 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 47 + HG2 GLN 50 OK 100 100 100 100 4.2-4.5 6581/6592=72...(8) Violated in 0 structures by 0.00 A. Peak 10415 from cnoeabs.peaks (4.22, 2.04, 34.36 ppm; 5.56 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 47 + HG3 GLN 50 OK 98 98 100 100 5.2-5.6 10414/1.8=95...(8) HA ALA 24 - HG3 GLN 50 far 0 63 0 - 9.8-10.4 Violated in 1 structures by 0.00 A. Peak 10417 from cnoeabs.peaks (7.11, 1.10, 40.21 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 40 + HB2 LEU 51 OK 94 94 100 100 3.1-3.7 9219=93, 10756/3.0=68...(26) HZ PHE 40 - HB2 LEU 51 far 0 94 0 - 5.6-5.9 HH2 TRP 48 - HB2 LEU 51 far 0 75 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 10418 from cnoeabs.peaks (7.10, 1.48, 40.21 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.96: QD PHE 40 + HB3 LEU 51 OK 88 88 100 100 4.6-5.4 10417/1.8=94...(26) QE PHE 40 + HB3 LEU 51 OK 63 63 100 100 4.6-5.2 8157/3.1=86, 8325/3.0=76...(17) HZ PHE 40 - HB3 LEU 51 far 0 98 0 - 6.7-7.2 HH2 TRP 48 - HB3 LEU 51 far 0 84 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 10419 from cnoeabs.peaks (7.09, 1.11, 26.59 ppm; 5.59 A): 1 out of 4 assignments used, quality = 0.79: QE PHE 40 + HG LEU 51 OK 79 79 100 100 5.3-5.6 8157/2.1=98...(17) QD PHE 40 - HG LEU 51 far 0 75 0 - 6.0-6.4 HZ PHE 40 - HG LEU 51 far 0 100 0 - 7.4-7.6 HH2 TRP 48 - HG LEU 51 far 0 94 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 10420 from cnoeabs.peaks (8.42, 3.47, 57.31 ppm; 4.54 A increased from 4.27 A): 3 out of 7 assignments used, quality = 0.95: H LEU 55 + HA LEU 51 OK 85 85 100 99 4.1-4.4 6689/6677=65...(9) H ASP 53 + HA GLN 49 OK 43 44 100 98 3.8-4.5 6195/1516=46, 6659=44...(11) H ASP 53 + HA LEU 51 OK 41 71 60 95 4.3-4.8 6660/3.6=54...(6) H TRP 48 - HA GLN 49 far 0 72 0 - 5.5-5.5 H TRP 48 - HA LEU 51 far 0 100 0 - 7.0-7.2 H LEU 55 - HA GLN 49 far 0 55 0 - 7.9-8.2 H ALA 73 - HA LEU 51 far 0 63 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 10421 from cnoeabs.peaks (8.40, 0.48, 25.53 ppm; 4.83 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.96: H ALA 73 + QD2 LEU 51 OK 96 96 100 100 4.4-4.6 2.9/8495=94, 9901=92...(7) H TRP 48 - QD2 LEU 51 far 0 95 0 - 5.1-5.5 H ASP 53 - QD2 LEU 51 far 0 98 0 - 6.1-6.7 H VAL 103 - QD2 LEU 51 far 0 88 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 10422 from cnoeabs.peaks (8.89, 0.48, 25.53 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.69: H ALA 24 + QD2 LEU 51 OK 69 77 100 89 4.8-5.0 6297/8144=62...(7) H LYS 13 - QD2 LEU 51 far 0 63 0 - 5.4-5.8 H LEU 15 - QD2 LEU 51 far 0 100 0 - 8.6-9.1 Violated in 1 structures by 0.00 A. Peak 10423 from cnoeabs.peaks (6.70, 0.48, 25.53 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HD1 TRP 48 + QD2 LEU 51 OK 100 100 100 100 3.2-3.9 8478/8495=91, 10773=84...(8) Violated in 0 structures by 0.00 A. Peak 10424 from cnoeabs.peaks (3.81, 0.48, 25.53 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 73 + QD2 LEU 51 OK 100 100 100 100 4.6-4.9 2.1/8495=100...(4) Violated in 0 structures by 0.00 A. Peak 10425 from cnoeabs.peaks (3.93, 0.48, 25.53 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 70 + QD2 LEU 51 OK 98 98 100 100 2.5-2.8 8466=97, 2231/9410=78...(8) Violated in 0 structures by 0.00 A. Peak 10426 from cnoeabs.peaks (3.93, 0.86, 23.70 ppm; 6.00 A): 3 out of 6 assignments used, quality = 0.99: HA LEU 70 + QD1 LEU 51 OK 95 95 100 100 4.7-5.1 10425/2.1=100...(3) HA LEU 70 + QD1 LEU 12 OK 83 86 100 96 4.0-4.3 7023/8487=85...(3) HA LEU 70 + QG2 VAL 25 OK 20 74 100 27 5.0-5.2 10425/1480=26 HA ILE 61 - QD1 LEU 51 far 0 75 0 - 9.1-9.3 HA ILE 61 - QG2 VAL 25 far 0 55 0 - 9.6-9.8 HB THR 33 - QG2 VAL 25 far 0 73 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 10427 from cnoeabs.peaks (0.99, 3.47, 57.31 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 37 + HA LEU 51 OK 99 99 100 100 3.3-4.0 9185=94, 8257/3.9=72...(11) QG1 VAL 25 - HA LEU 51 far 0 98 0 - 6.0-6.1 QG2 THR 74 - HA GLN 49 far 0 54 0 - 8.3-9.0 QG2 THR 37 - HA GLN 49 far 0 70 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 10428 from cnoeabs.peaks (-0.15, 0.86, 23.70 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 70 + QD1 LEU 51 OK 98 99 100 100 3.5-3.7 8468=93, 9410/2.1=87...(11) QD2 LEU 70 - QD1 LEU 12 far 0 91 0 - 4.4-4.7 QD2 LEU 70 - QG2 VAL 25 far 0 79 0 - 4.5-4.7 Violated in 0 structures by 0.00 A. Peak 10429 from cnoeabs.peaks (0.44, 1.11, 26.59 ppm; 3.40 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 55 + HG LEU 51 OK 98 98 100 100 2.6-3.2 8349=97, 8348/2.1=73...(13) QD2 LEU 51 + HG LEU 51 OK 71 71 100 100 2.1-2.1 2.1=100 QD1 LEU 70 - HG LEU 51 far 0 90 0 - 3.7-4.1 HB2 LYS 52 - HG LEU 51 far 0 79 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 10430 from cnoeabs.peaks (0.42, 0.47, 31.50 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HB2 LYS 52 OK 100 100 100 100 2.3-3.8 10431/1.8=80...(21) QD1 LEU 55 - HB2 LYS 52 far 0 99 0 - 4.8-6.4 Violated in 0 structures by 0.00 A. Peak 10431 from cnoeabs.peaks (0.42, 1.40, 31.50 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 70 + HB3 LYS 52 OK 80 100 80 100 2.0-4.3 10430/1.8=72...(22) QD1 LEU 55 - HB3 LYS 52 far 0 98 0 - 4.8-6.5 Violated in 4 structures by 0.04 A. Peak 10432 from cnoeabs.peaks (0.41, 0.79, 23.91 ppm; 4.43 A increased from 3.55 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 70 + HG2 LYS 52 OK 96 96 100 100 1.9-4.3 10433/1.8=77...(17) QD1 LEU 55 - HG2 LYS 52 far 0 85 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 10433 from cnoeabs.peaks (0.41, 0.94, 23.91 ppm; 4.46 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 70 + HG3 LYS 52 OK 96 96 100 100 1.9-4.4 10432/1.8=79...(18) QD1 LEU 55 - HG3 LYS 52 far 0 85 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 10434 from cnoeabs.peaks (0.41, 1.24, 30.05 ppm; 5.01 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 70 + HD2 LYS 52 OK 98 98 100 100 4.0-4.9 8333/1.8=95, 9419/3.0=84...(20) QD1 LEU 55 - HD2 LYS 52 far 0 91 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 10435 from cnoeabs.peaks (6.75, 2.80, 41.80 ppm; 5.25 A increased from 4.42 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 49 + HE3 LYS 52 OK 100 100 100 100 3.6-5.0 9441/1.8=94, 8318/3.0=94...(10) HE21 GLN 89 - HE3 LYS 84 far 10 97 10 - 3.6-15.0 HE21 GLN 86 - HE3 LYS 84 far 0 96 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 10436 from cnoeabs.peaks (2.03, 2.48, 39.72 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.77: HB2 TYR 39 + HB3 TYR 39 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 GLN 50 - HB2 ASP 53 far 0 96 0 - 4.5-6.3 HB2 GLN 49 - HB2 ASP 53 far 0 73 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 10437 from cnoeabs.peaks (2.02, 2.56, 39.72 ppm; 5.80 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.80: HG3 GLN 50 + HB3 ASP 53 OK 80 93 100 86 4.7-5.7 3.9/1400=85 HB2 GLN 49 - HB3 ASP 53 lone 1 65 60 2 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 10438 from cnoeabs.peaks (1.28, 0.77, 41.59 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.98: HB ILE 61 + HB3 LEU 55 OK 98 99 100 100 4.0-4.4 2.1/9616=86, ~8351=40...(15) HG2 ARG 66 - HB3 LEU 55 far 5 99 5 - 4.9-5.4 HG2 LYS 58 - HB3 LEU 55 far 0 100 0 - 6.1-6.5 HG12 ILE 67 - HB3 LEU 55 far 0 68 0 - 9.2-9.5 HD2 LYS 52 - HB3 LEU 55 far 0 59 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10439 from cnoeabs.peaks (1.28, 1.60, 41.59 ppm; 5.42 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 66 + HB2 LEU 55 OK 99 99 100 100 4.4-5.3 2.9/1666=38, ~11010=38...(24) HB ILE 61 + HB2 LEU 55 OK 49 99 50 100 5.4-5.8 10438/1.8=91, ~9616=81...(15) HG2 LYS 58 - HB2 LEU 55 far 0 100 0 - 6.9-7.2 HD2 LYS 52 - HB2 LEU 55 far 0 59 0 - 7.8-8.5 HG12 ILE 67 - HB2 LEU 55 far 0 68 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 10440 from cnoeabs.peaks (1.59, 3.54, 58.74 ppm; 5.03 A): 2 out of 7 assignments used, quality = 0.97: HB2 LEU 55 + HA GLU 56 OK 96 97 100 99 4.1-4.3 3.0/9527=71, 6717/3.0=58...(10) HB2 ARG 66 + HA GLU 56 OK 29 100 30 96 5.0-5.5 3.4/9526=74, 3.4/9525=72...(5) HB3 LYS 58 - HA GLU 56 far 0 63 0 - 5.2-5.4 HD2 LYS 58 - HA GLU 56 far 0 75 0 - 7.3-7.7 HG13 ILE 67 - HA GLU 56 far 0 99 0 - 7.9-8.6 QB ALA 62 - HA GLU 56 far 0 97 0 - 8.3-8.8 HG LEU 36 - HA GLU 56 far 0 87 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10441 from cnoeabs.peaks (1.15, 1.36, 28.83 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HD3 LYS 58 OK 100 100 100 100 3.4-3.6 10873=99, 10871/1.8=86...(21) HG3 ARG 66 - HD3 LYS 58 far 0 92 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 10442 from cnoeabs.peaks (1.14, 1.47, 23.86 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 36 + HG3 LYS 58 OK 100 100 100 100 3.3-3.7 10871/1809=85...(13) Violated in 0 structures by 0.00 A. Peak 10443 from cnoeabs.peaks (6.98, 4.21, 57.89 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.97: H ILE 61 + HA HIS 59 OK 97 98 100 99 3.5-3.5 9628=95, 6790/3.6=67...(5) H LYS 58 - HA HIS 59 far 0 84 0 - 5.3-5.4 H ALA 57 - HA HIS 59 far 0 100 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 10444 from cnoeabs.peaks (6.98, 3.18, 29.86 ppm; 5.24 A increased from 4.93 A): 2 out of 6 assignments used, quality = 0.99: H ILE 61 + HB3 HIS 59 OK 96 99 100 97 4.8-5.1 10443/3.0=85, 6790/4.6=76 H ILE 61 + HB2 HIS 59 OK 72 99 75 97 4.9-5.4 10443/3.0=85, 6790/4.6=76 H LYS 58 - HB2 HIS 59 far 0 77 0 - 6.2-6.9 H LYS 58 - HB3 HIS 59 far 0 77 0 - 6.9-7.5 H ALA 57 - HB2 HIS 59 far 0 100 0 - 7.9-9.0 H ALA 57 - HB3 HIS 59 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 10445 from cnoeabs.peaks (7.28, 3.18, 29.86 ppm; 4.78 A): 0 out of 4 assignments used, quality = 0.00: HE3 TRP 60 - HB3 HIS 59 far 0 85 0 - 7.9-8.8 HE3 TRP 60 - HB2 HIS 59 far 0 85 0 - 7.9-9.3 QE PHE 10 - HB2 HIS 59 far 0 85 0 - 9.9-10.8 QE PHE 10 - HB3 HIS 59 far 0 85 0 - 10.0-10.6 Violated in 20 structures by 2.39 A. Peak 10446 from cnoeabs.peaks (7.76, 3.18, 29.86 ppm; 4.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 10454 from cnoeabs.peaks (6.78, 4.51, 55.39 ppm; 3.38 A): 0 out of 2 assignments used, quality = 0.00: HZ2 TRP 80 - HA GLN 89 far 0 51 0 - 7.8-10.9 HE21 GLN 86 - HA GLN 89 far 0 67 0 - 8.9-10.2 Violated in 20 structures by 5.06 A. Peak 10456 from cnoeabs.peaks (10.44, 0.10, 14.62 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + QD1 ILE 61 OK 100 100 100 100 2.9-3.0 9601=100, 9598/8251=88...(19) Violated in 0 structures by 0.00 A. Peak 10457 from cnoeabs.peaks (8.53, 3.67, 60.07 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: H ILE 67 + HA GLU 63 OK 98 98 100 100 4.0-4.2 6868=75, 6874/1963=75...(15) H GLU 56 - HA GLU 63 far 0 94 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 10459 from cnoeabs.peaks (8.84, 1.58, 18.56 ppm; 3.54 A increased from 2.98 A): 1 out of 1 assignment used, quality = 0.99: H ALA 64 + QB ALA 62 OK 99 99 100 100 3.2-3.5 8410=94, 6837/8412=67...(9) Violated in 0 structures by 0.00 A. Peak 10462 from cnoeabs.peaks (0.67, 1.94, 29.37 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.97: QD1 ILE 90 + HG13 ILE 90 OK 94 94 100 100 2.1-2.1 2.1=100 QD1 ILE 90 + HB2 GLU 94 OK 53 53 100 100 2.1-3.5 10115/3.0=68...(21) QG2 VAL 21 - HG13 ILE 90 far 0 81 0 - 8.0-9.2 QD1 ILE 28 - HB3 GLU 101 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10463 from cnoeabs.peaks (8.00, 4.55, 57.10 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.98: HD22 ASN 68 + HA ASP 65 OK 96 100 100 96 3.8-4.0 6915=61, 6916/2009=42...(7) HD22 ASN 68 + HA ASN 68 OK 40 40 100 100 4.2-4.3 4.4=93, 6916/3.0=88...(6) Violated in 0 structures by 0.00 A. Peak 10464 from cnoeabs.peaks (7.67, 4.55, 57.10 ppm; 4.52 A): 2 out of 7 assignments used, quality = 0.95: H VAL 69 + HA ASP 65 OK 92 95 100 97 4.0-4.2 4.0/8852=57...(7) H VAL 69 + HA ASN 68 OK 35 35 100 100 3.6-3.6 3.6=100 HE21 GLN 19 - HA ASP 18 poor 12 61 20 - 3.5-6.3 HD21 ASN 20 - HA ASP 18 far 0 67 0 - 5.4-9.9 HD21 ASN 108 - HA ASP 18 far 0 78 0 - 7.2-20.1 HE3 TRP 16 - HA ASP 18 far 0 91 0 - 8.5-9.6 H LYS 84 - HA ASP 18 far 0 95 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 10465 from cnoeabs.peaks (4.53, 1.38, 18.12 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.92: HA ASP 65 + QB ALA 64 OK 92 92 100 100 3.8-3.9 4.6=92, 3.0/6844=89...(11) HA ASN 68 - QB ALA 64 far 0 94 0 - 5.3-5.5 HA SER 4 - QB ALA 64 far 0 65 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 10466 from cnoeabs.peaks (7.01, 4.55, 57.10 ppm; 4.82 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.79: QD PHE 10 + HA ASP 65 OK 79 81 100 98 3.8-4.6 8423/3.0=80...(9) QD PHE 10 - HA ASN 68 far 0 27 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10468 from cnoeabs.peaks (-0.13, 0.80, 12.36 ppm; 5.18 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + QD1 ILE 67 OK 99 99 100 100 5.0-5.2 2.1/8429=100...(6) Violated in 0 structures by 0.00 A. Peak 10469 from cnoeabs.peaks (2.06, 0.80, 12.36 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: HB2 GLU 63 - QD1 ILE 67 far 0 63 0 - 5.5-5.8 Violated in 20 structures by 1.66 A. Peak 10470 from cnoeabs.peaks (7.82, 1.25, 28.69 ppm; 5.90 A increased from 5.24 A): 1 out of 2 assignments used, quality = 0.96: H ARG 66 + HG12 ILE 67 OK 96 96 100 100 5.6-5.7 9737/1.8=98...(9) HD22 ASN 71 - HG12 ILE 67 far 0 84 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 10471 from cnoeabs.peaks (8.18, 4.51, 56.73 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.99: H LEU 70 + HA ASN 68 OK 99 99 100 100 4.1-4.3 6941/3.6=81...(8) H PHE 10 - HA ASP 65 far 0 39 0 - 5.8-6.3 H LEU 70 - HA ASP 65 far 0 39 0 - 6.3-6.5 H PHE 10 - HA ASN 68 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 10472 from cnoeabs.peaks (0.43, 1.97, 31.29 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 55 + HB VAL 69 OK 93 100 100 93 3.4-3.9 8450/2.1=79...(4) QD1 LEU 70 - HB VAL 69 far 0 100 0 - 5.8-6.0 QD1 LEU 55 - HB3 GLN 27 far 0 79 0 - 6.7-7.2 QD1 LEU 55 - HB2 GLN 27 far 0 80 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 10473 from cnoeabs.peaks (1.17, 0.78, 22.09 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 12 - QG2 VAL 69 far 0 98 0 - 4.8-5.0 HG3 ARG 66 - QG2 VAL 69 far 0 63 0 - 4.8-5.1 QD1 LEU 36 - QG2 VAL 69 far 0 93 0 - 6.6-6.8 HD3 LYS 52 - QG2 VAL 69 far 0 99 0 - 7.4-8.0 HG3 LYS 13 - QG2 VAL 69 far 0 92 0 - 9.1-9.9 HG2 LYS 13 - QG2 VAL 69 far 0 92 0 - 9.2-9.7 Violated in 20 structures by 0.39 A. Peak 10474 from cnoeabs.peaks (1.10, 0.78, 22.09 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.96: HG LEU 51 + QG2 VAL 69 OK 96 97 100 98 3.4-3.8 2.1/11169=84...(4) HG3 ARG 66 - QG2 VAL 69 far 0 68 0 - 4.8-5.1 HB2 LEU 51 - QG2 VAL 69 far 0 100 0 - 5.8-6.1 QG2 THR 8 - QG2 VAL 69 far 0 98 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 10480 from cnoeabs.peaks (7.31, 0.42, 25.38 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: HZ2 TRP 48 + QD1 LEU 70 OK 100 100 100 100 3.1-3.7 9330=80, 9840/2.1=66...(20) HZ PHE 10 - QD1 LEU 55 far 0 84 0 - 5.6-6.2 HZ2 TRP 48 - QD1 LEU 55 far 0 84 0 - 7.2-7.7 HE3 TRP 60 - QD1 LEU 55 far 0 80 0 - 8.7-9.2 HZ PHE 10 - QD1 LEU 70 far 0 100 0 - 9.3-9.9 HE22 GLN 50 - QD1 LEU 70 far 0 61 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10481 from cnoeabs.peaks (7.07, 0.42, 25.38 ppm; 4.69 A increased from 4.17 A): 2 out of 12 assignments used, quality = 1.00: HH2 TRP 48 + QD1 LEU 70 OK 100 100 100 100 4.2-4.8 2.5/10480=86, 9331=72...(17) QD PHE 10 + QD1 LEU 55 OK 55 57 100 96 4.3-4.6 ~11255=63, 9793/8450=48...(8) QE PHE 40 - QD1 LEU 55 far 0 83 0 - 6.3-6.8 HD21 ASN 68 - QD1 LEU 55 far 0 74 0 - 7.1-7.6 HZ PHE 40 - QD1 LEU 55 far 0 77 0 - 7.7-8.2 QE PHE 40 - QD1 LEU 70 far 0 99 0 - 7.8-8.2 HE22 GLN 72 - QD1 LEU 55 far 0 80 0 - 7.9-8.3 QD PHE 10 - QD1 LEU 70 far 0 75 0 - 7.9-8.2 HH2 TRP 48 - QD1 LEU 55 far 0 85 0 - 8.4-9.0 HE22 GLN 72 - QD1 LEU 70 far 0 98 0 - 8.5-8.8 HD21 ASN 68 - QD1 LEU 70 far 0 93 0 - 8.6-8.7 HZ PHE 40 - QD1 LEU 70 far 0 96 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 10482 from cnoeabs.peaks (8.09, 0.42, 25.38 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H LYS 52 + QD1 LEU 70 OK 100 100 100 100 3.8-4.3 8327/2.1=89, 3.0/9412=67...(14) H LYS 52 - QD1 LEU 55 far 0 85 0 - 4.8-5.6 Violated in 3 structures by 0.00 A. Peak 10483 from cnoeabs.peaks (7.68, 0.42, 25.38 ppm; 4.71 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.85: H VAL 69 + QD1 LEU 55 OK 85 85 100 99 4.4-4.7 2182/8450=80, 9810=77...(4) H VAL 69 - QD1 LEU 70 far 0 100 0 - 5.3-5.6 H LEU 51 - QD1 LEU 70 far 0 98 0 - 5.8-6.3 H LEU 51 - QD1 LEU 55 far 0 81 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 10484 from cnoeabs.peaks (1.51, -0.14, 20.06 ppm; 3.21 A): 2 out of 3 assignments used, quality = 0.93: HB3 LEU 51 + QD2 LEU 70 OK 82 84 100 98 2.2-2.7 3.1/9410=51, 3.0/8469=49...(10) QB ALA 73 + QD2 LEU 70 OK 62 96 65 99 3.1-3.5 8496=63, 8495/9410=50...(12) HG LEU 12 - QD2 LEU 70 far 0 94 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 10485 from cnoeabs.peaks (1.71, -0.14, 20.06 ppm; 5.01 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.68: HG LEU 55 + QD2 LEU 70 OK 68 75 100 90 4.2-4.7 11011/8468=41...(6) HB3 ARG 66 - QD2 LEU 70 far 0 100 0 - 6.3-6.7 HG12 ILE 23 - QD2 LEU 70 far 0 99 0 - 6.4-7.0 HB VAL 25 - QD2 LEU 70 far 0 100 0 - 6.6-7.1 HB3 LEU 36 - QD2 LEU 70 far 0 70 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10486 from cnoeabs.peaks (1.51, 4.59, 55.63 ppm; 4.98 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 73 + HA ASN 71 OK 99 99 100 100 4.8-5.0 7045/10488=76...(9) HB3 LEU 51 - HA ASN 71 far 0 75 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 10487 from cnoeabs.peaks (7.55, 4.59, 55.63 ppm; 4.86 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.96: H GLU 75 + HA ASN 71 OK 96 96 100 99 4.5-4.7 7058/2254=79...(5) HD21 ASN 78 - HA ASN 71 far 0 96 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 10488 from cnoeabs.peaks (8.48, 4.59, 55.63 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.98: H THR 74 + HA ASN 71 OK 98 99 100 99 3.4-3.5 7047/2254=64, 7040=56...(9) H ASN 78 - HA ASN 71 far 0 73 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 10490 from cnoeabs.peaks (8.36, 4.59, 55.63 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.89: H ALA 73 + HA ASN 71 OK 89 90 100 100 4.2-4.4 7003/3.6=73, 6972/2.9=65...(9) H ILE 77 - HA ASN 71 far 0 98 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 10491 from cnoeabs.peaks (8.84, 2.28, 29.27 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: H GLU 101 - HB3 GLN 72 far 0 96 0 - 6.1-6.4 H GLU 101 - HB2 GLU 75 far 0 81 0 - 7.6-8.0 H GLU 101 - HB3 GLU 75 far 0 81 0 - 8.5-8.9 H LYS 13 - HB3 GLN 72 far 0 97 0 - 9.4-9.6 Violated in 20 structures by 1.39 A. Peak 10493 from cnoeabs.peaks (4.19, 3.81, 55.20 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 72 + HA ALA 73 OK 99 99 100 100 4.8-4.8 9878/8078=86...(18) Violated in 0 structures by 0.00 A. Peak 10494 from cnoeabs.peaks (4.21, 1.52, 17.64 ppm; 4.83 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.96: HB THR 74 + QB ALA 73 OK 96 96 100 100 4.7-4.8 3.0/8498=82...(8) HA GLN 72 - QB ALA 73 far 0 71 0 - 5.0-5.0 HA ALA 47 - QB ALA 73 far 0 95 0 - 6.6-6.9 HA VAL 102 - QB ALA 73 far 0 75 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 10495 from cnoeabs.peaks (0.76, 3.81, 55.20 ppm; 4.63 A increased from 4.11 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HA ALA 73 OK 100 100 100 100 4.4-4.6 11153/2.1=100, 8919=99...(6) QG2 VAL 69 - HA ALA 73 far 0 93 0 - 6.8-7.0 HG2 LYS 52 - HA ALA 73 far 0 71 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 10496 from cnoeabs.peaks (6.74, 4.05, 59.39 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: HD22 ASN 78 + HA GLU 75 OK 100 100 100 100 4.4-4.8 8482/9938=83...(9) HD1 TRP 48 - HA GLU 75 far 0 61 0 - 8.0-8.4 Violated in 2 structures by 0.00 A. Peak 10497 from cnoeabs.peaks (8.16, 4.05, 59.39 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H PHE 79 + HA GLU 75 OK 99 100 100 99 3.7-4.4 7141/2359=64...(6) Violated in 0 structures by 0.00 A. Peak 10498 from cnoeabs.peaks (7.91, 4.05, 59.39 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.75: H VAL 76 + HA GLU 75 OK 75 75 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 10499 from cnoeabs.peaks (7.04, 2.27, 29.55 ppm; 3.64 A): 3 out of 10 assignments used, quality = 1.00: QE PHE 99 + HB2 GLU 75 OK 94 98 100 97 2.2-3.2 9945/3.0=39...(14) QE PHE 99 + HB3 GLU 75 OK 92 98 100 95 2.0-2.5 9945/3.0=39, 10851=32...(14) HE22 GLN 72 + HB3 GLN 72 OK 69 69 100 100 1.9-2.0 7017=85, 1.7/7009=75...(10) HD21 ASN 68 - HB3 GLN 72 far 0 77 0 - 4.6-5.0 QE PHE 99 - HB3 GLN 72 far 0 83 0 - 6.4-7.3 HE22 GLN 72 - HB2 GLU 75 far 0 85 0 - 7.3-7.6 HE22 GLN 72 - HB3 GLU 75 far 0 85 0 - 8.7-9.0 HE21 GLN 81 - HB2 GLN 86 far 0 82 0 - 9.7-13.5 HE21 GLN 81 - HB2 GLN 19 far 0 77 0 - 9.9-14.8 QD PHE 10 - HB3 GLN 72 far 0 86 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 10500 from cnoeabs.peaks (8.48, 2.59, 36.10 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: H THR 74 + HG3 GLU 75 OK 100 100 100 100 3.9-4.3 7049/2383=85...(6) H ASN 78 - HG3 GLU 75 far 0 87 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 10501 from cnoeabs.peaks (2.27, 0.29, 21.33 ppm; 3.65 A): 1 out of 9 assignments used, quality = 0.95: HB2 GLU 75 + QG2 VAL 76 OK 95 100 100 95 3.0-3.2 9962/2393=45...(12) HB3 GLU 75 - QG2 VAL 76 far 0 100 0 - 4.2-4.4 HG2 GLN 72 - QG2 VAL 76 far 0 79 0 - 4.2-4.7 HB3 GLN 72 - QG2 VAL 76 far 0 98 0 - 5.1-5.5 HG3 GLU 54 - QD2 LEU 55 far 0 63 0 - 5.5-5.9 HG2 GLN 96 - QG2 VAL 76 far 0 100 0 - 6.5-8.1 HG3 GLU 101 - QG2 VAL 76 far 0 94 0 - 6.6-7.1 HG2 GLU 101 - QG2 VAL 76 far 0 95 0 - 7.6-8.2 HG2 GLN 72 - QD2 LEU 55 far 0 43 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 10502 from cnoeabs.peaks (7.30, 0.29, 21.33 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 99 + QG2 VAL 76 OK 99 100 100 100 2.7-3.0 10168=58, 9921/2393=40...(20) QE PHE 104 + QG2 VAL 76 OK 58 100 60 96 2.8-3.8 2.2/10504=54...(12) HZ PHE 10 - QD2 LEU 55 far 0 57 0 - 4.7-5.2 QE PHE 79 - QG2 VAL 76 far 0 100 0 - 6.9-7.1 HE3 TRP 60 - QD2 LEU 55 far 0 62 0 - 7.5-7.9 HE3 TRP 80 - QG2 VAL 76 far 0 100 0 - 8.6-9.1 HH2 TRP 42 - QG2 VAL 76 far 0 79 0 - 9.5-10.1 HZ2 TRP 48 - QD2 LEU 55 far 0 57 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 10503 from cnoeabs.peaks (7.03, 0.29, 21.33 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.95: QE PHE 99 + QG2 VAL 76 OK 89 90 100 100 3.0-3.4 2.2/10984=62...(19) QD PHE 10 + QD2 LEU 55 OK 53 56 100 94 3.5-3.8 2.2/11255=69...(7) H LYS 58 - QD2 LEU 55 far 0 56 0 - 4.7-5.1 QE PHE 40 - QD2 LEU 55 far 0 30 0 - 5.7-6.1 HE22 GLN 72 - QG2 VAL 76 far 0 70 0 - 6.4-6.7 HD21 ASN 68 - QG2 VAL 76 far 0 81 0 - 8.5-8.9 HD21 ASN 68 - QD2 LEU 55 far 0 44 0 - 8.7-9.2 HE22 GLN 72 - QD2 LEU 55 far 0 37 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 10504 from cnoeabs.peaks (6.87, 0.29, 21.33 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.98: HZ PHE 104 + QG2 VAL 76 OK 98 99 100 99 2.5-3.3 9918/2.1=68...(11) H ASP 65 - QD2 LEU 55 far 0 57 0 - 7.3-7.8 H TRP 60 - QD2 LEU 55 far 0 58 0 - 7.4-7.8 HD1 TRP 42 - QG2 VAL 76 far 0 59 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 10505 from cnoeabs.peaks (8.14, 0.29, 21.33 ppm; 5.40 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.89: H PHE 79 + QG2 VAL 76 OK 89 91 100 98 5.1-5.4 7135/2393=84...(5) H LEU 70 - QD2 LEU 55 far 0 35 0 - 6.2-6.9 H PHE 10 - QD2 LEU 55 far 0 35 0 - 7.6-8.0 H LEU 70 - QG2 VAL 76 far 0 68 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 10506 from cnoeabs.peaks (2.17, 7.31, 131.10 ppm; 5.45 A): 4 out of 10 assignments used, quality = 0.98: HB VAL 102 + QE PHE 104 OK 78 78 100 100 2.0-2.1 4.0/10196=73, 9012=73...(16) HG12 ILE 90 + QE PHE 79 OK 73 73 100 100 3.1-5.0 2.1/10685=99, 9484=56...(6) HB3 GLU 94 + QE PHE 79 OK 47 95 100 50 4.1-5.3 3562/10685=30, 9484=21 HG3 GLN 96 + QE PHE 104 OK 24 60 40 100 5.2-6.2 10964/2.2=60...(10) HG2 GLU 94 - QE PHE 79 far 0 91 0 - 6.0-7.2 HB3 GLU 94 - QE PHE 104 far 0 83 0 - 7.4-8.4 HG12 ILE 90 - QE PHE 104 far 0 62 0 - 8.0-9.6 HG2 GLU 94 - QE PHE 104 far 0 79 0 - 8.8-10.1 HB VAL 102 - QE PHE 79 far 0 90 0 - 9.4-10.1 HG3 GLN 96 - QE PHE 79 far 0 71 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (0.93, 7.31, 131.10 ppm; 4.54 A): 2 out of 9 assignments used, quality = 0.98: QG1 VAL 76 + QE PHE 104 OK 88 88 100 100 2.5-3.6 9918/2.2=81, 9916=64...(14) QG1 VAL 14 + QE PHE 104 OK 81 81 100 100 2.2-3.1 11228=89, 2.1/8817=80...(11) QG2 VAL 103 - QE PHE 104 far 0 58 0 - 5.6-6.4 QG1 VAL 76 - QE PHE 79 far 0 98 0 - 6.2-6.9 HB2 LEU 15 - QE PHE 104 far 0 69 0 - 7.2-8.3 QG1 VAL 14 - QE PHE 79 far 0 93 0 - 7.7-8.8 QG2 THR 74 - QE PHE 79 far 0 71 0 - 9.2-10.0 QG2 THR 74 - QE PHE 104 far 0 60 0 - 9.7-10.5 QG1 VAL 69 - QE PHE 104 far 0 53 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10508 from cnoeabs.peaks (0.85, 7.31, 131.10 ppm; 4.67 A): 2 out of 13 assignments used, quality = 0.98: QG2 VAL 102 + QE PHE 104 OK 89 89 100 100 3.2-3.7 11147/2.2=79...(17) HD2 LYS 98 + QE PHE 79 OK 84 94 95 94 3.3-5.8 10147=43, ~10700=40...(10) QG1 VAL 103 - QE PHE 104 far 0 78 0 - 5.7-6.5 HD2 LYS 98 - QE PHE 104 far 0 82 0 - 6.7-9.2 QD1 LEU 12 - QE PHE 104 far 0 92 0 - 6.8-7.6 QG2 ILE 11 - QE PHE 104 far 0 92 0 - 7.2-7.8 HG LEU 15 - QE PHE 104 far 0 90 0 - 7.5-8.6 QG2 VAL 102 - QE PHE 79 far 0 99 0 - 8.2-8.8 QD1 LEU 17 - QE PHE 104 far 0 87 0 - 8.3-9.8 QD2 LEU 17 - QE PHE 104 far 0 91 0 - 8.7-9.9 QG2 VAL 25 - QE PHE 104 far 0 92 0 - 8.7-9.4 QD1 LEU 109 - QE PHE 104 far 0 90 0 - 9.4-15.3 HB2 LYS 84 - QE PHE 79 far 0 98 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 10509 from cnoeabs.peaks (0.65, 7.31, 131.10 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.96: QD1 ILE 90 + QE PHE 79 OK 96 97 100 99 2.0-3.5 10685=96, 2.1/9484=38...(8) QD2 LEU 12 - QE PHE 104 far 0 81 0 - 4.6-5.5 QD1 ILE 90 - QE PHE 104 far 0 86 0 - 5.5-6.8 QD2 LEU 12 - QE PHE 79 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10510 from cnoeabs.peaks (0.57, 7.31, 131.10 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 83 + QE PHE 79 OK 99 99 100 100 2.0-3.4 10590/2.2=96...(11) QD1 LEU 83 + QE PHE 79 OK 75 75 100 100 3.1-4.0 10584=75, 10586/2.2=71...(9) QD1 LEU 83 - QE PHE 104 far 0 64 0 - 5.9-6.9 QD2 LEU 83 - QE PHE 104 far 0 90 0 - 7.6-8.3 QD1 ILE 77 - QE PHE 104 far 0 85 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10511 from cnoeabs.peaks (-0.03, 7.31, 131.10 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 79 OK 99 100 100 99 3.4-5.0 10124/10685=84...(5) QB ALA 95 + QE PHE 104 OK 91 91 100 100 2.4-3.4 10131/2.2=90...(6) HB VAL 21 - QE PHE 104 far 0 90 0 - 5.8-6.9 HB VAL 21 - QE PHE 79 far 0 99 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 10512 from cnoeabs.peaks (5.10, 6.81, 114.33 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 20 + HZ2 TRP 80 OK 97 99 100 97 2.1-2.7 3.0/8114=83...(6) Violated in 0 structures by 0.00 A. Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.33 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.64: HA GLN 19 + HZ2 TRP 80 OK 64 100 100 64 3.0-3.9 3.6/8114=62, 9425/10902=5 HA GLN 89 - HZ2 TRP 80 far 0 99 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 10515 from cnoeabs.peaks (3.87, 6.88, 124.11 ppm; 5.72 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 43 + HH2 TRP 80 OK 100 100 100 100 2.9-3.7 11129=100, 1.8/9247=90...(7) HA GLN 81 + HH2 TRP 80 OK 98 100 100 99 4.8-5.7 10661/2.4=92...(5) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (2.78, 6.81, 114.33 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.97: HE3 LYS 84 + HZ2 TRP 80 OK 97 97 100 100 3.5-5.2 11007=87, 1.8/10517=86...(8) HG2 GLN 81 - HZ2 TRP 80 far 0 100 0 - 6.6-9.5 HB2 ASP 18 - HZ2 TRP 80 far 0 61 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 10525 from cnoeabs.peaks (7.53, 3.69, 57.82 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 83 + HA LEU 83 OK 99 99 100 100 2.8-2.9 3.0=100 H GLN 86 + HA LEU 83 OK 71 79 100 91 3.3-3.5 10021=51, 4.0/10532=38...(7) HD22 ASN 87 - HA LEU 83 far 0 94 0 - 7.8-8.5 HZ2 TRP 42 - HA LEU 83 far 0 89 0 - 9.5-10.3 H ALA 95 - HA LEU 83 far 0 100 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 10530 from cnoeabs.peaks (3.69, 3.69, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 83 + HA LEU 83 OK 100 100 - 100 Peak 10532 from cnoeabs.peaks (2.28, 3.69, 57.82 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.98: HB2 GLN 86 + HA LEU 83 OK 98 98 100 100 3.7-4.2 1.8/10025=74, 10023=65...(15) HG2 GLN 89 - HA LEU 83 far 0 75 0 - 5.2-9.9 HG2 GLN 86 - HA LEU 83 far 0 99 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 10533 from cnoeabs.peaks (1.56, 3.69, 57.82 ppm; 3.81 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 83 + HA LEU 83 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 LYS 88 + HA LEU 83 OK 66 67 100 98 2.7-3.6 3.7/10063=42...(15) HD3 LYS 88 - HA LEU 83 far 0 67 0 - 3.9-5.2 HB3 LYS 84 - HA LEU 83 far 0 61 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 10534 from cnoeabs.peaks (1.35, 3.69, 57.82 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 83 + HA LEU 83 OK 100 100 100 100 3.3-3.5 3.7=100 HG3 LYS 88 + HA LEU 83 OK 72 77 95 99 2.3-3.9 3.0/10063=47...(18) HD3 LYS 84 - HA LEU 83 far 0 92 0 - 6.2-8.4 HG3 LYS 84 - HA LEU 83 far 0 87 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 10535 from cnoeabs.peaks (1.23, 3.69, 57.82 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 83 + HA LEU 83 OK 98 98 100 100 2.3-2.4 3.0=100 HG2 LYS 88 - HA LEU 83 far 8 79 10 - 4.0-5.1 HG2 LYS 84 - HA LEU 83 far 0 92 0 - 5.2-7.8 HD2 LYS 84 - HA LEU 83 far 0 85 0 - 5.6-8.5 Violated in 0 structures by 0.00 A. Peak 10536 from cnoeabs.peaks (0.56, 3.69, 57.82 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HA LEU 83 OK 100 100 100 100 2.1-2.4 10579=99, 10563/3.0=49...(20) QD1 LEU 83 - HA LEU 83 far 0 59 0 - 3.9-4.0 Violated in 0 structures by 0.00 A. Peak 10541 from cnoeabs.peaks (3.68, 1.35, 26.27 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HG LEU 83 OK 100 100 100 100 3.3-3.5 3.7=100 HB3 PHE 79 - HG LEU 83 far 5 97 5 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 10542 from cnoeabs.peaks (3.69, 1.56, 40.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HB3 LEU 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PHE 79 - HB3 LEU 83 far 0 94 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 10543 from cnoeabs.peaks (1.55, 1.56, 40.25 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HB3 LEU 83 + HB3 LEU 83 OK 99 99 - 100 Peak 10544 from cnoeabs.peaks (1.35, 1.56, 40.25 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 LYS 84 - HB3 LEU 83 far 0 90 0 - 4.3-6.9 HG3 LYS 84 - HB3 LEU 83 far 0 84 0 - 4.9-6.8 HG3 LYS 88 - HB3 LEU 83 far 0 81 0 - 5.0-6.6 Violated in 0 structures by 0.00 A. Peak 10545 from cnoeabs.peaks (1.24, 1.56, 40.25 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 83 + HB3 LEU 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 84 - HB3 LEU 83 poor 18 73 25 - 3.4-6.9 HD2 LYS 84 - HB3 LEU 83 far 0 63 0 - 3.7-7.4 Violated in 0 structures by 0.00 A. Peak 10546 from cnoeabs.peaks (3.69, 1.24, 40.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PHE 79 - HB2 LEU 83 far 0 94 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 10547 from cnoeabs.peaks (1.55, 1.24, 40.25 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 83 + HB2 LEU 83 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 LYS 88 - HB2 LEU 83 far 0 82 0 - 4.0-4.6 HD3 LYS 88 - HB2 LEU 83 far 0 82 0 - 4.2-5.9 HB3 LYS 84 - HB2 LEU 83 far 0 77 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 10548 from cnoeabs.peaks (1.35, 1.24, 40.25 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 83 + HB2 LEU 83 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 88 + HB2 LEU 83 OK 25 63 40 98 3.0-4.4 1.8/11293=47, ~10565=38...(13) HG3 LYS 88 - HB2 LEU 83 far 4 71 5 - 3.7-5.2 HD3 LYS 84 - HB2 LEU 83 far 0 95 0 - 5.7-8.2 HG3 LYS 84 - HB2 LEU 83 far 0 91 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 10549 from cnoeabs.peaks (1.24, 1.24, 40.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 83 + HB2 LEU 83 OK 100 100 - 100 Peak 10550 from cnoeabs.peaks (0.56, 1.24, 40.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 83 + HB2 LEU 83 OK 100 100 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 10551 from cnoeabs.peaks (0.58, 1.24, 40.25 ppm; 3.58 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 83 + HB2 LEU 83 OK 94 94 100 100 2.2-2.4 3.1=100 QD2 LEU 83 + HB2 LEU 83 OK 91 91 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 10552 from cnoeabs.peaks (0.56, 1.56, 40.25 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HB3 LEU 83 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 83 + HB3 LEU 83 OK 59 59 100 100 2.3-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 10553 from cnoeabs.peaks (0.59, 1.56, 40.25 ppm; 3.38 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 83 + HB3 LEU 83 OK 97 97 100 100 2.3-2.4 3.1=100 QD2 LEU 83 + HB3 LEU 83 OK 85 85 100 100 3.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 10554 from cnoeabs.peaks (3.79, 1.56, 40.25 ppm; 4.59 A): 2 out of 3 assignments used, quality = 1.00: HA TRP 80 + HB3 LEU 83 OK 94 94 100 100 3.2-4.1 9997=93, 10004/3.1=75...(7) HA LYS 84 + HB3 LEU 83 OK 92 96 100 97 4.1-4.2 2.9/10558=73, ~7449=33...(11) HB2 PHE 79 - HB3 LEU 83 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 10555 from cnoeabs.peaks (7.53, 1.56, 40.25 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 83 + HB3 LEU 83 OK 100 100 100 100 2.7-2.8 4.0=100 H GLN 86 - HB3 LEU 83 far 0 71 0 - 5.4-5.7 HZ2 TRP 42 - HB3 LEU 83 far 0 94 0 - 7.7-8.6 H ALA 95 - HB3 LEU 83 far 0 99 0 - 8.7-10.8 HD22 ASN 87 - HB3 LEU 83 far 0 90 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 10556 from cnoeabs.peaks (7.53, 1.24, 40.25 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 83 + HB2 LEU 83 OK 100 100 100 100 3.6-3.6 4.0=100 H GLN 86 - HB2 LEU 83 far 0 71 0 - 5.3-5.5 H ALA 95 - HB2 LEU 83 far 0 99 0 - 8.1-10.3 HD22 ASN 87 - HB2 LEU 83 far 0 90 0 - 8.3-9.1 HZ2 TRP 42 - HB2 LEU 83 far 0 94 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 10557 from cnoeabs.peaks (7.66, 1.24, 40.25 ppm; 5.41 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB2 LEU 83 OK 100 100 100 100 4.1-4.2 4.2=100 QD PHE 79 - HB2 LEU 83 far 4 81 5 - 5.4-6.8 HE21 GLN 19 - HB2 LEU 83 far 0 82 0 - 8.5-13.4 H GLU 94 - HB2 LEU 83 far 0 98 0 - 9.3-11.1 HE3 TRP 16 - HB2 LEU 83 far 0 90 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10558 from cnoeabs.peaks (7.66, 1.56, 40.25 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 84 + HB3 LEU 83 OK 100 100 100 100 3.0-3.1 4.2=97, 10560/10537=51...(8) QD PHE 79 - HB3 LEU 83 far 0 81 0 - 5.3-6.6 HE21 GLN 19 - HB3 LEU 83 far 0 82 0 - 7.9-12.4 HE3 TRP 16 - HB3 LEU 83 far 0 90 0 - 8.6-9.2 HD21 ASN 20 - HB3 LEU 83 far 0 87 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 10559 from cnoeabs.peaks (7.66, 3.69, 57.82 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 84 + HA LEU 83 OK 100 100 100 100 3.4-3.5 3.6=100 QD PHE 79 - HA LEU 83 far 0 80 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 10561 from cnoeabs.peaks (3.68, 2.94, 40.80 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.70: HA GLN 96 + HB2 PHE 104 OK 70 82 100 85 4.2-5.0 10696/2.5=70...(3) HA LEU 83 - HB3 ASP 82 far 15 99 15 - 3.9-5.5 HB3 PHE 79 - HB3 ASP 82 far 5 99 5 - 5.1-5.7 HA GLN 96 - HB3 PHE 104 far 4 83 5 - 4.9-6.1 HA2 GLY 97 - HB2 PHE 104 far 0 91 0 - 7.9-9.6 HA2 GLY 97 - HB3 PHE 104 far 0 92 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 10562 from cnoeabs.peaks (3.68, 2.68, 40.80 ppm; 4.96 A): 2 out of 8 assignments used, quality = 0.91: HA LEU 83 + HB2 ASP 82 OK 85 100 85 100 3.9-5.5 3.0/10374=90...(8) HA GLU 63 + HB3 ASP 65 OK 44 45 100 98 4.7-4.9 6851/6857=63...(7) HB3 PHE 79 - HB2 ASP 82 far 0 98 0 - 5.2-5.9 HA GLN 50 - HB2 PHE 40 far 0 77 0 - 6.8-7.2 HA LEU 55 - HB3 ASP 65 far 0 31 0 - 7.9-8.6 HB3 SER 38 - HB2 PHE 40 far 0 74 0 - 8.2-8.5 HB3 SER 9 - HB3 ASP 65 far 0 28 0 - 8.6-10.1 HB2 SER 9 - HB3 ASP 65 far 0 27 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 10563 from cnoeabs.peaks (1.22, 0.56, 22.31 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.95: HB2 LEU 83 + QD2 LEU 83 OK 95 97 100 98 2.2-2.4 3.1=89, 3.0/10579=51...(7) HG2 LYS 88 - QD2 LEU 83 far 0 82 0 - 3.8-4.2 HG2 LYS 84 - QD2 LEU 83 far 0 94 0 - 5.6-8.4 HD2 LYS 84 - QD2 LEU 83 far 0 88 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 10564 from cnoeabs.peaks (1.52, 0.56, 22.31 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.98: HD2 LYS 88 + QD2 LEU 83 OK 97 100 100 97 1.9-2.1 10085=40, 3485/10084=38...(14) HD3 LYS 88 + QD2 LEU 83 OK 29 100 30 96 2.1-3.3 10085=36, 8931/10570=35...(13) HB3 LEU 83 - QD2 LEU 83 far 0 70 0 - 3.2-3.2 HB3 LYS 84 - QD2 LEU 83 far 0 100 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 10565 from cnoeabs.peaks (1.68, 0.56, 22.31 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: HB3 LYS 88 + QD2 LEU 83 OK 100 100 100 100 1.9-2.3 10073=84, 1.8/10072=55...(16) Violated in 0 structures by 0.00 A. Peak 10566 from cnoeabs.peaks (1.83, 0.56, 22.31 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLN 86 + QD2 LEU 83 OK 100 100 100 100 3.4-3.9 10087/10565=64, 10039=61...(11) HB2 GLN 89 - QD2 LEU 83 far 0 71 0 - 5.9-7.4 HB VAL 76 - QD2 LEU 83 far 0 92 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 10567 from cnoeabs.peaks (2.26, 0.56, 22.31 ppm; 4.94 A increased from 4.39 A): 1 out of 8 assignments used, quality = 1.00: HB2 GLN 86 + QD2 LEU 83 OK 100 100 100 100 4.3-4.8 1.8/10566=93...(10) HG2 GLN 89 - QD2 LEU 83 far 0 96 0 - 5.1-8.4 HG3 GLN 89 - QD2 LEU 83 far 0 85 0 - 5.2-8.0 HG2 GLN 86 - QD2 LEU 83 far 0 87 0 - 5.5-6.1 HG3 GLU 94 - QD2 LEU 83 far 0 99 0 - 7.1-8.3 HB3 GLU 75 - QD2 LEU 83 far 0 99 0 - 8.7-9.6 HB2 GLU 75 - QD2 LEU 83 far 0 99 0 - 9.3-10.3 HG2 GLN 96 - QD2 LEU 83 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10568 from cnoeabs.peaks (1.22, 0.60, 26.39 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 83 + QD1 LEU 83 OK 94 94 100 100 2.2-2.4 3.1=100 HG2 LYS 84 - QD1 LEU 83 far 0 97 0 - 4.8-8.0 HD2 LYS 84 - QD1 LEU 83 far 0 93 0 - 5.1-8.4 HG2 LYS 88 - QD1 LEU 83 far 0 88 0 - 5.5-6.1 HB3 LEU 15 - QD1 LEU 83 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 10569 from cnoeabs.peaks (0.77, 0.60, 26.39 ppm; 3.94 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.94: QG2 ILE 90 + QD1 LEU 83 OK 94 99 100 94 2.8-4.0 10570/2.1=79...(8) QG2 ILE 23 - QD1 LEU 83 far 0 77 0 - 8.2-8.8 Violated in 2 structures by 0.00 A. Peak 10570 from cnoeabs.peaks (0.79, 0.56, 22.31 ppm; 3.41 A increased from 3.03 A): 1 out of 2 assignments used, quality = 0.93: QG2 ILE 90 + QD2 LEU 83 OK 93 100 100 93 2.3-3.5 10569/2.1=51...(13) QG2 ILE 23 - QD2 LEU 83 far 0 94 0 - 9.8-10.0 Violated in 2 structures by 0.00 A. Peak 10571 from cnoeabs.peaks (1.22, 1.35, 26.27 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 83 + HG LEU 83 OK 97 97 100 100 3.0-3.0 3.0=100 HG2 LYS 84 - HG LEU 83 far 0 94 0 - 4.8-8.6 HD2 LYS 84 - HG LEU 83 far 0 88 0 - 5.9-9.4 HG2 LYS 88 - HG LEU 83 far 0 82 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 10572 from cnoeabs.peaks (1.55, 1.35, 26.27 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 83 + HG LEU 83 OK 99 99 100 100 2.4-2.5 3.0=100 HD2 LYS 88 - HG LEU 83 far 0 82 0 - 4.2-4.8 HD3 LYS 88 - HG LEU 83 far 0 82 0 - 5.0-6.4 HB3 LYS 84 - HG LEU 83 far 0 77 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 10573 from cnoeabs.peaks (1.55, 0.60, 26.39 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 83 + QD1 LEU 83 OK 100 100 100 100 2.3-2.4 3.1=100 HD2 LYS 88 - QD1 LEU 83 far 0 73 0 - 4.1-4.5 HD3 LYS 88 - QD1 LEU 83 far 0 73 0 - 4.1-5.2 HB3 LYS 84 - QD1 LEU 83 far 0 68 0 - 5.7-7.1 HG13 ILE 77 - QD1 LEU 83 far 0 92 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 10574 from cnoeabs.peaks (1.97, 0.60, 26.39 ppm; 4.95 A): 2 out of 5 assignments used, quality = 0.99: HG13 ILE 90 + QD1 LEU 83 OK 95 97 100 98 1.9-3.4 3.2/10569=81, ~10570=57...(7) HB ILE 90 + QD1 LEU 83 OK 88 93 95 100 4.1-5.2 2.1/10569=94, ~10570=73...(7) HB3 GLN 89 - QD1 LEU 83 far 0 97 0 - 5.3-6.9 HB2 GLU 94 - QD1 LEU 83 far 0 98 0 - 5.5-6.6 HB3 GLN 19 - QD1 LEU 83 far 0 98 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 10575 from cnoeabs.peaks (3.68, 0.60, 26.39 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 83 + QD1 LEU 83 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PHE 79 - QD1 LEU 83 far 5 97 5 - 4.1-4.9 HA GLN 96 - QD1 LEU 83 far 0 96 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 10576 from cnoeabs.peaks (3.77, 0.60, 26.39 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: HA TRP 80 + QD1 LEU 83 OK 100 100 100 100 2.0-2.7 10004=100, 10580/2.1=64...(10) HB2 PHE 79 - QD1 LEU 83 far 0 96 0 - 5.4-6.1 HA LYS 84 - QD1 LEU 83 far 0 73 0 - 5.7-5.8 HB3 TRP 16 - QD1 LEU 83 far 0 100 0 - 6.7-7.1 HA LYS 98 - QD1 LEU 83 far 0 61 0 - 8.7-10.0 HA3 GLY 97 - QD1 LEU 83 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 10577 from cnoeabs.peaks (2.67, 0.56, 22.31 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASP 82 + QD2 LEU 83 OK 100 100 100 100 2.6-4.3 10404=100, 10403/2.1=92...(10) HB2 ASN 87 - QD2 LEU 83 far 0 94 0 - 7.0-7.4 HE2 LYS 84 - QD2 LEU 83 far 0 90 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 10578 from cnoeabs.peaks (2.88, 0.56, 22.31 ppm; 3.71 A increased from 3.49 A): 1 out of 5 assignments used, quality = 1.00: HE3 LYS 88 + QD2 LEU 83 OK 100 100 100 100 3.4-3.5 10084=99, 3475/10564=63...(16) HE2 LYS 88 - QD2 LEU 83 far 0 100 0 - 3.8-4.3 HB2 ASN 85 - QD2 LEU 83 far 0 92 0 - 6.6-7.9 HB2 ASN 78 - QD2 LEU 83 far 0 65 0 - 7.4-8.4 HB3 ASN 78 - QD2 LEU 83 far 0 88 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 10579 from cnoeabs.peaks (3.68, 0.56, 22.31 ppm; 2.73 A): 1 out of 3 assignments used, quality = 0.99: * HA LEU 83 + QD2 LEU 83 OK 99 100 100 99 2.1-2.4 10536=73, 3.0/10563=39...(19) HB3 PHE 79 - QD2 LEU 83 far 0 97 0 - 4.5-4.9 HA GLN 96 - QD2 LEU 83 far 0 96 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 10580 from cnoeabs.peaks (3.78, 0.56, 22.31 ppm; 4.20 A increased from 3.74 A): 1 out of 6 assignments used, quality = 1.00: HA TRP 80 + QD2 LEU 83 OK 100 100 100 100 3.7-4.0 10004/2.1=85...(9) HB2 PHE 79 - QD2 LEU 83 far 0 98 0 - 5.2-5.7 HA LYS 84 - QD2 LEU 83 far 0 81 0 - 5.9-6.0 HA LYS 98 - QD2 LEU 83 far 0 70 0 - 8.1-9.6 HB3 TRP 16 - QD2 LEU 83 far 0 100 0 - 9.0-9.4 HA3 GLY 97 - QD2 LEU 83 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 10581 from cnoeabs.peaks (4.48, 0.56, 22.31 ppm; 4.74 A increased from 4.21 A): 1 out of 3 assignments used, quality = 0.92: HA LYS 88 + QD2 LEU 83 OK 92 92 100 100 4.4-4.7 3.0/10565=92, 10071=89...(16) HA GLN 89 - QD2 LEU 83 far 4 85 5 - 4.0-5.5 HA GLN 19 - QD2 LEU 83 far 0 94 0 - 9.0-10.7 Violated in 1 structures by 0.00 A. Peak 10582 from cnoeabs.peaks (4.49, 0.60, 26.39 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.56: HA GLN 89 + QD1 LEU 83 OK 56 98 100 58 2.7-4.7 3.6/11200=57 HA LYS 88 - QD1 LEU 83 far 0 99 0 - 5.3-6.3 HA GLN 19 - QD1 LEU 83 far 0 100 0 - 6.9-8.7 Violated in 3 structures by 0.00 A. Peak 10583 from cnoeabs.peaks (6.76, 0.56, 22.31 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 86 + QD2 LEU 83 OK 100 100 100 100 2.8-3.7 10046=100, 1.7/10049=78...(10) HE21 GLN 89 - QD2 LEU 83 far 0 92 0 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 10584 from cnoeabs.peaks (7.30, 0.60, 26.39 ppm; 3.95 A increased from 3.51 A): 1 out of 8 assignments used, quality = 0.97: QE PHE 79 + QD1 LEU 83 OK 97 100 100 97 3.1-4.0 2.2/10586=70, ~10590=45...(9) HE22 GLN 86 - QD1 LEU 83 far 0 71 0 - 5.2-5.9 HE3 TRP 80 - QD1 LEU 83 far 0 100 0 - 5.7-6.3 QE PHE 104 - QD1 LEU 83 far 0 100 0 - 5.9-6.9 QD PHE 99 - QD1 LEU 83 far 0 100 0 - 6.2-7.0 H ASN 20 - QD1 LEU 83 far 0 100 0 - 7.3-8.8 HE22 GLN 81 - QD1 LEU 83 far 0 81 0 - 8.1-10.7 HH2 TRP 42 - QD1 LEU 83 far 0 79 0 - 8.9-9.8 Violated in 1 structures by 0.00 A. Peak 10585 from cnoeabs.peaks (7.49, 0.60, 26.39 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.84: HZ2 TRP 16 + QD1 LEU 83 OK 84 96 100 87 1.9-2.1 2.5/11198=49...(6) H LEU 83 - QD1 LEU 83 far 0 59 0 - 3.5-3.7 HZ2 TRP 42 - QD1 LEU 83 far 0 87 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 10586 from cnoeabs.peaks (7.67, 0.60, 26.39 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.91: QD PHE 79 + QD1 LEU 83 OK 91 92 100 99 2.9-3.9 10590/2.1=71...(12) H LYS 84 - QD1 LEU 83 far 0 99 0 - 4.7-4.8 HE3 TRP 16 - QD1 LEU 83 far 0 97 0 - 5.5-6.0 H GLU 94 - QD1 LEU 83 far 0 92 0 - 6.1-7.4 HE21 GLN 19 - QD1 LEU 83 far 0 68 0 - 7.4-11.2 HD21 ASN 20 - QD1 LEU 83 far 0 73 0 - 9.2-11.6 HE22 GLN 96 - QD1 LEU 83 far 0 84 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 10587 from cnoeabs.peaks (7.29, 0.56, 22.31 ppm; 3.24 A): 2 out of 9 assignments used, quality = 0.97: HE22 GLN 86 + QD2 LEU 83 OK 86 96 95 95 2.5-3.4 1.7/10046=55, 10049=46...(10) QE PHE 79 + QD2 LEU 83 OK 77 94 90 91 2.0-3.4 2.2/10590=51...(10) HZ PHE 79 - QD2 LEU 83 poor 12 59 20 - 3.0-4.2 QD PHE 99 - QD2 LEU 83 far 0 98 0 - 6.7-7.6 HE3 TRP 80 - QD2 LEU 83 far 0 98 0 - 6.9-7.4 QE PHE 104 - QD2 LEU 83 far 0 88 0 - 7.6-8.3 H PHE 99 - QD2 LEU 83 far 0 75 0 - 8.5-9.5 HH2 TRP 42 - QD2 LEU 83 far 0 98 0 - 9.3-10.2 H ASN 20 - QD2 LEU 83 far 0 88 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10588 from cnoeabs.peaks (7.47, 0.56, 22.31 ppm; 4.54 A increased from 3.63 A): 1 out of 3 assignments used, quality = 0.99: HZ2 TRP 16 + QD2 LEU 83 OK 99 100 100 99 3.8-4.5 10585/2.1=84...(7) HZ3 TRP 16 - QD2 LEU 83 far 0 82 0 - 6.2-6.6 HE22 GLN 89 - QD2 LEU 83 far 0 63 0 - 7.1-10.1 Violated in 1 structures by 0.00 A. Peak 10589 from cnoeabs.peaks (7.53, 0.56, 22.31 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: H LEU 83 + QD2 LEU 83 OK 100 100 100 100 2.6-3.0 3.0/10579=65...(12) H GLN 86 - QD2 LEU 83 far 0 71 0 - 4.8-5.1 H ALA 95 - QD2 LEU 83 far 0 99 0 - 5.6-7.4 HZ2 TRP 42 - QD2 LEU 83 far 0 94 0 - 8.1-8.8 HD22 ASN 87 - QD2 LEU 83 far 0 90 0 - 8.6-9.2 HD21 ASN 78 - QD2 LEU 83 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10590 from cnoeabs.peaks (7.66, 0.56, 22.31 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.72: QD PHE 79 + QD2 LEU 83 OK 72 73 100 98 2.2-3.7 10586/2.1=62, ~10584=38...(12) H LYS 84 - QD2 LEU 83 far 0 100 0 - 4.3-4.6 H GLU 94 - QD2 LEU 83 far 0 99 0 - 6.9-8.2 HE3 TRP 16 - QD2 LEU 83 far 0 84 0 - 7.6-8.1 HE21 GLN 19 - QD2 LEU 83 far 0 88 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 10591 from cnoeabs.peaks (7.50, 1.35, 26.27 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.82: H LEU 83 + HG LEU 83 OK 82 82 100 100 1.9-2.1 10538=84, 10537/3.0=53...(9) HZ2 TRP 16 - HG LEU 83 far 4 82 5 - 4.0-4.6 HZ2 TRP 42 - HG LEU 83 far 0 98 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 10592 from cnoeabs.peaks (7.65, 1.35, 26.27 ppm; 5.19 A): 1 out of 4 assignments used, quality = 0.97: H LYS 84 + HG LEU 83 OK 97 98 100 100 4.0-4.2 7449/2.1=85...(7) HE3 TRP 16 - HG LEU 83 far 0 68 0 - 8.0-8.5 H GLU 94 - HG LEU 83 far 0 100 0 - 9.4-10.9 HE21 GLN 19 - HG LEU 83 far 0 97 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 10593 from cnoeabs.peaks (7.32, 1.35, 26.27 ppm; 4.78 A): 2 out of 7 assignments used, quality = 0.68: HH2 TRP 16 + HG LEU 83 OK 58 59 100 98 3.9-4.4 ~10585=64, ~10588=51...(8) QE PHE 79 + HG LEU 83 OK 25 99 25 100 4.3-5.2 10584/2.1=87, ~10590=64...(9) HE3 TRP 80 - HG LEU 83 far 0 96 0 - 5.9-6.5 QD PHE 99 - HG LEU 83 far 0 96 0 - 7.9-8.8 QE PHE 104 - HG LEU 83 far 0 100 0 - 8.2-9.1 HE22 GLN 81 - HG LEU 83 far 0 96 0 - 8.2-10.9 H ASN 20 - HG LEU 83 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 10594 from cnoeabs.peaks (8.05, 0.56, 22.31 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H LYS 88 + QD2 LEU 83 OK 100 100 100 100 3.6-4.1 10070=71, 3413/10565=68...(14) Violated in 1 structures by 0.00 A. Peak 10596 from cnoeabs.peaks (2.77, 2.50, 34.23 ppm; 3.33 A): 1 out of 5 assignments used, quality = 0.99: * HG2 GLN 81 + HG3 GLN 81 OK 99 99 100 100 1.8-1.8 1.8=100 HE3 LYS 84 - HG3 GLN 81 far 0 82 0 - 4.5-9.2 HG2 GLN 81 - HG3 GLN 86 far 0 96 0 - 6.9-9.8 HE3 LYS 84 - HG3 GLN 86 far 0 76 0 - 8.8-11.0 HB2 TRP 48 - HG3 GLN 81 far 0 97 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 10597 from cnoeabs.peaks (2.36, 2.63, 29.31 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 81 + HB3 GLN 81 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 10598 from cnoeabs.peaks (2.77, 2.78, 34.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HG2 GLN 81 + HG2 GLN 81 OK 99 99 - 100 Peak 10599 from cnoeabs.peaks (2.62, 2.78, 34.23 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10600 from cnoeabs.peaks (2.49, 2.78, 34.23 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 81 + HG2 GLN 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 86 - HG2 GLN 81 far 0 98 0 - 6.9-9.8 Violated in 0 structures by 0.00 A. Peak 10601 from cnoeabs.peaks (2.36, 2.78, 34.23 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10602 from cnoeabs.peaks (2.48, 2.50, 34.23 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HG3 GLN 81 OK 95 95 - 100 HG3 GLN 86 + HG3 GLN 86 OK 79 79 - 100 Peak 10603 from cnoeabs.peaks (2.62, 2.50, 34.23 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 81 + HG3 GLN 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 81 - HG3 GLN 86 far 0 96 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 10604 from cnoeabs.peaks (3.87, 2.50, 34.23 ppm; 5.65 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 81 + HG3 GLN 81 OK 100 100 100 100 2.3-4.2 3.7=100 HD3 PRO 43 - HG3 GLN 81 far 5 100 5 - 5.7-8.4 HA GLN 81 - HG3 GLN 86 far 0 97 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 10605 from cnoeabs.peaks (3.86, 2.78, 34.23 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.6-3.8 3.7=100 HD3 PRO 43 - HG2 GLN 81 far 0 100 0 - 5.3-9.1 Violated in 0 structures by 0.00 A. Peak 10606 from cnoeabs.peaks (2.49, 2.63, 29.31 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HB3 GLN 81 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLN 86 - HB3 GLN 81 far 0 95 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 10607 from cnoeabs.peaks (2.63, 2.63, 29.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 81 + HB3 GLN 81 OK 100 100 - 100 Peak 10608 from cnoeabs.peaks (2.78, 2.63, 29.31 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 81 + HB3 GLN 81 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 84 - HB3 GLN 81 far 0 97 0 - 6.2-8.9 HB2 TRP 48 - HB3 GLN 81 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 10609 from cnoeabs.peaks (3.86, 2.63, 29.31 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 81 + HB3 GLN 81 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 PRO 43 - HB3 GLN 81 far 0 100 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 10610 from cnoeabs.peaks (4.38, 2.63, 29.31 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.97: * HA ASN 78 + HB3 GLN 81 OK 94 100 100 94 2.6-4.2 9989=82, 9985/4.0=51 HA ASP 82 + HB3 GLN 81 OK 49 67 90 82 4.0-5.7 ~10393=51, ~10629=32...(5) HA ASN 85 - HB3 GLN 81 far 0 88 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 10611 from cnoeabs.peaks (4.38, 2.78, 34.23 ppm; 5.80 A): 2 out of 3 assignments used, quality = 0.99: * HA ASN 78 + HG2 GLN 81 OK 98 100 100 98 3.1-5.8 9989/3.0=95, 9985/4.9=64 HA ASP 82 + HG2 GLN 81 OK 57 75 80 95 3.3-6.1 ~10629=63, ~10393=58...(6) HA ASN 85 - HG2 GLN 81 far 0 82 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 10613 from cnoeabs.peaks (2.62, 2.35, 29.31 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 81 + HB2 GLN 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 72 - HB2 GLU 101 far 0 99 0 - 6.1-6.5 HG3 GLU 75 - HB2 GLU 101 far 0 67 0 - 8.5-9.4 HB3 PHE 10 - HB2 GLU 101 far 0 65 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 10614 from cnoeabs.peaks (2.77, 2.36, 29.31 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 81 + HB2 GLN 81 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 84 - HB2 GLN 81 far 0 88 0 - 5.0-8.6 HB2 TRP 48 - HB2 GLN 81 far 0 99 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 10615 from cnoeabs.peaks (3.86, 2.36, 29.31 ppm; 4.85 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 81 + HB2 GLN 81 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 PRO 43 - HB2 GLN 81 far 0 100 0 - 6.0-7.1 HA VAL 69 - HB2 GLU 101 far 0 100 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 10631 from cnoeabs.peaks (2.48, 2.35, 29.31 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.95: * HG3 GLN 81 + HB2 GLN 81 OK 95 95 100 100 2.3-3.0 3.0=100 HG3 GLN 86 - HB2 GLN 81 far 0 85 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 10633 from cnoeabs.peaks (4.38, 2.50, 34.23 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.50: HA ASP 82 + HG3 GLN 86 OK 50 69 100 72 3.5-4.0 10384=38, 10014/10012=23...(5) HA ASP 82 - HG3 GLN 81 poor 20 75 30 88 3.5-5.9 3.0/10629=49, ~10393=32...(9) HA ASN 78 - HG3 GLN 81 far 10 100 10 - 2.3-6.1 HA ASN 85 - HG3 GLN 86 far 0 76 0 - 5.3-5.6 HA ASN 85 - HG3 GLN 81 far 0 82 0 - 6.5-9.7 HA ASN 78 - HG3 GLN 86 far 0 96 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 10636 from cnoeabs.peaks (7.02, 2.78, 34.23 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.2-4.1 3.5=100 QE PHE 99 - HG2 GLN 81 far 0 79 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 10638 from cnoeabs.peaks (7.02, 2.50, 34.23 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 81 + HG3 GLN 81 OK 100 100 100 100 2.1-4.0 3.5=100 HE21 GLN 81 - HG3 GLN 86 far 0 97 0 - 7.1-11.3 QE PHE 99 - HG3 GLN 81 far 0 85 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 10639 from cnoeabs.peaks (7.31, 2.78, 34.23 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.90: HE22 GLN 81 + HG2 GLN 81 OK 87 87 100 100 2.1-4.1 3.5=100 HE3 TRP 80 + HG2 GLN 81 OK 22 99 25 89 3.4-5.5 10659/3.7=55...(6) HH2 TRP 42 - HG2 GLN 81 poor 11 71 65 22 2.4-5.2 10642/3.0=6, 10619/4.9=6...(6) HZ3 TRP 42 - HG2 GLN 81 far 4 82 5 - 4.4-7.5 HE22 GLN 86 - HG2 GLN 81 far 0 63 0 - 6.7-9.5 QE PHE 79 - HG2 GLN 81 far 0 100 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 10642 from cnoeabs.peaks (7.30, 2.63, 29.31 ppm; 5.71 A): 3 out of 5 assignments used, quality = 1.00: HE3 TRP 80 + HB3 GLN 81 OK 100 100 100 100 2.5-4.9 10659/3.0=92, 10933=84...(8) HE22 GLN 81 + HB3 GLN 81 OK 63 63 100 100 3.4-5.3 4.6=100 HH2 TRP 42 + HB3 GLN 81 OK 32 92 100 34 2.3-4.7 10619/4.0=11...(6) HE22 GLN 86 - HB3 GLN 81 far 0 87 0 - 7.3-8.9 QE PHE 79 - HB3 GLN 81 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 10644 from cnoeabs.peaks (7.96, 2.50, 34.23 ppm; 5.25 A): 2 out of 3 assignments used, quality = 0.93: HD22 ASN 85 + HG3 GLN 86 OK 88 90 100 98 2.5-5.4 10013=63, 1.7/10012=62...(6) HD22 ASN 85 + HG3 GLN 81 OK 44 95 65 71 3.5-8.1 10013=30, 1.7/10012=27...(5) H VAL 76 - HG3 GLN 81 far 0 96 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 10647 from cnoeabs.peaks (9.45, 2.63, 29.31 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HB3 GLN 81 OK 100 100 100 100 2.3-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 10648 from cnoeabs.peaks (9.45, 2.78, 34.23 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: H GLN 81 + HG2 GLN 81 OK 100 100 100 100 2.6-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 10649 from cnoeabs.peaks (9.47, 2.50, 34.23 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: H GLN 81 + HG3 GLN 81 OK 98 98 100 100 2.3-4.6 4.9=100 H GLN 81 - HG3 GLN 86 far 0 94 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 10650 from cnoeabs.peaks (7.22, 2.78, 34.23 ppm; 6.00 A increased from 5.23 A): 2 out of 3 assignments used, quality = 0.94: HZ3 TRP 80 + HG2 GLN 81 OK 87 99 90 97 2.7-6.3 10661/3.7=84, ~10933=51...(6) HD21 ASN 85 + HG2 GLN 81 OK 53 96 80 69 2.5-7.5 10012/1.8=29, ~10644=26...(4) HZ PHE 79 - HG2 GLN 81 far 0 87 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 10651 from cnoeabs.peaks (3.86, 3.86, 57.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 81 + HA GLN 81 OK 100 100 - 100 Peak 10652 from cnoeabs.peaks (2.78, 3.86, 57.93 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLN 81 + HA GLN 81 OK 100 100 100 100 2.6-3.8 3.7=100 HE3 LYS 84 + HA GLN 81 OK 89 97 95 96 3.3-6.1 3295/11174=80...(3) Violated in 0 structures by 0.00 A. Peak 10653 from cnoeabs.peaks (2.61, 3.86, 57.93 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.96: * HB3 GLN 81 + HA GLN 81 OK 96 96 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 10654 from cnoeabs.peaks (2.49, 3.86, 57.93 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLN 81 + HA GLN 81 OK 99 99 100 100 2.3-4.2 3.7=100 HG3 GLN 86 - HA GLN 81 far 0 96 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 10655 from cnoeabs.peaks (2.36, 3.86, 57.93 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 81 + HA GLN 81 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLN 19 - HA GLN 81 far 0 63 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 10656 from cnoeabs.peaks (8.44, 3.86, 57.93 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.85: H ASP 82 + HA GLN 81 OK 85 85 100 100 3.5-3.5 3.6=100 H ASN 78 - HA GLN 81 far 0 95 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 10658 from cnoeabs.peaks (9.46, 3.86, 57.93 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 81 + HA GLN 81 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10659 from cnoeabs.peaks (7.30, 3.86, 57.93 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.89: HE3 TRP 80 + HA GLN 81 OK 89 100 100 90 2.3-3.1 2.5/10661=59...(6) HE22 GLN 81 - HA GLN 81 poor 14 70 20 - 3.3-6.1 HH2 TRP 42 - HA GLN 81 far 0 88 0 - 4.3-5.6 HZ3 TRP 42 - HA GLN 81 far 0 63 0 - 6.6-7.9 HE22 GLN 86 - HA GLN 81 far 0 82 0 - 7.2-7.6 QE PHE 79 - HA GLN 81 far 0 100 0 - 8.7-9.2 H ASN 20 - HA GLN 81 far 0 98 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 10661 from cnoeabs.peaks (7.23, 3.86, 57.93 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: HZ3 TRP 80 + HA GLN 81 OK 97 99 100 98 3.1-4.1 2.5/10659=80, ~11291=31...(10) HD21 ASN 85 - HA GLN 81 far 5 96 5 - 4.7-7.1 Violated in 0 structures by 0.00 A. Peak 10662 from cnoeabs.peaks (1.33, 0.63, 25.54 ppm; 5.98 A): 1 out of 2 assignments used, quality = 0.74: HB2 LYS 13 + QD2 LEU 12 OK 74 85 100 86 6.0-6.0 4.0/6116=83, ~246=9, ~245=9 HB3 LYS 98 - QD2 LEU 12 far 0 88 0 - 8.6-9.3 Violated in 20 structures by 0.01 A. Peak 10663 from cnoeabs.peaks (8.07, 3.81, 57.36 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.94: H ASN 87 + HA LYS 84 OK 94 95 100 99 3.5-3.9 10051=91, 7530/10052=57...(5) H LYS 88 - HA LYS 84 far 0 77 0 - 4.6-5.3 Violated in 0 structures by 0.00 A. Peak 10664 from cnoeabs.peaks (7.55, 3.81, 57.36 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.99: H GLN 86 + HA LYS 84 OK 99 99 100 100 4.3-4.8 10020=98, 7522/10051=76...(4) H LEU 83 - HA LYS 84 far 0 81 0 - 5.0-5.2 HD22 ASN 87 - HA LYS 84 far 0 100 0 - 5.8-7.2 Violated in 1 structures by 0.00 A. Peak 10665 from cnoeabs.peaks (6.89, 1.21, 27.31 ppm; 5.37 A): 2 out of 5 assignments used, quality = 0.96: HH2 TRP 80 + HG2 LYS 84 OK 83 99 95 89 3.9-5.9 10906/3.8=52...(6) HH2 TRP 80 + HD2 LYS 84 OK 77 92 85 99 2.1-6.0 ~11007=60, 10906/3.0=57...(9) H LEU 17 - HD2 LYS 84 far 0 60 0 - 8.8-11.8 H LEU 17 - HG2 LYS 84 far 0 68 0 - 8.8-12.2 QD PHE 41 - HD2 LYS 84 far 0 90 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 10666 from cnoeabs.peaks (6.80, 1.21, 27.31 ppm; 5.71 A increased from 5.38 A): 2 out of 8 assignments used, quality = 0.96: HZ2 TRP 80 + HD2 LYS 84 OK 87 92 95 99 3.5-6.5 10517/3.0=69...(7) HZ2 TRP 80 + HG2 LYS 84 OK 70 99 75 94 4.1-6.5 10517/3.8=62...(5) HD21 ASN 87 - HD2 LYS 84 far 0 80 0 - 6.6-10.4 HD21 ASN 87 - HG2 LYS 84 far 0 88 0 - 7.2-9.3 HD1 TRP 42 - HD2 LYS 84 far 0 70 0 - 7.4-11.5 HE21 GLN 86 - HG2 LYS 84 far 0 63 0 - 8.1-11.3 HD1 TRP 42 - HG2 LYS 84 far 0 79 0 - 8.5-11.1 HE21 GLN 86 - HD2 LYS 84 far 0 56 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 10668 from cnoeabs.peaks (1.51, 2.27, 29.86 ppm; 4.31 A): 1 out of 8 assignments used, quality = 1.00: HD2 LYS 88 + HB2 GLN 86 OK 100 100 100 100 3.5-4.3 10082=89, 10088/1.8=84...(21) HD3 LYS 88 - HB2 GLN 86 far 0 100 0 - 4.6-5.0 QB ALA 73 - HB2 GLU 75 far 0 82 0 - 5.9-6.1 QB ALA 73 - HB3 GLU 75 far 0 82 0 - 7.1-7.3 HB3 LYS 84 - HB2 GLN 86 far 0 100 0 - 8.0-8.9 HB3 LYS 84 - HB2 GLN 19 far 0 100 0 - 8.3-12.1 HG LEU 12 - HB2 GLU 75 far 0 80 0 - 8.4-9.1 HG2 PRO 43 - HB2 GLN 19 far 0 67 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10669 from cnoeabs.peaks (1.52, 1.83, 29.86 ppm; 4.06 A increased from 3.82 A): 1 out of 6 assignments used, quality = 1.00: HD2 LYS 88 + HB3 GLN 86 OK 100 100 100 100 3.0-3.8 10088=100, 10668/1.8=69...(21) HB3 LEU 109 - HB3 GLU 110 poor 19 64 55 53 3.3-4.7 4.2/7365=53 HG LEU 109 - HB3 GLU 110 far 0 94 0 - 4.3-6.9 HD3 LYS 88 - HB3 GLN 86 far 0 100 0 - 4.5-5.1 HB3 LEU 83 - HB3 GLN 86 far 0 61 0 - 5.3-5.6 HB3 LYS 84 - HB3 GLN 86 far 0 100 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 10670 from cnoeabs.peaks (1.19, 1.83, 29.86 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: HG2 LYS 88 + HB3 GLN 86 OK 99 99 100 100 3.2-4.7 1.8/10038=97...(18) HG2 LYS 84 - HB3 GLN 86 far 0 94 0 - 6.8-8.9 HD2 LYS 84 - HB3 GLN 86 far 0 98 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 10671 from cnoeabs.peaks (1.51, 2.29, 34.08 ppm; 4.62 A): 2 out of 12 assignments used, quality = 0.92: QB ALA 73 + HG2 GLN 72 OK 72 72 100 100 3.2-3.4 9893=97, 2.9/7029=88...(14) HG LEU 12 + HG2 GLN 72 OK 70 70 100 100 4.4-4.6 2.1/8076=95, 2.1/8775=89...(16) HD2 LYS 88 - HG2 GLN 86 far 0 100 0 - 5.2-5.9 HD3 LYS 88 - HG2 GLN 86 far 0 100 0 - 6.4-6.9 HD3 LYS 88 - HG2 GLN 89 far 0 58 0 - 6.7-9.9 HD2 LYS 88 - HG2 GLN 89 far 0 58 0 - 7.3-10.5 HB3 LYS 84 - HG2 GLN 89 far 0 58 0 - 7.6-13.6 HB3 LYS 84 - HG2 GLN 86 far 0 100 0 - 8.1-9.3 HD2 LYS 13 - HG2 GLN 96 far 0 49 0 - 8.4-10.9 HB3 LEU 51 - HG2 GLN 72 far 0 49 0 - 8.6-9.0 HG LEU 109 - HG2 GLN 96 far 0 75 0 - 9.4-20.1 HD3 LYS 13 - HG2 GLN 96 far 0 49 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 10672 from cnoeabs.peaks (4.47, 4.28, 53.92 ppm; 4.82 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.85: HA LYS 88 + HA ASN 87 OK 85 85 100 99 4.6-4.8 3.0/3376=93, ~7535=49...(5) HA GLN 89 - HA ASN 87 lone 0 77 40 1 4.8-6.4 HA GLN 19 - HA ASN 87 far 0 88 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 10673 from cnoeabs.peaks (4.46, 1.52, 28.76 ppm; 4.51 A increased from 4.01 A): 2 out of 4 assignments used, quality = 0.79: HA LYS 88 + HD3 LYS 88 OK 70 70 100 100 4.0-4.5 5.4=58, 3395/3.0=57...(35) HA LYS 88 + HD2 LYS 88 OK 31 70 45 100 4.5-4.9 3.9/3462=78, 5.4=58...(32) HA GLN 89 - HD2 LYS 88 far 0 59 0 - 6.3-7.6 HA GLN 89 - HD3 LYS 88 far 0 59 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 10676 from cnoeabs.peaks (6.74, 1.52, 28.76 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: HE21 GLN 86 + HD2 LYS 88 OK 89 90 100 100 2.8-3.4 4.6/10088=66...(12) HE21 GLN 86 + HD3 LYS 88 OK 88 90 100 98 4.0-4.7 10044/1.8=45, 10044=41...(10) HE21 GLN 89 - HD2 LYS 88 far 0 100 0 - 8.2-11.3 HE21 GLN 89 - HD3 LYS 88 far 0 100 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 10678 from cnoeabs.peaks (7.28, 2.88, 41.89 ppm; 4.43 A): 3 out of 10 assignments used, quality = 1.00: HE22 GLN 86 + HE2 LYS 88 OK 97 99 100 98 3.0-4.2 7518/10083=66...(11) HE22 GLN 86 + HE3 LYS 88 OK 96 99 100 97 3.0-3.6 10049/10578=58...(12) QE PHE 79 + HE3 LYS 88 OK 24 85 75 38 3.4-5.8 10587/10084=34, 8898/9053=6 HZ PHE 79 - HE3 LYS 88 lone 2 73 60 5 3.6-5.6 8898/9053=4 QE PHE 79 - HE2 LYS 88 far 0 85 0 - 4.9-7.1 HZ PHE 79 - HE2 LYS 88 far 0 73 0 - 5.3-7.4 QE PHE 10 - HE2 LYS 58 far 0 39 0 - 5.5-7.0 HH2 TRP 60 - HE2 LYS 58 far 0 48 0 - 6.3-7.8 HZ PHE 10 - HE2 LYS 58 far 0 29 0 - 7.1-8.7 HE3 TRP 60 - HE2 LYS 58 far 0 52 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 10679 from cnoeabs.peaks (7.53, 1.32, 24.94 ppm; 5.13 A increased from 4.83 A): 2 out of 3 assignments used, quality = 0.83: H GLN 86 + HG3 LYS 88 OK 67 71 95 99 3.9-5.3 4.0/10081=76...(6) H LEU 83 + HG3 LYS 88 OK 50 100 50 99 5.0-6.4 10589/10075=86...(7) HD22 ASN 87 - HG3 LYS 88 far 0 90 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 10681 from cnoeabs.peaks (3.46, 0.66, 13.00 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.93: HA ALA 95 + QD1 ILE 90 OK 93 93 100 100 2.8-3.7 8522=93, 2.1/10124=80...(7) HB3 TRP 80 - QD1 ILE 90 far 0 94 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 10682 from cnoeabs.peaks (1.44, 1.99, 40.47 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.46: HG LEU 70 + HB3 LEU 70 OK 46 46 100 100 2.5-2.5 2.9=100 QB ALA 47 - HB3 LEU 70 far 0 46 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10683 from cnoeabs.peaks (0.84, 2.14, 29.33 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 51 + HB3 GLU 54 OK 95 98 100 97 2.6-3.4 1483/1631=56...(7) QG2 VAL 25 - HB3 GLU 54 far 0 100 0 - 5.2-5.9 QD1 LEU 12 - HB3 GLU 54 far 0 100 0 - 7.5-8.1 HD2 LYS 98 - HG12 ILE 90 far 0 87 0 - 7.7-10.9 HD2 LYS 98 - HB3 GLU 94 far 0 83 0 - 7.8-9.7 HB2 LYS 84 - HG12 ILE 90 far 0 98 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 10684 from cnoeabs.peaks (0.84, 1.96, 29.33 ppm; 3.44 A): 3 out of 25 assignments used, quality = 0.97: QG2 VAL 102 + HB3 GLU 101 OK 86 99 100 87 2.9-3.2 2889/2856=40...(6) QG2 VAL 102 + HB2 GLN 72 OK 63 67 100 95 2.5-2.6 9863/1.8=56...(7) QD1 LEU 51 + HB2 GLU 54 OK 35 91 40 97 2.9-4.3 10683/1.8=58...(8) QD1 LEU 12 - HB2 GLN 72 far 0 64 0 - 4.7-5.0 QG2 VAL 25 - HB2 GLU 54 far 0 99 0 - 5.0-6.5 QD1 ILE 67 - HB3 GLU 63 far 0 62 0 - 5.7-5.9 QG2 ILE 11 - HB3 GLU 101 far 0 94 0 - 6.0-6.8 HD2 LYS 98 - HB2 GLU 94 far 0 56 0 - 6.6-8.9 QG2 ILE 11 - HB2 GLN 72 far 0 61 0 - 6.8-7.3 QG2 VAL 25 - HB2 GLN 72 far 0 64 0 - 7.1-7.5 QD1 LEU 12 - HB3 GLU 101 far 0 97 0 - 7.1-7.4 QG2 ILE 23 - HB2 GLN 72 far 0 40 0 - 7.3-7.6 QD1 LEU 12 - HB2 GLU 54 far 0 99 0 - 7.6-8.9 QG1 VAL 6 - HB3 GLU 63 far 0 96 0 - 7.7-13.4 HD2 LYS 98 - HB3 GLU 101 far 0 72 0 - 8.3-10.1 HD2 LYS 98 - HB2 GLN 72 far 0 43 0 - 8.4-10.8 QD1 LEU 51 - HB2 GLN 72 far 0 55 0 - 8.8-9.1 HD2 LYS 98 - HG13 ILE 90 far 0 74 0 - 8.9-12.1 QG1 VAL 103 - HB3 GLU 101 far 0 65 0 - 8.9-9.0 QG2 VAL 6 - HB3 GLU 63 far 0 97 0 - 8.9-14.6 QG2 VAL 25 - HB3 GLU 101 far 0 96 0 - 9.0-9.5 QG1 VAL 103 - HB2 GLN 72 far 0 38 0 - 9.4-9.7 QG2 ILE 23 - HB3 GLU 101 far 0 68 0 - 9.8-10.2 HB2 LYS 84 - HG13 ILE 90 far 0 100 0 - 9.8-12.9 QG2 ILE 23 - HB2 GLU 54 far 0 71 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10685 from cnoeabs.peaks (7.30, 0.66, 13.00 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.82: QE PHE 79 + QD1 ILE 90 OK 82 100 100 82 2.0-3.5 10509=54, 9484/2.1=24...(8) QD PHE 99 - QD1 ILE 90 far 0 100 0 - 5.4-6.0 QE PHE 104 - QD1 ILE 90 far 0 98 0 - 5.5-6.8 HE22 GLN 86 - QD1 ILE 90 far 0 82 0 - 5.5-8.2 HZ PHE 10 - QD1 ILE 28 far 0 53 0 - 8.4-8.5 HE3 TRP 80 - QD1 ILE 90 far 0 100 0 - 8.4-10.2 H ASN 20 - QD1 ILE 90 far 0 98 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 10686 from cnoeabs.peaks (7.48, 0.66, 13.00 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.68: HZ2 TRP 16 + QD1 ILE 90 OK 68 100 100 68 2.8-4.1 10987=42, 10934/10124=29 HZ3 TRP 16 - QD1 ILE 90 far 3 65 5 - 4.0-6.3 HZ2 TRP 42 - QD1 ILE 90 far 0 73 0 - 9.7-12.0 HZ2 TRP 60 - QD1 ILE 28 far 0 57 0 - 9.9-10.3 H VAL 25 - QD1 ILE 28 far 0 44 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 10687 from cnoeabs.peaks (7.66, 0.66, 13.00 ppm; 5.05 A): 2 out of 6 assignments used, quality = 1.00: H GLU 94 + QD1 ILE 90 OK 99 99 100 100 3.5-4.2 10108=99, 2609/10115=78...(7) QD PHE 79 + QD1 ILE 90 OK 73 73 100 100 3.3-4.3 2.2/10685=98, ~9484=40...(9) HE3 TRP 16 - QD1 ILE 90 far 4 84 5 - 4.7-7.1 H LYS 84 - QD1 ILE 90 far 0 100 0 - 6.9-8.8 HE22 GLN 96 - QD1 ILE 90 far 0 97 0 - 8.2-9.8 H VAL 69 - QD1 ILE 28 far 0 44 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 10689 from cnoeabs.peaks (2.19, 4.01, 54.67 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.96: HG3 GLN 96 + HA ALA 93 OK 93 99 95 99 3.0-4.4 3.0/2583=70, 3.0/2582=53...(8) HG2 GLU 63 + HA ALA 64 OK 46 46 100 100 3.2-3.5 6833/3.0=76, 8400/2.1=69...(18) HG3 GLU 63 - HA ALA 64 far 0 46 0 - 4.5-5.1 HB VAL 102 - HA ALA 93 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10695 from cnoeabs.peaks (7.27, 3.69, 57.82 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 86 + HA LEU 83 OK 100 100 100 100 2.5-3.3 10030=100, 1.7/10138=81...(13) QE PHE 79 - HA LEU 83 far 0 69 0 - 5.7-6.9 HZ PHE 79 - HA LEU 83 far 0 88 0 - 6.5-7.9 HE3 TRP 80 - HA LEU 83 far 0 79 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10696 from cnoeabs.peaks (7.18, 3.70, 57.28 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 104 + HA GLN 96 OK 98 100 100 98 3.3-4.0 2.5/10561=62...(6) HD1 TRP 60 - HA LEU 55 far 0 81 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 10699 from cnoeabs.peaks (7.28, 0.47, 23.77 ppm; 5.02 A increased from 4.46 A): 1 out of 7 assignments used, quality = 0.82: H PHE 99 + HG3 LYS 98 OK 82 82 100 100 3.4-5.0 4.8=100 QE PHE 79 - HG3 LYS 98 poor 18 90 20 - 3.8-5.5 QD PHE 99 - HG3 LYS 98 far 14 95 15 - 3.0-5.8 HZ PHE 79 - HG3 LYS 98 far 0 68 0 - 5.2-6.0 H ASN 20 - QD2 LEU 15 far 0 26 0 - 6.1-6.5 QE PHE 104 - HG3 LYS 98 far 0 82 0 - 6.2-9.1 QE PHE 104 - QD2 LEU 15 far 0 26 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 10700 from cnoeabs.peaks (7.69, 1.11, 27.70 ppm; 5.83 A increased from 5.19 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 79 + HD3 LYS 98 OK 100 100 100 100 4.4-5.8 10846/10148=76...(16) H VAL 69 - HG3 ARG 66 far 0 55 0 - 6.1-6.5 HE3 TRP 16 - HD3 LYS 98 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 10701 from cnoeabs.peaks (7.68, 2.44, 41.65 ppm; 5.65 A increased from 4.76 A): 3 out of 6 assignments used, quality = 0.98: QD PHE 79 + HE2 LYS 98 OK 93 100 95 97 3.2-5.9 10700/3.0=68, ~10149=35...(11) QD PHE 79 + HE3 LYS 98 OK 68 100 70 97 2.5-6.0 10700/3.0=68...(9) H VAL 69 + HB2 ASP 65 OK 24 70 60 58 5.3-6.1 10464/3.0=57 H GLU 94 - HE2 LYS 98 far 0 65 0 - 8.6-12.5 H GLU 94 - HE3 LYS 98 far 0 65 0 - 9.3-12.2 HE3 TRP 16 - HE3 LYS 98 far 0 100 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 10704 from cnoeabs.peaks (3.49, 6.93, 128.33 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.84: HA VAL 76 + HZ PHE 99 OK 84 84 100 100 2.6-3.4 3.2/10984=86...(16) HA ALA 95 - HZ PHE 99 far 0 92 0 - 5.5-6.6 HB3 TRP 80 - HZ PHE 99 far 0 91 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (0.91, 6.93, 128.33 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.73: QG1 VAL 76 + HZ PHE 99 OK 73 73 100 100 4.3-5.0 2.1/10984=100...(15) QG1 VAL 14 - HZ PHE 99 far 0 59 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 10707 from cnoeabs.peaks (3.10, 3.63, 49.86 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 99 + HD3 PRO 100 OK 98 98 100 100 4.1-4.3 3.0/2778=85, 4.8=74...(14) Violated in 0 structures by 0.00 A. Peak 10708 from cnoeabs.peaks (6.94, 2.28, 36.59 ppm; 6.00 A increased from 4.88 A): 2 out of 3 assignments used, quality = 0.50: HE21 GLN 72 + HG3 GLU 101 OK 29 98 100 30 5.9-6.0 ~10972=21, 9483/3.0=10 HE21 GLN 72 + HG2 GLU 101 OK 29 98 100 30 5.9-6.0 ~10972=21, 9483/3.0=10 HZ PHE 99 - HG3 GLU 101 far 0 98 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (5.25, 4.25, 61.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: HA THR 33 + HA ILE 28 OK 100 100 100 100 2.0-2.0 8223=100, 8181/6367=65...(15) HA PHE 104 - HA VAL 102 far 0 81 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (0.94, 0.23, 22.37 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 76 + QG1 VAL 102 OK 100 100 100 100 2.7-3.3 2.1/8505=98, ~10211=54...(14) QG1 VAL 14 + QG1 VAL 102 OK 100 100 100 100 3.4-3.8 2.1/8095=90, 10853=70...(7) QG1 VAL 25 - QG1 VAL 102 far 0 71 0 - 6.4-7.2 HB2 LEU 15 - QG1 VAL 102 far 0 96 0 - 7.4-7.6 QG2 THR 74 - QG1 VAL 102 far 0 92 0 - 8.4-8.8 HG13 ILE 28 - QG1 VAL 102 far 0 98 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (3.80, 0.84, 22.84 ppm; 4.13 A): 1 out of 12 assignments used, quality = 0.93: HA ALA 73 + QG2 VAL 102 OK 93 96 100 97 3.9-4.1 8078/10212=71...(8) HB3 TRP 16 - QD2 LEU 17 far 0 74 0 - 6.3-6.9 HB3 SER 105 - QD2 LEU 17 far 0 76 0 - 6.5-7.9 HB2 PHE 79 - QG2 VAL 102 far 0 100 0 - 6.9-7.6 HB2 SER 105 - QD2 LEU 17 far 0 77 0 - 7.0-9.1 HA LYS 98 - QG2 VAL 102 far 0 96 0 - 7.2-7.7 HA3 GLY 97 - QG2 VAL 102 far 0 81 0 - 8.7-9.3 HB3 TRP 16 - QG2 VAL 102 far 0 94 0 - 9.0-9.5 HA TRP 80 - QG2 VAL 102 far 0 85 0 - 9.4-10.1 HB2 SER 105 - QG2 VAL 102 far 0 96 0 - 9.8-11.5 HA TRP 80 - QD2 LEU 17 far 0 66 0 - 9.8-11.3 HB3 SER 105 - QG2 VAL 102 far 0 96 0 - 9.9-11.0 Violated in 4 structures by 0.00 A. Peak 10712 from cnoeabs.peaks (3.03, 0.84, 22.84 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 99 + QG2 VAL 102 OK 97 97 100 100 3.1-3.6 1.8/10216=85, 10166=56...(14) HB3 PHE 41 - QD2 LEU 17 far 0 83 0 - 6.7-8.2 HB3 ASN 68 - QG2 VAL 102 far 0 75 0 - 8.7-9.1 HB2 ASN 68 - QG2 VAL 102 far 0 75 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 10713 from cnoeabs.peaks (1.48, 1.87, 32.73 ppm; 4.12 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 13 + HB VAL 103 OK 100 100 100 100 2.2-3.6 8798=50, 3.8/10714=44...(21) HD3 LYS 13 + HB VAL 103 OK 100 100 100 100 2.6-3.9 8798=50, 3.8/10714=44...(20) HB2 LEU 109 - HB VAL 103 far 0 100 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 10714 from cnoeabs.peaks (1.60, 1.87, 32.73 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 13 + HB VAL 103 OK 100 100 100 100 3.3-3.8 8796/2.1=87...(14) HB ILE 11 - HB VAL 103 far 0 68 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (1.13, 0.87, 20.65 ppm; 3.24 A): 3 out of 13 assignments used, quality = 0.86: HG2 LYS 13 + QG2 VAL 103 OK 50 52 100 96 2.8-3.1 8538=52, 8538/2.1=26...(18) HG2 LYS 13 + QG1 VAL 103 OK 49 91 55 99 2.8-3.5 8538=39, 3.0/8796=39...(19) QG2 THR 5 + QG1 VAL 6 OK 44 79 70 80 2.7-4.5 34/8660=37, 4.1/6032=30...(6) HG3 LYS 13 - QG1 VAL 103 far 0 91 0 - 4.0-4.6 HG3 LYS 13 - QG2 VAL 103 far 0 52 0 - 4.1-4.5 QG2 THR 5 - QG2 VAL 6 far 0 69 0 - 4.9-5.9 HB VAL 14 - QG1 VAL 103 far 0 100 0 - 5.6-6.0 HB VAL 14 - QG2 VAL 103 far 0 63 0 - 6.3-6.7 QD1 LEU 36 - QG2 VAL 6 far 0 57 0 - 6.5-8.5 QD1 LEU 36 - QG1 VAL 6 far 0 66 0 - 7.0-8.9 HG3 ARG 66 - QG1 VAL 6 far 0 80 0 - 8.6-14.2 HG3 ARG 66 - QG2 VAL 6 far 0 70 0 - 9.2-15.3 QD1 LEU 36 - QG2 VAL 103 far 0 51 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (1.29, 0.87, 20.65 ppm; 4.03 A): 0 out of 11 assignments used, quality = 0.00: HB2 LYS 13 - QG1 VAL 103 far 0 93 0 - 4.6-5.1 HB2 LYS 13 - QG2 VAL 103 far 0 54 0 - 5.2-5.5 HB ILE 61 - QG2 VAL 6 far 0 63 0 - 6.6-11.8 HG12 ILE 28 - QG2 VAL 103 far 0 54 0 - 6.9-7.3 HB ILE 61 - QG1 VAL 6 far 0 73 0 - 7.0-10.9 HG12 ILE 28 - QG1 VAL 6 far 0 70 0 - 7.3-10.5 HG12 ILE 28 - QG2 VAL 6 far 0 60 0 - 7.9-9.0 HG12 ILE 28 - QG1 VAL 103 far 0 93 0 - 8.8-9.4 HG2 LYS 58 - QG2 VAL 6 far 0 68 0 - 9.0-13.0 QB ALA 93 - QG1 VAL 103 far 0 88 0 - 9.3-10.2 HG2 ARG 66 - QG1 VAL 6 far 0 80 0 - 9.8-15.3 Violated in 20 structures by 0.35 A. Peak 10717 from cnoeabs.peaks (1.47, 0.87, 20.65 ppm; 3.51 A): 3 out of 11 assignments used, quality = 1.00: HD2 LYS 13 + QG1 VAL 103 OK 99 100 100 99 2.0-3.0 8799=43, 3.0/10832=41...(20) HD3 LYS 13 + QG1 VAL 103 OK 99 100 100 99 2.0-3.2 8799=43, 3.0/10832=41...(18) HD3 LYS 13 + QG2 VAL 103 OK 34 63 55 97 3.0-4.0 3.0/8538=35, 8799/2.1=33...(17) HD2 LYS 13 - QG2 VAL 103 far 6 63 10 - 3.5-4.5 HB2 LEU 109 - QG1 VAL 103 far 0 100 0 - 6.2-16.0 HB2 LEU 109 - QG2 VAL 103 far 0 63 0 - 7.6-18.6 HG3 LYS 58 - QG2 VAL 6 far 0 69 0 - 7.9-11.6 HG3 LYS 58 - QG1 VAL 6 far 0 79 0 - 9.1-11.0 HB2 LEU 36 - QG2 VAL 6 far 0 65 0 - 9.1-10.8 HB2 LEU 36 - QG1 VAL 6 far 0 74 0 - 9.3-11.6 HB2 LEU 36 - QG2 VAL 103 far 0 58 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (1.60, 0.87, 20.65 ppm; 4.36 A): 2 out of 20 assignments used, quality = 1.00: HB3 LYS 13 + QG1 VAL 103 OK 100 100 100 100 3.4-4.1 8796=100, 10714/2.1=66...(18) HB ILE 11 + QG2 VAL 103 OK 34 44 100 77 3.6-4.0 ~8055=54, 8759/2.1=39 QB ALA 62 - QG1 VAL 6 poor 18 59 30 - 2.7-7.5 QB ALA 62 - QG2 VAL 6 poor 10 51 20 - 3.5-8.5 HB3 LYS 13 - QG2 VAL 103 far 0 63 0 - 4.6-5.1 HB ILE 11 - QG1 VAL 103 far 0 81 0 - 5.3-5.9 HD3 LYS 31 - QG2 VAL 6 far 0 58 0 - 6.2-13.7 HB ILE 28 - QG1 VAL 6 far 0 72 0 - 6.4-9.0 HB ILE 28 - QG2 VAL 6 far 0 62 0 - 6.4-7.5 HD2 LYS 31 - QG2 VAL 6 far 0 58 0 - 7.0-13.9 HD2 LYS 58 - QG2 VAL 6 far 0 61 0 - 7.6-11.3 HD3 LYS 31 - QG1 VAL 6 far 0 67 0 - 8.3-14.8 HD2 LYS 58 - QG1 VAL 6 far 0 71 0 - 8.4-11.2 HB ILE 28 - QG2 VAL 103 far 0 56 0 - 8.7-9.0 HD2 LYS 31 - QG1 VAL 6 far 0 67 0 - 9.1-15.6 HB2 ARG 66 - QG1 VAL 6 far 0 74 0 - 9.2-14.1 HG LEU 36 - QG2 VAL 6 far 0 37 0 - 9.4-12.1 HB2 ARG 66 - QG2 VAL 6 far 0 65 0 - 9.4-14.9 HG13 ILE 67 - QG1 VAL 6 far 0 80 0 - 9.6-15.4 HG LEU 36 - QG1 VAL 6 far 0 44 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 10719 from cnoeabs.peaks (1.11, 0.90, 21.00 ppm; 3.23 A increased from 3.04 A): 1 out of 8 assignments used, quality = 0.64: HG2 LYS 13 + QG2 VAL 103 OK 64 68 100 95 2.8-3.1 8538=29, ~8796=21...(20) HG2 LYS 13 - QG1 VAL 103 poor 20 36 55 - 2.8-3.5 HG3 LYS 13 - QG1 VAL 103 far 0 36 0 - 4.0-4.6 HG3 LYS 13 - QG2 VAL 103 far 0 68 0 - 4.1-4.5 HB VAL 14 - QG1 VAL 103 far 0 61 0 - 5.6-6.0 HB VAL 14 - QG2 VAL 103 far 0 99 0 - 6.3-6.7 QG2 THR 8 - QG2 VAL 103 far 0 77 0 - 9.7-10.1 QD1 LEU 36 - QG2 VAL 103 far 0 65 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10720 from cnoeabs.peaks (1.42, 0.90, 21.00 ppm; 3.88 A): 0 out of 3 assignments used, quality = 0.00: HG13 ILE 11 - QG2 VAL 103 far 0 100 0 - 5.2-5.6 HG13 ILE 11 - QG1 VAL 103 far 0 64 0 - 7.0-7.5 HB2 LEU 36 - QG2 VAL 103 far 0 61 0 - 9.4-10.0 Violated in 20 structures by 1.32 A. Peak 10721 from cnoeabs.peaks (1.48, 0.90, 21.00 ppm; 3.78 A): 4 out of 7 assignments used, quality = 0.99: HD3 LYS 13 + QG2 VAL 103 OK 89 100 90 99 3.0-4.0 3.0/10719=67...(18) HD2 LYS 13 + QG1 VAL 103 OK 63 64 100 99 2.0-3.0 3.8/8796=36, ~10719=36...(20) HD3 LYS 13 + QG1 VAL 103 OK 63 64 100 99 2.0-3.2 3.8/8796=36, ~10719=36...(18) HD2 LYS 13 + QG2 VAL 103 OK 45 100 45 99 3.5-4.5 3.0/10719=67...(18) HB2 LEU 109 - QG1 VAL 103 far 0 64 0 - 6.2-16.0 HB2 LEU 109 - QG2 VAL 103 far 0 100 0 - 7.6-18.6 HB2 LEU 36 - QG2 VAL 103 far 0 94 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 10722 from cnoeabs.peaks (1.61, 0.90, 21.00 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.83: HB3 LYS 13 + QG1 VAL 103 OK 59 62 95 100 3.4-4.1 8796=80, 10714/2.1=54...(18) HB ILE 11 + QG2 VAL 103 OK 59 87 100 68 3.6-4.0 ~8055=45, 8759/2.1=33 HB3 LYS 13 - QG2 VAL 103 far 0 100 0 - 4.6-5.1 HB ILE 11 - QG1 VAL 103 far 0 49 0 - 5.3-5.9 HB ILE 28 - QG2 VAL 103 far 0 98 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 10725 from cnoeabs.peaks (2.94, 4.39, 61.97 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.98: HB2 PHE 104 + HA VAL 103 OK 98 99 100 99 4.3-4.5 4.1/8530=69...(11) HB3 PHE 104 - HA VAL 103 far 0 100 0 - 5.6-5.7 Violated in 0 structures by 0.00 A. Peak 10728 from cnoeabs.peaks (7.91, 4.39, 61.97 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.77: HE21 GLN 96 + HA VAL 103 OK 77 99 100 78 2.7-4.4 1.7/11264=72, ~10222=21 Violated in 0 structures by 0.00 A. Peak 10729 from cnoeabs.peaks (7.17, 4.39, 61.97 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 104 + HA VAL 103 OK 98 100 100 98 3.0-3.8 2.5/10725=76...(7) Violated in 0 structures by 0.00 A. Peak 10730 from cnoeabs.peaks (5.24, 3.81, 64.55 ppm; 5.06 A increased from 4.26 A): 2 out of 2 assignments used, quality = 0.97: HA PHE 104 + HB3 SER 105 OK 95 100 100 95 4.1-5.0 2921/3.9=79...(4) HA PHE 104 + HB2 SER 105 OK 38 100 40 95 4.2-5.7 2921/3.9=79...(5) Violated in 0 structures by 0.00 A. Peak 10731 from cnoeabs.peaks (5.24, 4.67, 57.38 ppm; 4.66 A increased from 4.39 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 104 + HA SER 105 OK 95 99 100 96 4.3-4.4 2921/3.0=84...(6) Violated in 0 structures by 0.00 A. Peak 10734 from cnoeabs.peaks (0.84, 2.78, 38.41 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 109 + HB2 ASN 108 OK 96 100 100 96 2.3-4.5 10736/2976=70...(4) QD2 LEU 17 - HB2 ASN 108 far 5 100 5 - 3.8-16.2 QD1 LEU 17 - HB2 ASN 108 far 0 99 0 - 6.0-18.2 HG LEU 15 - HB2 ASN 108 far 0 100 0 - 6.8-15.4 QG1 VAL 103 - HB2 ASN 108 far 0 84 0 - 6.9-14.8 Violated in 2 structures by 0.01 A. Peak 10735 from cnoeabs.peaks (0.84, 2.83, 38.41 ppm; 4.65 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 109 + HB3 ASN 108 OK 98 100 100 98 2.0-4.5 10736/3.0=73...(5) QD2 LEU 17 - HB3 ASN 108 far 0 100 0 - 4.8-17.1 HG LEU 15 - HB3 ASN 108 far 0 100 0 - 5.7-16.1 QD1 LEU 17 - HB3 ASN 108 far 0 100 0 - 6.7-19.0 QG1 VAL 103 - HB3 ASN 108 far 0 70 0 - 7.5-14.4 Violated in 0 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (0.84, 4.69, 53.02 ppm; 4.12 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 109 + HA ASN 108 OK 92 100 100 92 2.2-3.9 10734/2976=54...(4) QD2 LEU 17 - HA ASN 108 far 5 100 5 - 2.9-15.9 QD1 LEU 17 - HA ASN 108 far 0 100 0 - 4.7-17.9 HG LEU 15 - HA ASN 108 far 0 100 0 - 5.6-14.9 QG1 VAL 103 - HA ASN 108 far 0 77 0 - 8.1-13.3 Violated in 0 structures by 0.00 A. Peak 10737 from cnoeabs.peaks (0.84, 3.87, 63.52 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: QD1 LEU 109 - HB3 SER 107 far 9 59 15 - 3.5-7.2 QD1 LEU 109 - HB2 SER 107 far 5 50 10 - 4.1-7.6 QD2 LEU 17 - HB3 SER 107 far 3 58 5 - 4.2-14.6 HG LEU 15 - HB3 SER 107 far 0 59 0 - 4.5-13.0 HG LEU 15 - HB2 SER 107 far 0 50 0 - 5.0-12.5 QD2 LEU 17 - HB2 SER 107 far 0 50 0 - 5.5-14.4 QG1 VAL 6 - HB3 SER 4 far 0 100 0 - 5.7-8.6 QD1 LEU 17 - HB3 SER 107 far 0 59 0 - 6.4-16.2 QG2 VAL 6 - HB3 SER 4 far 0 100 0 - 6.5-9.2 QG1 VAL 103 - HB2 SER 107 far 0 29 0 - 7.3-12.4 QD1 LEU 17 - HB2 SER 107 far 0 51 0 - 7.5-15.8 QG1 VAL 103 - HB3 SER 107 far 0 34 0 - 8.6-12.0 Violated in 14 structures by 0.41 A. Peak 10738 from cnoeabs.peaks (0.83, 4.49, 57.97 ppm; 3.73 A): 0 out of 20 assignments used, quality = 0.00: QD1 LEU 109 - HA SER 107 far 15 98 15 - 3.8-7.1 QG1 VAL 6 - HA SER 9 far 0 87 0 - 4.0-8.1 QG2 VAL 6 - HA SER 9 far 0 89 0 - 4.9-7.5 QD2 LEU 17 - HA SER 107 far 0 97 0 - 5.8-12.9 QG2 ILE 23 - HA TYR 39 far 0 27 0 - 5.8-6.2 QG2 VAL 25 - HA TYR 39 far 0 38 0 - 6.2-6.6 QG1 VAL 6 - HA SER 4 far 0 99 0 - 6.2-7.5 HG LEU 15 - HA SER 107 far 0 98 0 - 6.2-11.2 QD1 LEU 51 - HA TYR 39 far 0 32 0 - 6.6-6.9 QD1 LEU 12 - HA TYR 39 far 0 39 0 - 7.0-7.5 QG2 VAL 6 - HA SER 4 far 0 100 0 - 7.0-8.3 QD1 LEU 109 - HA TYR 39 far 0 41 0 - 7.3-19.2 QD1 LEU 17 - HA TYR 39 far 0 42 0 - 7.5-8.1 QG2 ILE 11 - HA SER 9 far 0 80 0 - 7.6-7.7 QD1 LEU 17 - HA SER 107 far 0 99 0 - 7.9-14.6 QG1 VAL 103 - HA SER 107 far 0 59 0 - 8.2-11.0 HG LEU 15 - HA TYR 39 far 0 41 0 - 8.3-9.3 QD2 LEU 17 - HA TYR 39 far 0 40 0 - 8.9-10.2 QG2 VAL 25 - HA SER 9 far 0 84 0 - 9.6-9.7 QG1 VAL 103 - HA TYR 39 far 0 20 0 - 9.6-10.0 Violated in 13 structures by 0.35 A. Peak 10739 from cnoeabs.peaks (7.64, 0.75, 23.00 ppm; 5.04 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.94: HD21 ASN 108 + QD2 LEU 109 OK 94 100 95 99 3.3-5.2 10740/2.1=91, ~10741=61...(4) HD21 ASN 20 - QD2 LEU 109 far 0 100 0 - 6.8-23.5 HE22 GLN 96 - QD2 LEU 109 far 0 100 0 - 8.3-19.7 HE21 GLN 19 - QD2 LEU 109 far 0 100 0 - 9.9-22.0 Violated in 1 structures by 0.01 A. Peak 10740 from cnoeabs.peaks (7.64, 0.84, 24.66 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.98: HD21 ASN 108 + QD1 LEU 109 OK 98 100 100 98 2.2-4.3 1.7/10741=62...(5) HE22 GLN 96 - QD1 LEU 109 far 0 100 0 - 7.4-17.7 HD21 ASN 20 - QD1 LEU 109 far 0 100 0 - 7.9-21.9 HE3 TRP 16 - QD1 LEU 109 far 0 59 0 - 9.1-15.8 HE21 GLN 19 - QD1 LEU 109 far 0 99 0 - 9.7-20.8 Violated in 1 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (6.97, 0.84, 24.66 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.96: HD22 ASN 108 + QD1 LEU 109 OK 96 96 100 100 2.8-4.8 1.7/10740=92...(6) QE PHE 41 - QD1 LEU 109 far 5 100 5 - 4.6-17.0 Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (6.90, 4.11, 53.53 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.85: H TRP 60 + HA LYS 58 OK 85 85 100 99 3.6-3.7 8413/3.0=77...(7) Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (6.87, 1.55, 29.76 ppm; 5.87 A): 2 out of 6 assignments used, quality = 1.00: H TRP 60 + HB3 LYS 58 OK 99 99 100 100 4.2-4.3 8413/1.8=99...(6) HH2 TRP 80 + HB3 LYS 84 OK 25 49 55 94 4.6-6.5 10906/5.0=52...(7) H ASP 65 - HB2 ARG 66 far 0 62 0 - 6.2-6.3 HZ PHE 104 - HG13 ILE 77 far 0 59 0 - 7.2-8.5 H ASP 65 - HB3 LYS 58 far 0 99 0 - 9.8-10.1 H TRP 60 - HB2 ARG 66 far 0 63 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (10.43, 4.11, 53.53 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HA LYS 58 OK 100 100 100 100 3.9-4.1 9585=99, 9600/3.0=94...(14) Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (10.44, 0.35, 29.76 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HB2 LYS 58 OK 100 100 100 100 2.5-2.6 9595/3.0=97...(17) Violated in 0 structures by 0.00 A. Peak 10756 from cnoeabs.peaks (10.44, 1.55, 29.76 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HB3 LYS 58 OK 100 100 100 100 3.9-4.0 9600/1.8=100...(18) Violated in 0 structures by 0.00 A. Peak 10757 from cnoeabs.peaks (10.45, 1.62, 28.83 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 60 + HD2 LYS 58 OK 95 95 100 100 3.2-3.5 9594=89, 2.8/9572=80...(21) Violated in 0 structures by 0.00 A. Peak 10758 from cnoeabs.peaks (10.44, 1.36, 28.83 ppm; 5.38 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HD3 LYS 58 OK 100 100 100 100 4.4-4.7 9596=100, 9594/1.8=100...(21) Violated in 0 structures by 0.00 A. Peak 10759 from cnoeabs.peaks (10.44, 2.86, 42.32 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 60 + HE2 LYS 58 OK 100 100 100 100 4.0-5.0 9592=99, 9594/3.0=93...(20) Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (0.05, 4.11, 53.53 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.98: HG12 ILE 61 + HA LYS 58 OK 98 98 100 100 5.3-5.4 ~1942=78, 10761/3.0=78...(19) HG13 ILE 61 - HA LYS 58 far 0 95 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 10762 from cnoeabs.peaks (0.03, 1.62, 28.83 ppm; 4.37 A): 2 out of 4 assignments used, quality = 1.00: HG13 ILE 61 + HD2 LYS 58 OK 100 100 100 100 4.0-4.2 2.1/9396=85, ~10768=62...(16) HG12 ILE 61 + HD2 LYS 58 OK 99 99 100 100 2.9-3.2 2.1/9396=85, ~10768=62...(19) HG13 ILE 61 - HG13 ILE 67 far 0 84 0 - 8.9-9.2 HG12 ILE 61 - HG13 ILE 67 far 0 82 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10763 from cnoeabs.peaks (0.04, 1.36, 28.83 ppm; 4.42 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 61 + HD3 LYS 58 OK 100 100 100 100 2.6-2.9 2.1/8375=82, ~9396=61...(19) HG13 ILE 61 + HD3 LYS 58 OK 99 99 100 100 4.1-4.5 2.1/8375=82, ~9396=61...(16) Violated in 0 structures by 0.00 A. Peak 10764 from cnoeabs.peaks (0.03, 1.28, 23.86 ppm; 5.73 A): 1 out of 2 assignments used, quality = 0.98: HG12 ILE 61 + HG2 LYS 58 OK 98 98 100 100 4.7-4.8 2.1/9549=99...(27) HG13 ILE 61 - HG2 LYS 58 far 0 99 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 10765 from cnoeabs.peaks (0.02, 1.55, 29.76 ppm; 5.09 A): 3 out of 4 assignments used, quality = 1.00: HG13 ILE 61 + HB3 LYS 58 OK 98 98 100 100 3.8-3.9 2.1/9548=93, ~1942=91...(22) HG12 ILE 61 + HB3 LYS 58 OK 96 96 100 100 2.3-2.4 2.1/9548=93, ~1942=91...(23) HG12 ILE 61 + HB2 ARG 66 OK 20 57 35 100 5.1-5.6 3.2/8371=83, ~8370=58...(15) HG13 ILE 61 - HB2 ARG 66 far 6 60 10 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (1.57, 0.03, 25.69 ppm; 5.69 A): 8 out of 12 assignments used, quality = 1.00: HG LEU 36 + HG12 ILE 61 OK 100 100 100 100 5.4-5.7 ~8251=92, ~8374=90...(7) QB ALA 62 + HG13 ILE 61 OK 100 100 100 100 5.0-5.2 6815/6812=98...(10) HB3 LYS 58 + HG13 ILE 61 OK 95 95 100 100 3.8-3.9 8377/2.1=100, ~1942=98...(23) HB3 LYS 58 + HG12 ILE 61 OK 94 94 100 100 2.3-2.4 8377/2.1=100, ~1942=98...(24) HB2 ARG 66 + HG12 ILE 61 OK 93 93 100 100 5.1-5.6 8371/3.2=98, ~8370=70...(14) HB2 ARG 66 + HG13 ILE 61 OK 88 93 95 100 5.1-5.8 8371/3.2=98, ~8370=70...(14) HB2 LEU 55 + HG12 ILE 61 OK 69 69 100 100 4.4-4.8 ~9616=73, ~8351=70...(17) HB2 LEU 55 + HG13 ILE 61 OK 63 70 90 100 5.3-5.8 ~9616=73, ~8351=70...(17) HG LEU 36 - HG13 ILE 61 far 0 100 0 - 6.0-6.2 QB ALA 62 - HG12 ILE 61 far 0 100 0 - 6.3-6.4 HG13 ILE 67 - HG13 ILE 61 far 0 81 0 - 8.9-9.2 HG13 ILE 67 - HG12 ILE 61 far 0 80 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 10767 from cnoeabs.peaks (1.33, 0.03, 25.69 ppm; 5.69 A): 2 out of 4 assignments used, quality = 0.94: HD3 LYS 58 + HG13 ILE 61 OK 75 75 100 100 4.1-4.5 10768/2.1=100, ~9396=87...(16) HD3 LYS 58 + HG12 ILE 61 OK 75 75 100 100 2.6-2.9 10768/2.1=100, ~9396=87...(20) HG2 ARG 66 - HG13 ILE 61 far 0 59 0 - 7.1-7.7 HG2 ARG 66 - HG12 ILE 61 far 0 59 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 10768 from cnoeabs.peaks (1.33, 0.10, 14.62 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.67: HD3 LYS 58 + QD1 ILE 61 OK 67 68 100 100 2.7-3.1 1.8/9396=67, 3.6/1942=60...(21) HG2 ARG 66 - QD1 ILE 61 far 0 68 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 10770 from cnoeabs.peaks (5.37, 0.80, 17.01 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.98: HA VAL 14 + QG2 ILE 23 OK 98 100 100 98 3.1-3.5 3.2/8812=58...(12) HG1 THR 37 - QG2 ILE 23 far 0 100 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 10771 from cnoeabs.peaks (4.26, 1.77, 41.91 ppm; 5.74 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 24 + HB ILE 23 OK 99 99 100 100 4.3-4.4 3.0/6293=98, 8956/3.0=82...(13) HA ALA 47 - HB ILE 23 far 0 68 0 - 6.3-6.6 HA VAL 102 - HB ILE 23 far 0 91 0 - 8.3-8.6 HA SER 38 - HB ILE 23 far 0 88 0 - 9.1-9.3 HB THR 74 - HB ILE 23 far 0 65 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 10772 from cnoeabs.peaks (4.25, 5.51, 58.30 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 24 + HA ILE 23 OK 100 100 100 100 4.5-4.5 3.0/6292=100, 8956=99...(12) HA ALA 47 - HA ILE 23 far 0 90 0 - 7.4-7.6 HA SER 38 - HA ILE 23 far 0 99 0 - 8.5-8.9 HA VAL 102 - HA ILE 23 far 0 99 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 10773 from cnoeabs.peaks (6.61, 5.51, 58.30 ppm; 5.87 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 39 + HA ILE 23 OK 100 100 100 100 3.8-5.4 8134/4.9=80...(8) Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (0.30, 6.83, 127.11 ppm; 5.79 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 21 + HD1 TRP 42 OK 99 99 100 100 2.0-2.2 10860/2.6=95...(9) QG2 VAL 76 - HD1 TRP 42 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 10780 from cnoeabs.peaks (1.45, 5.62, 53.20 ppm; 5.94 A): 3 out of 4 assignments used, quality = 1.00: QB ALA 45 + HA TRP 42 OK 93 93 100 100 3.9-3.9 2.9/8294=98, ~9267=62...(12) QB ALA 47 + HA TRP 42 OK 89 90 100 99 4.5-4.6 2.9/9290=78, 9282/4.7=65...(6) HG2 PRO 43 + HA TRP 42 OK 73 75 100 97 4.8-4.8 4.8/9255=76...(5) HB ILE 77 - HA TRP 42 far 0 98 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 10781 from cnoeabs.peaks (-0.32, 3.17, 31.06 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: QG2 ILE 77 + HB3 TRP 42 OK 99 99 100 100 4.3-4.6 2444/8508=90...(9) QG2 ILE 77 + HB2 TRP 42 OK 99 99 100 100 4.3-4.6 ~8508=70, 9967/3.9=67...(9) Violated in 0 structures by 0.00 A. Peak 10782 from cnoeabs.peaks (6.82, 5.62, 53.20 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 42 + HA TRP 42 OK 100 100 100 100 4.3-4.3 4.5=100 HZ2 TRP 80 - HA TRP 42 far 0 98 0 - 8.2-8.9 HZ PHE 41 - HA TRP 42 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (1.62, 5.62, 53.20 ppm; 5.99 A): 2 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HA TRP 42 OK 100 100 100 100 3.1-3.2 6532/9255=92...(5) HB3 PRO 43 + HA TRP 42 OK 92 92 100 100 4.6-4.6 4.5=100 HB2 GLN 50 - HA TRP 42 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10784 from cnoeabs.peaks (7.86, 8.16, 120.29 ppm; 5.63 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 47 + HE3 TRP 42 OK 100 100 100 100 4.0-4.0 9263=100, 6561/9262=88...(7) HE22 GLN 49 - HE3 TRP 42 far 0 85 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 10788 from cnoeabs.peaks (1.53, 0.58, 13.39 ppm; 3.00 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 73 + QD1 ILE 77 OK 92 99 100 92 2.8-3.0 8493/8546=52, 8494=39...(10) HG13 ILE 77 + QD1 ILE 77 OK 59 59 100 100 2.1-2.1 2.1=100 HG LEU 12 - QD1 ILE 77 far 0 100 0 - 6.3-6.7 HG2 ARG 44 - QD1 ILE 77 far 0 59 0 - 9.5-11.3 HG3 ARG 44 - QD1 ILE 77 far 0 63 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10789 from cnoeabs.peaks (1.41, 0.58, 13.39 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 47 + QD1 ILE 77 OK 92 95 100 97 1.9-2.3 8304=67, 8303/8546=47...(11) HG LEU 70 - QD1 ILE 77 far 0 95 0 - 7.4-7.8 HB3 LYS 52 - QD1 ILE 77 far 0 96 0 - 7.5-8.4 HG3 LYS 84 - QD1 ILE 77 far 0 68 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 10790 from cnoeabs.peaks (11.11, -0.33, 14.52 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 42 + QG2 ILE 77 OK 100 100 100 100 2.8-3.4 2.8/9966=87...(8) Violated in 0 structures by 0.00 A. Peak 10801 from cnoeabs.peaks (5.30, 1.15, 23.43 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HA ASP 26 - HG3 LYS 13 far 0 98 0 - 5.6-6.2 HA ASP 26 - HG2 LYS 13 far 0 98 0 - 6.5-7.4 HA PHE 10 - HG3 LYS 13 far 0 91 0 - 8.5-9.2 HA PHE 10 - HG2 LYS 13 far 0 91 0 - 8.7-9.2 Violated in 20 structures by 1.56 A. Peak 10802 from cnoeabs.peaks (5.28, 1.48, 28.30 ppm; 5.43 A): 1 out of 5 assignments used, quality = 0.54: HA PHE 104 + HD2 LYS 13 OK 54 85 100 63 4.1-5.3 10233/8799=38...(3) HA PHE 104 - HD3 LYS 13 far 0 85 0 - 5.8-7.0 HA ASP 26 - HD3 LYS 13 far 0 61 0 - 7.0-8.2 HA ASP 26 - HD2 LYS 13 far 0 61 0 - 8.2-9.1 HA THR 33 - HD3 LYS 13 far 0 88 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 10825 from cnoeabs.peaks (1.97, 7.04, 131.14 ppm; 5.48 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLN 27 + QD PHE 10 OK 99 99 100 100 3.9-4.1 3.0/9015=94...(16) HB3 GLN 27 + QD PHE 10 OK 99 99 100 100 3.4-3.6 3.0/9015=94, 4.6/9030=61...(18) HB VAL 69 - QD PHE 10 far 0 100 0 - 5.7-5.9 HB VAL 6 - QD PHE 10 far 0 84 0 - 7.1-11.8 HB2 GLU 54 - QD PHE 10 far 0 98 0 - 7.9-8.6 HB3 LEU 70 - QD PHE 10 far 0 93 0 - 9.2-9.5 HB3 GLU 63 - QD PHE 10 far 0 85 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10827 from cnoeabs.peaks (2.44, 7.04, 131.14 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: HB2 ASP 65 + QD PHE 10 OK 97 97 100 100 2.6-3.7 8424/2.2=83...(10) Violated in 0 structures by 0.00 A. Peak 10828 from cnoeabs.peaks (7.18, 0.23, 22.37 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 104 + QG1 VAL 102 OK 98 98 100 100 2.7-3.8 ~9012=69, 10829/2.1=66...(19) HD1 TRP 16 - QG1 VAL 102 far 0 77 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 10829 from cnoeabs.peaks (7.20, 0.84, 22.84 ppm; 5.15 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.77: QD PHE 104 + QG2 VAL 102 OK 77 77 100 100 4.5-5.2 ~9012=70, 10828/2.1=68...(13) QD PHE 104 - QD2 LEU 17 far 0 58 0 - 8.1-8.9 HZ3 TRP 80 - QD2 LEU 17 far 0 78 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 10830 from cnoeabs.peaks (6.96, 0.84, 22.84 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.82: QE PHE 41 + QD2 LEU 17 OK 82 83 100 98 2.9-4.2 ~474=52, ~10938=43...(14) HD22 ASN 108 - QD2 LEU 17 far 8 83 10 - 2.5-15.1 HE21 GLN 72 - QG2 VAL 102 far 0 100 0 - 4.5-4.9 HZ PHE 99 - QG2 VAL 102 far 0 77 0 - 5.6-6.4 HE22 GLN 19 - QD2 LEU 17 far 0 64 0 - 7.5-9.7 Violated in 1 structures by 0.00 A. Peak 10831 from cnoeabs.peaks (2.60, 0.90, 21.00 ppm; 5.42 A): 2 out of 3 assignments used, quality = 0.78: HE2 LYS 13 + QG1 VAL 103 OK 63 63 100 100 3.8-4.4 8801=75, 321/8796=63...(13) HE2 LYS 13 + QG2 VAL 103 OK 40 100 40 100 5.2-6.0 8801/2.1=94...(12) HG3 GLN 72 - QG2 VAL 103 far 0 68 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 10832 from cnoeabs.peaks (2.60, 0.87, 20.65 ppm; 4.31 A increased from 4.06 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 13 + QG1 VAL 103 OK 100 100 100 100 3.8-4.4 8801=88, 1.8/10833=66...(13) HE2 LYS 13 - QG2 VAL 103 far 0 64 0 - 5.2-6.0 HG3 GLN 72 - QG2 VAL 103 far 0 32 0 - 8.3-8.8 Violated in 2 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (2.46, 0.87, 20.65 ppm; 4.75 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.93: HE3 LYS 13 + QG1 VAL 103 OK 93 93 100 100 3.1-4.7 1.8/10832=89, 8806=70...(14) HB2 ASP 65 - QG1 VAL 6 far 12 78 15 - 4.5-10.2 HE3 LYS 13 - QG2 VAL 103 far 0 54 0 - 5.0-6.0 HB2 ASP 65 - QG2 VAL 6 far 0 68 0 - 5.4-10.4 Violated in 0 structures by 0.00 A. Peak 10834 from cnoeabs.peaks (2.92, 0.90, 21.00 ppm; 5.29 A): 2 out of 5 assignments used, quality = 0.80: HB2 PHE 104 + QG1 VAL 103 OK 58 58 100 100 4.3-4.9 3.0/10231=83...(12) HB3 PHE 104 + QG1 VAL 103 OK 53 56 95 100 5.0-5.4 3.0/10231=83...(12) HB2 PHE 104 - QG2 VAL 103 far 0 96 0 - 5.9-6.1 HB3 PHE 104 - QG2 VAL 103 far 0 95 0 - 6.9-7.1 HB3 HIS 111 - QG1 VAL 103 far 0 42 0 - 8.2-19.6 Violated in 0 structures by 0.00 A. Peak 10835 from cnoeabs.peaks (8.63, 5.25, 57.13 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.99: H PHE 104 + HA PHE 104 OK 99 99 100 100 2.9-2.9 3.0=100 H GLY 106 - HA PHE 104 far 0 82 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (0.94, 3.81, 64.55 ppm; 5.22 A increased from 4.91 A): 1 out of 6 assignments used, quality = 0.95: HB2 LEU 15 + HB3 SER 105 OK 95 95 100 100 4.0-5.2 3.0/10253=93...(6) HB2 LEU 15 - HB2 SER 105 far 14 95 15 - 5.2-6.8 QG1 VAL 14 - HB3 SER 105 far 0 99 0 - 5.6-6.9 QG1 VAL 14 - HB2 SER 105 far 0 99 0 - 6.5-8.0 QG1 VAL 76 - HB3 SER 105 far 0 100 0 - 8.4-9.5 QG1 VAL 76 - HB2 SER 105 far 0 100 0 - 8.9-10.6 Violated in 2 structures by 0.00 A. Peak 10837 from cnoeabs.peaks (3.94, 0.77, 13.56 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: HB THR 33 + QD1 ILE 11 OK 100 100 100 100 3.3-3.6 8213=100, ~9106=54...(8) HA LEU 70 - QD1 ILE 23 far 0 95 0 - 5.1-5.4 HA3 GLY 30 - QD1 ILE 11 far 0 88 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 10839 from cnoeabs.peaks (0.89, 1.18, 43.12 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.93: QG1 VAL 69 + HB2 LEU 12 OK 93 100 100 93 3.3-3.7 11219=79, 2.1/10842=39...(7) QD1 LEU 51 - HB2 LEU 12 far 0 68 0 - 5.3-5.9 QG2 VAL 103 - HB2 LEU 12 far 0 100 0 - 5.5-6.1 QG1 VAL 103 - HB2 LEU 12 far 0 91 0 - 7.5-7.9 QG2 ILE 67 - HB2 LEU 12 far 0 99 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 10840 from cnoeabs.peaks (0.90, 1.86, 43.12 ppm; 3.41 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 69 - HB3 LEU 12 far 0 99 0 - 4.5-4.9 QG2 VAL 103 - HB3 LEU 12 far 0 100 0 - 4.5-5.1 QG1 VAL 103 - HB3 LEU 12 far 0 79 0 - 6.6-6.9 Violated in 20 structures by 0.76 A. Peak 10841 from cnoeabs.peaks (0.78, 1.86, 43.12 ppm; 4.37 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 109 - HB2 LEU 17 far 0 74 0 - 5.5-18.6 QG2 VAL 69 - HB3 LEU 12 far 0 100 0 - 6.1-6.4 QG2 ILE 23 - HB3 LEU 12 far 0 82 0 - 6.3-6.6 QD1 ILE 23 - HB3 LEU 12 far 0 90 0 - 6.7-7.1 QD1 ILE 11 - HB3 LEU 12 far 0 99 0 - 6.8-6.9 QD2 LEU 36 - HB3 LEU 12 far 0 97 0 - 8.2-8.7 QG2 ILE 23 - HB2 LEU 17 far 0 67 0 - 9.4-9.9 Violated in 20 structures by 0.74 A. Peak 10842 from cnoeabs.peaks (0.78, 1.18, 43.12 ppm; 5.02 A increased from 4.23 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 69 + HB2 LEU 12 OK 100 100 100 100 4.8-5.0 2.1/10839=97...(6) QD1 ILE 23 - HB2 LEU 12 far 0 79 0 - 6.0-6.5 QG2 ILE 23 - HB2 LEU 12 far 0 92 0 - 6.3-6.7 QD2 LEU 36 - HB2 LEU 12 far 0 100 0 - 6.9-7.5 QD1 ILE 11 - HB2 LEU 12 far 0 95 0 - 7.0-7.1 HB3 LEU 55 - HB2 LEU 12 far 0 97 0 - 10.0-10.9 Violated in 3 structures by 0.00 A. Peak 10843 from cnoeabs.peaks (1.97, 1.86, 43.12 ppm; 4.81 A increased from 4.52 A): 1 out of 6 assignments used, quality = 0.95: HB2 GLN 72 + HB3 LEU 12 OK 95 95 100 100 4.3-4.5 8075/3.1=86, 3.0/8774=69...(17) HB VAL 69 - HB3 LEU 12 far 10 100 10 - 4.8-5.3 HB3 GLN 19 - HB2 LEU 17 far 0 88 0 - 5.4-7.2 HB3 GLU 101 - HB3 LEU 12 far 0 81 0 - 5.7-6.0 HB3 LEU 70 - HB3 LEU 12 far 0 84 0 - 9.4-9.9 HG2 PRO 100 - HB3 LEU 12 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (1.97, 1.18, 43.12 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 69 + HB2 LEU 12 OK 100 100 100 100 3.2-3.6 2.1/10839=100...(6) HB2 GLN 72 + HB2 LEU 12 OK 92 92 100 100 4.9-5.3 10843/1.8=99...(16) HB3 GLU 101 - HB2 LEU 12 far 0 85 0 - 6.7-7.3 HB3 LEU 70 - HB2 LEU 12 far 0 88 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 10845 from cnoeabs.peaks (8.91, 0.85, 23.88 ppm; 3.55 A increased from 2.99 A): 1 out of 10 assignments used, quality = 0.99: H ALA 24 + QD1 LEU 12 OK 99 99 100 100 3.4-3.4 8938=98, 10846/2.1=36...(8) H ALA 24 - QG2 VAL 25 far 0 97 0 - 3.8-4.0 H ALA 24 - QD1 LEU 51 far 0 91 0 - 5.3-5.7 H ASN 71 - QD1 LEU 12 far 0 77 0 - 5.8-6.0 H ASN 71 - QG2 VAL 25 far 0 74 0 - 7.1-7.4 H LEU 15 - QD1 LEU 12 far 0 95 0 - 7.1-7.5 H ASN 71 - QD1 LEU 51 far 0 67 0 - 7.3-7.6 H LEU 15 - QG2 VAL 25 far 0 92 0 - 8.2-8.7 H LEU 15 - QD1 LEU 51 far 0 86 0 - 9.5-10.1 H TRP 80 - QD1 LEU 12 far 0 81 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10846 from cnoeabs.peaks (8.92, 0.63, 25.54 ppm; 4.94 A): 1 out of 4 assignments used, quality = 1.00: H ALA 24 + QD2 LEU 12 OK 100 100 100 100 4.6-4.8 8938/2.1=98...(5) H ASN 71 - QD2 LEU 12 far 0 88 0 - 6.0-6.3 H LEU 15 - QD2 LEU 12 far 0 87 0 - 6.8-7.0 H TRP 80 - QD2 LEU 12 far 0 68 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10848 from cnoeabs.peaks (8.55, 5.36, 59.20 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: H VAL 14 + HA VAL 14 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 10850 from cnoeabs.peaks (0.80, 5.36, 59.20 ppm; 5.79 A): 1 out of 5 assignments used, quality = 1.00: QG2 ILE 23 + HA VAL 14 OK 100 100 100 100 3.1-3.5 10770=100, 626/10317=80...(12) HG LEU 15 - HA VAL 14 far 0 59 0 - 6.0-6.3 QG2 VAL 102 - HA VAL 14 far 0 63 0 - 6.4-6.7 QD1 LEU 17 - HA VAL 14 far 0 70 0 - 7.0-7.8 QD1 LEU 109 - HA VAL 14 far 0 59 0 - 8.2-17.0 Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (0.27, 5.36, 59.20 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.84: QG2 VAL 76 + HA VAL 14 OK 84 84 100 100 5.4-6.0 9955/3.2=84, ~10930=78...(9) Violated in 1 structures by 0.00 A. Peak 10852 from cnoeabs.peaks (1.77, 0.50, 23.02 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: HB ILE 23 + QG2 VAL 14 OK 100 100 100 100 3.2-3.7 2.1/8812=100...(10) Violated in 0 structures by 0.00 A. Peak 10853 from cnoeabs.peaks (0.24, 0.95, 22.15 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.96: QG1 VAL 102 + QG1 VAL 14 OK 96 96 100 100 3.4-3.8 8095/2.1=98, 8528/2.1=71...(7) QG1 VAL 102 - QG1 VAL 25 far 0 45 0 - 6.4-7.2 QG1 VAL 102 - QG2 THR 74 far 0 48 0 - 8.4-8.8 HG2 LYS 98 - QG1 VAL 14 far 0 99 0 - 8.5-10.9 HG2 LYS 98 - QG2 THR 74 far 0 52 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (0.29, 0.50, 23.02 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + QG2 VAL 14 OK 100 100 100 100 2.1-2.8 9955=88, 8505/8527=52...(13) QG1 VAL 21 - QG2 VAL 14 far 0 93 0 - 5.0-5.5 HG2 LYS 98 - QG2 VAL 14 far 0 61 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (6.92, 2.36, 42.84 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: H LEU 17 + HB3 LEU 17 OK 100 100 100 100 2.2-2.5 4.0=100 QD PHE 41 + HB3 LEU 17 OK 93 93 100 100 4.9-5.9 474/3.1=99, ~11146=71...(8) HD22 ASN 108 - HB3 LEU 17 far 0 68 0 - 6.3-19.3 HE22 GLN 19 - HB3 LEU 17 far 0 96 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 10856 from cnoeabs.peaks (8.37, 1.86, 42.84 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.95: H VAL 103 + HB3 LEU 12 OK 79 88 100 90 3.8-4.2 2876/11265=62, 7288=40...(5) H ASP 18 + HB2 LEU 17 OK 75 75 100 99 1.9-2.1 4.6=90, 2894/3.1=73...(7) H ALA 73 - HB3 LEU 12 far 0 85 0 - 5.5-5.9 H GLU 110 - HB2 LEU 17 far 0 97 0 - 8.8-20.9 H ILE 77 - HB3 LEU 12 far 0 73 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 10859 from cnoeabs.peaks (8.66, -0.02, 33.22 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: H VAL 21 + HB VAL 21 OK 94 94 100 100 3.0-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (11.11, 0.31, 20.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 42 + QG1 VAL 21 OK 95 98 100 97 1.9-2.0 10861/2.1=65...(8) Violated in 0 structures by 0.00 A. Peak 10861 from cnoeabs.peaks (11.11, 0.70, 22.15 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.95: HE1 TRP 42 + QG2 VAL 21 OK 95 100 100 95 4.2-4.4 10860/2.1=82, ~10714=43...(4) Violated in 0 structures by 0.00 A. Peak 10862 from cnoeabs.peaks (6.91, 0.31, 20.01 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.63: HH2 TRP 80 + QG1 VAL 21 OK 63 68 100 94 4.3-4.6 4.3/8875=52...(7) H LEU 17 - QG1 VAL 21 far 5 99 5 - 4.7-5.2 QD PHE 41 - QG1 VAL 21 far 0 99 0 - 5.2-6.2 HZ PHE 99 - QG1 VAL 21 far 0 91 0 - 8.0-8.7 HE22 GLN 19 - QG1 VAL 21 far 0 85 0 - 8.8-11.2 Violated in 1 structures by 0.00 A. Peak 10863 from cnoeabs.peaks (6.80, 0.31, 20.01 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.98: HZ2 TRP 80 + QG1 VAL 21 OK 93 99 95 99 3.9-4.4 2.5/10862=59...(13) HD1 TRP 42 + QG1 VAL 21 OK 77 79 100 98 2.0-2.2 2.6/10860=62...(9) HZ PHE 41 - QG1 VAL 21 far 0 71 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 10864 from cnoeabs.peaks (8.44, 0.70, 22.15 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.80: H ALA 22 + QG2 VAL 21 OK 80 90 100 90 2.2-2.8 4.3=62, 576/3.2=44...(6) H ASN 78 - QG2 VAL 21 far 0 94 0 - 6.7-7.2 H ASP 18 - QG2 VAL 21 far 0 70 0 - 7.0-7.7 H TRP 48 - QG2 VAL 21 far 0 91 0 - 8.0-8.4 H ASP 82 - QG2 VAL 21 far 0 84 0 - 8.2-8.7 H THR 74 - QG2 VAL 21 far 0 59 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (6.91, 0.70, 22.15 ppm; 5.49 A): 1 out of 5 assignments used, quality = 0.98: H LEU 17 + QG2 VAL 21 OK 98 99 100 100 3.5-4.0 3.6/10988=78...(5) QD PHE 41 - QG2 VAL 21 far 5 99 5 - 5.6-6.7 HH2 TRP 80 - QG2 VAL 21 far 0 68 0 - 6.7-7.2 HZ PHE 99 - QG2 VAL 21 far 0 91 0 - 7.7-8.5 HE22 GLN 19 - QG2 VAL 21 far 0 85 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 10866 from cnoeabs.peaks (1.30, 0.20, 23.38 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 13 + QB ALA 24 OK 99 99 100 100 2.0-2.2 8795=98, 1.8/8797=94...(14) HG12 ILE 28 - QB ALA 24 far 0 82 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 10867 from cnoeabs.peaks (1.60, 0.20, 23.38 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 13 + QB ALA 24 OK 100 100 100 100 2.9-3.5 8797=100, 3.0/8540=98...(14) HB ILE 11 - QB ALA 24 far 0 73 0 - 6.3-6.5 HG LEU 36 - QB ALA 24 far 0 71 0 - 7.5-7.8 HB2 GLN 50 - QB ALA 24 far 0 84 0 - 7.9-8.4 HG13 ILE 77 - QB ALA 24 far 0 84 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 10868 from cnoeabs.peaks (1.10, 1.97, 31.64 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.99: QG2 THR 8 + HB2 GLN 27 OK 91 91 100 100 2.3-2.5 8031=90, 8032/711=58...(10) QG2 THR 8 + HB3 GLN 27 OK 90 90 100 99 3.7-3.9 8031/1.8=77, 8032/3.0=56...(8) HG LEU 51 - HB VAL 69 far 0 79 0 - 4.8-5.3 HB2 LEU 51 - HB VAL 69 far 0 80 0 - 6.8-7.2 QG2 THR 8 - HB2 LYS 31 far 0 76 0 - 7.5-8.9 HG3 ARG 66 - HB VAL 69 far 0 59 0 - 8.2-8.5 HD3 LYS 98 - HB3 PRO 100 far 0 57 0 - 8.7-9.3 QG2 THR 5 - HB2 GLN 27 far 0 79 0 - 9.7-13.4 QG2 THR 8 - HB VAL 69 far 0 67 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10869 from cnoeabs.peaks (1.06, 4.24, 60.60 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 8 + HA VAL 29 OK 93 93 100 100 2.5-2.8 8030/804=84, 9061/810=81...(5) HG12 ILE 11 - HA VAL 102 far 0 67 0 - 7.5-7.9 HG12 ILE 11 - HA VAL 29 far 0 95 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 10871 from cnoeabs.peaks (1.62, 1.15, 24.55 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: HD2 LYS 58 + QD1 LEU 36 OK 100 100 100 100 2.0-2.2 1.8/10873=55...(21) HB2 LEU 55 - QD1 LEU 36 far 0 92 0 - 6.9-7.2 HB2 ARG 66 - QD1 LEU 36 far 0 68 0 - 7.9-8.4 HB ILE 28 - QD1 LEU 36 far 0 100 0 - 7.9-8.1 HB ILE 11 - QD1 LEU 36 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 10872 from cnoeabs.peaks (1.63, 0.79, 25.52 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.98: HD2 LYS 58 + QD2 LEU 36 OK 98 99 100 100 2.9-3.2 10871/2.1=81...(22) HB2 LEU 55 - QD2 LEU 36 far 0 81 0 - 5.4-5.6 HB ILE 11 - QD2 LEU 36 far 0 100 0 - 6.6-6.8 HB ILE 28 - QD2 LEU 36 far 0 98 0 - 7.3-7.4 HB2 GLN 50 - QD2 LEU 36 far 0 100 0 - 9.4-10.0 HB3 LYS 13 - QD2 LEU 36 far 0 73 0 - 9.7-10.2 HB2 LEU 70 - QD2 LEU 36 far 0 84 0 - 9.8-10.0 HG13 ILE 67 - QD2 LEU 36 far 0 70 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 10873 from cnoeabs.peaks (1.35, 1.15, 24.55 ppm; 3.62 A increased from 3.05 A): 1 out of 1 assignment used, quality = 0.99: HD3 LYS 58 + QD1 LEU 36 OK 99 99 100 100 3.4-3.6 10441=95, 1.8/10871=85...(21) Violated in 3 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (1.35, 0.79, 25.52 ppm; 3.85 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: HD3 LYS 58 + QD2 LEU 36 OK 100 100 100 100 3.5-3.9 1.8/10872=78...(22) QB ALA 64 - QD2 LEU 36 far 0 92 0 - 9.2-9.4 Violated in 1 structures by 0.00 A. Peak 10876 from cnoeabs.peaks (0.20, 6.60, 133.14 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + QD TYR 39 OK 99 99 100 100 2.3-3.5 8147=100, 8972/2.2=93...(10) QG1 VAL 102 - QD TYR 39 far 0 85 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10878 from cnoeabs.peaks (9.07, 7.13, 132.58 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.99: H PHE 40 + QD PHE 40 OK 99 99 100 100 3.6-3.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 10879 from cnoeabs.peaks (9.29, 7.13, 132.58 ppm; 5.89 A): 1 out of 3 assignments used, quality = 0.94: H PHE 41 + QD PHE 40 OK 94 94 100 100 3.8-4.2 4.6=100 H TRP 42 - QD PHE 40 far 0 98 0 - 7.4-7.5 H LEU 36 - QD PHE 40 far 0 96 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (8.27, 7.07, 130.15 ppm; 5.51 A): 1 out of 2 assignments used, quality = 1.00: H SER 38 + QE PHE 40 OK 100 100 100 100 3.4-3.9 4.0/10400=80...(7) H ALA 93 - QE PHE 99 far 0 81 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 10882 from cnoeabs.peaks (8.81, 2.66, 41.01 ppm; 5.30 A): 3 out of 5 assignments used, quality = 1.00: H ILE 23 + HB2 PHE 40 OK 99 99 100 100 3.2-3.3 8562/6486=81...(6) H GLU 63 + HB3 ASP 65 OK 81 81 100 100 4.4-4.6 6820/8390=87...(6) H ALA 64 + HB3 ASP 65 OK 54 54 100 100 4.6-4.9 4.6/6847=78, 2.9/9691=76...(7) H ILE 90 - HB2 ASP 82 far 0 69 0 - 8.1-10.1 H LYS 13 - HB2 PHE 40 far 0 57 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 10883 from cnoeabs.peaks (1.01, 7.13, 132.58 ppm; 5.98 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 37 + QD PHE 40 OK 97 97 100 100 5.2-5.6 ~10395=81, 2.1/10881=81...(9) HB3 GLN 50 + QD PHE 40 OK 90 90 100 100 3.4-3.6 1.8/10752=95...(15) QG1 VAL 25 - QD PHE 40 far 0 68 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 10884 from cnoeabs.peaks (0.76, 7.13, 132.58 ppm; 5.96 A): 1 out of 5 assignments used, quality = 0.99: QD1 ILE 23 + QD PHE 40 OK 99 99 100 100 2.7-3.1 2.1/8902=99, 2.1/8903=98...(18) HG2 LYS 52 - QD PHE 40 far 0 66 0 - 7.5-9.0 QG2 VAL 69 - QD PHE 40 far 0 90 0 - 8.1-8.4 QD2 LEU 36 - QD PHE 40 far 0 72 0 - 8.3-8.6 QD2 LEU 109 - QD PHE 40 far 0 99 0 - 8.7-21.7 Violated in 0 structures by 0.00 A. Peak 10886 from cnoeabs.peaks (1.24, 2.66, 41.01 ppm; 5.65 A): 2 out of 8 assignments used, quality = 1.00: HG13 ILE 23 + HB2 PHE 40 OK 99 99 100 100 2.5-3.1 1.8/8915=96, 8916=96...(15) HB2 LEU 83 + HB2 ASP 82 OK 74 88 85 100 5.5-6.9 3.1/10577=80...(6) HB ILE 61 - HB3 ASP 65 far 0 52 0 - 5.8-6.2 HG2 LYS 84 - HB2 ASP 82 far 0 60 0 - 6.4-9.4 HG12 ILE 67 - HB3 ASP 65 far 0 85 0 - 7.6-7.7 HD2 LYS 84 - HB2 ASP 82 far 0 51 0 - 8.5-10.6 HB3 LEU 15 - HB2 PHE 40 far 0 98 0 - 8.6-9.6 HG12 ILE 28 - HB3 ASP 65 far 0 57 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10887 from cnoeabs.peaks (1.71, 2.66, 41.01 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: HG12 ILE 23 + HB2 PHE 40 OK 100 100 100 100 2.7-3.2 8914/1.8=98, 2.1/8917=98...(14) HB3 ARG 66 + HB3 ASP 65 OK 88 89 100 100 4.0-4.3 6860/6857=97...(3) HB3 LYS 88 + HB2 ASP 82 OK 47 70 80 83 5.3-7.6 10073/10577=71...(3) HG LEU 55 - HB3 ASP 65 far 0 62 0 - 8.2-8.8 HB VAL 25 - HB2 PHE 40 far 0 100 0 - 8.6-8.9 HG LEU 55 - HB2 PHE 40 far 0 77 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 10888 from cnoeabs.peaks (0.85, 2.66, 41.01 ppm; 6.00 A increased from 5.67 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 51 + HB2 PHE 40 OK 100 100 100 100 6.0-6.0 9220/2.5=99, 8157/4.4=91...(11) QG2 VAL 6 - HB3 ASP 65 far 4 83 5 - 5.4-11.2 QG1 VAL 6 - HB3 ASP 65 lone 1 86 30 4 4.6-10.3 8723/5510=1 QG2 VAL 25 - HB2 PHE 40 far 0 100 0 - 6.4-6.7 QD1 LEU 12 - HB2 PHE 40 far 0 100 0 - 6.6-7.1 HB2 LYS 84 - HB2 ASP 82 far 0 82 0 - 6.8-8.5 HD2 LYS 98 - HB2 ASP 82 far 0 81 0 - 8.0-10.7 QD1 LEU 17 - HB2 PHE 40 far 0 96 0 - 8.1-8.9 QD1 LEU 51 - HB3 ASP 65 far 0 88 0 - 8.6-9.0 QG2 VAL 25 - HB3 ASP 65 far 0 88 0 - 8.7-9.1 QD1 LEU 12 - HB3 ASP 65 far 0 88 0 - 9.7-10.3 Violated in 20 structures by 0.01 A. Peak 10889 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HB THR 37 + HZ PHE 40 OK 100 100 100 100 2.6-3.6 10395/2.2=97, ~10400=84...(13) Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (4.24, 7.07, 130.15 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: HA SER 38 + QE PHE 40 OK 100 100 100 100 5.1-5.8 3.0/10881=80...(8) HA ALA 47 + QE PHE 40 OK 98 98 100 100 5.0-5.2 9288/2.2=90, ~9289=83...(10) HA ALA 24 + QE PHE 40 OK 96 97 100 100 4.3-4.9 8966/2.2=95...(6) HB THR 74 - QE PHE 99 far 0 77 0 - 7.1-7.6 HA VAL 102 - QE PHE 99 far 0 81 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 10891 from cnoeabs.peaks (2.35, 7.09, 128.43 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 54 + HZ PHE 40 OK 100 100 100 100 2.2-2.7 1.8/8337=98, 9946/2.2=78...(17) Violated in 0 structures by 0.00 A. Peak 10892 from cnoeabs.peaks (2.25, 7.09, 128.43 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 54 + HZ PHE 40 OK 100 100 100 100 2.8-3.4 1.8/10764=99, 8337=98...(15) Violated in 0 structures by 0.00 A. Peak 10893 from cnoeabs.peaks (0.98, 7.09, 128.43 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 37 + HZ PHE 40 OK 97 97 100 100 3.6-4.3 10400/2.2=100...(13) QG1 VAL 25 - HZ PHE 40 far 0 99 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 10894 from cnoeabs.peaks (2.37, 1.57, 26.05 ppm; 6.00 A increased from 5.67 A): 2 out of 6 assignments used, quality = 0.95: HB2 PHE 41 + HG3 ARG 44 OK 84 99 85 100 3.3-6.4 ~10902=76, 10896/2.9=76...(8) HB2 PHE 41 + HG2 ARG 44 OK 69 98 70 100 3.0-6.5 ~10902=76, 10896/2.9=76...(8) HB3 LEU 17 - HG2 ARG 44 far 0 99 0 - 8.2-11.4 HG3 GLN 19 - HG3 ARG 44 far 0 91 0 - 8.2-12.3 HB3 LEU 17 - HG3 ARG 44 far 0 99 0 - 8.4-11.3 HG3 GLN 19 - HG2 ARG 44 far 0 91 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 10895 from cnoeabs.peaks (2.20, 1.57, 26.05 ppm; 5.31 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASN 20 - HG3 ARG 44 poor 14 99 25 56 3.9-7.7 10897/2.9=41, 8112/8290=24 HB2 ASN 20 - HG2 ARG 44 poor 14 98 25 56 4.7-8.0 10897/2.9=41, 8112/8290=24 Violated in 11 structures by 0.38 A. Peak 10896 from cnoeabs.peaks (2.39, 1.62, 30.40 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 41 + HB2 ARG 44 OK 100 100 100 100 3.0-4.0 1.8/10899=95, ~10902=78...(10) HG2 GLN 50 - HB2 ARG 44 far 0 100 0 - 9.0-9.9 HB3 LEU 17 - HB2 ARG 44 far 0 85 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 10897 from cnoeabs.peaks (2.22, 1.62, 30.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.42: HB2 ASN 20 + HB2 ARG 44 OK 42 97 55 79 5.0-6.3 11055/10899=56...(4) HB2 GLN 19 - HB2 ARG 44 far 0 61 0 - 9.1-10.5 Violated in 11 structures by 0.08 A. Peak 10899 from cnoeabs.peaks (3.02, 1.62, 30.40 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 41 + HB2 ARG 44 OK 100 100 100 100 2.6-3.2 10902/1.8=84...(10) Violated in 0 structures by 0.00 A. Peak 10902 from cnoeabs.peaks (3.02, 1.89, 30.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.93: HB3 PHE 41 + HB3 ARG 44 OK 93 100 100 93 3.5-4.4 10899/1.8=72...(5) Violated in 2 structures by 0.00 A. Peak 10903 from cnoeabs.peaks (3.02, 1.57, 26.05 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 41 - HG2 ARG 44 far 15 100 15 - 3.4-5.5 HB3 PHE 41 - HG3 ARG 44 far 10 100 10 - 3.1-5.6 Violated in 15 structures by 0.30 A. Peak 10904 from cnoeabs.peaks (0.51, 1.43, 20.20 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 77 + QB ALA 47 OK 99 100 100 99 3.5-3.9 2.1/8304=95...(5) QD2 LEU 51 + QB ALA 47 OK 73 81 95 95 4.4-4.9 8144/8303=58...(7) QG2 VAL 14 - QB ALA 47 far 0 100 0 - 5.7-6.2 HB2 LYS 52 - QB ALA 47 far 0 73 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 10905 from cnoeabs.peaks (0.86, 1.43, 20.20 ppm; 6.00 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 51 + QB ALA 47 OK 99 100 100 99 5.5-5.7 9220/9289=85...(5) QD1 LEU 12 - QB ALA 47 lone 8 98 100 8 5.3-5.7 1480/10904=6 QG2 VAL 25 - QB ALA 47 lone 6 99 55 11 6.0-6.2 1480/10904=9 QD1 LEU 17 - QB ALA 47 far 0 90 0 - 7.0-7.7 QG2 VAL 102 - QB ALA 47 far 0 93 0 - 8.3-8.7 QD2 LEU 17 - QB ALA 47 far 0 96 0 - 9.2-9.9 QG1 VAL 69 - QB ALA 47 far 0 70 0 - 9.2-9.5 QD1 LEU 109 - QB ALA 47 far 0 95 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (1.24, 3.46, 57.68 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: HD2 LYS 52 + HA GLN 49 OK 100 100 100 100 2.0-3.6 9422=92, 2.9/9421=81...(13) HG13 ILE 23 - HA LEU 51 far 0 70 0 - 6.7-7.4 HD2 LYS 52 - HA LEU 51 far 0 71 0 - 7.5-8.1 HG13 ILE 23 - HA GLN 49 far 0 99 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 10907 from cnoeabs.peaks (1.15, 3.46, 57.68 ppm; 5.06 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 52 + HA GLN 49 OK 99 99 100 100 2.8-3.5 1.8/9422=79, 2.9/9421=79...(13) HG LEU 51 + HA LEU 51 OK 36 36 100 100 3.2-3.4 4.3=100 HG LEU 51 - HA GLN 49 far 0 59 0 - 6.7-7.0 HD3 LYS 52 - HA LEU 51 far 0 70 0 - 7.1-7.9 QD1 LEU 36 - HA LEU 51 far 0 72 0 - 8.1-8.5 HB2 LEU 12 - HA LEU 51 far 0 47 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (2.66, 0.86, 23.70 ppm; 6.00 A): 3 out of 12 assignments used, quality = 1.00: HB2 PHE 40 + QD1 LEU 51 OK 100 100 100 100 6.0-6.0 2.5/9220=99, 10888=99...(11) HB3 PHE 10 + QG2 VAL 25 OK 83 83 100 100 4.8-5.0 8044/2.1=100, ~8968=88...(6) HG3 GLN 72 + QD1 LEU 12 OK 69 69 100 100 3.8-4.0 ~8076=96, ~9880=90...(16) HB3 PHE 10 - QD1 LEU 12 lone 1 94 60 2 5.8-6.3 HG3 GLN 72 - QG2 VAL 25 lone 1 58 90 2 5.7-6.1 HB3 PHE 10 - QD1 LEU 51 lone 1 100 35 2 6.0-6.3 HB2 PHE 40 - QG2 VAL 25 far 0 83 0 - 6.4-6.7 HB2 PHE 40 - QD1 LEU 12 far 0 94 0 - 6.6-7.1 HG3 GLN 72 - QD1 LEU 51 far 0 79 0 - 6.9-7.3 HB3 ASP 65 - QD1 LEU 51 far 0 99 0 - 8.6-9.0 HB3 ASP 65 - QG2 VAL 25 far 0 80 0 - 8.7-9.1 HB3 ASP 65 - QD1 LEU 12 far 0 91 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10909 from cnoeabs.peaks (3.38, 0.86, 23.70 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: HB3 TRP 48 - QD1 LEU 12 far 0 93 0 - 6.6-8.2 HB3 PHE 40 - QD1 LEU 51 far 0 99 0 - 6.9-7.0 HB3 TRP 48 - QD1 LEU 51 far 0 100 0 - 7.1-7.6 HA ILE 77 - QD1 LEU 12 far 0 91 0 - 7.6-8.0 HB3 PHE 40 - QG2 VAL 25 far 0 80 0 - 7.7-7.9 HB3 TRP 48 - QG2 VAL 25 far 0 82 0 - 7.8-8.8 HB3 PHE 40 - QD1 LEU 12 far 0 92 0 - 8.0-8.4 HA ILE 77 - QG2 VAL 25 far 0 80 0 - 9.8-10.2 Violated in 20 structures by 0.76 A. Peak 10910 from cnoeabs.peaks (3.40, 0.48, 25.53 ppm; 6.00 A increased from 5.06 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 48 + QD2 LEU 51 OK 100 100 100 100 5.1-6.0 3.0/9405=97...(6) HB3 PHE 40 - QD2 LEU 51 far 0 100 0 - 6.9-7.2 HA ILE 77 - QD2 LEU 51 far 0 100 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 10911 from cnoeabs.peaks (0.97, 0.48, 25.53 ppm; 4.11 A increased from 3.46 A): 1 out of 7 assignments used, quality = 0.73: QG1 VAL 25 + QD2 LEU 51 OK 73 100 95 77 3.7-4.2 8948=41, 2.1/1480=26...(6) QG2 THR 37 - QD2 LEU 51 far 0 79 0 - 4.5-4.8 HG3 LYS 52 - QD2 LEU 51 far 0 81 0 - 5.2-7.1 QG2 THR 74 - QD2 LEU 51 far 0 100 0 - 6.5-7.0 QG1 VAL 76 - QD2 LEU 51 far 0 82 0 - 6.7-7.1 QG1 VAL 14 - QD2 LEU 51 far 0 92 0 - 7.0-7.4 HB2 LEU 15 - QD2 LEU 51 far 0 99 0 - 9.9-10.4 Violated in 2 structures by 0.01 A. Peak 10912 from cnoeabs.peaks (2.87, 3.71, 57.04 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 58 + HA LEU 55 OK 100 100 100 100 3.6-4.7 3.0/9565=94...(14) HD3 ARG 66 + HA LEU 55 OK 32 65 50 99 5.3-7.2 9526/9527=49...(15) Violated in 0 structures by 0.00 A. Peak 10913 from cnoeabs.peaks (0.10, 1.74, 25.56 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.65: QB ALA 22 + HG12 ILE 23 OK 65 66 100 100 4.8-5.3 3.7/6286=71, ~8910=63...(8) QD1 ILE 61 - HG LEU 55 far 0 100 0 - 5.9-6.3 QD1 LEU 15 - HG12 ILE 23 far 0 75 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.00, 7.19, 127.30 ppm; 6.00 A increased from 5.78 A): 1 out of 2 assignments used, quality = 0.61: HG12 ILE 61 + HD1 TRP 60 OK 61 61 100 100 6.0-6.0 2.1/9603=95, ~9601=82...(7) HG13 ILE 61 - HD1 TRP 60 far 0 69 0 - 6.6-6.6 Violated in 20 structures by 0.03 A. Peak 10915 from cnoeabs.peaks (2.93, 7.30, 120.80 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.84: HB2 TRP 60 + HE3 TRP 60 OK 70 70 100 100 4.0-4.0 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 48 48 100 100 4.0-5.2 9440/2.5=95, 3.0/9428=82...(16) Violated in 0 structures by 0.00 A. Peak 10916 from cnoeabs.peaks (2.26, 7.30, 120.80 ppm; 5.64 A): 2 out of 2 assignments used, quality = 0.63: HB3 GLN 49 + HE3 TRP 48 OK 51 51 100 100 3.5-3.8 9367/9352=79, 9359=71...(5) HG2 GLN 49 + HE3 TRP 48 OK 24 25 100 98 5.6-5.7 4.9/9352=67, 4.0/8316=61...(4) Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (0.07, 7.30, 120.80 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.92: QD1 ILE 61 + HE3 TRP 60 OK 81 81 100 100 3.4-3.5 6804/6795=66...(9) HG13 ILE 61 + HE3 TRP 60 OK 58 61 100 95 5.6-5.7 4.6/6795=66...(4) HG12 ILE 61 - HE3 TRP 60 far 0 70 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 10919 from cnoeabs.peaks (0.79, 1.71, 29.68 ppm; 5.69 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 67 + HB3 ARG 66 OK 99 99 100 100 5.0-5.3 11166/2.9=99...(13) QG2 VAL 69 + HB3 ARG 66 OK 98 98 100 100 4.1-4.2 8455/3.0=95...(8) HB3 LEU 55 + HB3 ARG 66 OK 88 88 100 100 2.9-3.3 9616/8370=83, ~9495=59...(25) QD2 LEU 36 - HB3 ARG 66 far 0 100 0 - 6.1-6.4 HG2 LYS 52 - HB3 ARG 66 far 0 100 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 10920 from cnoeabs.peaks (0.78, 1.59, 29.68 ppm; 5.13 A): 7 out of 13 assignments used, quality = 1.00: QG2 VAL 69 + HB2 ARG 66 OK 100 100 100 100 3.5-3.7 8455/3.0=91...(9) HB3 LEU 55 + HB2 ARG 66 OK 98 98 100 100 2.7-3.0 9616/8371=78, ~9495=48...(26) QD1 ILE 67 + HB2 ARG 66 OK 93 93 100 100 4.7-4.8 11165/2.9=94...(13) QG2 ILE 23 + HG13 ILE 77 OK 65 65 100 100 2.7-2.9 ~8546=67, ~10074=58...(13) QD2 LEU 36 + HB3 LYS 58 OK 63 63 100 100 4.8-5.0 8374/8377=87...(12) HB3 LEU 55 + HB3 LYS 58 OK 59 60 100 99 4.3-4.6 3.0/2032=83...(9) QD1 ILE 23 + HG13 ILE 77 OK 56 56 100 100 3.4-3.9 8546/2.1=81, ~10074=73...(11) HG2 LYS 52 - HB2 ARG 66 far 0 99 0 - 6.0-7.9 QD2 LEU 36 - HB2 ARG 66 far 0 99 0 - 6.1-6.5 QG2 VAL 69 - HB3 LYS 58 far 0 64 0 - 7.6-7.9 QD1 ILE 23 - HB2 ARG 66 far 0 81 0 - 9.0-9.5 QG2 VAL 69 - HG13 ILE 77 far 0 78 0 - 9.2-9.5 HG2 LYS 52 - HG13 ILE 77 far 0 75 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 10921 from cnoeabs.peaks (0.85, 3.86, 65.82 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.61: QG1 VAL 69 + HA VAL 69 OK 61 61 100 100 2.2-2.4 3.2=100 QD1 LEU 12 - HA VAL 69 far 0 99 0 - 3.6-4.1 QG2 VAL 25 - HA VAL 69 far 0 100 0 - 4.7-5.2 QG2 VAL 102 - HA VAL 69 far 0 96 0 - 5.6-5.9 QD1 LEU 51 - HA VAL 69 far 0 100 0 - 6.0-6.3 QG2 ILE 11 - HA VAL 69 far 0 100 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 10922 from cnoeabs.peaks (2.37, 4.18, 58.89 ppm; 4.30 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 75 + HA GLN 72 OK 100 100 100 100 4.2-4.3 9942=98, 1.8/10923=97...(6) HB2 GLU 101 - HA GLN 72 far 0 96 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 10923 from cnoeabs.peaks (2.60, 4.18, 58.89 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.90: HG3 GLU 75 + HA GLN 72 OK 90 99 100 91 2.4-2.7 9943=59, 1.8/10922=42...(6) HG3 GLN 72 - HA GLN 72 far 0 70 0 - 3.6-3.7 Violated in 0 structures by 0.00 A. Peak 10926 from cnoeabs.peaks (6.90, 2.27, 29.55 ppm; 4.52 A): 3 out of 7 assignments used, quality = 0.93: HZ PHE 99 + HB2 GLU 75 OK 69 69 100 99 3.3-4.2 ~9945=39, 2.2/10851=35...(17) HZ PHE 99 + HB3 GLU 75 OK 68 70 100 98 2.7-3.8 ~9945=39, 2.2/10851=35...(16) HE22 GLN 19 + HB2 GLN 19 OK 31 42 75 100 3.3-5.3 4.5=100 HH2 TRP 80 - HB2 GLN 19 far 0 65 0 - 5.7-6.6 QD PHE 41 - HB2 GLN 19 far 0 79 0 - 5.9-8.6 H LEU 17 - HB2 GLN 19 far 0 62 0 - 7.2-8.0 HZ PHE 99 - HB3 GLN 72 far 0 55 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (0.80, 0.29, 21.33 ppm; 3.01 A): 2 out of 13 assignments used, quality = 0.77: QD2 LEU 36 + QD2 LEU 55 OK 60 62 100 97 1.9-2.2 8248=79, 8237/11255=35...(12) HB3 LEU 55 + QD2 LEU 55 OK 44 45 100 97 2.3-2.4 3.1=88, 3.0/1659=30...(11) QG2 VAL 69 - QD2 LEU 55 far 0 55 0 - 3.3-3.7 QG2 ILE 23 - QG2 VAL 76 far 0 100 0 - 4.1-4.6 HG2 LYS 52 - QD2 LEU 55 far 0 63 0 - 7.1-7.7 QD1 ILE 67 - QD2 LEU 55 far 0 62 0 - 7.4-7.7 QG2 VAL 69 - QG2 VAL 76 far 0 95 0 - 7.8-8.1 QD1 ILE 11 - QD2 LEU 55 far 0 41 0 - 8.2-8.5 QG2 ILE 23 - QD2 LEU 55 far 0 62 0 - 8.6-9.0 QG2 ILE 90 - QG2 VAL 76 far 0 96 0 - 8.9-10.2 QD1 ILE 11 - QG2 VAL 76 far 0 77 0 - 9.4-9.8 QG2 ILE 28 - QD2 LEU 55 far 0 58 0 - 9.4-9.6 QD1 LEU 17 - QG2 VAL 76 far 0 57 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (1.13, 0.29, 21.33 ppm; 4.77 A): 3 out of 14 assignments used, quality = 1.00: HB VAL 14 + QG2 VAL 76 OK 100 100 100 100 4.2-4.7 2.1/10854=99...(11) HG LEU 51 + QD2 LEU 55 OK 54 54 100 100 3.9-4.8 8349/2.1=94, 2.1/8071=81...(10) QD1 LEU 36 + QD2 LEU 55 OK 52 53 100 100 3.4-3.7 2.1/8248=79, 8250=58...(11) HD3 LYS 98 - QG2 VAL 76 far 0 96 0 - 5.0-6.7 HB2 LEU 51 - QD2 LEU 55 far 0 46 0 - 5.7-6.3 HG3 ARG 66 - QD2 LEU 55 far 0 63 0 - 6.3-6.8 HB2 LYS 98 - QG2 VAL 76 far 0 95 0 - 6.8-7.4 HG2 LYS 13 - QG2 VAL 76 far 0 93 0 - 7.9-8.3 HD3 LYS 52 - QD2 LEU 55 far 0 44 0 - 8.6-9.2 HG3 LYS 13 - QG2 VAL 76 far 0 93 0 - 8.9-9.4 HG3 LYS 13 - QD2 LEU 55 far 0 54 0 - 8.9-9.8 HB2 LEU 51 - QG2 VAL 76 far 0 84 0 - 9.0-9.5 HG LEU 51 - QG2 VAL 76 far 0 93 0 - 9.3-9.8 HG2 LYS 13 - QD2 LEU 55 far 0 54 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (0.80, 0.94, 21.61 ppm; 3.41 A increased from 2.88 A): 1 out of 13 assignments used, quality = 0.87: QG2 ILE 23 + QG1 VAL 76 OK 87 100 100 87 3.1-3.5 11149/8500=52...(8) QG2 VAL 102 - QG1 VAL 76 far 0 65 0 - 3.6-4.0 QG2 ILE 23 - QG2 THR 74 far 0 90 0 - 6.8-7.0 QG2 VAL 102 - QG2 THR 74 far 0 53 0 - 7.5-7.8 QD1 ILE 67 - QG2 THR 74 far 0 90 0 - 7.6-8.1 HG2 LYS 52 - QG2 THR 74 far 0 87 0 - 7.6-9.6 QD1 LEU 17 - QG1 VAL 76 far 0 71 0 - 7.6-8.5 QG2 ILE 90 - QG1 VAL 76 far 0 90 0 - 8.0-9.1 QG2 VAL 69 - QG2 THR 74 far 0 73 0 - 8.2-8.4 HG LEU 15 - QG1 VAL 76 far 0 61 0 - 8.4-8.8 QD2 LEU 17 - QG1 VAL 76 far 0 57 0 - 8.8-9.3 QG2 VAL 69 - QG1 VAL 76 far 0 87 0 - 9.1-9.4 HB2 LYS 84 - QG1 VAL 76 far 0 68 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 10930 from cnoeabs.peaks (1.14, 0.94, 21.61 ppm; 3.68 A increased from 3.10 A): 1 out of 10 assignments used, quality = 0.93: HB VAL 14 + QG1 VAL 76 OK 93 94 100 99 3.3-3.6 ~10854=46, ~9955=45...(13) HD3 LYS 98 - QG1 VAL 76 far 0 82 0 - 6.2-8.0 HD3 LYS 52 - QG2 THR 74 far 0 82 0 - 7.0-7.8 HB2 LYS 98 - QG1 VAL 76 far 0 100 0 - 7.5-8.0 HG2 LYS 13 - QG1 VAL 76 far 0 99 0 - 8.3-8.7 HG LEU 51 - QG2 THR 74 far 0 64 0 - 8.8-9.3 HB2 LEU 51 - QG2 THR 74 far 0 52 0 - 8.9-9.4 HG3 LYS 13 - QG1 VAL 76 far 0 99 0 - 9.1-9.5 HB2 LEU 51 - QG1 VAL 76 far 0 63 0 - 9.1-9.5 HD3 LYS 98 - QG2 THR 74 far 0 69 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (0.94, 3.65, 64.29 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.99: HG13 ILE 28 + HB2 SER 9 OK 99 99 100 100 3.7-4.3 9051=78, 3.0/8036=66...(21) HG13 ILE 28 + HB3 SER 9 OK 25 99 25 100 4.2-5.6 9051/1.8=66, ~9039=50...(20) QG1 VAL 25 - HB2 SER 9 far 0 77 0 - 7.3-7.8 QG1 VAL 25 - HB3 SER 9 far 0 77 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (1.26, 3.65, 64.29 ppm; 4.67 A): 2 out of 2 assignments used, quality = 1.00: HG12 ILE 28 + HB2 SER 9 OK 100 100 100 100 2.3-2.9 3.0/8036=61, 9039/3.0=59...(22) HG12 ILE 28 + HB3 SER 9 OK 100 100 100 100 3.1-4.3 9039/3.0=59, 774/4.3=56...(21) Violated in 0 structures by 0.00 A. Peak 10933 from cnoeabs.peaks (-0.03, 0.66, 13.00 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + QD1 ILE 90 OK 99 99 100 100 2.0-3.4 10124=98, 2.1/8522=79...(7) HB VAL 21 - QD1 ILE 90 far 0 98 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 10934 from cnoeabs.peaks (7.47, -0.02, 15.59 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.80: HZ2 TRP 16 + QB ALA 95 OK 63 100 80 79 3.4-4.9 10686/10124=55...(5) HZ3 TRP 16 + QB ALA 95 OK 46 77 100 60 2.6-3.5 2.5/10129=28...(5) HZ2 TRP 42 - QB ALA 95 far 0 61 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 10935 from cnoeabs.peaks (4.01, 2.20, 34.24 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 93 + HG3 GLN 96 OK 100 100 100 100 3.0-4.4 2583/3.0=99, 2582/3.0=91...(8) HA2 GLY 106 - HG3 GLN 96 far 0 100 0 - 6.3-10.7 Violated in 0 structures by 0.00 A. Peak 10936 from cnoeabs.peaks (7.79, 3.12, 39.70 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.84: H VAL 102 + HB3 PHE 99 OK 84 84 100 100 3.4-3.8 4.0/10216=81...(7) H GLN 72 - HB3 PHE 99 far 0 91 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 10937 from cnoeabs.peaks (7.77, 3.02, 39.70 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: H VAL 102 + HB2 PHE 99 OK 100 100 100 100 3.9-4.5 2889/10712=93...(5) H GLN 72 - HB2 PHE 99 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 10938 from cnoeabs.peaks (6.84, 0.84, 25.77 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.98: HZ PHE 41 + QD1 LEU 17 OK 98 98 100 99 2.1-3.7 2.2/11146=78, 3.8/474=64...(10) HD1 TRP 42 - QD1 LEU 17 far 0 96 0 - 5.5-6.4 HZ2 TRP 80 - QD1 LEU 17 far 0 68 0 - 5.6-6.6 HH2 TRP 80 - QD1 LEU 17 far 0 71 0 - 7.1-7.8 HZ PHE 41 - HG LEU 15 far 0 97 0 - 7.1-8.0 HZ PHE 104 - HG LEU 15 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 10939 from cnoeabs.peaks (7.20, 3.65, 64.29 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: HZ3 TRP 60 - HB3 SER 9 far 0 91 0 - 7.9-8.7 HZ3 TRP 60 - HB2 SER 9 far 0 91 0 - 7.9-8.5 HE21 GLN 27 - HB2 SER 9 far 0 85 0 - 8.2-9.1 HE21 GLN 27 - HB3 SER 9 far 0 85 0 - 8.3-9.5 Violated in 20 structures by 2.17 A. Peak 10941 from cnoeabs.peaks (5.31, 5.05, 63.35 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 26 + HA PRO 35 OK 100 100 100 100 2.9-3.1 8549=100, 8547/3.6=50...(7) HA PHE 10 - HA PRO 35 far 0 99 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 10944 from cnoeabs.peaks (4.97, 2.06, 27.30 ppm; 4.50 A increased from 3.79 A): 1 out of 1 assignment used, quality = 1.00: HA SER 34 + HG2 PRO 35 OK 100 100 100 100 4.5-4.5 958/2.3=99, 959/2.3=96 Violated in 0 structures by 0.00 A. Peak 10945 from cnoeabs.peaks (4.97, 1.90, 27.30 ppm; 4.62 A increased from 3.70 A): 1 out of 1 assignment used, quality = 1.00: HA SER 34 + HG3 PRO 35 OK 100 100 100 100 4.5-4.5 958/2.3=100, 959/2.3=98 Violated in 0 structures by 0.00 A. Peak 10946 from cnoeabs.peaks (1.76, 5.05, 63.35 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 35 + HA PRO 35 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 LEU 36 - HA PRO 35 far 0 98 0 - 4.7-4.7 Violated in 0 structures by 0.00 A. Peak 10947 from cnoeabs.peaks (3.67, 5.05, 63.35 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.88: HD2 PRO 35 + HA PRO 35 OK 88 88 100 100 4.1-4.1 3.6=100 HB3 SER 34 - HA PRO 35 far 0 92 0 - 5.7-5.7 HB3 SER 38 - HA PRO 35 far 0 81 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 10948 from cnoeabs.peaks (9.26, 5.05, 63.35 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.96: H LEU 36 + HA PRO 35 OK 96 96 100 100 2.2-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 10949 from cnoeabs.peaks (1.62, 3.86, 49.50 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.90: HB3 PRO 43 + HD3 PRO 43 OK 90 90 100 100 3.0-3.0 3.0=100 HB2 ARG 44 - HD3 PRO 43 far 0 100 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 10950 from cnoeabs.peaks (2.59, 2.28, 36.59 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 75 - HG3 GLU 101 far 0 100 0 - 8.0-8.8 HG3 GLU 75 - HG2 GLU 101 far 0 100 0 - 9.6-10.4 Violated in 20 structures by 4.13 A. Peak 10951 from cnoeabs.peaks (6.77, 1.83, 29.77 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 86 + HB3 GLN 86 OK 99 99 100 100 3.5-3.7 4.6=100 HE21 GLN 89 - HB3 GLN 86 far 0 73 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 10960 from cnoeabs.peaks (7.63, 3.70, 57.28 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.94: HE22 GLN 96 + HA GLN 96 OK 94 98 100 96 2.0-4.1 10957=68, 10959/10696=32...(8) H GLU 54 - HA LEU 55 far 0 86 0 - 5.2-5.4 H GLU 94 - HA GLN 96 far 0 93 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 10961 from cnoeabs.peaks (6.77, 7.48, 40.25 ppm; 2.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 10962 from cnoeabs.peaks (7.48, 6.76, 40.25 ppm; 2.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 10963 from cnoeabs.peaks (7.17, 2.27, 34.24 ppm; 4.80 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 104 + HG2 GLN 96 OK 99 100 100 99 2.5-3.7 10964/1.8=72...(10) HD21 ASN 85 + HG2 GLN 86 OK 21 49 55 78 3.6-7.9 ~10013=37, ~10644=36...(4) HD1 TRP 16 - HG2 GLN 89 far 0 72 0 - 7.5-11.0 HD1 TRP 16 - HG3 GLN 89 far 0 59 0 - 8.2-11.8 HD1 TRP 16 - HG2 GLN 96 far 0 93 0 - 8.9-12.2 QD PHE 104 - HG2 GLN 72 far 0 70 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 10964 from cnoeabs.peaks (7.18, 2.20, 34.24 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 104 + HG3 GLN 96 OK 100 100 100 100 3.8-5.1 10963/1.8=72...(9) HD1 TRP 16 - HG3 GLN 89 far 0 44 0 - 8.2-11.8 HD1 TRP 16 - HG3 GLN 96 far 0 88 0 - 9.4-11.9 Violated in 1 structures by 0.00 A. Peak 10965 from cnoeabs.peaks (7.29, 2.20, 34.24 ppm; 4.87 A): 0 out of 6 assignments used, quality = 0.00: QE PHE 104 - HG3 GLN 96 far 0 87 0 - 5.2-6.2 H PHE 99 - HG3 GLN 96 far 0 77 0 - 5.6-7.1 QD PHE 99 - HG3 GLN 96 far 0 97 0 - 6.9-8.7 HE22 GLN 86 - HG3 GLN 89 far 0 51 0 - 7.9-11.8 QE PHE 79 - HG3 GLN 89 far 0 48 0 - 9.6-12.2 QE PHE 79 - HG3 GLN 96 far 0 93 0 - 9.8-10.9 Violated in 18 structures by 0.32 A. Peak 10972 from cnoeabs.peaks (7.04, 2.35, 29.35 ppm; 5.77 A): 2 out of 6 assignments used, quality = 0.99: HE21 GLN 81 + HB2 GLN 81 OK 98 98 100 100 2.1-4.6 4.6=100 HE22 GLN 72 + HB2 GLU 101 OK 53 87 100 61 3.9-4.4 9886/10205=28, ~10708=27 HD21 ASN 68 - HB2 GLU 101 lone 2 94 100 2 4.9-5.4 QE PHE 99 - HB2 GLU 101 far 0 98 0 - 8.1-9.2 QE PHE 99 - HB2 GLN 81 far 0 98 0 - 8.7-10.6 QD PHE 10 - HB2 GLU 101 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 10973 from cnoeabs.peaks (7.31, 2.50, 34.23 ppm; 3.76 A): 2 out of 10 assignments used, quality = 0.89: HE22 GLN 81 + HG3 GLN 81 OK 70 82 85 100 2.4-4.1 3.5=100 HE22 GLN 86 + HG3 GLN 86 OK 64 64 100 100 2.5-2.7 3.5=100 HE3 TRP 80 - HG3 GLN 81 far 5 100 5 - 3.8-5.3 HH2 TRP 42 - HG3 GLN 81 lone 4 77 30 19 2.7-5.5 10639/1.8=5, 10642/3.0=4...(5) HZ3 TRP 42 - HG3 GLN 81 far 0 77 0 - 4.8-7.7 HE22 GLN 81 - HG3 GLN 86 far 0 76 0 - 6.3-11.5 QE PHE 79 - HG3 GLN 86 far 0 97 0 - 6.6-8.3 HE22 GLN 86 - HG3 GLN 81 far 0 69 0 - 7.3-9.3 QE PHE 79 - HG3 GLN 81 far 0 100 0 - 8.2-10.9 HE3 TRP 80 - HG3 GLN 86 far 0 96 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 10980 from cnoeabs.peaks (7.53, 3.77, 62.23 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.99: * H LEU 83 + HA TRP 80 OK 99 100 100 99 3.3-3.7 10589/10580=55...(9) HZ2 TRP 42 - HA TRP 80 far 0 96 0 - 5.7-6.7 H GLN 86 - HA TRP 80 far 0 65 0 - 7.8-8.4 H ALA 95 - HA TRP 80 far 0 98 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 10981 from cnoeabs.peaks (7.38, 3.47, 28.94 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.84: HH2 TRP 16 + HB3 TRP 80 OK 84 85 100 99 4.0-5.2 11037/7165=75...(5) Violated in 0 structures by 0.00 A. Peak 10983 from cnoeabs.peaks (3.47, 7.35, 124.14 ppm; 5.90 A): 2 out of 2 assignments used, quality = 1.00: HB3 TRP 80 + HH2 TRP 16 OK 100 100 100 100 4.0-5.2 3.0/10008=99...(6) HA ALA 95 + HH2 TRP 16 OK 71 100 100 71 4.5-5.6 ~10934=43...(3) Violated in 0 structures by 0.00 A. Peak 10984 from cnoeabs.peaks (6.94, 0.29, 21.33 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.89: HZ PHE 99 + QG2 VAL 76 OK 89 100 90 99 3.5-4.3 3.8/10168=48...(14) H ILE 61 - QD2 LEU 55 far 0 35 0 - 6.2-6.6 HE21 GLN 72 - QG2 VAL 76 far 0 92 0 - 6.9-7.2 H LEU 17 - QG2 VAL 76 far 0 96 0 - 9.1-10.0 HE21 GLN 72 - QD2 LEU 55 far 0 53 0 - 9.2-9.6 Violated in 4 structures by 0.02 A. Peak 10985 from cnoeabs.peaks (6.95, 0.94, 21.61 ppm; 4.98 A increased from 4.69 A): 1 out of 6 assignments used, quality = 0.96: HZ PHE 99 + QG1 VAL 76 OK 96 96 100 100 4.3-5.0 10984/2.1=91...(15) HZ3 TRP 48 - QG2 THR 74 far 0 88 0 - 6.0-7.1 H LEU 17 - QG1 VAL 76 far 0 85 0 - 6.7-7.5 HZ PHE 99 - QG2 THR 74 far 0 84 0 - 6.8-7.5 HE21 GLN 72 - QG1 VAL 76 far 0 99 0 - 9.1-9.5 QE PHE 41 - QG1 VAL 76 far 0 92 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 10986 from cnoeabs.peaks (4.73, 7.68, 119.93 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.93: HA TRP 16 + HE3 TRP 16 OK 93 93 100 100 2.6-3.5 4.8=100 HA PHE 79 - HE3 TRP 16 far 0 98 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 10987 from cnoeabs.peaks (0.64, 7.47, 115.68 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.93: QD1 ILE 90 + HZ2 TRP 16 OK 79 86 100 92 2.8-4.1 10686=85, 10297/2.5=27 QD1 LEU 83 + HZ2 TRP 16 OK 66 67 100 99 1.9-2.1 2.1/10588=73, 10585=62...(6) Violated in 0 structures by 0.00 A. Peak 10988 from cnoeabs.peaks (4.72, 0.70, 22.15 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.97: HA TRP 16 + QG2 VAL 21 OK 97 99 100 98 2.5-3.5 8833/8121=71...(6) HA PHE 79 - QG2 VAL 21 far 0 90 0 - 8.2-8.8 HA LEU 12 - QG2 VAL 21 far 0 71 0 - 8.9-9.3 HA ASN 108 - QG2 VAL 21 far 0 79 0 - 9.2-16.9 Violated in 0 structures by 0.00 A. Peak 10989 from cnoeabs.peaks (7.29, -0.33, 14.52 ppm; 6.00 A): 2 out of 8 assignments used, quality = 1.00: HH2 TRP 42 + QG2 ILE 77 OK 97 97 100 99 2.9-3.2 2.5/9966=90...(7) HE3 TRP 80 + QG2 ILE 77 OK 93 99 100 95 3.8-4.3 8875/9972=81...(4) HE3 TRP 48 - QG2 ILE 77 far 0 94 0 - 6.5-7.4 QE PHE 104 - QG2 ILE 77 far 0 91 0 - 7.8-8.8 QD PHE 99 - QG2 ILE 77 far 0 99 0 - 8.3-8.6 HZ2 TRP 48 - QG2 ILE 77 far 0 77 0 - 8.6-9.2 H ASN 20 - QG2 ILE 77 far 0 91 0 - 8.9-9.4 QE PHE 79 - QG2 ILE 77 far 0 96 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 10992 from cnoeabs.peaks (7.75, 7.39, 22.20 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 10995 from cnoeabs.peaks (4.53, 2.95, 30.74 ppm; 2.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 10996 from cnoeabs.peaks (4.53, 2.90, 30.74 ppm; 2.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 10998 from cnoeabs.peaks (7.85, 2.95, 30.74 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 11000 from cnoeabs.peaks (9.26, 2.06, 27.30 ppm; 5.92 A increased from 5.26 A): 1 out of 1 assignment used, quality = 0.92: H LEU 36 + HG2 PRO 35 OK 92 96 100 96 5.6-5.7 11003/1.8=96 Violated in 0 structures by 0.00 A. Peak 11001 from cnoeabs.peaks (9.21, 1.76, 31.95 ppm; 6.00 A increased from 4.85 A): 1 out of 1 assignment used, quality = 0.76: H GLN 27 + HB3 PRO 35 OK 76 79 100 96 5.9-5.9 11002/1.8=80...(3) Violated in 0 structures by 0.00 A. Peak 11002 from cnoeabs.peaks (9.19, 2.18, 31.95 ppm; 6.00 A increased from 5.43 A): 1 out of 1 assignment used, quality = 0.83: H GLN 27 + HB2 PRO 35 OK 83 95 100 88 6.0-6.0 11001/1.8=80, 8981/3.0=39 Violated in 18 structures by 0.01 A. Peak 11003 from cnoeabs.peaks (9.25, 1.90, 27.30 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.50: H LEU 36 + HG3 PRO 35 OK 50 87 100 57 4.9-5.0 11000/1.8=57 Violated in 0 structures by 0.00 A. Peak 11004 from cnoeabs.peaks (1.10, 1.99, 32.06 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.74: QG2 THR 8 + HB3 GLN 27 OK 51 51 100 100 3.7-3.9 8031/1.8=83, 8032/3.0=63...(8) QG2 THR 8 + HB2 GLN 27 OK 48 48 100 100 2.3-2.5 8031=72, 8032/3.0=63...(9) QG2 THR 8 - HB2 LYS 31 far 0 79 0 - 7.5-8.9 HD3 LYS 98 - HB3 PRO 100 far 0 99 0 - 8.7-9.3 QG2 THR 5 - HB2 GLN 27 far 0 40 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 11005 from cnoeabs.peaks (0.68, 5.25, 59.81 ppm; 5.01 A increased from 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 28 + HA THR 33 OK 100 100 100 100 4.9-4.9 9104/941=98, 8180=94...(12) Violated in 0 structures by 0.00 A. Peak 11007 from cnoeabs.peaks (6.83, 2.80, 41.89 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: HZ2 TRP 80 - HE3 LYS 84 poor 20 88 30 75 3.5-5.2 10517/1.8=26, ~10906=23...(8) HD21 ASN 87 - HE3 LYS 84 far 0 99 0 - 7.6-10.3 HD1 TRP 42 - HE3 LYS 84 far 0 100 0 - 7.7-10.2 HD21 ASN 71 - HE3 LYS 52 far 0 80 0 - 8.3-11.6 Violated in 15 structures by 0.47 A. Peak 11008 from cnoeabs.peaks (3.13, 0.77, 41.59 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.90: HA LYS 52 + HB3 LEU 55 OK 90 93 100 97 4.5-5.7 1501/6704=80...(5) Violated in 0 structures by 0.00 A. Peak 11009 from cnoeabs.peaks (0.04, 0.43, 25.67 ppm; 5.10 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 61 + QD1 LEU 55 OK 99 100 100 99 4.0-4.3 ~8351=73, 2.1/9511=72...(15) HG13 ILE 61 + QD1 LEU 55 OK 99 100 100 99 4.0-4.5 ~8351=73, 2.1/9511=72...(16) HG12 ILE 61 - QD1 LEU 70 far 0 85 0 - 7.3-7.7 HG13 ILE 61 - QD1 LEU 70 far 0 84 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 11010 from cnoeabs.peaks (2.89, 0.77, 41.59 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.97: HD3 ARG 66 + HB3 LEU 55 OK 96 96 100 100 3.4-5.1 9719/9616=73...(24) HE2 LYS 58 + HB3 LEU 55 OK 26 85 30 100 5.9-6.9 1828/3.1=80, ~1839=78...(12) Violated in 0 structures by 0.00 A. Peak 11011 from cnoeabs.peaks (0.84, 1.74, 25.56 ppm; 3.55 A): 2 out of 11 assignments used, quality = 0.98: QD1 LEU 51 + HG LEU 55 OK 96 96 100 100 2.3-2.7 10289=83, 8471/2.1=83...(11) QG2 ILE 23 + HG12 ILE 23 OK 40 40 100 100 3.2-3.2 3.2=100 QD1 LEU 12 - HG12 ILE 23 far 0 79 0 - 4.1-4.8 QG2 VAL 25 - HG LEU 55 far 0 100 0 - 4.1-4.7 QD1 LEU 51 - HG12 ILE 23 far 0 73 0 - 4.3-4.9 QG2 VAL 25 - HG12 ILE 23 far 0 79 0 - 4.3-4.9 QD1 LEU 12 - HG LEU 55 far 0 100 0 - 6.3-6.8 QG2 VAL 102 - HG12 ILE 23 far 0 80 0 - 8.5-9.0 QD1 LEU 17 - HG12 ILE 23 far 0 79 0 - 8.8-9.5 QG2 ILE 23 - HG LEU 55 far 0 59 0 - 9.5-9.8 QG2 ILE 11 - HG12 ILE 23 far 0 77 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11012 from cnoeabs.peaks (1.00, 1.74, 25.56 ppm; 4.90 A): 2 out of 7 assignments used, quality = 1.00: QG2 THR 37 + HG LEU 55 OK 100 100 100 100 3.4-3.9 8258/2.1=100...(6) QG1 VAL 25 + HG LEU 55 OK 88 90 100 98 4.2-4.6 8947/2.1=86, ~8150=61...(5) HB3 GLN 50 - HG12 ILE 23 far 0 50 0 - 5.5-6.1 QG2 THR 37 - HG12 ILE 23 far 0 80 0 - 6.3-7.0 QG1 VAL 25 - HG12 ILE 23 far 0 66 0 - 6.9-7.5 HB3 GLN 50 - HG LEU 55 far 0 71 0 - 8.6-8.9 QG2 THR 74 - HG12 ILE 23 far 0 47 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 11013 from cnoeabs.peaks (0.32, 1.96, 29.33 ppm; 5.74 A): 3 out of 10 assignments used, quality = 0.99: QD2 LEU 55 + HB2 GLU 54 OK 98 99 100 100 2.8-3.5 6707/6698=94...(6) QG2 VAL 76 + HB2 GLN 72 OK 47 49 100 95 3.7-4.1 9961/3.0=71...(4) QG2 VAL 76 + HB3 GLU 101 OK 23 81 55 53 5.4-5.9 10211/10684=36, 9965/4.0=25 QG2 ILE 61 - HB3 GLU 63 far 0 88 0 - 5.9-6.0 QG2 ILE 61 - HB2 GLU 54 far 0 94 0 - 7.1-7.5 HB2 LYS 58 - HB2 GLU 54 far 0 75 0 - 7.7-8.4 QG1 VAL 21 - HG13 ILE 90 far 0 98 0 - 8.4-10.0 QG2 VAL 76 - HB2 GLU 94 far 0 63 0 - 9.0-10.2 QG2 VAL 76 - HG13 ILE 90 far 0 83 0 - 9.5-10.5 QD2 LEU 55 - HB3 GLU 63 far 0 94 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11015 from cnoeabs.peaks (8.85, 2.04, 16.73 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.96: * H SER 105 + QE MET 92 OK 96 96 100 100 2.5-4.4 3.0/11022=88...(8) H GLU 101 - QE MET 92 far 0 100 0 - 8.9-10.8 H LYS 13 - QE MET 92 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 11016 from cnoeabs.peaks (9.15, 2.04, 16.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.51: H TRP 16 + QE MET 92 OK 51 87 100 59 4.2-6.0 10733/11015=41, 11202/11020=30 Violated in 2 structures by 0.00 A. Peak 11017 from cnoeabs.peaks (8.65, 2.04, 16.73 ppm; 4.76 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.96: H PHE 104 + QE MET 92 OK 82 87 100 95 3.6-4.7 4.5/11020=58...(5) H GLY 106 + QE MET 92 OK 75 97 90 86 3.2-5.2 3.6/11022=71...(3) Violated in 0 structures by 0.00 A. Peak 11018 from cnoeabs.peaks (8.29, 2.04, 16.73 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.89: H ALA 93 + QE MET 92 OK 89 98 100 90 3.8-5.1 3.0/11023=69, 2.9/11034=69 Violated in 0 structures by 0.00 A. Peak 11019 from cnoeabs.peaks (7.65, 2.04, 16.73 ppm; 4.77 A increased from 4.49 A): 1 out of 5 assignments used, quality = 0.89: HE22 GLN 96 + QE MET 92 OK 89 99 100 89 3.1-4.8 3.5/11029=75...(4) HE3 TRP 16 - QE MET 92 far 0 73 0 - 4.9-6.7 H GLU 94 - QE MET 92 far 0 100 0 - 5.4-6.5 HD21 ASN 108 - QE MET 92 far 0 100 0 - 5.8-12.8 QD PHE 79 - QE MET 92 far 0 61 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 11020 from cnoeabs.peaks (7.16, 2.04, 16.73 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 104 + QE MET 92 OK 93 99 100 94 2.6-3.8 2.5/11026=37...(9) HD1 TRP 16 - QE MET 92 far 0 100 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 11021 from cnoeabs.peaks (5.26, 2.04, 16.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 104 + QE MET 92 OK 96 96 100 100 3.9-4.4 3.7/11020=91...(6) Violated in 0 structures by 0.00 A. Peak 11022 from cnoeabs.peaks (4.67, 2.04, 16.73 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.59: HA SER 105 + QE MET 92 OK 59 100 100 59 3.7-4.0 3.0/11015=39...(3) HA ASN 108 - QE MET 92 far 0 87 0 - 6.9-10.5 HA ILE 90 - QE MET 92 far 0 96 0 - 9.0-10.5 Violated in 4 structures by 0.00 A. Peak 11023 from cnoeabs.peaks (4.02, 2.04, 16.73 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.83: HA ALA 93 + QE MET 92 OK 83 100 100 83 3.0-4.3 2.1/11034=54...(3) HA2 GLY 106 - QE MET 92 poor 15 98 60 26 3.4-5.5 2.9/11017=26 Violated in 2 structures by 0.00 A. Peak 11024 from cnoeabs.peaks (3.82, 2.04, 16.73 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HB3 SER 105 - QE MET 92 far 10 99 10 - 3.4-6.0 HB2 SER 105 - QE MET 92 far 10 99 10 - 2.4-6.0 HB3 SER 107 - QE MET 92 far 0 84 0 - 6.9-9.4 HA LYS 98 - QE MET 92 far 0 99 0 - 9.2-10.8 Violated in 17 structures by 0.35 A. Peak 11026 from cnoeabs.peaks (2.93, 2.04, 16.73 ppm; 3.58 A): 2 out of 3 assignments used, quality = 0.97: HB2 PHE 104 + QE MET 92 OK 84 100 100 84 2.0-3.1 2.5/11020=53...(7) HB3 PHE 104 + QE MET 92 OK 81 100 100 82 1.9-2.5 2.5/11020=53...(7) HB3 HIS 111 - QE MET 92 far 0 92 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 11027 from cnoeabs.peaks (2.49, 2.04, 16.73 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HE3 LYS 13 - QE MET 92 far 0 100 0 - 7.7-10.4 Violated in 20 structures by 5.20 A. Peak 11028 from cnoeabs.peaks (2.35, 2.04, 16.73 ppm; 3.40 A): 0 out of 2 assignments used, quality = 0.00: HB2 PRO 100 - QE MET 92 far 0 96 0 - 8.2-10.7 HB3 LEU 17 - QE MET 92 far 0 99 0 - 9.1-10.9 Violated in 20 structures by 5.20 A. Peak 11029 from cnoeabs.peaks (2.21, 2.04, 16.73 ppm; 3.76 A increased from 3.54 A): 1 out of 2 assignments used, quality = 0.62: HG3 GLN 96 + QE MET 92 OK 62 99 100 62 1.9-3.8 3.5/11019=37...(3) HB VAL 102 - QE MET 92 far 0 91 0 - 6.5-7.9 Violated in 1 structures by 0.00 A. Peak 11031 from cnoeabs.peaks (2.04, 2.04, 16.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 92 + QE MET 92 OK 100 100 - 100 Peak 11034 from cnoeabs.peaks (1.31, 2.04, 16.73 ppm; 5.10 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 93 + QE MET 92 OK 93 100 100 93 4.0-5.0 2.1/11023=77, 2.9/11018=68 HB3 LYS 98 - QE MET 92 far 0 100 0 - 8.0-9.5 HB2 LYS 13 - QE MET 92 far 0 100 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 11035 from cnoeabs.peaks (-0.04, 2.04, 16.73 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.54: QB ALA 95 + QE MET 92 OK 54 92 100 59 3.2-5.0 11231/11020=58 HB VAL 21 - QE MET 92 far 0 87 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 11036 from cnoeabs.peaks (0.84, 2.04, 16.73 ppm; 3.68 A): 0 out of 10 assignments used, quality = 0.00: QG1 VAL 103 - QE MET 92 far 0 70 0 - 4.9-5.7 HG LEU 15 - QE MET 92 far 0 100 0 - 5.5-7.8 QD1 LEU 109 - QE MET 92 far 0 100 0 - 5.6-11.2 QG2 VAL 102 - QE MET 92 far 0 100 0 - 7.1-8.2 QD2 LEU 17 - QE MET 92 far 0 100 0 - 7.3-9.3 QD1 LEU 17 - QE MET 92 far 0 100 0 - 8.3-10.3 QG2 ILE 11 - QE MET 92 far 0 97 0 - 8.4-9.4 QG2 ILE 23 - QE MET 92 far 0 70 0 - 8.6-9.6 QD1 LEU 12 - QE MET 92 far 0 99 0 - 9.7-10.7 HD2 LYS 98 - QE MET 92 far 0 77 0 - 9.8-12.3 Violated in 20 structures by 1.16 A. Peak 11038 from cnoeabs.peaks (7.33, 0.34, 15.66 ppm; 4.32 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.98: HZ PHE 10 + QG2 ILE 61 OK 98 99 100 99 3.9-4.3 2.2/8383=68...(13) HE3 TRP 60 - QG2 ILE 61 far 0 77 0 - 6.1-6.2 HZ2 TRP 48 - QG2 ILE 61 far 0 99 0 - 9.9-10.4 Violated in 1 structures by 0.00 A. Peak 11039 from cnoeabs.peaks (0.32, 7.25, 130.98 ppm; 5.98 A): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QE PHE 10 OK 98 98 100 100 3.3-3.7 8248/8237=100...(13) QG2 ILE 61 + QE PHE 10 OK 94 94 100 100 4.0-4.3 8383=95, 11038/2.2=95...(18) HB2 LYS 58 + QE PHE 10 OK 77 77 100 100 5.5-6.0 3.6/9571=83, 3.6/9573=73...(6) Violated in 0 structures by 0.00 A. Peak 11040 from cnoeabs.peaks (0.08, 7.25, 130.98 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: QD1 ILE 61 + QE PHE 10 OK 94 94 100 100 2.7-2.9 8249/8237=99...(24) Violated in 0 structures by 0.00 A. Peak 11041 from cnoeabs.peaks (0.09, 7.04, 131.14 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 61 + QD PHE 10 OK 100 100 100 100 4.5-4.8 8374/8238=99...(13) Violated in 0 structures by 0.00 A. Peak 11042 from cnoeabs.peaks (0.32, 7.04, 131.14 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QD PHE 10 OK 99 99 100 100 3.5-3.8 8248/8238=96...(8) QG2 ILE 61 + QD PHE 10 OK 91 96 95 100 5.1-5.4 8383/2.2=87...(10) HB2 LYS 58 - QD PHE 10 far 0 80 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 11044 from cnoeabs.peaks (0.33, 7.32, 130.07 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HZ PHE 10 OK 100 100 100 100 3.9-4.3 11038=99, 8383/2.2=99...(13) QD2 LEU 55 + HZ PHE 10 OK 96 100 100 96 4.7-5.2 9493/2.2=71...(6) HB2 LYS 58 + HZ PHE 10 OK 79 95 90 92 5.6-6.2 1942/11045=73, ~9570=49...(5) Violated in 0 structures by 0.00 A. Peak 11045 from cnoeabs.peaks (0.09, 7.32, 130.07 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 61 + HZ PHE 10 OK 96 96 100 100 2.0-2.6 3.3/11038=92...(15) Violated in 0 structures by 0.00 A. Peak 11047 from cnoeabs.peaks (4.50, 7.04, 131.14 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.67: HA SER 9 + QD PHE 10 OK 67 67 100 100 2.8-3.2 3.6/6075=98, 9425/2.5=79...(8) HA ASN 68 - QD PHE 10 far 0 100 0 - 8.4-9.1 HA TRP 60 - QD PHE 10 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 11048 from cnoeabs.peaks (8.85, 3.13, 29.83 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.77: H SER 105 + HB2 TRP 16 OK 77 98 100 79 5.3-6.0 10733/4.0=70, 4.5/10866=29 Violated in 0 structures by 0.00 A. Peak 11049 from cnoeabs.peaks (7.35, 3.79, 40.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HH2 TRP 16 + HB2 PHE 79 OK 99 100 100 99 4.9-6.0 11093/1.8=84...(7) HE22 GLN 81 - HB2 PHE 79 far 0 94 0 - 9.6-11.9 Violated in 4 structures by 0.00 A. Peak 11051 from cnoeabs.peaks (0.86, 6.35, 117.86 ppm; 5.39 A): 1 out of 11 assignments used, quality = 0.89: HG LEU 15 + QE TYR 39 OK 89 89 100 100 3.1-4.4 2.1/8104=85, 2.1/8101=82...(8) QD1 LEU 109 - QE TYR 39 far 4 89 5 - 3.8-14.5 QD1 LEU 17 - QE TYR 39 far 4 82 5 - 5.4-6.9 QD2 LEU 17 - QE TYR 39 far 0 91 0 - 6.0-7.4 QG1 VAL 103 - QE TYR 39 far 0 99 0 - 6.1-6.7 QG2 VAL 25 - QE TYR 39 far 0 95 0 - 7.0-7.7 QD1 LEU 12 - QE TYR 39 far 0 94 0 - 7.0-7.9 QG2 VAL 103 - QE TYR 39 far 0 73 0 - 7.5-8.1 QD1 LEU 51 - QE TYR 39 far 0 99 0 - 8.2-8.8 QG2 ILE 11 - QE TYR 39 far 0 98 0 - 8.3-8.8 QG2 VAL 102 - QE TYR 39 far 0 86 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 11052 from cnoeabs.peaks (1.15, 6.35, 117.86 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 13 + QE TYR 39 OK 100 100 100 100 4.9-5.7 8537=100, 8540/8972=76...(4) HG2 LYS 13 - QE TYR 39 far 10 100 10 - 6.0-6.7 HB VAL 14 - QE TYR 39 far 0 86 0 - 6.1-7.3 HB2 LEU 12 - QE TYR 39 far 0 69 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 11054 from cnoeabs.peaks (4.61, 6.90, 131.05 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 41 + QD PHE 41 OK 99 99 100 100 2.6-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 11055 from cnoeabs.peaks (2.23, 3.03, 42.10 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.84: HB2 ASN 20 + HB3 PHE 41 OK 84 85 100 99 3.4-6.1 8112/2.5=84, ~8113=82...(4) HG3 GLU 54 - HE3 LYS 58 poor 12 58 20 - 5.9-7.4 HB2 GLN 19 - HB3 PHE 41 far 0 82 0 - 7.5-11.3 Violated in 4 structures by 0.01 A. Peak 11057 from cnoeabs.peaks (7.49, 7.34, 121.96 ppm; 5.67 A): 1 out of 1 assignment used, quality = 0.94: HZ2 TRP 42 + HZ3 TRP 42 OK 94 94 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 11059 from cnoeabs.peaks (8.16, 7.28, 124.68 ppm; 5.81 A): 1 out of 5 assignments used, quality = 1.00: HE3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 4.3-4.3 4.3=100 H PHE 79 - HH2 TRP 42 far 0 100 0 - 7.1-7.8 H VAL 29 - HH2 TRP 60 far 0 33 0 - 7.3-7.7 H PHE 10 - HH2 TRP 60 far 0 50 0 - 7.8-8.1 H VAL 6 - HH2 TRP 60 far 0 40 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 11062 from cnoeabs.peaks (-0.35, 7.51, 114.90 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.89: QG2 ILE 77 + HZ2 TRP 42 OK 89 90 100 100 2.5-2.9 9966=90, 10790/2.8=66...(8) Violated in 0 structures by 0.00 A. Peak 11063 from cnoeabs.peaks (8.16, -0.33, 14.52 ppm; 5.98 A): 2 out of 2 assignments used, quality = 1.00: H PHE 79 + QG2 ILE 77 OK 100 100 100 100 5.0-5.2 7138/3.9=93, 3.6/8516=90...(4) HE3 TRP 42 + QG2 ILE 77 OK 100 100 100 100 3.5-3.9 9968/2465=87...(8) Violated in 0 structures by 0.00 A. Peak 11065 from cnoeabs.peaks (3.18, -0.33, 14.52 ppm; 5.52 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + QG2 ILE 77 OK 96 96 100 99 4.3-4.6 8508/2465=62...(9) HB2 TRP 42 + QG2 ILE 77 OK 95 96 100 99 4.3-4.6 ~8508=61, 3.9/9967=59...(9) HB3 ASP 46 - QG2 ILE 77 far 0 95 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 11068 from cnoeabs.peaks (9.51, 4.23, 68.56 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 48 + HB THR 74 OK 100 100 100 100 4.3-4.7 9340=98, 9347/2.1=98...(11) Violated in 0 structures by 0.00 A. Peak 11069 from cnoeabs.peaks (6.72, 4.23, 68.56 ppm; 5.63 A): 2 out of 2 assignments used, quality = 0.99: HD1 TRP 48 + HB THR 74 OK 92 92 100 100 4.9-5.3 2.6/9340=87...(9) HD22 ASN 78 + HB THR 74 OK 88 88 100 100 4.5-5.0 8482/2.1=99, ~2349=95...(6) Violated in 0 structures by 0.00 A. Peak 11071 from cnoeabs.peaks (1.24, 6.94, 121.94 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.99: HD2 LYS 52 + HZ3 TRP 48 OK 99 99 100 100 3.0-4.1 9430=99, 3.0/9440=95...(24) Violated in 0 structures by 0.00 A. Peak 11072 from cnoeabs.peaks (2.78, 6.94, 121.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.85: HE3 LYS 52 + HZ3 TRP 48 OK 85 85 100 100 3.8-4.3 1.8/9440=99, 3.0/9430=97...(21) HB2 TRP 48 - HZ3 TRP 48 far 5 100 5 - 4.8-6.2 Violated in 0 structures by 0.00 A. Peak 11074 from cnoeabs.peaks (3.96, 7.32, 114.28 ppm; 5.88 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 70 + HZ2 TRP 48 OK 99 99 100 100 5.0-5.6 9341/2.8=99, 9833=98...(13) Violated in 0 structures by 0.00 A. Peak 11075 from cnoeabs.peaks (3.58, 7.32, 114.28 ppm; 5.90 A): 1 out of 3 assignments used, quality = 0.94: HA ILE 67 + HZ2 TRP 48 OK 94 95 100 99 5.4-5.8 8426/10480=88...(3) HA THR 74 - HZ2 TRP 48 far 0 68 0 - 6.3-7.1 HA TRP 48 - HZ2 TRP 48 far 0 100 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 11077 from cnoeabs.peaks (7.57, 7.27, 120.40 ppm; 5.03 A): 1 out of 3 assignments used, quality = 1.00: H GLN 49 + HE3 TRP 48 OK 100 100 100 100 3.4-3.5 9352=97, 3.0/8316=88...(8) H GLU 75 - HE3 TRP 48 far 0 73 0 - 9.7-10.6 HD21 ASN 78 - HE3 TRP 48 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 11078 from cnoeabs.peaks (8.43, 7.27, 120.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.95: H TRP 48 + HE3 TRP 48 OK 95 95 100 100 5.1-5.2 6.0=100 H ASN 78 - HE3 TRP 48 far 0 90 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 11079 from cnoeabs.peaks (0.74, 2.78, 29.31 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 23 + HB2 TRP 48 OK 95 95 100 100 3.8-4.7 8546/8509=91...(6) Violated in 0 structures by 0.00 A. Peak 11080 from cnoeabs.peaks (1.42, 2.78, 29.31 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 47 + HB2 TRP 48 OK 100 100 100 100 3.8-4.5 8304/8509=96...(3) HB3 LYS 52 - HB2 TRP 48 far 0 84 0 - 6.4-7.7 HG LEU 70 - HB2 TRP 48 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 11081 from cnoeabs.peaks (7.73, 4.21, 57.89 ppm; 4.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 11082 from cnoeabs.peaks (7.48, 7.19, 127.30 ppm; 5.18 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.95: HZ2 TRP 60 + HD1 TRP 60 OK 95 95 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 11083 from cnoeabs.peaks (6.73, 7.26, 125.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.71: HE22 GLN 27 + HH2 TRP 60 OK 71 71 100 100 2.6-2.9 3.5/9011=88...(9) Violated in 0 structures by 0.00 A. Peak 11085 from cnoeabs.peaks (3.87, 7.22, 122.45 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.76: HA ILE 61 + HZ3 TRP 60 OK 76 83 100 91 4.9-4.9 10891/2.5=68, ~6795=58...(4) Violated in 0 structures by 0.00 A. Peak 11086 from cnoeabs.peaks (1.58, 7.26, 125.17 ppm; 6.00 A increased from 5.71 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 36 + HH2 TRP 60 OK 97 97 100 100 5.7-6.0 2.1/9587=99, 2.1/9609=96...(11) HB3 LYS 58 - HH2 TRP 60 far 0 82 0 - 6.8-6.9 QB ALA 62 - HH2 TRP 60 far 0 100 0 - 7.6-7.8 Violated in 6 structures by 0.00 A. Peak 11088 from cnoeabs.peaks (7.03, 2.07, 33.17 ppm; 6.00 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 10 + HG2 GLN 27 OK 98 98 100 100 5.9-6.0 9015/726=89...(10) Violated in 13 structures by 0.01 A. Peak 11089 from cnoeabs.peaks (7.21, 2.18, 33.17 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.84: HE21 GLN 27 + HG3 GLN 27 OK 63 63 100 100 3.5-3.5 3.5=100 QD PHE 104 + HB VAL 102 OK 56 58 100 97 3.0-3.9 2.2/9012=70...(10) QE PHE 10 - HG3 GLN 27 far 0 59 0 - 5.5-5.9 HZ3 TRP 60 - HG3 GLN 27 far 0 99 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 11090 from cnoeabs.peaks (7.21, 2.07, 33.17 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.59: HE21 GLN 27 + HG2 GLN 27 OK 59 59 100 100 2.2-2.3 3.5=100 HZ3 TRP 60 - HG2 GLN 27 far 0 100 0 - 5.4-5.8 QE PHE 10 - HG2 GLN 27 far 0 63 0 - 5.6-5.9 HD1 TRP 60 - HG2 GLN 27 far 0 94 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 11091 from cnoeabs.peaks (10.41, 1.47, 23.86 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.77: HE1 TRP 60 + HG3 LYS 58 OK 77 77 100 100 1.9-1.9 2.8/10895=89...(22) Violated in 0 structures by 0.00 A. Peak 11092 from cnoeabs.peaks (6.87, 0.10, 14.62 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: H TRP 60 + QD1 ILE 61 OK 99 99 100 100 3.3-3.4 10455=98, 6790/6804=93...(10) H ASP 65 - QD1 ILE 61 far 0 98 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 11093 from cnoeabs.peaks (7.35, 3.67, 40.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HH2 TRP 16 + HB3 PHE 79 OK 99 100 100 99 3.3-4.3 11037/7159=86...(6) HE22 GLN 81 - HB3 PHE 79 far 0 93 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 11094 from cnoeabs.peaks (7.02, 3.67, 40.05 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.73: QE PHE 99 + HB3 PHE 79 OK 73 73 100 100 2.3-2.9 2.2/9992=89...(14) HE21 GLN 81 - HB3 PHE 79 far 0 99 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 11095 from cnoeabs.peaks (0.59, 7.68, 132.28 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 83 + QD PHE 79 OK 99 99 100 100 2.9-3.9 10584/2.2=97, 10586=94...(12) QD2 LEU 83 + QD PHE 79 OK 75 75 100 100 2.2-3.7 2.1/10586=93, ~10584=74...(12) QD2 LEU 12 - QD PHE 79 far 0 69 0 - 8.4-8.8 QD1 ILE 77 - QD PHE 79 far 0 99 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 11096 from cnoeabs.peaks (0.56, 3.67, 40.05 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 83 + HB3 PHE 79 OK 100 100 100 100 4.5-4.9 10590/2.4=100, ~10586=83...(6) QD1 ILE 77 - HB3 PHE 79 far 0 79 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 11097 from cnoeabs.peaks (2.87, 3.79, 40.05 ppm; 5.74 A): 2 out of 4 assignments used, quality = 0.89: HB2 ASN 78 + HB2 PHE 79 OK 75 88 100 86 4.5-5.1 4.6/7145=85 HB3 ASN 78 + HB2 PHE 79 OK 56 65 100 86 4.3-4.9 4.6/7145=85 HE3 LYS 88 - HB2 PHE 79 far 0 95 0 - 8.0-9.6 HE2 LYS 88 - HB2 PHE 79 far 0 98 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 11098 from cnoeabs.peaks (7.03, 7.68, 132.28 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 99 + QD PHE 79 OK 89 89 100 100 2.2-2.8 2.2/10846=87...(18) HE21 GLN 81 - QD PHE 79 far 0 100 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 11099 from cnoeabs.peaks (3.46, 7.31, 131.10 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 95 + QE PHE 79 OK 98 98 100 100 3.0-4.1 8522/10685=93...(7) HA ALA 95 + QE PHE 104 OK 88 88 100 100 4.5-5.4 ~10131=77, ~11231=73...(5) HB3 TRP 80 - QE PHE 104 far 0 89 0 - 6.4-8.0 HB3 TRP 80 - QE PHE 79 far 0 99 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 11102 from cnoeabs.peaks (7.68, 6.93, 128.33 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 79 + HZ PHE 99 OK 100 100 100 100 2.1-3.8 2.4/9992=98...(13) HE3 TRP 16 - HZ PHE 99 far 0 100 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 11103 from cnoeabs.peaks (0.28, 3.77, 62.23 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.88: QG1 VAL 21 + HA TRP 80 OK 88 88 100 100 4.7-5.0 11273/3.0=72...(10) QG2 VAL 76 - HA TRP 80 far 0 99 0 - 7.0-7.7 HG2 LYS 98 - HA TRP 80 far 0 70 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 11105 from cnoeabs.peaks (6.85, 3.12, 39.70 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 104 + HB3 PHE 99 OK 99 99 100 100 3.2-4.8 10845/2.7=97, 11116=96...(10) Violated in 0 structures by 0.00 A. Peak 11106 from cnoeabs.peaks (6.85, 7.31, 132.56 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 104 + QD PHE 99 OK 99 99 100 100 2.1-3.1 11116/2.7=55...(13) Violated in 0 structures by 0.00 A. Peak 11108 from cnoeabs.peaks (3.66, 6.93, 128.33 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 79 + HZ PHE 99 OK 99 99 100 100 2.5-3.6 9992=99, 1.8/10849=98...(12) HD3 PRO 100 - HZ PHE 99 far 0 75 0 - 7.6-7.9 HA GLN 96 - HZ PHE 99 far 0 59 0 - 8.0-9.6 HA LEU 83 - HZ PHE 99 far 0 77 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 11109 from cnoeabs.peaks (3.77, 6.93, 128.33 ppm; 5.57 A): 1 out of 3 assignments used, quality = 0.91: HB2 PHE 79 + HZ PHE 99 OK 91 91 100 100 2.0-2.3 1.8/9992=99, 8517=84...(15) HA TRP 80 - HZ PHE 99 far 0 100 0 - 6.4-7.5 HA3 GLY 97 - HZ PHE 99 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 11110 from cnoeabs.peaks (2.26, 6.93, 128.33 ppm; 5.04 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + HZ PHE 99 OK 99 100 100 100 3.3-4.2 10501/10984=75...(17) HB3 GLU 75 + HZ PHE 99 OK 99 99 100 99 2.7-3.8 ~9945=49, 10851/2.2=39...(16) HB3 GLN 72 - HZ PHE 99 far 0 96 0 - 8.5-9.4 HG3 GLU 101 - HZ PHE 99 far 0 92 0 - 9.1-10.2 HG2 GLN 72 - HZ PHE 99 far 0 75 0 - 9.1-9.7 HG2 GLN 96 - HZ PHE 99 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 11111 from cnoeabs.peaks (3.48, 7.05, 130.40 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: HB2 SER 38 + QE PHE 40 OK 86 89 100 96 2.7-3.9 8271=69, 1.8/8272=50...(7) HA ALA 95 + QE PHE 99 OK 85 99 95 90 3.5-4.7 8521/2.2=51, ~10856=46...(5) HA LEU 51 + QE PHE 40 OK 84 84 100 100 2.4-3.1 1445/8156=80...(21) HA VAL 76 + QE PHE 99 OK 63 63 100 100 2.3-3.0 9922=61, 10704/2.2=56...(21) HB3 TRP 80 - QE PHE 99 far 0 99 0 - 6.2-6.8 HA GLN 49 - QE PHE 40 far 0 67 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 11112 from cnoeabs.peaks (2.26, 7.05, 130.40 ppm; 4.31 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 96 97 100 99 2.2-3.2 3.0/9945=50...(14) HB3 GLU 75 + QE PHE 99 OK 95 97 100 98 2.0-2.5 3.0/9945=50, 10499=33...(14) HG3 GLU 54 + QE PHE 40 OK 89 89 100 100 3.6-4.2 8337/2.2=88, 1.8/9946=85...(12) HB3 GLN 72 - QE PHE 99 far 0 90 0 - 6.4-7.3 HG3 GLU 101 - QE PHE 99 far 0 83 0 - 6.7-7.8 HG2 GLN 96 - QE PHE 99 far 0 99 0 - 7.3-9.1 HG2 GLN 72 - QE PHE 99 far 0 63 0 - 7.4-8.1 HG2 GLU 101 - QE PHE 99 far 0 85 0 - 8.3-9.4 HB3 GLN 49 - QE PHE 40 far 0 88 0 - 8.8-9.1 HG3 GLU 94 - QE PHE 99 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 11113 from cnoeabs.peaks (0.28, 7.05, 130.40 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 76 + QE PHE 99 OK 99 99 100 100 3.0-3.4 10984/2.2=97...(20) HG2 LYS 98 + QE PHE 99 OK 66 69 95 100 3.3-5.5 ~10148=61, ~10162=58...(15) QG1 VAL 21 - QE PHE 99 far 0 88 0 - 6.9-7.4 QG1 VAL 21 - QE PHE 40 far 0 74 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 11114 from cnoeabs.peaks (0.27, 6.93, 128.33 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 76 + HZ PHE 99 OK 93 93 100 100 3.5-4.3 10984=93, 2.1/10985=84...(15) HG2 LYS 98 + HZ PHE 99 OK 69 88 85 93 3.4-6.1 10769/2.2=34, ~10919=29...(8) QG1 VAL 21 - HZ PHE 99 far 0 69 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 11115 from cnoeabs.peaks (0.28, 3.12, 39.70 ppm; 5.87 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 76 + HB3 PHE 99 OK 99 99 100 100 2.8-3.1 10168/2.7=92...(14) HG2 LYS 98 - HB3 PHE 99 far 0 69 0 - 6.2-7.9 QG1 VAL 21 - HB3 PHE 99 far 0 88 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 11116 from cnoeabs.peaks (3.10, 6.85, 128.55 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 99 + HZ PHE 104 OK 88 88 100 100 3.2-4.8 2.7/10845=90...(10) HB2 TRP 16 - HZ PHE 104 far 0 66 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 11117 from cnoeabs.peaks (3.01, 6.85, 128.55 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.92: HB2 PHE 99 + HZ PHE 104 OK 92 92 100 100 2.3-3.8 2.7/10845=95...(7) Violated in 0 structures by 0.00 A. Peak 11118 from cnoeabs.peaks (0.84, 6.85, 128.55 ppm; 5.41 A): 1 out of 8 assignments used, quality = 0.93: QG2 VAL 102 + HZ PHE 104 OK 93 93 100 100 3.7-4.4 11147=89, 10211/10504=87...(14) QG2 ILE 23 - HZ PHE 104 far 0 56 0 - 5.9-7.0 HD2 LYS 98 - HZ PHE 104 far 0 70 0 - 6.4-9.5 QG1 VAL 103 - HZ PHE 104 far 0 63 0 - 7.3-8.2 QD1 LEU 12 - HZ PHE 104 far 0 91 0 - 7.4-8.3 QG2 ILE 11 - HZ PHE 104 far 0 89 0 - 8.7-9.7 HG LEU 15 - HZ PHE 104 far 0 93 0 - 9.7-10.8 QG2 VAL 25 - HZ PHE 104 far 0 91 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 11119 from cnoeabs.peaks (0.91, 6.85, 128.55 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.86: QG1 VAL 76 + HZ PHE 104 OK 68 68 100 100 2.0-3.2 2.1/10504=96, 9918=77...(9) QG1 VAL 14 + HZ PHE 104 OK 55 56 100 99 2.8-4.2 ~8817=84, 11228/2.2=65...(7) QG2 VAL 103 - HZ PHE 104 far 0 84 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 11120 from cnoeabs.peaks (-0.02, 6.85, 128.55 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 95 + HZ PHE 104 OK 93 93 100 100 2.5-4.0 10131=98, 11231/3.8=62...(8) HB VAL 21 - HZ PHE 104 far 0 93 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 11121 from cnoeabs.peaks (0.28, 6.85, 128.55 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.90: QG2 VAL 76 + HZ PHE 104 OK 90 90 100 100 2.5-3.3 2.1/9918=98, 10504=95...(12) HG2 LYS 98 - HZ PHE 104 far 0 63 0 - 6.6-9.2 QG1 VAL 21 - HZ PHE 104 far 0 74 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 11123 from cnoeabs.peaks (3.05, 7.30, 131.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.62: HB2 PHE 99 + QE PHE 104 OK 62 62 100 100 2.0-2.7 ~10845=79, ~11116=75...(14) HB2 PHE 99 - QE PHE 79 far 0 73 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 11125 from cnoeabs.peaks (8.41, 0.58, 13.39 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.99: H TRP 48 + QD1 ILE 77 OK 99 100 100 99 2.7-3.1 3.6/10789=59...(8) H ASN 78 - QD1 ILE 77 far 0 57 0 - 4.6-4.8 H ALA 73 - QD1 ILE 77 far 0 73 0 - 5.5-5.7 H ASP 53 - QD1 ILE 77 far 0 81 0 - 8.5-9.5 H VAL 103 - QD1 ILE 77 far 0 59 0 - 9.6-10.3 H LEU 55 - QD1 ILE 77 far 0 77 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 11126 from cnoeabs.peaks (3.54, 0.50, 29.37 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.99: HA THR 74 + HG12 ILE 77 OK 99 99 100 100 5.3-5.5 8497/2.1=99, 2338/3.0=98...(8) HA VAL 76 - HG12 ILE 77 far 0 96 0 - 6.2-6.4 HA PRO 43 - HG12 ILE 77 far 0 91 0 - 7.2-7.6 HD2 PRO 43 - HG12 ILE 77 far 0 100 0 - 9.5-9.6 Violated in 0 structures by 0.00 A. Peak 11127 from cnoeabs.peaks (3.54, 1.57, 29.37 ppm; 5.13 A): 3 out of 7 assignments used, quality = 1.00: HA THR 74 + HG13 ILE 77 OK 100 100 100 100 3.9-4.2 8497/2.1=98, 2338/3.0=91...(8) HA ILE 67 + HB2 ARG 66 OK 64 64 100 99 4.8-4.9 ~6875=64, ~2051=62...(10) HA GLU 56 + HB2 ARG 66 OK 34 78 45 97 5.0-5.5 9526/3.4=76, 9525/3.4=74...(6) HA GLU 56 - HB3 LYS 58 far 9 63 15 - 5.2-5.4 HA VAL 76 - HG13 ILE 77 far 5 91 5 - 5.2-5.4 HB3 TRP 60 - HB3 LYS 58 far 0 36 0 - 6.6-6.7 HA PRO 43 - HG13 ILE 77 far 0 84 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 11129 from cnoeabs.peaks (6.88, 3.86, 49.50 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.93: HH2 TRP 80 + HD3 PRO 43 OK 93 100 100 93 2.9-3.7 2.4/9248=54, 9247/1.8=52...(7) QD PHE 41 - HD3 PRO 43 far 0 90 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 11130 from cnoeabs.peaks (6.83, 3.53, 49.50 ppm; 5.51 A increased from 5.18 A): 2 out of 2 assignments used, quality = 0.99: HD1 TRP 42 + HD2 PRO 43 OK 99 100 100 99 5.1-5.2 8563/1.8=95, 10713=51...(5) HZ2 TRP 80 + HD2 PRO 43 OK 27 90 30 99 5.2-6.0 ~11129=73, 2.5/10725=64...(7) Violated in 0 structures by 0.00 A. Peak 11131 from cnoeabs.peaks (3.77, 1.35, 26.27 ppm; 5.55 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 80 + HG LEU 83 OK 100 100 100 100 2.2-2.6 10004/2.1=100, 9998=100...(10) HB2 PHE 79 - HG LEU 83 far 0 90 0 - 5.7-6.3 HA LYS 84 - HG LEU 83 far 0 61 0 - 6.1-6.3 HB3 TRP 16 - HG LEU 83 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 11132 from cnoeabs.peaks (3.77, 1.24, 40.25 ppm; 5.25 A): 2 out of 3 assignments used, quality = 1.00: HA TRP 80 + HB2 LEU 83 OK 100 100 100 100 4.5-5.2 9999=100, 9997/1.8=94...(7) HA LYS 84 + HB2 LEU 83 OK 61 61 100 99 4.8-4.9 ~10558=64, ~7449=44...(10) HB2 PHE 79 - HB2 LEU 83 far 0 90 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 11136 from cnoeabs.peaks (3.65, 2.18, 33.17 ppm; 5.78 A): 2 out of 6 assignments used, quality = 1.00: HB3 SER 34 + HG3 GLN 27 OK 100 100 100 100 3.0-3.1 8557/1.8=100, 9125=98...(10) HD3 PRO 100 + HB VAL 102 OK 56 88 70 91 5.7-6.4 4.8/9007=60...(3) HA2 GLY 97 - HB VAL 102 far 0 92 0 - 8.2-9.0 HB2 SER 9 - HG3 GLN 27 far 0 100 0 - 8.4-9.1 HB3 PHE 79 - HB VAL 102 far 0 91 0 - 8.6-9.2 HB3 SER 9 - HG3 GLN 27 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 11138 from cnoeabs.peaks (2.63, 7.25, 130.98 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.98: HB3 ASP 65 + QE PHE 10 OK 89 89 100 100 3.3-4.4 ~8423=90, 8373/8383=78...(12) HB3 PHE 10 + QE PHE 10 OK 79 79 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 11139 from cnoeabs.peaks (2.96, 7.25, 130.98 ppm; 6.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 TRP 60 - QE PHE 10 far 0 100 0 - 7.6-7.9 Violated in 20 structures by 1.76 A. Peak 11140 from cnoeabs.peaks (3.64, 7.25, 130.98 ppm; 6.00 A increased from 5.63 A): 1 out of 4 assignments used, quality = 0.34: HB3 SER 9 + QE PHE 10 OK 34 98 35 99 6.0-6.7 ~8697=74, 4.3/8726=70...(6) HB2 SER 9 - QE PHE 10 far 0 98 0 - 6.1-6.6 HA GLU 63 - QE PHE 10 far 0 64 0 - 7.7-8.4 HB3 SER 34 - QE PHE 10 far 0 95 0 - 8.1-8.4 Violated in 19 structures by 0.26 A. Peak 11141 from cnoeabs.peaks (2.02, 2.94, 40.59 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: QE MET 92 + HB3 PHE 104 OK 96 96 100 100 1.9-2.5 11020/2.5=95...(7) QE MET 92 + HB2 PHE 104 OK 95 96 100 100 2.0-3.1 11020/2.5=95...(7) HB ILE 90 - HB3 ASP 82 far 0 59 0 - 9.3-11.9 HB3 PRO 100 - HB2 PHE 104 far 0 82 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 11142 from cnoeabs.peaks (0.92, 7.17, 131.44 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.99: QG1 VAL 76 + QD PHE 104 OK 84 86 100 98 4.3-5.0 9918/3.8=81, 9916/2.2=59...(6) QG2 VAL 103 + QD PHE 104 OK 80 81 100 100 4.8-5.3 3.2/10729=87, ~10725=62...(7) QG1 VAL 14 + QD PHE 104 OK 76 76 100 100 2.9-3.7 ~8817=84, 10244/3.7=84...(12) HB2 LEU 15 - QD PHE 104 far 0 59 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 11143 from cnoeabs.peaks (4.95, 3.81, 64.55 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.88: HA LEU 15 + HB3 SER 105 OK 88 100 100 88 2.8-4.1 4.3/10253=51...(4) HA LEU 15 - HB2 SER 105 far 15 100 15 - 4.1-5.5 Violated in 0 structures by 0.00 A. Peak 11144 from cnoeabs.peaks (3.82, 0.84, 25.81 ppm; 6.00 A): 3 out of 8 assignments used, quality = 1.00: HB3 SER 105 + HG LEU 15 OK 100 100 100 100 2.6-3.7 8535/2.1=99, 10253=98...(6) HB2 SER 105 + HG LEU 15 OK 100 100 100 100 3.9-5.3 1.8/10253=99, ~8535=84...(6) HB3 TRP 16 + HG LEU 15 OK 40 59 85 80 5.6-6.2 4.0/6161=79 HB3 SER 107 - HG LEU 15 far 11 75 15 - 4.5-13.0 HB3 SER 107 - QD1 LEU 17 far 0 74 0 - 6.4-16.2 HB3 TRP 16 - QD1 LEU 17 far 0 58 0 - 6.8-7.5 HB3 SER 105 - QD1 LEU 17 far 0 99 0 - 7.6-8.7 HB2 SER 105 - QD1 LEU 17 far 0 99 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 11145 from cnoeabs.peaks (7.00, 1.38, 26.78 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.81: QE PHE 41 + HG LEU 17 OK 81 81 100 100 3.8-4.9 11146/2.1=96, ~474=77...(11) HE21 GLN 72 - HG13 ILE 11 far 0 24 0 - 8.2-8.5 HD2 HIS 7 - HG13 ILE 11 far 0 23 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 11146 from cnoeabs.peaks (7.00, 0.84, 25.77 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.67: QE PHE 41 + QD1 LEU 17 OK 67 68 100 99 1.9-2.2 2.2/474=81, 2.2/10938=64...(11) QE PHE 41 - HG LEU 15 far 0 67 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 11147 from cnoeabs.peaks (6.87, 0.84, 22.53 ppm; 4.41 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.77: HZ PHE 104 + QG2 VAL 102 OK 77 77 100 100 3.7-4.4 ~9012=53, 10504/8503=50...(14) QD PHE 41 - QD2 LEU 17 far 0 81 0 - 4.7-5.9 HH2 TRP 80 - QD2 LEU 17 far 0 100 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 11148 from cnoeabs.peaks (0.82, 0.31, 20.01 ppm; 3.92 A): 1 out of 11 assignments used, quality = 0.94: QG2 ILE 23 + QG1 VAL 21 OK 94 95 100 99 3.5-3.7 8141=88, 11149/2.1=85...(9) QD1 LEU 17 - QG1 VAL 21 far 0 96 0 - 4.7-5.4 QD2 LEU 17 - QG1 VAL 21 far 0 88 0 - 6.6-6.8 HB2 LYS 84 - QG1 VAL 21 far 0 94 0 - 6.9-8.7 QD1 LEU 12 - QG1 VAL 21 far 0 84 0 - 7.4-7.8 QG2 VAL 102 - QG1 VAL 21 far 0 93 0 - 7.8-8.3 HG LEU 15 - QG1 VAL 21 far 0 91 0 - 8.2-8.4 QD1 LEU 109 - QG1 VAL 21 far 0 91 0 - 8.5-16.8 QG2 VAL 25 - QG1 VAL 21 far 0 82 0 - 8.9-9.1 QG2 ILE 90 - QG1 VAL 21 far 0 59 0 - 8.9-10.2 QD1 LEU 51 - QG1 VAL 21 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 11149 from cnoeabs.peaks (0.81, 0.70, 22.15 ppm; 3.21 A increased from 2.71 A): 1 out of 11 assignments used, quality = 0.88: QG2 ILE 23 + QG2 VAL 21 OK 88 99 100 89 2.7-3.2 8141/2.1=49...(7) QD1 LEU 17 - QG2 VAL 21 far 0 88 0 - 4.3-5.3 QD2 LEU 17 - QG2 VAL 21 far 0 77 0 - 5.8-6.3 HG LEU 15 - QG2 VAL 21 far 0 81 0 - 5.9-6.2 QD1 LEU 12 - QG2 VAL 21 far 0 71 0 - 6.3-6.9 QG2 VAL 102 - QG2 VAL 21 far 0 84 0 - 6.6-7.0 QD1 LEU 109 - QG2 VAL 21 far 0 81 0 - 7.3-14.8 QG2 VAL 25 - QG2 VAL 21 far 0 70 0 - 8.0-8.3 QG2 ILE 90 - QG2 VAL 21 far 0 73 0 - 8.9-9.9 HB2 LYS 84 - QG2 VAL 21 far 0 85 0 - 9.0-10.8 QG2 ILE 11 - QG2 VAL 21 far 0 61 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 11150 from cnoeabs.peaks (2.41, 0.13, 21.17 ppm; 4.93 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.84: HB2 PHE 41 + QB ALA 22 OK 84 84 100 100 4.4-4.7 2.5/8135=95, 3.0/8132=87...(8) HB3 ASN 20 - QB ALA 22 far 0 63 0 - 5.1-6.0 HG2 GLN 50 - QB ALA 22 far 0 93 0 - 9.1-9.5 HG2 GLN 19 - QB ALA 22 far 0 96 0 - 9.5-11.4 HG3 GLN 19 - QB ALA 22 far 0 96 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 11151 from cnoeabs.peaks (6.98, 0.13, 21.17 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 41 + QB ALA 22 OK 98 99 100 99 3.1-3.6 2.2/8135=74...(12) HD22 ASN 108 - QB ALA 22 far 0 90 0 - 7.6-16.1 Violated in 0 structures by 0.00 A. Peak 11152 from cnoeabs.peaks (6.82, 0.13, 21.17 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.95: HZ PHE 41 + QB ALA 22 OK 95 96 100 99 3.7-4.2 2.2/11151=82...(8) HD1 TRP 42 - QB ALA 22 far 0 99 0 - 5.2-5.5 HZ2 TRP 80 - QB ALA 22 far 0 99 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 11153 from cnoeabs.peaks (1.49, 0.75, 13.70 ppm; 2.75 A): 1 out of 12 assignments used, quality = 0.69: QB ALA 73 + QD1 ILE 23 OK 69 75 100 92 2.6-2.7 8493=68, 8495/8144=32...(10) HB3 LEU 51 - QD1 ILE 23 far 0 99 0 - 3.2-3.9 HG LEU 12 - QD1 ILE 23 far 0 70 0 - 4.8-5.2 HB ILE 77 - QD1 ILE 23 far 0 71 0 - 4.9-5.3 HD3 LYS 13 - QD1 ILE 11 far 0 89 0 - 4.9-5.2 HD2 LYS 13 - QD1 ILE 11 far 0 89 0 - 6.1-6.6 QB ALA 45 - QD1 ILE 23 far 0 84 0 - 6.3-6.5 HB2 LEU 36 - QD1 ILE 11 far 0 58 0 - 6.9-7.2 HG LEU 12 - QD1 ILE 11 far 0 62 0 - 7.9-8.0 HB2 LEU 109 - QD1 ILE 11 far 0 88 0 - 9.2-21.7 QB ALA 73 - QD1 ILE 11 far 0 68 0 - 9.3-9.6 HD2 LYS 13 - QD1 ILE 23 far 0 96 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 11154 from cnoeabs.peaks (8.40, 0.80, 17.01 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: H TRP 48 - QG2 ILE 23 far 0 94 0 - 4.8-5.1 H ALA 73 - QG2 ILE 23 far 0 96 0 - 5.9-6.3 H VAL 103 - QG2 ILE 23 far 0 90 0 - 7.1-7.6 H ASP 53 - QG2 ILE 23 far 0 99 0 - 9.8-10.8 Violated in 20 structures by 0.65 A. Peak 11155 from cnoeabs.peaks (0.76, 1.98, 31.91 ppm; 3.71 A): 3 out of 18 assignments used, quality = 0.96: QG1 VAL 29 + HB2 LYS 31 OK 78 100 85 92 3.1-4.6 8197=86, 8210/6404=42 QD2 LEU 36 + HB3 GLN 27 OK 58 58 100 100 2.2-2.4 2.1/8253=57...(23) QD2 LEU 36 + HB2 GLN 27 OK 57 58 100 99 3.4-3.6 ~8253=37, 9000/4.0=32...(22) QG2 VAL 29 - HB2 GLN 27 far 0 59 0 - 4.1-4.1 QG2 VAL 29 - HB2 LYS 31 far 0 73 0 - 4.5-5.7 QG2 VAL 29 - HB3 GLN 27 far 0 60 0 - 5.0-5.0 QG1 VAL 29 - HB2 GLN 27 far 0 89 0 - 6.0-6.0 QG2 ILE 28 - HB2 GLN 27 far 0 71 0 - 6.0-6.0 QG2 ILE 28 - HB2 LYS 31 far 0 85 0 - 6.6-7.2 QD1 ILE 11 - HB2 GLN 27 far 0 87 0 - 6.6-6.7 QD1 ILE 11 - HB3 GLN 27 far 0 87 0 - 6.7-6.9 QG2 ILE 28 - HB3 GLN 27 far 0 71 0 - 7.0-7.0 QG1 VAL 29 - HB3 GLN 27 far 0 89 0 - 7.1-7.1 QG2 VAL 69 - HB3 GLN 27 far 0 75 0 - 7.5-7.7 QG2 VAL 69 - HB2 GLN 27 far 0 75 0 - 8.0-8.3 HB3 LEU 55 - HB3 GLN 27 far 0 85 0 - 8.3-8.8 HB3 LEU 55 - HB2 GLN 27 far 0 85 0 - 9.1-9.7 QD1 ILE 11 - HB2 LYS 31 far 0 99 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 11156 from cnoeabs.peaks (0.71, 1.98, 31.91 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.41: QG1 VAL 29 + HB2 LYS 31 OK 41 63 85 75 3.1-4.6 8197=62, 8210/6404=35 QG2 VAL 29 - HB2 GLN 27 far 0 86 0 - 4.1-4.1 QG2 VAL 29 - HB2 LYS 31 far 0 99 0 - 4.5-5.7 QG2 VAL 29 - HB3 GLN 27 far 0 87 0 - 5.0-5.0 QG1 VAL 29 - HB2 GLN 27 far 0 51 0 - 6.0-6.0 QD1 ILE 28 - HB2 GLN 27 far 0 58 0 - 6.5-6.5 QG1 VAL 29 - HB3 GLN 27 far 0 51 0 - 7.1-7.1 QD1 ILE 28 - HB3 GLN 27 far 0 58 0 - 7.2-7.2 QD1 ILE 28 - HB2 LYS 31 far 0 71 0 - 9.1-9.8 Violated in 3 structures by 0.10 A. Peak 11157 from cnoeabs.peaks (3.85, 1.64, 31.96 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 43 + HB3 PRO 43 OK 98 98 100 100 3.0-3.0 3.0=100 HA3 GLY 32 + HB3 LYS 31 OK 69 69 100 100 4.8-6.0 6413/4.6=90, ~6404=78...(7) HA GLN 81 - HB3 PRO 43 far 0 98 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 11158 from cnoeabs.peaks (1.92, 0.58, 31.96 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 43 + HB2 PRO 43 OK 99 99 100 100 2.7-2.7 2.3=100 HB3 ARG 44 - HB2 PRO 43 far 0 77 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 11159 from cnoeabs.peaks (1.50, 0.58, 31.96 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.95: HG2 PRO 43 + HB2 PRO 43 OK 95 95 100 100 2.3-2.3 2.3=100 QB ALA 45 - HB2 PRO 43 far 0 79 0 - 6.7-6.7 HB3 LYS 84 - HB2 PRO 43 far 0 91 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 11160 from cnoeabs.peaks (1.72, 1.11, 26.59 ppm; 5.43 A): 2 out of 5 assignments used, quality = 0.96: HG LEU 55 + HG LEU 51 OK 93 93 100 100 3.0-3.7 2.1/8349=100, ~8471=90...(12) HB VAL 25 + HG LEU 51 OK 42 95 45 98 5.2-5.8 ~10911=74, 668/2.1=41...(9) HG12 ILE 23 - HG LEU 51 far 0 100 0 - 6.3-6.9 HB3 ARG 66 - HG LEU 51 far 0 99 0 - 7.0-7.4 HB3 LEU 36 - HG LEU 51 far 0 90 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 11161 from cnoeabs.peaks (1.11, 1.74, 25.56 ppm; 4.50 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 51 + HG LEU 55 OK 100 100 100 100 3.0-3.7 8349/2.1=97...(11) HB2 LEU 51 + HG12 ILE 23 OK 77 77 100 100 3.7-4.4 9398/2.1=80, ~9399=55...(11) HB2 LEU 51 - HG LEU 55 far 0 99 0 - 5.3-5.7 QD1 LEU 36 - HG LEU 55 far 0 63 0 - 6.0-6.4 HG LEU 51 - HG12 ILE 23 far 0 80 0 - 6.3-6.9 HG3 ARG 66 - HG LEU 55 far 0 93 0 - 7.1-7.6 HB VAL 14 - HG12 ILE 23 far 0 77 0 - 8.4-8.8 HG3 LYS 13 - HG12 ILE 23 far 0 45 0 - 8.5-9.3 HG2 LYS 13 - HG12 ILE 23 far 0 45 0 - 9.1-9.7 QG2 THR 8 - HG LEU 55 far 0 79 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 11162 from cnoeabs.peaks (3.67, 2.79, 42.68 ppm; 5.87 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 63 + HD2 ARG 66 OK 100 100 100 100 2.8-4.6 2042/3.4=91...(8) HA LEU 55 - HD2 ARG 66 poor 17 70 25 - 5.5-7.1 Violated in 0 structures by 0.00 A. Peak 11163 from cnoeabs.peaks (3.67, 1.13, 28.16 ppm; 5.33 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 63 + HG3 ARG 66 OK 100 100 100 100 2.5-3.2 2042/2.9=88...(8) HB3 PHE 79 - HD3 LYS 98 far 0 54 0 - 5.7-7.5 HA2 GLY 97 - HD3 LYS 98 far 0 54 0 - 6.8-7.9 HA GLN 96 - HD3 LYS 98 far 0 44 0 - 7.1-8.6 HA LEU 55 - HG3 ARG 66 far 0 70 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 11164 from cnoeabs.peaks (0.78, 1.13, 28.16 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.92: QD1 ILE 67 + HG3 ARG 66 OK 92 92 100 100 2.9-3.5 11165/1.8=94, 8428=92...(14) QG2 VAL 69 - HG3 ARG 66 far 0 100 0 - 4.8-5.1 HB3 LEU 55 - HG3 ARG 66 far 0 98 0 - 5.2-5.6 HG2 LYS 52 - HG3 ARG 66 far 0 98 0 - 7.2-10.0 QD2 LEU 36 - HG3 ARG 66 far 0 99 0 - 8.1-8.4 QG2 ILE 90 - HD3 LYS 98 far 0 55 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 11165 from cnoeabs.peaks (0.78, 1.29, 28.16 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.92: QD1 ILE 67 + HG2 ARG 66 OK 92 92 100 100 2.6-2.8 11166=92, 8428/1.8=66...(13) QG2 VAL 69 - HG2 ARG 66 far 0 100 0 - 4.4-4.7 HB3 LEU 55 - HG2 ARG 66 far 0 98 0 - 4.9-5.4 HG2 LYS 52 - HG2 ARG 66 far 0 98 0 - 5.5-8.6 QD2 LEU 36 - HG2 ARG 66 far 0 99 0 - 8.1-8.5 QD1 ILE 23 - HG2 ARG 66 far 0 82 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 11166 from cnoeabs.peaks (1.30, 0.80, 12.36 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.97: HG2 ARG 66 + QD1 ILE 67 OK 97 100 100 97 2.6-2.8 11165=62, 1.8/8428=55...(13) HB ILE 61 - QD1 ILE 67 far 0 85 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 11167 from cnoeabs.peaks (0.85, 1.97, 31.29 ppm; 2.91 A): 3 out of 20 assignments used, quality = 0.83: QG1 VAL 69 + HB VAL 69 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 VAL 25 + HB VAL 69 OK 34 100 70 48 2.8-3.2 2.1/11168=28, 8077=27 QD1 LEU 12 + HB VAL 69 OK 34 99 50 67 2.8-3.3 8077=34, ~11219=16...(7) QD1 LEU 51 - HB VAL 69 far 0 100 0 - 3.9-4.3 QG2 VAL 6 - HB2 GLN 27 far 0 73 0 - 6.1-7.5 QG1 VAL 6 - HB2 GLN 27 far 0 77 0 - 6.2-8.5 QG2 VAL 102 - HB VAL 69 far 0 96 0 - 6.6-6.9 QG2 ILE 11 - HB VAL 69 far 0 100 0 - 6.6-6.9 QG1 VAL 69 - HB3 GLN 27 far 0 42 0 - 6.7-6.9 QG2 VAL 25 - HB3 GLN 27 far 0 78 0 - 7.0-7.2 QG1 VAL 69 - HB2 GLN 27 far 0 42 0 - 7.1-7.3 QG2 VAL 6 - HB3 GLN 27 far 0 72 0 - 7.3-8.9 QG1 VAL 6 - HB3 GLN 27 far 0 76 0 - 7.3-9.7 QD1 LEU 51 - HB3 GLN 27 far 0 79 0 - 7.5-7.9 QG2 VAL 25 - HB2 GLN 27 far 0 79 0 - 8.1-8.3 QG2 ILE 11 - HB3 GLN 27 far 0 79 0 - 8.2-8.2 QG2 ILE 11 - HB2 GLN 27 far 0 80 0 - 8.3-8.3 QD1 LEU 51 - HB2 GLN 27 far 0 80 0 - 8.7-9.1 QD1 LEU 12 - HB3 GLN 27 far 0 78 0 - 9.0-9.5 QD1 LEU 12 - HB2 GLN 27 far 0 78 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 11168 from cnoeabs.peaks (1.00, 1.97, 31.29 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.60: QG1 VAL 25 + HB VAL 69 OK 60 90 100 67 2.9-3.6 8952=41, 2.1/8077=33 QG1 VAL 25 - HB3 GLN 27 poor 13 65 20 - 4.4-4.7 QG1 VAL 25 - HB2 GLN 27 far 0 66 0 - 5.5-5.7 QG2 THR 37 - HB3 GLN 27 far 0 80 0 - 5.7-5.9 QG2 THR 33 - HB2 GLN 27 far 0 68 0 - 6.0-6.1 QG2 THR 37 - HB VAL 69 far 0 100 0 - 6.3-6.7 QG2 THR 33 - HB3 GLN 27 far 0 68 0 - 6.4-6.5 QG2 THR 37 - HB2 GLN 27 far 0 80 0 - 7.1-7.3 QG2 THR 74 - HB VAL 69 far 0 68 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 11169 from cnoeabs.peaks (0.49, 0.78, 22.09 ppm; 3.27 A increased from 2.75 A): 1 out of 3 assignments used, quality = 0.83: QD2 LEU 51 + QG2 VAL 69 OK 83 99 100 84 2.9-3.3 2.1/10474=49...(4) HB2 LYS 52 - QG2 VAL 69 far 0 97 0 - 6.3-7.7 QG2 VAL 14 - QG2 VAL 69 far 0 96 0 - 7.8-8.1 Violated in 1 structures by 0.00 A. Peak 11172 from cnoeabs.peaks (3.45, 7.30, 119.89 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.90: HB3 TRP 80 + HE3 TRP 80 OK 90 90 100 100 2.5-2.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 11173 from cnoeabs.peaks (1.51, 3.86, 57.93 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.92: HB3 LYS 84 + HA GLN 81 OK 92 99 95 97 2.9-4.5 11178=89, 1.8/11174=64...(5) HG2 PRO 43 - HA GLN 81 far 0 77 0 - 8.4-9.6 HD2 LYS 88 - HA GLN 81 far 0 99 0 - 8.5-9.3 HD3 LYS 88 - HA GLN 81 far 0 99 0 - 9.8-11.1 Violated in 1 structures by 0.01 A. Peak 11174 from cnoeabs.peaks (0.85, 3.86, 57.93 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.97: HB2 LYS 84 + HA GLN 81 OK 97 99 100 97 2.7-4.7 1.8/11173=90, 11179=57...(4) Violated in 0 structures by 0.00 A. Peak 11175 from cnoeabs.peaks (1.70, 1.56, 40.25 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.98: HB3 LYS 88 + HB3 LEU 83 OK 98 98 100 100 3.6-4.4 10073/3.1=92...(13) Violated in 0 structures by 0.00 A. Peak 11176 from cnoeabs.peaks (1.67, 1.24, 40.25 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.93: HB3 LYS 88 + HB2 LEU 83 OK 93 93 100 100 2.0-2.8 10565/3.1=90...(13) Violated in 0 structures by 0.00 A. Peak 11178 from cnoeabs.peaks (3.87, 1.52, 30.09 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.94: HA GLN 81 + HB3 LYS 84 OK 94 99 95 100 2.9-4.5 11173=99, 11174/1.8=68...(4) HA ILE 61 - HB3 LYS 58 far 0 34 0 - 4.6-4.7 HD3 PRO 43 - HB3 LYS 84 far 0 99 0 - 7.3-8.8 Violated in 1 structures by 0.01 A. Peak 11179 from cnoeabs.peaks (3.86, 0.84, 30.09 ppm; 5.69 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 81 + HB2 LYS 84 OK 100 100 100 100 2.7-4.7 11173/1.8=100, 11174=99...(4) HD3 PRO 43 - HB2 LYS 84 far 0 100 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 11180 from cnoeabs.peaks (0.74, 1.52, 30.09 ppm; 4.73 A increased from 4.20 A): 1 out of 1 assignment used, quality = 0.21: HB3 LEU 55 + HB3 LYS 58 OK 21 30 100 70 4.3-4.6 ~9563=36, ~9564=33...(5) Violated in 0 structures by 0.00 A. Peak 11181 from cnoeabs.peaks (0.87, 1.52, 30.09 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.73: HB2 LYS 84 + HB3 LYS 84 OK 73 73 100 100 1.8-1.8 1.8=100 QD1 LEU 51 - HB3 LYS 58 far 0 45 0 - 7.5-7.9 QG2 VAL 6 - HB3 LYS 58 far 0 30 0 - 7.5-12.1 QG1 VAL 6 - HB3 LYS 58 far 0 35 0 - 8.4-11.4 QG2 VAL 25 - HB3 LYS 58 far 0 38 0 - 8.7-9.3 QG1 VAL 69 - HB3 LYS 58 far 0 39 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 11182 from cnoeabs.peaks (0.76, 2.69, 41.89 ppm; 4.53 A): 2 out of 8 assignments used, quality = 0.64: QG2 VAL 69 + HB3 PHE 10 OK 46 46 100 100 4.0-4.2 9806/1.8=72, ~8453=69...(8) QD2 LEU 36 + HB3 PHE 10 OK 34 34 100 99 3.7-4.0 8238/2.5=66, ~8241=48...(10) QD1 ILE 11 - HB3 PHE 10 far 0 55 0 - 6.0-6.0 HB3 LEU 55 - HB3 PHE 10 far 0 53 0 - 7.2-7.8 QG2 ILE 28 - HB3 PHE 10 far 0 43 0 - 7.3-7.4 QG2 VAL 29 - HB3 PHE 10 far 0 33 0 - 8.4-8.5 QD1 ILE 23 - HB3 PHE 10 far 0 56 0 - 9.4-9.8 QG2 ILE 90 - HE2 LYS 84 far 0 88 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 11183 from cnoeabs.peaks (0.76, 1.21, 27.31 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: QG2 ILE 90 - HG2 LYS 84 far 0 92 0 - 8.3-11.8 QG2 ILE 90 - HD2 LYS 84 far 0 84 0 - 8.5-11.2 Violated in 20 structures by 4.88 A. Peak 11184 from cnoeabs.peaks (7.53, 0.66, 13.00 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: H ALA 95 + QD1 ILE 90 OK 100 100 100 100 2.3-3.6 10121=90, 2.9/8522=88...(8) H LEU 83 - QD1 ILE 90 far 0 99 0 - 5.3-7.1 H GLN 86 - QD1 ILE 90 far 0 82 0 - 7.6-9.7 HZ2 TRP 42 - QD1 ILE 90 far 0 87 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 11185 from cnoeabs.peaks (7.41, 1.87, 28.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.93: H GLY 97 + HB3 GLN 96 OK 93 93 100 100 2.6-3.1 4.1=100 HZ3 TRP 16 - HB3 GLN 96 far 0 68 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 11186 from cnoeabs.peaks (7.40, 1.72, 28.40 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.90: H GLY 97 + HB2 GLN 96 OK 90 90 100 100 2.6-4.1 4.1=100 HZ3 TRP 16 - HB2 GLN 96 far 0 61 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 11188 from cnoeabs.peaks (8.46, 1.23, 41.65 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: H ALA 22 + HB3 LEU 15 OK 100 100 100 100 2.3-3.1 11194=100, 2.9/8128=100...(9) Violated in 0 structures by 0.00 A. Peak 11189 from cnoeabs.peaks (8.86, 0.84, 25.81 ppm; 6.00 A): 3 out of 6 assignments used, quality = 1.00: H SER 105 + HG LEU 15 OK 100 100 100 100 4.2-5.0 3.9/10253=92...(7) H LEU 15 + HG LEU 15 OK 65 65 100 100 4.4-4.6 5.0=100 H LEU 15 + QD1 LEU 17 OK 63 65 100 98 5.2-6.1 10285/2.1=79...(7) H SER 105 - QD1 LEU 17 far 0 99 0 - 8.0-9.1 H LYS 13 - HG LEU 15 far 0 100 0 - 9.5-9.9 H TRP 80 - QD1 LEU 17 far 0 84 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 11190 from cnoeabs.peaks (8.46, 0.84, 25.81 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: H ALA 22 + QD1 LEU 17 OK 100 100 100 100 3.2-4.0 2.9/8126=93...(7) H ALA 22 - HG LEU 15 far 0 100 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 11191 from cnoeabs.peaks (6.32, 0.96, 41.65 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.69: QE TYR 39 + HB2 LEU 15 OK 69 70 100 100 2.0-2.6 8104/3.1=68, 8101/3.1=65...(11) Violated in 0 structures by 0.00 A. Peak 11192 from cnoeabs.peaks (8.87, 0.96, 41.65 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: H SER 105 + HB2 LEU 15 OK 100 100 100 100 5.1-5.9 10255/3.1=79...(5) H LEU 15 + HB2 LEU 15 OK 82 82 100 100 2.4-2.7 4.0=100 H LYS 13 - HB2 LEU 15 far 0 98 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 11197 from cnoeabs.peaks (8.05, 3.69, 57.82 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: H LYS 88 + HA LEU 83 OK 100 100 100 100 2.5-2.8 10054=100...(13) Violated in 0 structures by 0.00 A. Peak 11198 from cnoeabs.peaks (7.36, 0.60, 26.39 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.98: HH2 TRP 16 + QD1 LEU 83 OK 98 100 100 98 2.0-2.9 2.5/10585=76...(9) HE22 GLN 81 - QD1 LEU 83 far 0 81 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 11199 from cnoeabs.peaks (7.36, 0.56, 22.31 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HH2 TRP 16 - QD2 LEU 83 far 0 100 0 - 4.3-4.6 HE22 GLN 81 - QD2 LEU 83 far 0 90 0 - 7.7-10.8 Violated in 20 structures by 0.82 A. Peak 11200 from cnoeabs.peaks (8.80, 0.60, 26.39 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: H ILE 90 + QD1 LEU 83 OK 96 99 100 97 2.8-3.8 4.0/10569=67...(5) H ASN 85 - QD1 LEU 83 far 0 79 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 11201 from cnoeabs.peaks (8.78, 0.56, 22.31 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.98: H ILE 90 + QD2 LEU 83 OK 98 99 100 99 3.3-4.2 4.0/10570=86...(3) H ASN 85 - QD2 LEU 83 far 0 98 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 11205 from cnoeabs.peaks (2.34, 0.85, 17.61 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: HB2 ASP 26 - QG2 ILE 11 far 0 90 0 - 4.2-4.4 HB3 ASP 26 - QG2 ILE 11 far 0 95 0 - 5.1-5.6 HB2 GLU 101 - QG2 ILE 11 far 0 98 0 - 5.2-6.0 HB2 PRO 100 - QG2 ILE 11 far 0 82 0 - 9.2-9.8 Violated in 20 structures by 0.74 A. Peak 11206 from cnoeabs.peaks (2.30, 0.77, 13.56 ppm; 3.73 A increased from 3.51 A): 2 out of 12 assignments used, quality = 0.95: HB2 ASP 26 + QD1 ILE 11 OK 88 90 100 98 3.5-3.5 11209/187=59...(15) HB3 ASP 26 + QD1 ILE 11 OK 57 82 70 99 3.4-4.0 8978/8213=37, ~8049=34...(18) HG2 GLN 72 - QD1 ILE 23 far 0 95 0 - 6.4-6.6 HG3 GLU 54 - QD1 ILE 23 far 0 55 0 - 7.2-7.8 HB2 GLU 75 - QD1 ILE 23 far 0 71 0 - 8.4-8.7 HG2 GLN 49 - QD1 ILE 23 far 0 95 0 - 8.6-8.8 HB3 GLN 72 - QD1 ILE 23 far 0 83 0 - 8.7-8.9 HG2 GLU 101 - QD1 ILE 11 far 0 95 0 - 8.9-9.9 HG2 GLN 72 - QD1 ILE 11 far 0 100 0 - 9.1-9.4 HB3 GLU 75 - QD1 ILE 23 far 0 73 0 - 9.5-9.9 HB2 ASP 26 - QD1 ILE 23 far 0 82 0 - 9.8-10.3 HG3 GLU 101 - QD1 ILE 11 far 0 96 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 11207 from cnoeabs.peaks (2.29, 1.42, 27.04 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.91: HB2 ASP 26 + HG13 ILE 11 OK 83 84 100 99 3.7-3.9 11209/2.9=68...(13) HB3 ASP 26 + HG13 ILE 11 OK 45 75 60 100 3.8-4.4 ~8049=45, ~11209=43...(17) HB2 GLN 19 - HG LEU 17 far 0 29 0 - 6.5-8.8 HG2 GLN 72 - HG13 ILE 11 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 11208 from cnoeabs.peaks (2.29, 1.05, 27.04 ppm; 5.55 A increased from 4.44 A): 2 out of 4 assignments used, quality = 0.89: HB2 ASP 26 + HG12 ILE 11 OK 84 84 100 100 5.2-5.3 11209/2.9=96...(11) HB3 ASP 26 + HG12 ILE 11 OK 34 75 45 100 5.4-6.0 ~8049=80, ~11209=77...(14) HG2 GLN 72 - HG12 ILE 11 far 0 100 0 - 9.4-9.7 HG2 GLU 101 - HG12 ILE 11 far 0 98 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 11209 from cnoeabs.peaks (2.29, 1.63, 42.55 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.69: HB2 ASP 26 + HB ILE 11 OK 69 71 100 97 2.9-3.1 8050/2.1=49, 4.0/8984=33...(16) HB3 ASP 26 - HB ILE 11 far 0 61 0 - 3.9-4.4 HG2 GLN 72 - HB ILE 11 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 11210 from cnoeabs.peaks (0.85, 0.72, 20.00 ppm; 2.75 A): 0 out of 5 assignments used, quality = 0.00: QG2 VAL 6 - QG2 VAL 29 far 0 96 0 - 5.2-6.9 QG1 VAL 6 - QG2 VAL 29 far 0 99 0 - 6.2-8.3 QG2 ILE 11 - QG2 VAL 29 far 0 100 0 - 8.2-8.3 QG1 VAL 69 - QG2 VAL 29 far 0 59 0 - 9.0-9.2 QG2 VAL 25 - QG2 VAL 29 far 0 100 0 - 9.6-9.7 Violated in 20 structures by 2.61 A. Peak 11211 from cnoeabs.peaks (0.85, 0.75, 20.64 ppm; 2.63 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 6 - QG1 VAL 29 far 0 96 0 - 3.7-6.7 QG1 VAL 6 - QG1 VAL 29 far 0 99 0 - 4.9-8.1 QG2 ILE 11 - QG1 VAL 29 far 0 100 0 - 9.9-10.0 Violated in 20 structures by 1.95 A. Peak 11212 from cnoeabs.peaks (4.81, 8.89, 55.56 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 11213 from cnoeabs.peaks (5.26, 0.77, 13.56 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.99: HA THR 33 + QD1 ILE 11 OK 99 100 100 100 4.2-4.4 936/8213=84, ~9106=55...(9) HA PHE 104 - QD1 ILE 11 far 0 99 0 - 9.0-9.8 HA PHE 104 - QD1 ILE 23 far 0 94 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 11214 from cnoeabs.peaks (8.19, 1.02, 21.57 ppm; 3.51 A increased from 3.30 A): 1 out of 2 assignments used, quality = 1.00: H VAL 29 + QG2 THR 33 OK 100 100 100 100 3.3-3.3 9060=100, 6367/8221=73...(13) H PHE 10 - QG2 THR 33 far 0 95 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 11216 from cnoeabs.peaks (3.99, 1.60, 28.69 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 64 + HG13 ILE 67 OK 100 100 100 100 3.6-3.9 8408=94, 9687/1.8=77...(13) Violated in 0 structures by 0.00 A. Peak 11217 from cnoeabs.peaks (1.38, 0.91, 22.20 ppm; 3.25 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 11 - QG1 VAL 69 far 0 52 0 - 5.6-5.7 QB ALA 64 - QG1 VAL 69 far 0 93 0 - 6.2-6.5 HD3 LYS 58 - QG1 VAL 69 far 0 81 0 - 8.0-8.4 HB3 LYS 52 - QG1 VAL 69 far 0 91 0 - 8.4-10.2 Violated in 20 structures by 1.96 A. Peak 11218 from cnoeabs.peaks (1.49, 0.91, 22.20 ppm; 4.08 A): 0 out of 15 assignments used, quality = 0.00: QB ALA 73 - QG1 VAL 69 far 0 61 0 - 5.0-5.3 HG LEU 12 - QG1 VAL 14 far 0 38 0 - 5.4-5.6 QB ALA 73 - QG1 VAL 14 far 0 42 0 - 5.7-6.0 HG LEU 12 - QG1 VAL 69 far 0 56 0 - 5.8-6.1 HD2 LYS 13 - QG1 VAL 14 far 0 58 0 - 6.6-7.4 HB ILE 77 - QG1 VAL 14 far 0 39 0 - 6.6-7.1 HB2 LEU 36 - QG1 VAL 69 far 0 53 0 - 6.8-7.2 HB3 LEU 51 - QG1 VAL 69 far 0 87 0 - 7.4-7.9 HD3 LYS 13 - QG1 VAL 14 far 0 58 0 - 8.0-8.6 HD3 LYS 13 - QG1 VAL 69 far 0 82 0 - 9.3-9.7 QB ALA 45 - QG1 VAL 14 far 0 48 0 - 9.4-9.8 HD2 LYS 13 - QG1 VAL 69 far 0 82 0 - 9.6-10.2 HB2 LEU 109 - QG1 VAL 14 far 0 57 0 - 9.7-18.0 HB3 LEU 51 - QG1 VAL 14 far 0 62 0 - 9.8-10.4 HG3 LYS 58 - QG1 VAL 69 far 0 66 0 - 9.9-10.3 Violated in 20 structures by 0.16 A. Peak 11219 from cnoeabs.peaks (1.16, 0.92, 22.20 ppm; 3.65 A increased from 3.43 A): 1 out of 11 assignments used, quality = 0.65: HB2 LEU 12 + QG1 VAL 69 OK 65 72 100 91 3.3-3.7 10839=76, 10842/2.1=35...(7) QD1 LEU 36 - QG1 VAL 69 far 0 76 0 - 6.5-6.8 HG3 ARG 66 - QG1 VAL 69 far 0 54 0 - 6.5-6.8 HG2 LYS 13 - QG1 VAL 14 far 0 71 0 - 7.2-7.4 HG2 LYS 13 - QG1 VAL 69 far 0 75 0 - 7.5-8.1 HG3 LYS 13 - QG1 VAL 69 far 0 75 0 - 7.7-8.5 HB2 LEU 12 - QG1 VAL 14 far 0 67 0 - 7.7-7.9 HG3 LYS 13 - QG1 VAL 14 far 0 71 0 - 7.7-7.8 HB2 LYS 98 - QG1 VAL 14 far 0 69 0 - 9.1-9.9 QG2 THR 5 - QG1 VAL 69 far 0 57 0 - 9.1-13.9 HD3 LYS 52 - QG1 VAL 69 far 0 80 0 - 10.0-10.5 Violated in 1 structures by 0.00 A. Peak 11222 from cnoeabs.peaks (5.04, 0.67, 82.91 ppm; 4.88 A): 0 out of 0 assignments used, quality = 0.00: Peak 11223 from cnoeabs.peaks (6.95, 3.10, 30.75 ppm; 3.97 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: HD2 HIS 7 + HB2 HIS 7 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 11226 from cnoeabs.peaks (1.13, 5.36, 59.20 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 14 + HA VAL 14 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 LYS 13 - HA VAL 14 far 0 93 0 - 6.4-6.5 HG3 LYS 13 - HA VAL 14 far 0 93 0 - 6.6-6.7 HB2 LEU 51 - HA VAL 14 far 0 84 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 11227 from cnoeabs.peaks (7.17, 0.95, 22.15 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 104 + QG1 VAL 14 OK 99 100 100 99 2.9-3.7 2.2/11228=83, ~8817=55...(12) HD1 TRP 16 - QG1 VAL 14 far 0 91 0 - 6.5-6.9 HE21 GLN 27 - QG1 VAL 25 far 0 51 0 - 7.6-7.8 HD1 TRP 60 - QG1 VAL 25 far 0 42 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 11228 from cnoeabs.peaks (7.29, 0.95, 22.15 ppm; 4.08 A): 1 out of 17 assignments used, quality = 0.91: QE PHE 104 + QG1 VAL 14 OK 91 92 100 99 2.2-3.1 8817/2.1=71...(12) HZ2 TRP 48 - QG2 THR 74 far 0 36 0 - 4.8-5.5 QD PHE 99 - QG1 VAL 14 far 0 99 0 - 4.9-5.6 HE3 TRP 48 - QG2 THR 74 far 0 45 0 - 5.6-6.5 HZ PHE 10 - QG1 VAL 25 far 0 34 0 - 6.1-6.3 HH2 TRP 60 - QG1 VAL 25 far 0 30 0 - 6.5-6.8 HH2 TRP 42 - QG2 THR 74 far 0 48 0 - 6.9-7.1 HE3 TRP 80 - QG1 VAL 14 far 0 99 0 - 7.1-7.7 H ASN 20 - QG1 VAL 14 far 0 92 0 - 7.6-8.5 H PHE 99 - QG1 VAL 14 far 0 70 0 - 7.6-8.3 QE PHE 79 - QG1 VAL 14 far 0 96 0 - 7.7-8.8 QD PHE 99 - QG2 THR 74 far 0 51 0 - 7.9-8.2 HE3 TRP 80 - QG2 THR 74 far 0 51 0 - 8.7-9.3 HE3 TRP 60 - QG1 VAL 25 far 0 49 0 - 9.2-9.5 QE PHE 79 - QG2 THR 74 far 0 48 0 - 9.2-10.0 HH2 TRP 42 - QG1 VAL 14 far 0 96 0 - 9.3-9.9 QE PHE 104 - QG2 THR 74 far 0 45 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 11229 from cnoeabs.peaks (1.12, 5.25, 57.13 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.96: HB VAL 14 + HA PHE 104 OK 96 100 100 96 2.8-3.7 2.1/10244=84...(3) HG2 LYS 13 - HA PHE 104 far 0 79 0 - 5.7-6.7 HG3 LYS 13 - HA PHE 104 far 0 79 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 11230 from cnoeabs.peaks (2.95, 3.78, 29.83 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.94: HB3 PHE 104 + HB3 TRP 16 OK 94 98 100 96 4.3-4.9 4.4/8838=75...(4) HB2 PHE 104 - HB3 TRP 16 far 15 97 15 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 11231 from cnoeabs.peaks (7.16, -0.02, 15.59 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 104 + QB ALA 95 OK 96 99 100 97 3.1-4.2 3.8/10131=64...(7) HD1 TRP 16 - QB ALA 95 far 0 99 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 11232 from cnoeabs.peaks (3.78, 2.93, 40.59 ppm; 6.00 A): 5 out of 11 assignments used, quality = 1.00: HB3 TRP 16 + HB3 PHE 104 OK 100 100 100 100 4.3-4.9 11230=97, 8838/4.4=75...(4) HB2 PHE 79 + HB3 ASP 82 OK 92 93 100 100 4.9-6.0 3.0/10370=85, ~10372=84...(4) HA TRP 80 + HB3 ASP 82 OK 89 90 100 100 5.3-5.8 10392/10364=83...(4) HB3 SER 105 + HB3 PHE 104 OK 70 79 100 89 4.5-5.7 ~10731=57, 10730/3.0=48...(4) HB2 SER 105 + HB3 PHE 104 OK 50 80 70 88 4.0-6.3 ~10731=57, ~10730=48...(4) HB2 SER 105 - HB2 PHE 104 poor 18 81 25 88 5.5-7.1 ~10731=57, ~10730=48...(4) HB3 TRP 16 - HB2 PHE 104 far 15 100 15 - 5.9-6.5 HB3 SER 105 - HB2 PHE 104 far 8 79 10 - 5.9-6.7 HA LYS 84 - HB3 ASP 82 far 0 80 0 - 7.5-8.2 HA3 GLY 97 - HB2 PHE 104 far 0 96 0 - 8.6-10.2 HA3 GLY 97 - HB3 PHE 104 far 0 96 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 11233 from cnoeabs.peaks (1.41, 5.32, 56.62 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.95: HG13 ILE 11 + HA PHE 10 OK 95 95 100 100 3.1-3.2 1.8/10286=98...(12) QB ALA 64 - HA PHE 10 far 0 77 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 11234 from cnoeabs.peaks (1.05, 5.32, 56.62 ppm; 5.07 A): 3 out of 3 assignments used, quality = 1.00: HG12 ILE 11 + HA PHE 10 OK 100 100 100 100 3.9-4.0 10286=99, 6090/6081=93...(10) QG2 THR 8 + HA PHE 10 OK 65 69 100 94 4.6-4.8 8686/8045=50...(7) QG2 THR 33 + HA PHE 10 OK 21 71 30 98 5.1-5.3 9104/9047=54...(7) Violated in 0 structures by 0.00 A. Peak 11235 from cnoeabs.peaks (5.04, 2.66, 41.66 ppm; 5.26 A): 1 out of 4 assignments used, quality = 0.98: HA GLN 27 + HB3 PHE 10 OK 98 98 100 100 4.0-4.1 9015/2.5=94, 9003/3.0=91...(13) HA GLN 27 - HB3 ASP 65 far 0 68 0 - 8.9-9.2 HA LEU 17 - HE2 LYS 84 far 0 52 0 - 9.0-13.4 HA PRO 35 - HB3 PHE 10 far 0 100 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 11236 from cnoeabs.peaks (5.05, 2.82, 41.66 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 27 + HB2 PHE 10 OK 84 84 100 100 4.9-5.1 11235/1.8=88...(13) HA LEU 17 - HE3 LYS 84 far 0 78 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 11237 from cnoeabs.peaks (2.14, 7.07, 130.15 ppm; 5.74 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.7-4.1 10683/8156=91...(14) HG12 ILE 90 - QE PHE 99 far 0 79 0 - 6.2-8.3 HB3 GLU 94 - QE PHE 99 far 0 80 0 - 6.9-8.5 HG2 GLU 94 - QE PHE 99 far 0 81 0 - 9.1-10.5 HB2 PRO 35 - QE PHE 40 far 0 59 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 11238 from cnoeabs.peaks (1.46, 7.47, 115.68 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 11239 from cnoeabs.peaks (0.83, 7.19, 127.30 ppm; 5.73 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 6 - HD1 TRP 60 far 0 99 0 - 6.3-10.5 QD2 LEU 36 - HD1 TRP 60 far 0 57 0 - 7.0-7.2 QG1 VAL 6 - HD1 TRP 60 far 0 98 0 - 7.2-9.5 Violated in 20 structures by 0.77 A. Peak 11240 from cnoeabs.peaks (6.74, 7.30, 119.89 ppm; 6.00 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 89 - HE3 TRP 80 far 0 100 0 - 9.0-16.5 HD22 ASN 78 - HE3 TRP 80 far 0 100 0 - 9.6-10.3 HE21 GLN 86 - HE3 TRP 80 far 0 92 0 - 9.9-11.1 Violated in 20 structures by 2.77 A. Peak 11241 from cnoeabs.peaks (3.56, 6.88, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.84: HD2 PRO 43 + HH2 TRP 80 OK 84 84 100 100 3.6-4.2 1.8/11129=100, 9247=84...(8) Violated in 0 structures by 0.00 A. Peak 11242 from cnoeabs.peaks (2.79, 6.88, 124.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 84 + HH2 TRP 80 OK 100 100 100 100 2.5-5.2 11007/2.5=100...(8) HG2 GLN 81 - HH2 TRP 80 poor 17 98 25 71 4.8-8.5 10650/2.4=47...(3) Violated in 0 structures by 0.00 A. Peak 11243 from cnoeabs.peaks (5.12, 6.88, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: HA ASN 20 + HH2 TRP 80 OK 98 98 100 100 2.8-3.7 10512/2.5=76, ~8114=74...(7) Violated in 0 structures by 0.00 A. Peak 11244 from cnoeabs.peaks (1.15, 6.88, 124.11 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 11245 from cnoeabs.peaks (1.15, 7.31, 132.56 ppm; 6.00 A): 3 out of 4 assignments used, quality = 1.00: HB2 LYS 98 + QD PHE 99 OK 100 100 100 100 4.7-5.1 1.8/10731=95...(20) HD3 LYS 98 + QD PHE 99 OK 66 66 100 100 3.1-4.1 3.5/10731=83...(17) HB VAL 14 + QD PHE 99 OK 50 82 65 94 5.7-6.4 10930/10917=76...(3) HB2 LEU 12 - QD PHE 99 far 0 72 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 11246 from cnoeabs.peaks (7.68, 7.05, 130.40 ppm; 5.08 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 79 + QE PHE 99 OK 99 99 100 100 2.2-2.8 10841=96, 10846/2.2=80...(18) H LEU 51 + QE PHE 40 OK 82 82 100 100 4.0-4.4 2.9/8325=72, 4.6/8156=72...(14) H TYR 39 - QE PHE 40 far 6 60 10 - 5.0-5.6 HE3 TRP 16 - QE PHE 99 far 0 100 0 - 5.8-7.5 HE22 GLN 96 - QE PHE 99 far 0 59 0 - 7.3-9.3 H GLU 94 - QE PHE 99 far 0 71 0 - 8.4-9.5 H LYS 84 - QE PHE 99 far 0 90 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 11247 from cnoeabs.peaks (1.37, 0.44, 23.32 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.98: HG LEU 17 + QD2 LEU 15 OK 98 98 100 100 1.9-2.3 11251=98, ~10210=75...(11) HG LEU 83 - HG3 LYS 98 far 0 32 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 11248 from cnoeabs.peaks (1.37, 0.12, 23.78 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HG LEU 17 + QD1 LEU 15 OK 99 99 100 100 3.3-4.3 2.1/10210=100...(12) Violated in 0 structures by 0.00 A. Peak 11249 from cnoeabs.peaks (1.37, 0.96, 41.65 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.99: HG LEU 17 + HB2 LEU 15 OK 99 99 100 100 4.9-5.3 11251/3.1=84, ~10210=64...(12) Violated in 0 structures by 0.00 A. Peak 11250 from cnoeabs.peaks (0.12, 1.38, 26.78 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 15 + HG LEU 17 OK 100 100 100 100 3.3-4.3 10210/2.1=100...(11) QB ALA 22 + HG LEU 17 OK 100 100 100 100 4.1-5.2 8126/2.1=100...(7) QD1 ILE 61 - HG13 ILE 11 far 0 40 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 11251 from cnoeabs.peaks (0.44, 1.38, 26.78 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 15 + HG LEU 17 OK 99 100 100 99 1.9-2.3 11247=56, ~10210=55...(11) QD1 LEU 55 - HG13 ILE 11 far 0 46 0 - 8.4-8.7 QD2 LEU 51 - HG13 ILE 11 far 0 27 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 11252 from cnoeabs.peaks (7.33, 2.18, 33.17 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 104 + HB VAL 102 OK 88 88 100 100 2.0-2.1 11254/2.1=48...(15) QD PHE 99 + HB VAL 102 OK 71 72 100 100 4.1-4.4 ~10216=51, 2.7/9007=48...(11) HZ PHE 10 - HG3 GLN 27 far 0 98 0 - 7.1-7.6 HE3 TRP 60 - HG3 GLN 27 far 0 71 0 - 8.5-8.9 HH2 TRP 16 - HB VAL 102 far 0 86 0 - 8.9-9.8 QE PHE 79 - HB VAL 102 far 0 80 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 11254 from cnoeabs.peaks (7.34, 0.84, 22.84 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.93: QE PHE 104 + QG2 VAL 102 OK 81 82 100 98 3.2-3.7 2.2/10829=38...(16) QD PHE 99 + QG2 VAL 102 OK 63 63 100 99 2.9-3.8 2.7/10216=67...(12) H ASN 20 - QD2 LEU 17 far 0 63 0 - 4.4-5.2 HH2 TRP 16 - QG2 VAL 102 far 0 94 0 - 8.0-9.0 QE PHE 79 - QG2 VAL 102 far 0 73 0 - 8.2-8.8 QE PHE 104 - QD2 LEU 17 far 0 63 0 - 8.7-9.9 HE3 TRP 80 - QD2 LEU 17 far 0 47 0 - 9.9-11.0 HH2 TRP 16 - QD2 LEU 17 far 0 74 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 11255 from cnoeabs.peaks (7.26, 0.29, 21.33 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.54: QE PHE 10 + QD2 LEU 55 OK 54 62 100 87 3.3-3.7 8237/8248=53...(12) H PHE 99 - QG2 VAL 76 far 0 100 0 - 5.2-5.7 HH2 TRP 60 - QD2 LEU 55 far 0 63 0 - 5.8-6.3 HZ3 TRP 60 - QD2 LEU 55 far 0 33 0 - 6.9-7.4 HZ PHE 79 - QG2 VAL 76 far 0 99 0 - 8.4-8.9 HH2 TRP 42 - QG2 VAL 76 far 0 93 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 11256 from cnoeabs.peaks (7.67, 0.29, 21.33 ppm; 5.15 A increased from 4.34 A): 1 out of 9 assignments used, quality = 0.34: H GLU 54 + QD2 LEU 55 OK 34 35 100 96 4.9-5.2 9469/2.1=59, 6689/4.5=53...(7) QD PHE 79 - QG2 VAL 76 far 0 97 0 - 5.3-5.6 HE3 TRP 16 - QG2 VAL 76 far 0 99 0 - 5.9-6.3 HE22 GLN 96 - QG2 VAL 76 far 0 73 0 - 5.9-7.6 H VAL 69 - QD2 LEU 55 far 0 60 0 - 6.3-6.7 H LEU 51 - QD2 LEU 55 far 0 49 0 - 6.8-7.2 H VAL 69 - QG2 VAL 76 far 0 99 0 - 9.1-9.4 H GLU 94 - QG2 VAL 76 far 0 84 0 - 9.8-10.5 H TYR 39 - QD2 LEU 55 far 0 30 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 11257 from cnoeabs.peaks (7.51, 0.29, 21.33 ppm; 4.38 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.85: H GLU 75 + QG2 VAL 76 OK 85 88 100 96 4.0-4.2 7061/10501=61...(6) H ALA 95 - QG2 VAL 76 far 0 82 0 - 7.6-8.3 HZ2 TRP 42 - QG2 VAL 76 far 0 100 0 - 8.5-8.9 H LEU 83 - QG2 VAL 76 far 0 97 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 11258 from cnoeabs.peaks (7.29, 3.70, 57.28 ppm; 4.59 A): 3 out of 7 assignments used, quality = 0.96: QE PHE 104 + HA GLN 96 OK 92 95 100 97 2.7-4.2 2.2/10696=68...(7) QD PHE 99 + HA GLN 96 OK 36 100 85 42 4.0-5.7 10856/4.8=42 H PHE 99 + HA GLN 96 OK 24 63 100 39 3.0-3.7 10141/3.6=38 HZ PHE 10 - HA LEU 55 far 0 68 0 - 6.6-7.2 QE PHE 79 - HA GLN 96 far 0 98 0 - 7.3-8.6 HH2 TRP 60 - HA LEU 55 far 0 52 0 - 7.9-8.3 HE3 TRP 60 - HA LEU 55 far 0 88 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 11265 from cnoeabs.peaks (1.88, 4.24, 60.97 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.94: HB3 LEU 12 + HA VAL 102 OK 94 98 100 96 2.9-3.4 8771/3.2=30...(13) HB VAL 103 - HA VAL 102 far 0 100 0 - 4.6-4.7 HB VAL 76 - HA VAL 102 far 0 77 0 - 7.2-7.8 HB3 GLN 96 - HA VAL 102 far 0 100 0 - 9.5-10.7 HG3 PRO 35 - HA ILE 28 far 0 63 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 11266 from cnoeabs.peaks (1.14, 4.24, 60.97 ppm; 6.00 A increased from 5.13 A): 1 out of 9 assignments used, quality = 0.67: HG2 LYS 13 + HA VAL 102 OK 67 99 100 68 5.8-6.0 10719/8587=64, ~8800=5, ~10207=4 HB VAL 14 - HA VAL 102 poor 19 96 20 - 5.9-6.4 QD1 LEU 36 - HA ILE 28 far 0 78 0 - 7.2-7.4 HG3 LYS 13 - HA VAL 102 far 0 99 0 - 7.3-7.7 QD1 LEU 36 - HA VAL 29 far 0 72 0 - 7.6-7.7 QG2 THR 5 - HA VAL 29 far 0 75 0 - 8.8-11.9 HD3 LYS 98 - HA VAL 102 far 0 85 0 - 9.4-11.2 HG3 LYS 13 - HA ILE 28 far 0 78 0 - 9.7-10.1 HG2 LYS 13 - HA ILE 28 far 0 78 0 - 9.8-10.3 Violated in 5 structures by 0.00 A. Peak 11267 from cnoeabs.peaks (7.66, 7.17, 131.44 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.98: HE3 TRP 16 + QD PHE 104 OK 88 91 100 98 2.9-3.7 4.2/10867=50, 11270=47...(10) HE22 GLN 96 + QD PHE 104 OK 83 83 100 100 1.9-2.3 10959=88, 10958/2.2=88...(16) H GLU 94 - QD PHE 104 far 0 91 0 - 7.4-8.4 QD PHE 79 - QD PHE 104 far 0 83 0 - 7.5-8.3 HD21 ASN 108 - QD PHE 104 far 0 85 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 11268 from cnoeabs.peaks (4.25, 1.86, 43.12 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 102 + HB3 LEU 12 OK 99 99 100 100 2.9-3.4 11265=97, 11269/1.8=84...(13) HA ALA 24 - HB3 LEU 12 far 0 100 0 - 8.0-8.1 HA LEU 109 - HB2 LEU 17 far 0 86 0 - 8.9-21.5 Violated in 0 structures by 0.00 A. Peak 11269 from cnoeabs.peaks (4.25, 1.18, 43.12 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 102 + HB2 LEU 12 OK 99 99 100 100 4.7-5.1 11265/1.8=99...(15) HA ALA 24 - HB2 LEU 12 far 0 100 0 - 7.1-7.4 HB THR 74 - HB2 LEU 12 far 0 87 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 11270 from cnoeabs.peaks (7.17, 7.68, 119.93 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HD1 TRP 16 + HE3 TRP 16 OK 98 98 100 100 5.1-5.1 5.1=100 QD PHE 104 + HE3 TRP 16 OK 98 100 100 99 2.9-3.7 10867/4.2=61, 10931=54...(10) Violated in 0 structures by 0.00 A. Peak 11271 from cnoeabs.peaks (3.23, 0.70, 22.15 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 80 + QG2 VAL 21 OK 99 99 100 100 3.4-4.0 11272/2.1=91, ~11273=70...(9) Violated in 0 structures by 0.00 A. Peak 11272 from cnoeabs.peaks (3.23, 0.31, 20.01 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: HB2 TRP 80 + QG1 VAL 21 OK 100 100 100 100 2.8-3.2 1.8/11273=79...(10) Violated in 0 structures by 0.00 A. Peak 11273 from cnoeabs.peaks (3.48, 0.31, 20.01 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + QG1 VAL 21 OK 100 100 100 100 2.5-3.1 1.8/11272=75...(12) HA PRO 43 - QG1 VAL 21 far 0 59 0 - 5.7-5.9 HA ALA 95 - QG1 VAL 21 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 11274 from cnoeabs.peaks (3.48, 0.70, 22.15 ppm; 5.94 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + QG2 VAL 21 OK 100 100 100 100 3.9-4.6 11273/2.1=100...(6) HA ALA 95 - QG2 VAL 21 far 0 100 0 - 7.4-9.1 HA PRO 43 - QG2 VAL 21 far 0 59 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 11275 from cnoeabs.peaks (1.55, 5.31, 52.61 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.95: HG LEU 36 + HA ASP 26 OK 95 95 100 100 5.0-5.2 2.1/9159=87, 3.0/8161=83...(12) HG LEU 12 - HA ASP 26 far 0 91 0 - 8.9-9.2 QB ALA 73 - HA ASP 26 far 0 87 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 11276 from cnoeabs.peaks (2.16, 5.31, 52.61 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.83: HG3 GLN 27 + HA ASP 26 OK 83 84 100 99 4.2-4.2 9006=83, 6329/6322=72...(6) HB2 PRO 35 - HA ASP 26 far 0 85 0 - 5.2-5.4 HB3 GLU 54 - HA ASP 26 far 0 96 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 11277 from cnoeabs.peaks (2.02, 5.31, 52.61 ppm; 5.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 11278 from cnoeabs.peaks (1.89, 5.31, 52.61 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 35 - HA ASP 26 far 0 96 0 - 6.4-6.6 HB VAL 103 - HA ASP 26 far 0 96 0 - 8.8-9.3 HB3 LEU 12 - HA ASP 26 far 0 88 0 - 9.2-9.3 Violated in 20 structures by 1.11 A. Peak 11279 from cnoeabs.peaks (3.95, 5.31, 52.61 ppm; 6.00 A increased from 5.33 A): 1 out of 1 assignment used, quality = 1.00: HB THR 33 + HA ASP 26 OK 100 100 100 100 5.9-6.0 8217/3.0=99...(5) Violated in 14 structures by 0.01 A. Peak 11280 from cnoeabs.peaks (1.56, 1.97, 31.64 ppm; 3.47 A): 0 out of 14 assignments used, quality = 0.00: HG LEU 36 - HB3 GLN 27 far 0 100 0 - 4.3-4.3 HG LEU 12 - HB VAL 69 far 0 44 0 - 5.6-5.9 HG LEU 36 - HB2 GLN 27 far 0 100 0 - 5.9-6.0 HB2 ARG 66 - HB VAL 69 far 0 63 0 - 6.5-6.7 HB2 LEU 55 - HB VAL 69 far 0 41 0 - 7.1-7.6 HB3 LYS 58 - HB3 GLN 27 far 0 98 0 - 7.8-8.1 QB ALA 62 - HB2 GLN 27 far 0 99 0 - 8.3-8.6 HG LEU 36 - HB VAL 69 far 0 80 0 - 8.5-8.8 HB3 LYS 58 - HB2 GLN 27 far 0 98 0 - 8.5-8.8 QB ALA 62 - HB3 GLN 27 far 0 98 0 - 8.9-9.2 QB ALA 62 - HB VAL 69 far 0 77 0 - 9.0-9.4 HG13 ILE 67 - HB VAL 69 far 0 50 0 - 9.1-9.2 HB2 LEU 55 - HB3 GLN 27 far 0 59 0 - 9.7-10.0 HG13 ILE 77 - HB VAL 69 far 0 78 0 - 9.7-10.0 Violated in 20 structures by 0.54 A. Peak 11282 from cnoeabs.peaks (8.69, 3.61, 46.79 ppm; 6.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 11283 from cnoeabs.peaks (8.18, 3.52, 63.05 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.45: HE3 TRP 42 + HA PRO 43 OK 45 96 100 47 2.1-2.1 5.1/10713=30, 10716/3.8=24 Violated in 0 structures by 0.00 A. Peak 11284 from cnoeabs.peaks (7.35, 1.63, 28.67 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HE22 GLN 50 + HB2 GLN 50 OK 100 100 100 100 3.1-4.0 4.5=100 HZ PHE 10 + HD2 LYS 58 OK 71 72 100 99 5.0-5.8 2.2/9571=92, ~9573=72...(7) HZ2 TRP 48 - HG13 ILE 67 far 0 56 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 11285 from cnoeabs.peaks (0.78, 1.43, 26.43 ppm; 2.85 A): 1 out of 7 assignments used, quality = 0.90: QG2 VAL 69 + HG LEU 70 OK 90 100 100 90 2.4-2.8 8577/2.1=39...(10) HG2 LYS 52 - HG LEU 70 far 0 98 0 - 3.8-6.4 QD1 ILE 67 - HG LEU 70 far 0 91 0 - 4.9-5.3 HB3 LEU 55 - HG LEU 70 far 0 99 0 - 5.7-6.1 QD1 ILE 23 - HG LEU 70 far 0 84 0 - 6.1-6.7 QD2 LEU 36 - HG LEU 70 far 0 99 0 - 7.3-7.6 QG2 ILE 23 - HG LEU 70 far 0 88 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 11286 from cnoeabs.peaks (0.89, 1.43, 26.43 ppm; 3.13 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 51 - HG LEU 70 far 0 68 0 - 4.1-4.6 QG1 VAL 69 - HG LEU 70 far 0 100 0 - 5.1-5.4 QG2 ILE 67 - HG LEU 70 far 0 99 0 - 5.7-6.0 Violated in 20 structures by 0.93 A. Peak 11287 from cnoeabs.peaks (0.90, -0.14, 20.06 ppm; 3.79 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.59: QD1 LEU 51 + QD2 LEU 70 OK 59 59 100 100 3.5-3.7 2.1/9410=87, 2.1/8469=80...(11) QG1 VAL 69 - QD2 LEU 70 far 0 100 0 - 5.5-5.8 QG2 ILE 67 - QD2 LEU 70 far 0 100 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 11288 from cnoeabs.peaks (0.29, 3.47, 28.94 ppm; 5.83 A): 1 out of 3 assignments used, quality = 0.94: QG1 VAL 21 + HB3 TRP 80 OK 94 94 100 100 2.5-3.1 11273=94, 11272/1.8=94...(12) QG2 VAL 76 - HB3 TRP 80 far 0 100 0 - 6.4-7.0 HG2 LYS 98 - HB3 TRP 80 far 0 59 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 11289 from cnoeabs.peaks (0.68, 3.24, 28.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 21 + HB2 TRP 80 OK 92 92 100 100 3.4-4.0 2.1/11272=100, 11271=91...(9) QD1 ILE 90 - HB2 TRP 80 lone 1 96 65 2 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 11290 from cnoeabs.peaks (9.47, 3.47, 28.94 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: H GLN 81 + HB3 TRP 80 OK 97 97 100 100 2.2-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 11291 from cnoeabs.peaks (9.47, 7.30, 119.89 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.96: H GLN 81 + HE3 TRP 80 OK 96 96 100 100 2.4-3.4 3.0/10659=96, 10619=77...(9) Violated in 0 structures by 0.00 A. Peak 11293 from cnoeabs.peaks (1.24, 1.69, 35.33 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.99: HB2 LEU 83 + HB3 LYS 88 OK 99 100 100 99 2.0-2.8 3.1/10565=64...(14) HG2 LYS 88 + HB3 LYS 88 OK 61 61 100 100 3.0-3.0 3.0=100 HG2 LYS 84 - HB3 LYS 88 far 0 79 0 - 6.8-9.9 HD2 LYS 84 - HB3 LYS 88 far 0 70 0 - 7.1-10.2 HG13 ILE 23 - HB VAL 25 far 0 92 0 - 8.3-8.8 HG12 ILE 28 - HB VAL 25 far 0 58 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (3.10, 6.96, 120.16 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (3.04, 6.96, 120.16 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 7 + HD2 HIS 7 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (6.96, 6.96, 120.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 7 + HD2 HIS 7 OK 100 100 - 100 Peak 5508 from cnoeabs.peaks (5.32, 7.04, 131.16 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 10 + QD PHE 10 OK 100 100 100 100 2.9-3.1 3.7=100 HA ASP 26 - QD PHE 10 far 0 99 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (2.81, 7.04, 131.16 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 10 + QD PHE 10 OK 100 100 100 100 2.4-2.5 2.5=100 HD2 ARG 66 - QD PHE 10 far 0 91 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 5510 from cnoeabs.peaks (2.66, 7.04, 131.16 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: * HB3 PHE 10 + QD PHE 10 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 ASP 65 + QD PHE 10 OK 43 99 45 96 4.1-4.9 1.8/8423=73, ~8424=51...(5) HG3 GLN 72 - QD PHE 10 far 0 83 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (7.04, 7.04, 131.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 10 + QD PHE 10 OK 100 100 - 100 Peak 5512 from cnoeabs.peaks (7.25, 7.04, 131.16 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 10 + QD PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 60 - QD PHE 10 far 0 98 0 - 4.7-5.1 HZ3 TRP 60 - QD PHE 10 far 0 80 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 5514 from cnoeabs.peaks (7.04, 7.25, 131.12 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 10 + QE PHE 10 OK 99 99 100 100 2.2-2.2 2.2=100 H LYS 58 - QE PHE 10 far 0 81 0 - 7.3-7.7 HD21 ASN 68 - QE PHE 10 far 0 94 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 5515 from cnoeabs.peaks (7.25, 7.25, 131.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 10 + QE PHE 10 OK 100 100 - 100 Peak 5516 from cnoeabs.peaks (7.32, 7.25, 131.12 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 10 + QE PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 60 - QE PHE 10 far 0 92 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 5517 from cnoeabs.peaks (7.04, 7.32, 129.98 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 10 + HZ PHE 10 OK 100 100 100 100 3.8-3.8 3.8=100 H LYS 58 - HZ PHE 10 far 0 82 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (7.25, 7.32, 129.98 ppm; 3.62 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 10 + HZ PHE 10 OK 100 100 100 100 2.2-2.2 2.2=100 HZ3 TRP 60 + HZ PHE 10 OK 23 80 100 29 3.0-3.4 11085/10796=13...(4) HH2 TRP 60 - HZ PHE 10 poor 18 99 55 33 3.2-4.0 9610/11045=15...(3) Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (7.32, 7.32, 129.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 10 + HZ PHE 10 OK 100 100 - 100 Peak 5521 from cnoeabs.peaks (3.13, 7.15, 127.26 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 5522 from cnoeabs.peaks (3.78, 7.15, 127.26 ppm; 5.70 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 16 + HD1 TRP 16 OK 100 100 100 100 3.6-3.8 3.9=100 HB2 SER 105 - HD1 TRP 16 far 0 71 0 - 7.6-11.5 HA TRP 80 - HD1 TRP 16 far 0 100 0 - 7.9-8.8 HB3 SER 105 - HD1 TRP 16 far 0 69 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (7.68, 7.68, 119.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 16 + HE3 TRP 16 OK 100 100 - 100 Peak 5530 from cnoeabs.peaks (7.45, 7.68, 119.97 ppm; 5.77 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ2 TRP 16 + HE3 TRP 16 OK 84 84 100 100 5.0-5.0 5.0=100 H GLY 97 - HE3 TRP 16 far 0 93 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 5534 from cnoeabs.peaks (7.68, 7.45, 121.04 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: * HE3 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 79 + HZ3 TRP 16 OK 99 100 100 99 3.9-5.6 10836/9915=65, ~11093=56...(7) H GLU 94 - HZ3 TRP 16 far 0 69 0 - 8.3-9.3 H LYS 84 - HZ3 TRP 16 far 0 89 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 5535 from cnoeabs.peaks (7.45, 7.45, 121.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 16 + HZ3 TRP 16 OK 100 100 - 100 Peak 5537 from cnoeabs.peaks (7.36, 7.45, 121.04 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HZ3 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (7.48, 7.48, 115.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 16 + HZ2 TRP 16 OK 100 100 - 100 Peak 5542 from cnoeabs.peaks (7.36, 7.48, 115.73 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HZ2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (7.45, 7.36, 124.14 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HZ3 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.4-2.4 2.4=100 HZ2 TRP 16 + HH2 TRP 16 OK 84 84 100 100 2.5-2.5 2.5=100 HE22 GLN 89 - HH2 TRP 16 far 0 97 0 - 8.4-14.9 H GLY 97 - HH2 TRP 16 far 0 93 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (7.48, 7.36, 124.14 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * HZ2 TRP 16 + HH2 TRP 16 OK 100 100 100 100 2.5-2.5 2.5=100 HZ3 TRP 16 + HH2 TRP 16 OK 69 69 100 100 2.4-2.4 2.4=100 HZ2 TRP 42 - HH2 TRP 16 far 0 69 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (7.36, 7.36, 124.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 16 + HH2 TRP 16 OK 100 100 - 100 Peak 5549 from cnoeabs.peaks (2.03, 6.61, 133.02 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 39 + QD TYR 39 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 PRO 35 - QD TYR 39 far 0 79 0 - 9.0-9.7 QE MET 92 - QD TYR 39 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (2.51, 6.61, 133.02 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 39 + QD TYR 39 OK 100 100 100 100 2.3-2.7 2.5=100 HE3 LYS 13 - QD TYR 39 poor 17 85 20 - 5.0-7.3 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (6.61, 6.61, 133.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QD TYR 39 OK 100 100 - 100 Peak 5552 from cnoeabs.peaks (6.35, 6.61, 133.02 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 39 + QD TYR 39 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 50 - QD TYR 39 far 0 89 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 5553 from cnoeabs.peaks (6.61, 6.35, 117.96 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 39 + QE TYR 39 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (6.35, 6.35, 117.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 39 + QE TYR 39 OK 100 100 - 100 Peak 5555 from cnoeabs.peaks (5.03, 7.12, 132.45 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 40 + QD PHE 40 OK 100 100 100 100 2.1-2.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (2.66, 7.12, 132.45 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 40 + QD PHE 40 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (3.39, 7.12, 132.45 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 40 + QD PHE 40 OK 100 100 100 100 2.6-2.7 2.5=100 HB3 TRP 48 - QD PHE 40 far 0 100 0 - 7.2-7.9 HA ILE 77 - QD PHE 40 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (7.12, 7.12, 132.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 40 + QD PHE 40 OK 100 100 - 100 Peak 5559 from cnoeabs.peaks (7.06, 7.12, 132.45 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QD PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 - QD PHE 40 far 0 85 0 - 3.8-3.8 Violated in 0 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (7.12, 7.06, 130.20 ppm; 2.89 A): 2 out of 4 assignments used, quality = 1.00: * QD PHE 40 + QE PHE 40 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 40 + QE PHE 40 OK 69 69 100 100 2.2-2.2 2.2=100 H LYS 98 - QE PHE 99 far 0 81 0 - 5.6-6.2 HD1 TRP 16 - QE PHE 99 far 0 61 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (7.06, 7.06, 130.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 40 + QE PHE 40 OK 100 100 - 100 QE PHE 99 + QE PHE 99 OK 81 81 - 100 Peak 5563 from cnoeabs.peaks (7.09, 7.06, 130.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.87: QE PHE 40 + QE PHE 40 OK 87 87 - 100 Reference assignment not found: HZ PHE 40 - QE PHE 40 Peak 5565 from cnoeabs.peaks (7.06, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.85: HZ PHE 40 + HZ PHE 40 OK 85 85 - 100 Reference assignment not found: QE PHE 40 - HZ PHE 40 Peak 5566 from cnoeabs.peaks (7.09, 7.09, 128.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 40 + HZ PHE 40 OK 100 100 - 100 Peak 5568 from cnoeabs.peaks (2.38, 6.90, 131.10 ppm; 5.43 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.6 2.5=100 HB3 LEU 17 + QD PHE 41 OK 36 90 40 100 4.9-5.9 3.1/474=88, ~11146=60...(8) HG3 GLN 19 - QD PHE 41 far 0 99 0 - 7.9-11.0 HG2 GLN 50 - QD PHE 41 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (3.03, 6.90, 131.10 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 41 + QD PHE 41 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (6.90, 6.90, 131.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 41 + QD PHE 41 OK 100 100 - 100 Peak 5571 from cnoeabs.peaks (6.96, 6.90, 131.10 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 41 + QD PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD22 ASN 108 - QD PHE 41 far 0 99 0 - 7.7-20.8 Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (6.90, 6.96, 131.04 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QD PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 H LEU 17 - QE PHE 41 far 0 94 0 - 6.4-7.1 HH2 TRP 80 - QE PHE 41 far 0 80 0 - 8.5-10.4 HE22 GLN 19 - QE PHE 41 far 0 73 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (6.96, 6.96, 131.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 41 + QE PHE 41 OK 100 100 - 100 Peak 5575 from cnoeabs.peaks (6.83, 6.96, 131.04 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: * HZ PHE 41 + QE PHE 41 OK 100 100 100 100 2.2-2.2 2.2=100 HD1 TRP 42 - QE PHE 41 far 0 100 0 - 7.0-7.8 HZ2 TRP 80 - QE PHE 41 far 0 86 0 - 7.5-9.4 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (6.96, 6.83, 129.42 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: * QE PHE 41 + HZ PHE 41 OK 99 99 100 100 2.2-2.2 2.2=100 HD22 ASN 108 - HZ PHE 41 far 0 98 0 - 5.3-21.6 Violated in 0 structures by 0.00 A. Peak 5578 from cnoeabs.peaks (6.83, 6.83, 129.42 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 41 + HZ PHE 41 OK 99 99 - 100 Peak 5580 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-2.9 3.9=100 * HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5581 from cnoeabs.peaks (3.17, 6.83, 127.11 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: * HB3 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.9-2.9 3.9=100 HB2 TRP 42 + HD1 TRP 42 OK 100 100 100 100 3.9-3.9 3.9=100 HB3 ASP 46 - HD1 TRP 42 far 0 100 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (6.83, 6.83, 127.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 42 + HD1 TRP 42 OK 100 100 - 100 Peak 5588 from cnoeabs.peaks (8.16, 8.16, 120.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 42 + HE3 TRP 42 OK 100 100 - 100 Peak 5589 from cnoeabs.peaks (7.34, 8.16, 120.29 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: * HZ3 TRP 42 + HE3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HE3 TRP 42 far 5 100 5 - 5.5-10.8 HE3 TRP 80 - HE3 TRP 42 far 0 67 0 - 6.5-7.1 HE22 GLN 50 - HE3 TRP 42 far 0 96 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 5593 from cnoeabs.peaks (8.16, 7.34, 121.96 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HE3 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H PHE 79 - HZ3 TRP 42 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (7.34, 7.34, 121.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 42 + HZ3 TRP 42 OK 100 100 - 100 Peak 5596 from cnoeabs.peaks (7.28, 7.34, 121.96 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 42 + HZ3 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 80 - HZ3 TRP 42 far 0 85 0 - 6.0-6.9 HE3 TRP 48 - HZ3 TRP 42 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (7.51, 7.51, 114.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 42 + HZ2 TRP 42 OK 100 100 - 100 Peak 5601 from cnoeabs.peaks (7.28, 7.51, 114.90 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: * HH2 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 HE3 TRP 80 + HZ2 TRP 42 OK 47 85 100 55 2.0-2.8 ~10777=18, ~10723=16...(6) H ASN 20 - HZ2 TRP 42 far 0 68 0 - 9.0-10.1 QE PHE 104 - HZ2 TRP 42 far 0 68 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (7.34, 7.28, 124.57 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.4-2.4 2.4=100 HE22 GLN 81 - HH2 TRP 42 lone 3 100 25 10 2.3-6.9 4.6/10642=3, 3.5/10639=2...(5) HE3 TRP 80 - HH2 TRP 42 far 0 67 0 - 4.2-5.2 Violated in 0 structures by 0.00 A. Peak 5605 from cnoeabs.peaks (7.51, 7.28, 124.57 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 42 + HH2 TRP 42 OK 100 100 100 100 2.5-2.5 2.5=100 H LEU 83 - HH2 TRP 42 far 0 96 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (7.28, 7.28, 124.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 42 + HH2 TRP 42 OK 100 100 - 100 Peak 5607 from cnoeabs.peaks (6.70, 6.70, 125.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 48 + HD1 TRP 48 OK 100 100 - 100 Peak 5613 from cnoeabs.peaks (7.27, 7.27, 120.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 48 + HE3 TRP 48 OK 100 100 - 100 HE3 TRP 60 + HE3 TRP 60 OK 34 34 - 100 Peak 5614 from cnoeabs.peaks (6.94, 7.27, 120.40 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 H ILE 61 - HE3 TRP 60 far 0 30 0 - 5.1-5.1 HD2 HIS 7 - HE3 TRP 60 far 0 45 0 - 6.0-12.0 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (7.27, 6.94, 121.94 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5619 from cnoeabs.peaks (6.94, 6.94, 121.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ3 TRP 48 OK 100 100 - 100 Peak 5621 from cnoeabs.peaks (7.07, 6.94, 121.94 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HZ3 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (6.94, 7.32, 114.28 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (7.32, 7.32, 114.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HZ2 TRP 48 OK 100 100 - 100 Peak 5626 from cnoeabs.peaks (7.07, 7.32, 114.28 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (6.94, 7.07, 124.04 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.4-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 5630 from cnoeabs.peaks (7.32, 7.07, 124.04 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 48 + HH2 TRP 48 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5631 from cnoeabs.peaks (7.07, 7.07, 124.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 48 + HH2 TRP 48 OK 100 100 - 100 Peak 5632 from cnoeabs.peaks (4.21, 7.12, 119.26 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.4-4.5 4.5=100 HA ALA 62 - HD2 HIS 59 far 0 88 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (3.18, 7.12, 119.26 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 HB2 HIS 59 + HD2 HIS 59 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 5635 from cnoeabs.peaks (7.12, 7.12, 119.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 59 + HD2 HIS 59 OK 100 100 - 100 Peak 5639 from cnoeabs.peaks (4.51, 7.20, 127.30 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 60 + HD1 TRP 60 OK 100 100 100 100 4.3-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (2.97, 7.20, 127.30 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.8-2.8 3.9=100 HE3 LYS 58 - HD1 TRP 60 far 0 65 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (3.58, 7.20, 127.30 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 60 + HD1 TRP 60 OK 100 100 100 100 3.9-3.9 3.9=100 HA GLU 56 - HD1 TRP 60 far 0 73 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 5642 from cnoeabs.peaks (7.20, 7.20, 127.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 60 + HD1 TRP 60 OK 100 100 - 100 Peak 5648 from cnoeabs.peaks (7.30, 7.30, 120.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 TRP 60 + HE3 TRP 60 OK 100 100 - 100 HE3 TRP 48 + HE3 TRP 48 OK 36 36 - 100 Peak 5649 from cnoeabs.peaks (7.22, 7.30, 120.80 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HZ3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 - HE3 TRP 60 far 0 71 0 - 4.7-5.1 HD1 TRP 60 - HE3 TRP 60 far 0 90 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (7.22, 7.22, 122.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 60 + HZ3 TRP 60 OK 100 100 - 100 Peak 5655 from cnoeabs.peaks (7.46, 7.22, 122.45 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ3 TRP 60 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5656 from cnoeabs.peaks (7.26, 7.22, 122.45 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 60 + HZ3 TRP 60 OK 100 100 100 100 2.4-2.4 2.4=100 QE PHE 10 - HZ3 TRP 60 far 0 99 0 - 3.7-4.1 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (7.46, 7.46, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HZ2 TRP 60 OK 100 100 - 100 Peak 5661 from cnoeabs.peaks (7.26, 7.46, 114.23 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HH2 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 QE PHE 10 - HZ2 TRP 60 far 0 99 0 - 3.8-4.2 HZ3 TRP 60 - HZ2 TRP 60 far 0 61 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (7.22, 7.26, 125.17 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HZ3 TRP 60 + HH2 TRP 60 OK 100 100 100 100 2.4-2.4 2.4=100 QE PHE 10 + HH2 TRP 60 OK 22 71 60 51 3.2-3.5 8733/9609=15...(9) HD1 TRP 60 - HH2 TRP 60 far 0 90 0 - 6.6-6.6 Violated in 0 structures by 0.00 A. Peak 5665 from cnoeabs.peaks (7.46, 7.26, 125.17 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 60 + HH2 TRP 60 OK 100 100 100 100 2.5-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5666 from cnoeabs.peaks (7.26, 7.26, 125.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 60 + HH2 TRP 60 OK 100 100 - 100 Peak 5667 from cnoeabs.peaks (4.74, 7.69, 132.28 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 79 + QD PHE 79 OK 100 100 100 100 2.0-2.9 3.7=100 HA TRP 16 - QD PHE 79 far 0 77 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 5668 from cnoeabs.peaks (3.79, 7.69, 132.28 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HA TRP 80 - QD PHE 79 poor 19 94 20 - 3.5-4.5 HA LYS 98 - QD PHE 79 far 0 89 0 - 6.1-7.3 HB3 TRP 16 - QD PHE 79 far 0 98 0 - 8.2-9.5 HA3 GLY 97 - QD PHE 79 far 0 90 0 - 8.6-9.4 HA LYS 84 - QD PHE 79 far 0 95 0 - 8.8-9.8 HA ALA 73 - QD PHE 79 far 0 89 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 5669 from cnoeabs.peaks (3.67, 7.69, 132.28 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 79 + QD PHE 79 OK 100 100 100 100 2.3-2.7 2.4=100 HA LEU 83 - QD PHE 79 far 0 92 0 - 5.6-7.0 HA GLN 96 - QD PHE 79 far 0 79 0 - 7.0-8.7 HA2 GLY 97 - QD PHE 79 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (7.69, 7.69, 132.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 79 + QD PHE 79 OK 100 100 - 100 Peak 5671 from cnoeabs.peaks (7.30, 7.69, 132.28 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: * QE PHE 79 + QD PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 99 - QD PHE 79 far 0 100 0 - 3.9-4.7 HE22 GLN 86 - QD PHE 79 far 0 71 0 - 5.2-6.7 QE PHE 104 - QD PHE 79 far 0 100 0 - 5.7-6.6 HE3 TRP 80 - QD PHE 79 far 0 100 0 - 7.2-8.0 HE22 GLN 81 - QD PHE 79 far 0 80 0 - 8.9-11.0 HH2 TRP 42 - QD PHE 79 far 0 79 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (7.69, 7.30, 131.10 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * QD PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE3 TRP 16 + QE PHE 104 OK 69 89 100 78 2.0-3.0 4.2/8838=33...(8) QD PHE 79 - QE PHE 104 far 0 91 0 - 5.7-6.6 HE3 TRP 16 - QE PHE 79 far 0 99 0 - 7.3-9.0 H LYS 84 - QE PHE 79 far 0 75 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (7.30, 7.30, 131.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 79 + QE PHE 79 OK 100 100 - 100 QE PHE 104 + QE PHE 104 OK 90 90 - 100 Peak 5675 from cnoeabs.peaks (7.25, 7.30, 131.10 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HZ PHE 79 + QE PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 H PHE 99 - QE PHE 104 far 0 88 0 - 4.1-5.0 HE22 GLN 86 - QE PHE 79 far 0 85 0 - 4.6-6.3 H PHE 99 - QE PHE 79 far 0 99 0 - 6.2-7.1 HD21 ASN 85 - QE PHE 79 far 0 63 0 - 7.4-10.9 HZ PHE 79 - QE PHE 104 far 0 91 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (7.30, 7.25, 130.43 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QE PHE 79 + HZ PHE 79 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 86 - HZ PHE 79 far 0 71 0 - 5.6-7.0 QD PHE 99 - HZ PHE 79 far 0 100 0 - 6.8-7.6 QE PHE 104 - HZ PHE 79 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (7.25, 7.25, 130.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 79 + HZ PHE 79 OK 100 100 - 100 Peak 5688 from cnoeabs.peaks (7.30, 7.30, 119.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 80 + HE3 TRP 80 OK 100 100 - 100 Peak 5693 from cnoeabs.peaks (7.30, 7.22, 121.83 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HE3 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HE22 GLN 81 - HZ3 TRP 80 far 11 75 15 - 2.8-7.9 HH2 TRP 42 - HZ3 TRP 80 far 0 84 0 - 4.1-5.2 HZ3 TRP 42 - HZ3 TRP 80 far 0 70 0 - 5.5-6.5 H ASN 20 - HZ3 TRP 80 far 0 99 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 5694 from cnoeabs.peaks (7.22, 7.22, 121.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ3 TRP 80 OK 100 100 - 100 Peak 5695 from cnoeabs.peaks (6.81, 7.22, 121.83 ppm; 5.71 A): 2 out of 2 assignments used, quality = 1.00: * HZ2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HD1 TRP 42 + HZ3 TRP 80 OK 93 93 100 100 4.8-5.5 10712=93, 2.6/10777=79...(8) Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (6.87, 7.22, 121.83 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ3 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 QD PHE 41 - HZ3 TRP 80 far 0 82 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (7.30, 6.81, 114.23 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.99: H ASN 20 + HZ2 TRP 80 OK 99 99 100 100 3.0-3.7 8114=91, 8861/2.8=63...(6) ! HE3 TRP 80 - HZ2 TRP 80 far 0 100 0 - 5.0-5.0 HE22 GLN 81 - HZ2 TRP 80 far 0 75 0 - 6.5-11.7 HH2 TRP 42 - HZ2 TRP 80 far 0 83 0 - 8.3-9.4 HZ3 TRP 42 - HZ2 TRP 80 far 0 69 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 5699 from cnoeabs.peaks (7.22, 6.81, 114.23 ppm; 5.89 A): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (6.81, 6.81, 114.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 80 + HZ2 TRP 80 OK 100 100 - 100 Peak 5701 from cnoeabs.peaks (6.87, 6.81, 114.23 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HH2 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 QD PHE 41 - HZ2 TRP 80 far 0 82 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (7.30, 6.87, 124.11 ppm; 4.87 A): 1 out of 5 assignments used, quality = 1.00: * HE3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 4.3-4.3 4.3=100 HE22 GLN 81 - HH2 TRP 80 far 4 75 5 - 4.4-9.9 H ASN 20 - HH2 TRP 80 far 0 99 0 - 5.2-5.8 HH2 TRP 42 - HH2 TRP 80 far 0 84 0 - 6.4-7.6 HZ3 TRP 42 - HH2 TRP 80 far 0 69 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (7.22, 6.87, 124.11 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HZ3 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.4-2.4 2.4=100 HD21 ASN 85 - HH2 TRP 80 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (6.81, 6.87, 124.11 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HZ2 TRP 80 + HH2 TRP 80 OK 100 100 100 100 2.5-2.5 2.5=100 HD1 TRP 42 - HH2 TRP 80 far 0 93 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 5706 from cnoeabs.peaks (6.87, 6.87, 124.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 80 + HH2 TRP 80 OK 100 100 - 100 Peak 5707 from cnoeabs.peaks (5.11, 7.30, 132.56 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 99 + QD PHE 99 OK 100 100 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (7.30, 7.30, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 99 + QD PHE 99 OK 100 100 - 100 Peak 5709 from cnoeabs.peaks (7.04, 7.30, 132.56 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 99 + QD PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 HE22 GLN 72 - QD PHE 99 far 0 96 0 - 7.3-7.8 HD21 ASN 68 - QD PHE 99 far 0 99 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 5711 from cnoeabs.peaks (7.30, 7.04, 130.40 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * QD PHE 99 + QE PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 79 - QE PHE 99 far 0 99 0 - 3.9-4.5 QE PHE 104 - QE PHE 99 far 0 96 0 - 4.4-5.4 H PHE 99 - QE PHE 99 far 0 59 0 - 4.8-5.2 HE3 TRP 80 - QE PHE 99 far 0 100 0 - 8.6-9.1 HE22 GLN 86 - QE PHE 99 far 0 87 0 - 8.9-9.8 HE3 TRP 48 - QE PHE 40 far 0 66 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 5712 from cnoeabs.peaks (7.04, 7.04, 130.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QE PHE 99 + QE PHE 99 OK 100 100 - 100 QE PHE 40 + QE PHE 40 OK 71 71 - 100 Peak 5713 from cnoeabs.peaks (6.93, 7.04, 130.40 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: * HZ PHE 99 + QE PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 41 - QE PHE 40 far 0 54 0 - 6.8-7.6 QE PHE 41 - QE PHE 40 far 0 51 0 - 7.6-8.9 HE21 GLN 72 - QE PHE 99 far 0 87 0 - 9.2-9.9 H LEU 17 - QE PHE 99 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (7.30, 6.93, 128.27 ppm; 4.22 A): 1 out of 6 assignments used, quality = 1.00: * QD PHE 99 + HZ PHE 99 OK 100 100 100 100 3.8-3.8 3.8=100 QE PHE 79 - HZ PHE 99 far 0 99 0 - 4.4-5.2 H PHE 99 - HZ PHE 99 far 0 59 0 - 6.1-6.6 QE PHE 104 - HZ PHE 99 far 0 96 0 - 6.2-7.2 HE3 TRP 80 - HZ PHE 99 far 0 100 0 - 9.2-10.1 HE22 GLN 86 - HZ PHE 99 far 0 87 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 5715 from cnoeabs.peaks (7.04, 6.93, 128.27 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 99 + HZ PHE 99 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (6.93, 6.93, 128.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 99 + HZ PHE 99 OK 100 100 - 100 Peak 5718 from cnoeabs.peaks (2.93, 7.17, 131.19 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 104 + QD PHE 104 OK 99 99 100 100 2.4-2.5 2.5=100 HB3 PHE 104 + QD PHE 104 OK 99 99 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (2.94, 7.17, 131.19 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 104 + QD PHE 104 OK 99 99 100 100 2.3-2.4 2.5=100 HB2 PHE 104 + QD PHE 104 OK 99 99 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (7.17, 7.17, 131.19 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 104 + QD PHE 104 OK 99 99 - 100 Peak 5721 from cnoeabs.peaks (7.32, 7.17, 131.19 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.99: * QE PHE 104 + QD PHE 104 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 99 - QD PHE 104 far 0 95 0 - 4.6-5.7 QE PHE 79 - QD PHE 104 far 0 98 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 5722 from cnoeabs.peaks (6.86, 7.17, 131.19 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: * HZ PHE 104 + QD PHE 104 OK 99 99 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (7.17, 7.32, 131.48 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.98: * QD PHE 104 + QE PHE 104 OK 98 98 100 100 2.2-2.2 2.2=100 HD1 TRP 16 - QE PHE 104 far 0 90 0 - 6.5-7.6 HD21 ASN 85 - QE PHE 79 far 0 38 0 - 7.4-10.9 QD PHE 104 - QE PHE 79 far 0 73 0 - 8.3-9.3 HD1 TRP 16 - QE PHE 79 far 0 64 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (7.32, 7.32, 131.48 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * QE PHE 104 + QE PHE 104 OK 98 98 - 100 QE PHE 79 + QE PHE 79 OK 70 70 - 100 Peak 5725 from cnoeabs.peaks (6.86, 7.32, 131.48 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.98: * HZ PHE 104 + QE PHE 104 OK 98 98 100 100 2.2-2.2 2.2=100 HZ PHE 104 - QE PHE 79 far 0 73 0 - 6.8-7.8 HD1 TRP 42 - QE PHE 104 far 0 62 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 5726 from cnoeabs.peaks (7.17, 6.86, 128.16 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: * QD PHE 104 + HZ PHE 104 OK 97 97 100 100 3.8-3.8 3.8=100 HD1 TRP 16 - HZ PHE 104 far 0 88 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (7.32, 6.86, 128.16 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: * QE PHE 104 + HZ PHE 104 OK 96 96 100 100 2.2-2.2 2.2=100 QD PHE 99 + HZ PHE 104 OK 90 91 100 99 2.1-3.1 10845=80, 10168/10504=37...(13) QE PHE 79 - HZ PHE 104 far 0 94 0 - 6.8-7.8 HE3 TRP 80 - HZ PHE 104 far 0 91 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 5728 from cnoeabs.peaks (6.86, 6.86, 128.16 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HZ PHE 104 + HZ PHE 104 OK 96 96 - 100 Peak 8616 from cnoeabs.peaks (9.74, 7.15, 127.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 16 + HD1 TRP 16 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8634 from cnoeabs.peaks (9.51, 6.70, 125.35 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8635 from cnoeabs.peaks (3.39, 6.70, 125.35 ppm; 4.69 A): 1 out of 3 assignments used, quality = 1.00: * HB3 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.8-3.9 3.9=100 HA ILE 77 - HD1 TRP 48 far 0 100 0 - 7.7-8.1 HB3 PHE 40 - HD1 TRP 48 far 0 100 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 8636 from cnoeabs.peaks (2.78, 6.70, 125.35 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 48 + HD1 TRP 48 OK 100 100 100 100 2.8-3.9 3.9=100 HE3 LYS 52 - HD1 TRP 48 far 0 92 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 8640 from cnoeabs.peaks (9.51, 7.32, 114.28 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 48 + HZ2 TRP 48 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8641 from cnoeabs.peaks (10.44, 7.20, 127.30 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HD1 TRP 60 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 8645 from cnoeabs.peaks (3.57, 7.30, 120.80 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TRP 60 + HE3 TRP 60 OK 100 100 100 100 2.5-2.5 4.2=100 HA TRP 48 - HE3 TRP 48 poor 18 50 35 - 4.7-4.8 HA THR 74 - HE3 TRP 48 far 0 38 0 - 6.5-7.5 HA ILE 67 - HE3 TRP 48 far 0 51 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 8649 from cnoeabs.peaks (10.44, 7.46, 114.23 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 60 + HZ2 TRP 60 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 8652 from cnoeabs.peaks (3.78, 7.68, 119.97 ppm; 6.00 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TRP 16 + HE3 TRP 16 OK 100 100 100 100 2.5-2.9 4.2=100 HA TRP 80 - HE3 TRP 16 far 0 100 0 - 6.2-6.8 HB2 SER 105 - HE3 TRP 16 far 0 71 0 - 7.1-10.2 HB3 SER 105 - HE3 TRP 16 far 0 69 0 - 7.2-8.8 HB2 PHE 79 - HE3 TRP 16 far 0 98 0 - 8.2-9.3 HA ALA 73 - HE3 TRP 16 far 0 71 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 8653 from cnoeabs.peaks (3.13, 7.68, 119.97 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TRP 16 + HE3 TRP 16 OK 100 100 100 100 4.1-4.2 4.2=100 HB3 PHE 99 - HE3 TRP 16 far 0 95 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 8654 from cnoeabs.peaks (3.39, 7.27, 120.40 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.0 4.2=100 HB3 PHE 40 - HE3 TRP 48 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 8655 from cnoeabs.peaks (2.78, 7.27, 120.40 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: * HB2 TRP 48 + HE3 TRP 48 OK 100 100 100 100 2.4-4.0 4.2=100 HE3 LYS 52 + HE3 TRP 48 OK 46 92 50 100 4.9-5.8 9444/2.5=80, ~9440=70...(14) HB2 PHE 10 - HE3 TRP 60 far 0 27 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 8656 from cnoeabs.peaks (2.95, 7.30, 120.80 ppm; 5.94 A): 2 out of 2 assignments used, quality = 0.99: * HB2 TRP 60 + HE3 TRP 60 OK 98 98 100 100 4.0-4.0 4.2=100 HE2 LYS 52 + HE3 TRP 48 OK 51 51 100 100 4.0-5.2 9440/2.5=99, 9439/4.3=88...(16) Violated in 0 structures by 0.00 A. Peak 8683 from cnoeabs.peaks (0.82, 6.96, 120.16 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.86: QG2 VAL 6 + HD2 HIS 7 OK 81 98 85 97 2.7-6.3 8681/4.0=76...(4) QG1 VAL 6 + HD2 HIS 7 OK 29 94 55 56 4.6-7.4 8678/4.6=35, 69/5.9=30 QD2 LEU 36 - HD2 HIS 7 far 0 67 0 - 8.9-13.7 QG2 ILE 11 - HD2 HIS 7 far 0 84 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 8721 from cnoeabs.peaks (1.13, 7.04, 131.16 ppm; 5.84 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 36 + QD PHE 10 OK 95 95 100 100 4.0-4.2 2.1/8238=100, 8241=93...(15) QG2 THR 5 - QD PHE 10 far 0 100 0 - 7.0-11.9 HG3 ARG 66 - QD PHE 10 far 0 100 0 - 7.7-8.5 HG LEU 51 - QD PHE 10 far 0 87 0 - 7.8-8.4 HG3 LYS 13 - QD PHE 10 far 0 96 0 - 8.9-9.7 HG2 LYS 13 - QD PHE 10 far 0 96 0 - 9.4-9.9 HB2 LEU 51 - QD PHE 10 far 0 76 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 8722 from cnoeabs.peaks (0.97, 7.04, 131.16 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 25 + QD PHE 10 OK 100 100 100 100 2.8-3.0 8968=100, 8950/2.5=80...(13) QG2 THR 37 - QD PHE 10 far 0 85 0 - 5.3-5.6 HG13 ILE 28 - QD PHE 10 far 0 93 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 8723 from cnoeabs.peaks (0.87, 7.04, 131.16 ppm; 4.65 A): 1 out of 10 assignments used, quality = 0.89: QG1 VAL 69 + QD PHE 10 OK 89 89 100 100 3.5-3.8 8452/2.5=84, 8453/2.5=82...(12) QG1 VAL 6 - QD PHE 10 far 12 82 15 - 4.5-8.7 QG2 VAL 6 - QD PHE 10 far 0 73 0 - 5.0-8.4 QG2 VAL 25 - QD PHE 10 far 0 87 0 - 5.1-5.3 QD1 LEU 51 - QD PHE 10 far 0 97 0 - 5.7-6.0 QG2 ILE 11 - QD PHE 10 far 0 92 0 - 6.5-6.6 QD1 LEU 12 - QD PHE 10 far 0 86 0 - 6.6-7.0 QG2 VAL 103 - QD PHE 10 far 0 85 0 - 8.5-8.8 QG2 ILE 67 - QD PHE 10 far 0 76 0 - 8.9-9.4 QG2 VAL 102 - QD PHE 10 far 0 75 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 8724 from cnoeabs.peaks (0.79, 7.04, 131.16 ppm; 4.44 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 36 + QD PHE 10 OK 100 100 100 100 1.9-2.1 8238=100, 8237/2.2=95...(17) QG2 VAL 69 + QD PHE 10 OK 99 99 100 100 4.3-4.5 9793=79, 9807/2.5=72...(9) HB3 LEU 55 - QD PHE 10 far 0 92 0 - 5.8-6.5 QD1 ILE 11 - QD PHE 10 far 0 89 0 - 6.2-6.4 QG2 ILE 28 - QD PHE 10 far 0 99 0 - 6.4-6.6 QG1 VAL 29 - QD PHE 10 far 0 65 0 - 8.4-8.6 QD1 ILE 67 - QD PHE 10 far 0 97 0 - 9.0-9.5 QD1 ILE 23 - QD PHE 10 far 0 69 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 8733 from cnoeabs.peaks (0.80, 7.25, 131.12 ppm; 4.49 A): 1 out of 7 assignments used, quality = 0.98: QD2 LEU 36 + QE PHE 10 OK 98 98 100 100 1.9-2.1 8237=98, 8238/2.2=92...(21) QG2 VAL 6 - QE PHE 10 poor 19 62 30 - 3.3-7.5 QG2 VAL 69 - QE PHE 10 far 0 89 0 - 5.2-5.5 HB3 LEU 55 - QE PHE 10 far 0 72 0 - 5.2-5.8 QG2 ILE 28 - QE PHE 10 far 0 92 0 - 7.2-7.4 QD1 ILE 11 - QE PHE 10 far 0 67 0 - 7.7-7.8 QD1 ILE 67 - QE PHE 10 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 8839 from cnoeabs.peaks (0.93, 7.68, 119.97 ppm; 5.16 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 76 + HE3 TRP 16 OK 99 99 100 100 3.9-4.4 9915/2.5=98, ~10880=36...(8) QG1 VAL 14 + HE3 TRP 16 OK 96 96 100 100 2.4-3.0 8483=79, 2.1/8816=73...(12) HB2 LEU 15 - HE3 TRP 16 far 0 87 0 - 6.9-7.8 QG2 VAL 103 - HE3 TRP 16 far 0 61 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 8840 from cnoeabs.peaks (0.96, 7.45, 121.04 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 14 + HZ3 TRP 16 OK 99 99 100 100 3.0-3.7 8483/2.5=100...(9) QG1 VAL 76 + HZ3 TRP 16 OK 96 96 100 100 2.6-3.1 9915=96, 8500/8884=86...(8) HB2 LEU 15 - HZ3 TRP 16 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 9207 from cnoeabs.peaks (0.85, 6.35, 117.96 ppm; 5.35 A): 1 out of 10 assignments used, quality = 1.00: HG LEU 15 + QE TYR 39 OK 100 100 100 100 3.1-4.4 2.1/8104=85, 2.1/8101=82...(8) QD1 LEU 109 - QE TYR 39 far 5 100 5 - 3.8-14.5 QD1 LEU 17 - QE TYR 39 far 5 99 5 - 5.4-6.9 QD2 LEU 17 - QE TYR 39 far 0 100 0 - 6.0-7.4 QG1 VAL 103 - QE TYR 39 far 0 85 0 - 6.1-6.7 QG2 VAL 25 - QE TYR 39 far 0 100 0 - 7.0-7.7 QD1 LEU 12 - QE TYR 39 far 0 100 0 - 7.0-7.9 QD1 LEU 51 - QE TYR 39 far 0 98 0 - 8.2-8.8 QG2 ILE 11 - QE TYR 39 far 0 100 0 - 8.3-8.8 QG2 VAL 102 - QE TYR 39 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 9208 from cnoeabs.peaks (0.11, 6.35, 117.96 ppm; 5.16 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 15 + QE TYR 39 OK 100 100 100 100 2.0-3.1 8101=99, 8822/2.2=83...(8) QB ALA 22 + QE TYR 39 OK 98 98 100 100 3.3-4.0 8134/2.2=97, 8890=97...(9) Violated in 0 structures by 0.00 A. Peak 9218 from cnoeabs.peaks (1.72, 7.12, 132.45 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 23 + QD PHE 40 OK 100 100 100 100 2.5-2.8 8902=100, 2.1/8904=88...(15) HB VAL 25 - QD PHE 40 far 0 98 0 - 6.4-6.7 HG LEU 55 - QD PHE 40 far 0 85 0 - 7.6-7.9 HB3 LEU 36 - QD PHE 40 far 0 80 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 9219 from cnoeabs.peaks (1.09, 7.12, 132.45 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 51 + QD PHE 40 OK 97 97 100 100 3.1-3.7 10417=72, 3.0/10756=62...(26) HG LEU 51 - QD PHE 40 far 0 90 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 9220 from cnoeabs.peaks (0.86, 7.12, 132.45 ppm; 4.19 A increased from 3.72 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 51 + QD PHE 40 OK 100 100 100 100 4.1-4.1 8157/2.2=90...(19) QG2 VAL 25 - QD PHE 40 far 0 99 0 - 4.9-5.1 QD1 LEU 12 - QD PHE 40 far 0 99 0 - 5.7-6.0 QD1 LEU 17 - QD PHE 40 far 0 91 0 - 8.4-9.1 QG1 VAL 69 - QD PHE 40 far 0 65 0 - 9.2-9.5 QD1 LEU 109 - QD PHE 40 far 0 96 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 9224 from cnoeabs.peaks (4.24, 7.12, 132.45 ppm; 4.39 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 47 + QD PHE 40 OK 96 96 100 100 3.2-3.5 2.1/9289=78, 9223/2.5=67...(18) HA ALA 24 + QD PHE 40 OK 95 99 100 96 4.1-4.5 8966=79, 9221/6488=50...(7) HA SER 38 - QD PHE 40 far 0 100 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 9227 from cnoeabs.peaks (9.30, 6.90, 131.10 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: H TRP 42 + QD PHE 41 OK 100 100 100 100 3.3-3.9 4.6=100 H PHE 41 + QD PHE 41 OK 100 100 100 100 2.1-2.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 9230 from cnoeabs.peaks (0.82, 6.90, 131.10 ppm; 5.45 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 17 + QD PHE 41 OK 97 97 100 100 2.7-3.6 11146/2.2=95, 474=91...(12) QD2 LEU 17 + QD PHE 41 OK 45 90 50 100 4.7-5.9 2.1/474=94, 10830/2.2=92...(9) QD1 LEU 109 - QD PHE 41 far 0 93 0 - 6.3-18.4 QG2 ILE 23 - QD PHE 41 far 0 93 0 - 6.9-7.3 HG LEU 15 - QD PHE 41 far 0 93 0 - 8.3-9.0 QD1 LEU 51 - QD PHE 41 far 0 67 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 9231 from cnoeabs.peaks (0.13, 6.90, 131.10 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 22 + QD PHE 41 OK 99 99 100 100 2.9-3.4 8135=98, 11151/2.2=96...(10) QD1 LEU 15 - QD PHE 41 far 0 95 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 9295 from cnoeabs.peaks (3.56, 6.70, 125.35 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: HA THR 74 + HD1 TRP 48 OK 98 98 100 100 3.5-3.8 9914=98, 8498/8478=65...(12) HA TRP 48 + HD1 TRP 48 OK 86 87 100 99 2.7-2.8 9298=83, 9319/8506=48...(8) HA ILE 67 - HD1 TRP 48 far 0 100 0 - 8.2-8.5 HA VAL 76 - HD1 TRP 48 far 0 63 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 9296 from cnoeabs.peaks (3.44, 7.27, 120.40 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 49 + HE3 TRP 48 OK 98 98 100 100 3.3-3.5 8316=98, 3.0/9352=74...(8) HA LEU 51 - HE3 TRP 48 far 0 84 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 9304 from cnoeabs.peaks (8.40, 6.70, 125.35 ppm; 5.46 A): 2 out of 4 assignments used, quality = 1.00: H TRP 48 + HD1 TRP 48 OK 99 99 100 100 4.5-4.6 5.6=95, 3.0/9298=85...(5) H ALA 73 + HD1 TRP 48 OK 88 88 100 100 4.6-5.2 2.9/8478=98, 9894=88...(10) H ASP 53 - HD1 TRP 48 far 0 93 0 - 8.1-9.0 H LEU 55 - HD1 TRP 48 far 0 59 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 9305 from cnoeabs.peaks (8.49, 6.70, 125.35 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.94: H THR 74 + HD1 TRP 48 OK 94 94 100 100 3.5-4.0 9913=92, 3.0/9914=86...(9) H ASN 78 - HD1 TRP 48 far 0 59 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 9323 from cnoeabs.peaks (1.52, 6.70, 125.35 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 73 + HD1 TRP 48 OK 100 100 100 100 2.1-2.7 8478=99, 8501/2.6=54...(14) HB3 LEU 51 - HD1 TRP 48 far 0 61 0 - 4.2-4.6 HG LEU 12 - HD1 TRP 48 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 9324 from cnoeabs.peaks (0.58, 6.70, 125.35 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 77 + HD1 TRP 48 OK 100 100 100 100 3.2-3.5 8506=100, 8509/3.9=57...(9) Violated in 0 structures by 0.00 A. Peak 9325 from cnoeabs.peaks (0.76, 6.70, 125.35 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: QD1 ILE 23 + HD1 TRP 48 OK 100 100 100 100 3.8-4.1 8746=100, 8493/8478=90...(9) HG2 LYS 52 - HD1 TRP 48 far 0 73 0 - 5.0-6.8 QG2 VAL 69 - HD1 TRP 48 far 0 94 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 9327 from cnoeabs.peaks (2.26, 7.27, 120.40 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLN 49 + HE3 TRP 48 OK 99 99 100 100 3.5-3.8 9359=99, 3.0/8316=99...(5) HG2 GLN 49 + HE3 TRP 48 OK 59 59 100 100 5.6-5.7 4.0/8316=91, 2.9/9359=91...(4) Violated in 0 structures by 0.00 A. Peak 9329 from cnoeabs.peaks (-0.13, 6.70, 125.35 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 70 + HD1 TRP 48 OK 100 100 100 100 2.7-3.3 9842=98, 9350/2.6=95...(18) Violated in 0 structures by 0.00 A. Peak 9330 from cnoeabs.peaks (0.42, 7.32, 114.28 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 3.1-3.7 10480=100, 2.1/9840=82...(20) QD1 LEU 55 - HZ2 TRP 48 far 0 99 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 9331 from cnoeabs.peaks (0.40, 7.07, 124.04 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 70 + HH2 TRP 48 OK 91 91 100 100 4.2-4.8 10480/2.5=84...(17) QD1 LEU 55 - HH2 TRP 48 far 0 77 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 9332 from cnoeabs.peaks (1.60, 7.32, 114.28 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 2.7-3.1 9834=100, 9344/2.8=78...(21) HG13 ILE 67 - HZ2 TRP 48 far 0 100 0 - 7.7-8.3 HB2 ARG 66 - HZ2 TRP 48 far 0 97 0 - 8.0-8.7 HB2 LEU 55 - HZ2 TRP 48 far 0 100 0 - 9.1-9.7 HG13 ILE 77 - HZ2 TRP 48 far 0 77 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 9333 from cnoeabs.peaks (1.17, 7.07, 124.04 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.99: HD3 LYS 52 + HH2 TRP 48 OK 99 99 100 100 3.3-3.9 9434=99, 3.0/9439=82...(21) HG3 ARG 66 - HH2 TRP 48 far 0 69 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 9334 from cnoeabs.peaks (2.80, 7.07, 124.04 ppm; 5.35 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.6-4.3 1.8/9439=100...(21) HB2 TRP 48 - HH2 TRP 48 far 0 96 0 - 6.2-7.2 HD2 ARG 66 - HH2 TRP 48 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 9335 from cnoeabs.peaks (2.95, 7.07, 124.04 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 52 + HH2 TRP 48 OK 100 100 100 100 2.4-3.1 9439=100, 9440/2.4=93...(23) HB2 ASN 71 - HH2 TRP 48 far 0 100 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 9337 from cnoeabs.peaks (1.16, 6.94, 121.94 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.8-3.2 1.8/9430=99, 9434/2.4=93...(24) Violated in 0 structures by 0.00 A. Peak 9338 from cnoeabs.peaks (-0.14, 7.32, 114.28 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HZ2 TRP 48 OK 99 99 100 100 3.4-3.6 9840=98, 2.1/10480=93...(22) Violated in 0 structures by 0.00 A. Peak 9578 from cnoeabs.peaks (7.00, 7.20, 127.30 ppm; 5.48 A): 1 out of 3 assignments used, quality = 0.81: H ILE 61 + HD1 TRP 60 OK 81 81 100 100 4.0-4.1 6794=81, 4.6/6783=79...(10) H LYS 58 - HD1 TRP 60 far 0 99 0 - 5.8-5.9 H ALA 57 - HD1 TRP 60 far 0 90 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 9579 from cnoeabs.peaks (6.89, 7.20, 127.30 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H TRP 60 + HD1 TRP 60 OK 99 99 100 100 2.1-2.1 6783=99, 6790/6794=58...(9) Violated in 0 structures by 0.00 A. Peak 9587 from cnoeabs.peaks (1.15, 7.26, 125.17 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HH2 TRP 60 OK 100 100 100 100 2.8-3.2 8239/2.5=94, 2.1/9609=64...(16) QG2 THR 5 - HH2 TRP 60 far 0 92 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 9588 from cnoeabs.peaks (1.63, 7.46, 114.23 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HD2 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 3.2-3.5 9572=100, 10871/8239=88...(16) HB2 LEU 55 - HZ2 TRP 60 far 0 91 0 - 9.2-9.6 HB ILE 28 - HZ2 TRP 60 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 9589 from cnoeabs.peaks (3.54, 7.22, 122.45 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.71: HB3 TRP 60 + HZ3 TRP 60 OK 71 71 100 99 4.9-4.9 6.4=82, 1894/2.5=69...(6) Violated in 0 structures by 0.00 A. Peak 9603 from cnoeabs.peaks (0.09, 7.20, 127.30 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: QD1 ILE 61 + HD1 TRP 60 OK 98 98 100 100 3.4-3.5 9601/2.6=99...(14) Violated in 0 structures by 0.00 A. Peak 9605 from cnoeabs.peaks (1.36, 7.46, 114.23 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 4.9-5.3 9574=100, 1.8/9572=99...(17) Violated in 0 structures by 0.00 A. Peak 9606 from cnoeabs.peaks (1.16, 7.46, 114.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 2.0-2.3 8239=99, 9598/2.8=60...(15) QG2 THR 5 - HZ2 TRP 60 far 0 91 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 9607 from cnoeabs.peaks (0.79, 7.46, 114.23 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HZ2 TRP 60 OK 100 100 100 100 3.7-3.9 2.1/8239=99, 9146=93...(15) QG1 VAL 29 - HZ2 TRP 60 far 0 59 0 - 7.6-7.8 HB3 LEU 55 - HZ2 TRP 60 far 0 90 0 - 7.7-8.2 QG2 VAL 69 - HZ2 TRP 60 far 0 98 0 - 8.8-9.1 QG2 ILE 28 - HZ2 TRP 60 far 0 99 0 - 9.4-9.7 QD1 ILE 11 - HZ2 TRP 60 far 0 85 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 9608 from cnoeabs.peaks (0.08, 7.46, 114.23 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HZ2 TRP 60 OK 95 95 100 100 2.9-2.9 9601/2.8=97...(13) Violated in 0 structures by 0.00 A. Peak 9609 from cnoeabs.peaks (0.79, 7.26, 125.17 ppm; 4.88 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 36 + HH2 TRP 60 OK 100 100 100 100 3.8-4.0 9146/2.5=86, 2.1/9587=86...(15) QG1 VAL 29 - HH2 TRP 60 far 0 68 0 - 6.3-6.5 QG2 ILE 28 - HH2 TRP 60 far 0 100 0 - 7.5-7.9 HB3 LEU 55 - HH2 TRP 60 far 0 94 0 - 8.3-8.9 QG2 VAL 69 - HH2 TRP 60 far 0 99 0 - 8.4-8.8 QD1 ILE 11 - HH2 TRP 60 far 0 91 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 9610 from cnoeabs.peaks (0.08, 7.26, 125.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 61 + HH2 TRP 60 OK 95 95 100 100 3.5-3.5 8251/9587=92...(11) Violated in 0 structures by 0.00 A. Peak 9611 from cnoeabs.peaks (1.13, 7.22, 122.45 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 36 + HZ3 TRP 60 OK 85 85 100 100 4.8-5.2 8239/4.3=81, ~9609=72...(9) QG2 THR 5 - HZ3 TRP 60 far 0 99 0 - 7.0-10.7 Violated in 0 structures by 0.00 A. Peak 10156 from cnoeabs.peaks (3.10, 7.30, 132.56 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.92: * HB3 PHE 99 + QD PHE 99 OK 92 92 100 100 2.6-2.7 2.7=100 HB3 ASN 71 - QD PHE 99 far 0 98 0 - 9.0-9.5 HB2 TRP 16 - QD PHE 99 far 0 65 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 10157 from cnoeabs.peaks (3.02, 7.30, 132.56 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 99 + QD PHE 99 OK 100 100 100 100 2.3-2.3 2.7=100 Violated in 0 structures by 0.00 A. Peak 10161 from cnoeabs.peaks (0.85, 7.30, 132.56 ppm; 4.05 A): 2 out of 7 assignments used, quality = 0.97: QG2 VAL 102 + QD PHE 99 OK 95 95 100 100 2.9-3.8 10216/2.7=72...(12) HD2 LYS 98 + QD PHE 99 OK 48 98 50 99 3.5-5.1 1.8/10148=74...(16) QD1 LEU 12 - QD PHE 99 far 0 99 0 - 7.4-7.8 QG1 VAL 103 - QD PHE 99 far 0 95 0 - 8.3-8.9 QG2 ILE 11 - QD PHE 99 far 0 100 0 - 8.7-9.3 QG1 VAL 69 - QD PHE 99 far 0 63 0 - 9.6-9.9 QG2 VAL 25 - QD PHE 99 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10162 from cnoeabs.peaks (1.14, 7.30, 132.56 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.86: HD3 LYS 98 + QD PHE 99 OK 86 86 100 100 3.1-4.1 10148=87, 3.5/10731=53...(17) HB2 LYS 98 - QD PHE 99 far 0 99 0 - 4.7-5.1 HB VAL 14 - QD PHE 99 far 0 96 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 10168 from cnoeabs.peaks (0.30, 7.30, 132.56 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 76 + QD PHE 99 OK 100 100 100 100 2.7-3.0 10502=63, 2393/9921=56...(20) QG1 VAL 21 - QD PHE 99 far 0 98 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 10264 from cnoeabs.peaks (7.15, 7.15, 127.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 16 + HD1 TRP 16 OK 100 100 - 100 Peak 10265 from cnoeabs.peaks (9.76, 7.48, 115.73 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: * HE1 TRP 16 + HZ2 TRP 16 OK 94 94 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10266 from cnoeabs.peaks (11.12, 7.51, 114.90 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HZ2 TRP 42 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 10271 from cnoeabs.peaks (9.20, 6.81, 114.23 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HE1 TRP 80 + HZ2 TRP 80 OK 100 100 100 100 2.8-2.8 2.8=100 H TRP 16 - HZ2 TRP 80 far 0 83 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 10282 from cnoeabs.peaks (8.18, 7.04, 131.16 ppm; 5.45 A): 1 out of 4 assignments used, quality = 1.00: H PHE 10 + QD PHE 10 OK 100 100 100 100 2.8-3.1 4.5=100 H VAL 6 - QD PHE 10 far 0 67 0 - 7.6-12.3 H LEU 70 - QD PHE 10 far 0 100 0 - 7.6-8.0 H VAL 29 - QD PHE 10 far 0 93 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 10284 from cnoeabs.peaks (5.02, 7.04, 131.16 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 27 + QD PHE 10 OK 100 100 100 100 2.9-3.3 9015=100, 10324/2.2=94...(15) HA PRO 35 - QD PHE 10 far 0 87 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 10295 from cnoeabs.peaks (1.32, 7.48, 115.73 ppm; 5.86 A): 1 out of 4 assignments used, quality = 0.81: HG LEU 83 + HZ2 TRP 16 OK 81 81 100 100 4.0-4.6 2.1/10585=99...(7) HB3 LYS 98 - HZ2 TRP 16 far 0 96 0 - 7.7-9.6 QB ALA 93 - HZ2 TRP 16 far 0 98 0 - 7.9-9.7 HG3 LYS 88 - HZ2 TRP 16 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 10296 from cnoeabs.peaks (3.77, 7.36, 124.14 ppm; 4.87 A): 1 out of 3 assignments used, quality = 1.00: HA TRP 80 + HH2 TRP 16 OK 100 100 100 100 2.5-3.4 10008=99, 10007/2.5=87...(9) HB2 PHE 79 - HH2 TRP 16 far 4 85 5 - 4.9-6.0 HB3 TRP 16 - HH2 TRP 16 far 0 97 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 10297 from cnoeabs.peaks (0.63, 7.36, 124.14 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.89: QD1 LEU 83 + HH2 TRP 16 OK 77 77 100 100 2.0-2.9 11198=77, 10585/2.5=72...(9) QD1 ILE 90 + HH2 TRP 16 OK 55 79 100 69 2.9-4.7 10686/2.5=61...(3) QD2 LEU 12 - HH2 TRP 16 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 10395 from cnoeabs.peaks (4.59, 7.06, 130.20 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: HB THR 37 + QE PHE 40 OK 100 100 100 100 2.7-3.3 2.1/10400=78...(16) HA PHE 41 - QE PHE 40 far 0 81 0 - 8.1-8.2 HA ASN 71 - QE PHE 99 far 0 86 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 10396 from cnoeabs.peaks (3.46, 7.06, 130.20 ppm; 4.16 A): 3 out of 5 assignments used, quality = 1.00: HA LEU 51 + QE PHE 40 OK 100 100 100 100 2.4-3.1 8325=95, 1445/8156=72...(21) HB2 SER 38 + QE PHE 40 OK 83 88 100 94 2.7-3.9 8271=66, 1.8/8272=42...(7) HA ALA 95 + QE PHE 99 OK 54 86 75 83 3.5-4.7 8521/2.2=45, ~10856=37...(5) HB3 TRP 80 - QE PHE 99 far 0 87 0 - 6.2-6.8 HA GLN 49 - QE PHE 40 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 10397 from cnoeabs.peaks (2.34, 7.06, 130.20 ppm; 4.48 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 54 + QE PHE 40 OK 100 100 100 100 2.4-3.7 8338/2.2=67...(14) HG2 GLU 75 + QE PHE 99 OK 35 56 70 90 4.3-4.9 1.8/9945=50, 3.0/2301=23...(9) HB2 GLU 101 - QE PHE 99 far 0 82 0 - 8.1-9.2 HB2 GLN 81 - QE PHE 99 far 0 80 0 - 8.7-10.6 HB2 PRO 100 - QE PHE 99 far 0 62 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 10398 from cnoeabs.peaks (2.26, 7.06, 130.20 ppm; 4.13 A): 3 out of 11 assignments used, quality = 1.00: HG3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.6-4.2 8337/2.2=84, 1.8/9946=69...(12) HB2 GLU 75 + QE PHE 99 OK 86 88 100 98 2.2-3.2 9962/9922=38...(14) HB3 GLU 75 + QE PHE 99 OK 85 87 100 97 2.0-2.5 3.0/9945=35...(14) HB3 GLN 72 - QE PHE 99 far 0 83 0 - 6.4-7.3 HG3 GLU 101 - QE PHE 99 far 0 78 0 - 6.7-7.8 HG2 GLN 96 - QE PHE 99 far 0 89 0 - 7.3-9.1 HG2 GLN 72 - QE PHE 99 far 0 62 0 - 7.4-8.1 HG2 GLU 101 - QE PHE 99 far 0 79 0 - 8.3-9.4 HB3 GLN 49 - QE PHE 40 far 0 97 0 - 8.8-9.1 HG3 GLU 94 - QE PHE 99 far 0 85 0 - 9.0-10.4 HG2 GLN 49 - QE PHE 40 far 0 69 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 10399 from cnoeabs.peaks (1.10, 7.06, 130.20 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 51 + QE PHE 40 OK 100 100 100 100 3.2-3.7 3.1/8156=82, 3.0/8325=77...(16) HD3 LYS 98 + QE PHE 99 OK 86 86 100 100 2.7-3.9 10148/2.2=83...(16) HG LEU 51 - QE PHE 40 far 0 100 0 - 5.3-5.6 HB VAL 14 - QE PHE 99 far 0 79 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 10400 from cnoeabs.peaks (1.00, 7.06, 130.20 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: QG2 THR 37 + QE PHE 40 OK 100 100 100 100 3.3-3.9 2.1/10395=62...(17) HB3 GLN 50 + QE PHE 40 OK 22 75 30 96 3.9-4.2 10754/2.2=44, ~10752=37...(12) QG1 VAL 25 - QE PHE 40 far 0 87 0 - 6.1-6.4 QG2 THR 74 - QE PHE 99 far 0 50 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 10402 from cnoeabs.peaks (0.85, 7.06, 130.20 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 51 + QE PHE 40 OK 100 100 100 100 3.0-3.1 8156=99, 9220/2.2=55...(23) HD2 LYS 98 + QE PHE 99 OK 60 80 80 94 2.8-4.9 ~10148=39, ~10162=36...(16) QG2 VAL 25 - QE PHE 40 far 0 100 0 - 4.3-4.6 QG2 VAL 102 - QE PHE 99 far 0 85 0 - 4.3-5.1 QD1 LEU 12 - QE PHE 40 far 0 100 0 - 6.1-6.6 QD1 LEU 12 - QE PHE 99 far 0 88 0 - 7.9-8.4 QG1 VAL 103 - QE PHE 99 far 0 76 0 - 9.9-10.5 QD1 LEU 17 - QE PHE 40 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10405 from cnoeabs.peaks (9.32, 6.96, 131.04 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: H PHE 41 + QE PHE 41 OK 97 97 100 100 4.3-5.1 6503/2.2=97...(5) H TRP 42 + QE PHE 41 OK 87 90 100 97 5.3-6.0 9236/11151=74...(4) Violated in 0 structures by 0.00 A. Peak 10406 from cnoeabs.peaks (2.46, 6.96, 131.04 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.95: HB3 ASN 20 + QE PHE 41 OK 95 97 100 99 3.0-5.2 8113/2.2=91, ~8112=75...(4) HG2 GLN 19 - QE PHE 41 far 0 65 0 - 7.5-10.7 HE3 LYS 13 - QE PHE 41 far 0 89 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 10407 from cnoeabs.peaks (0.83, 6.96, 131.04 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 17 + QE PHE 41 OK 99 99 100 100 1.9-2.2 474/2.2=94, 2.1/10830=87...(11) QD2 LEU 17 + QE PHE 41 OK 96 96 100 100 2.9-4.2 10830=99, ~474=66...(14) QD1 LEU 109 - QE PHE 41 far 5 97 5 - 4.6-17.0 HG LEU 15 - QE PHE 41 far 0 97 0 - 6.9-7.6 QG2 ILE 23 - QE PHE 41 far 0 85 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 10408 from cnoeabs.peaks (0.12, 6.96, 131.04 ppm; 5.09 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 15 + QE PHE 41 OK 100 100 100 100 4.1-4.9 8821/2.2=81, 8102=81...(5) QB ALA 22 + QE PHE 41 OK 99 99 100 100 3.1-3.6 8135/2.2=98, 11151=96...(12) Violated in 0 structures by 0.00 A. Peak 10409 from cnoeabs.peaks (5.14, 7.34, 121.96 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 46 + HZ3 TRP 42 OK 93 97 100 96 5.9-5.9 9262/2.5=95, ~10715=8 HA ASN 20 - HZ3 TRP 42 far 0 65 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10410 from cnoeabs.peaks (5.14, 8.16, 120.29 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 46 + HE3 TRP 42 OK 98 98 100 100 4.1-4.2 9262=99, 6561/9263=94...(5) HA ASN 20 - HE3 TRP 42 far 0 71 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 10506 from cnoeabs.peaks (2.17, 7.30, 131.10 ppm; 5.84 A): 4 out of 10 assignments used, quality = 0.98: HB VAL 102 + QE PHE 104 OK 77 77 100 100 2.0-2.1 4.0/10196=80, ~11147=77...(16) HG12 ILE 90 + QE PHE 79 OK 73 73 100 100 3.1-5.0 2.1/10685=100, 9484=57...(6) HB3 GLU 94 + QE PHE 79 OK 50 95 100 53 4.1-5.3 3562/10685=32, 9484=21 HG3 GLN 96 + QE PHE 104 OK 45 60 75 100 5.2-6.2 3.5/10958=66...(10) HG2 GLU 94 - QE PHE 79 far 0 91 0 - 6.0-7.2 HB3 GLU 94 - QE PHE 104 far 0 83 0 - 7.4-8.4 HG12 ILE 90 - QE PHE 104 far 0 61 0 - 8.0-9.6 HG2 GLU 94 - QE PHE 104 far 0 78 0 - 8.8-10.1 HB VAL 102 - QE PHE 79 far 0 90 0 - 9.4-10.1 HG3 GLN 96 - QE PHE 79 far 0 71 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10507 from cnoeabs.peaks (0.93, 7.30, 131.10 ppm; 5.47 A): 2 out of 9 assignments used, quality = 0.98: QG1 VAL 76 + QE PHE 104 OK 87 87 100 100 2.5-3.6 9918/2.2=96...(14) QG1 VAL 14 + QE PHE 104 OK 81 81 100 100 2.2-3.1 2.1/8817=95, 11228=90...(12) QG2 VAL 103 - QE PHE 104 far 0 58 0 - 5.6-6.4 QG1 VAL 76 - QE PHE 79 far 0 98 0 - 6.2-6.9 HB2 LEU 15 - QE PHE 104 far 0 68 0 - 7.2-8.3 QG1 VAL 14 - QE PHE 79 far 0 93 0 - 7.7-8.8 QG2 THR 74 - QE PHE 79 far 0 71 0 - 9.2-10.0 QG2 THR 74 - QE PHE 104 far 0 60 0 - 9.7-10.5 QG1 VAL 69 - QE PHE 104 far 0 52 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 10508 from cnoeabs.peaks (0.85, 7.30, 131.10 ppm; 4.87 A): 2 out of 13 assignments used, quality = 0.98: QG2 VAL 102 + QE PHE 104 OK 88 88 100 100 3.2-3.7 11147/2.2=84...(17) HD2 LYS 98 + QE PHE 79 OK 85 94 95 95 3.3-5.8 ~10700=44, 10147=44...(10) QG1 VAL 103 - QE PHE 104 far 0 77 0 - 5.7-6.5 HD2 LYS 98 - QE PHE 104 far 0 82 0 - 6.7-9.2 QD1 LEU 12 - QE PHE 104 far 0 91 0 - 6.8-7.6 QG2 ILE 11 - QE PHE 104 far 0 91 0 - 7.2-7.8 HG LEU 15 - QE PHE 104 far 0 90 0 - 7.5-8.6 QG2 VAL 102 - QE PHE 79 far 0 99 0 - 8.2-8.8 QD1 LEU 17 - QE PHE 104 far 0 86 0 - 8.3-9.8 QD2 LEU 17 - QE PHE 104 far 0 90 0 - 8.7-9.9 QG2 VAL 25 - QE PHE 104 far 0 91 0 - 8.7-9.4 QD1 LEU 109 - QE PHE 104 far 0 90 0 - 9.4-15.3 HB2 LYS 84 - QE PHE 79 far 0 98 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 10509 from cnoeabs.peaks (0.65, 7.30, 131.10 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.97: QD1 ILE 90 + QE PHE 79 OK 97 97 100 100 2.0-3.5 10685=97, 2.1/9484=48...(8) QD2 LEU 12 + QE PHE 104 OK 24 81 35 84 4.6-5.5 8073/8585=43...(4) QD1 ILE 90 - QE PHE 104 far 0 86 0 - 5.5-6.8 QD2 LEU 12 - QE PHE 79 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10510 from cnoeabs.peaks (0.57, 7.30, 131.10 ppm; 6.00 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 83 + QE PHE 79 OK 99 99 100 100 2.0-3.4 2.1/10584=100...(11) QD1 LEU 83 + QE PHE 79 OK 75 75 100 100 3.1-4.0 ~10590=88, 10584=75...(9) QD1 LEU 83 - QE PHE 104 far 9 63 15 - 5.9-6.9 QD2 LEU 83 - QE PHE 104 far 0 90 0 - 7.6-8.3 QD1 ILE 77 - QE PHE 104 far 0 85 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10511 from cnoeabs.peaks (-0.03, 7.30, 131.10 ppm; 5.58 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 79 OK 99 100 100 99 3.4-5.0 10124/10685=88...(5) QB ALA 95 + QE PHE 104 OK 91 91 100 100 2.4-3.4 10131/2.2=93...(6) HB VAL 21 - QE PHE 104 far 0 89 0 - 5.8-6.9 HB VAL 21 - QE PHE 79 far 0 99 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 10512 from cnoeabs.peaks (5.10, 6.81, 114.23 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HA ASN 20 + HZ2 TRP 80 OK 99 99 100 100 2.1-2.7 3.0/5698=92...(6) Violated in 0 structures by 0.00 A. Peak 10513 from cnoeabs.peaks (4.49, 6.81, 114.23 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.79: HA GLN 19 + HZ2 TRP 80 OK 79 100 100 79 3.0-3.9 3.6/8114=77, 9425/10902=7 HA GLN 89 - HZ2 TRP 80 far 0 99 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 10515 from cnoeabs.peaks (3.87, 6.87, 124.11 ppm; 5.77 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 43 + HH2 TRP 80 OK 100 100 100 100 2.9-3.7 11129=100, 1.8/9247=90...(7) HA GLN 81 + HH2 TRP 80 OK 99 100 100 99 4.8-5.7 10661/2.4=93...(5) Violated in 0 structures by 0.00 A. Peak 10517 from cnoeabs.peaks (2.72, 6.81, 114.23 ppm; 5.79 A): 1 out of 3 assignments used, quality = 0.89: HE2 LYS 84 + HZ2 TRP 80 OK 89 89 100 100 3.0-5.9 1.8/11007=88...(7) HB3 ASP 18 - HZ2 TRP 80 far 0 85 0 - 6.4-7.6 HB2 ASP 18 - HZ2 TRP 80 far 0 80 0 - 6.8-8.6 Violated in 2 structures by 0.01 A. Peak 10704 from cnoeabs.peaks (3.50, 6.93, 128.27 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 76 + HZ PHE 99 OK 96 96 100 100 2.6-3.4 9922/2.2=94...(16) HA ALA 95 - HZ PHE 99 far 0 75 0 - 5.5-6.6 HB3 TRP 80 - HZ PHE 99 far 0 73 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 10705 from cnoeabs.peaks (0.93, 6.93, 128.27 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 76 + HZ PHE 99 OK 99 99 100 100 4.3-5.0 2.1/10984=100, 10985=96...(15) QG2 THR 74 - HZ PHE 99 far 0 75 0 - 6.8-7.5 QG1 VAL 14 - HZ PHE 99 far 0 95 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 10709 from cnoeabs.peaks (0.81, 7.15, 127.26 ppm; 6.00 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 17 - HD1 TRP 16 far 10 65 15 - 5.9-6.8 QD1 LEU 17 - HD1 TRP 16 far 0 79 0 - 6.8-7.8 QG2 ILE 90 - HD1 TRP 16 far 0 84 0 - 7.3-8.9 QD1 LEU 109 - HD1 TRP 16 far 0 69 0 - 7.4-15.0 HG LEU 15 - HD1 TRP 16 far 0 69 0 - 8.1-8.8 QG2 ILE 23 - HD1 TRP 16 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 10710 from cnoeabs.peaks (11.11, 6.83, 127.11 ppm; 5.93 A): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 42 + HD1 TRP 42 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 10711 from cnoeabs.peaks (7.29, 6.83, 127.11 ppm; 5.85 A): 1 out of 5 assignments used, quality = 0.99: HE3 TRP 80 + HD1 TRP 42 OK 99 100 100 100 4.9-5.6 2.5/10712=83...(8) HH2 TRP 42 - HD1 TRP 42 far 0 94 0 - 6.6-6.6 H ASN 20 - HD1 TRP 42 far 0 95 0 - 6.7-7.0 HE22 GLN 81 - HD1 TRP 42 far 0 59 0 - 7.4-12.3 QE PHE 104 - HD1 TRP 42 far 0 95 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 10712 from cnoeabs.peaks (7.22, 6.83, 127.11 ppm; 5.49 A): 1 out of 1 assignment used, quality = 0.99: HZ3 TRP 80 + HD1 TRP 42 OK 99 100 100 99 4.8-5.5 10777/2.6=74...(8) Violated in 1 structures by 0.00 A. Peak 10713 from cnoeabs.peaks (3.52, 6.83, 127.11 ppm; 5.30 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 43 + HD1 TRP 42 OK 98 99 100 99 5.1-5.2 1.8/8563=92, 11130=70...(4) HA PRO 43 + HD1 TRP 42 OK 92 100 100 92 4.6-4.7 3.6/8563=72...(4) HA VAL 76 - HD1 TRP 42 far 0 100 0 - 9.6-10.2 HA THR 74 - HD1 TRP 42 far 0 85 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 10714 from cnoeabs.peaks (0.30, 6.83, 127.11 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 21 + HD1 TRP 42 OK 99 99 100 100 2.0-2.2 10860/2.6=85...(9) QG2 VAL 76 - HD1 TRP 42 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 10715 from cnoeabs.peaks (3.16, 8.16, 120.29 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: HB2 TRP 42 + HE3 TRP 42 OK 98 98 100 100 2.4-2.4 4.2=100 HB3 TRP 42 + HE3 TRP 42 OK 98 98 100 100 3.9-3.9 4.2=100 HB3 ASP 46 + HE3 TRP 42 OK 35 99 35 100 6.1-6.2 3.0/9262=94, 4.6/9263=81...(5) Violated in 0 structures by 0.00 A. Peak 10716 from cnoeabs.peaks (1.45, 8.16, 120.29 ppm; 5.82 A): 2 out of 4 assignments used, quality = 0.94: QB ALA 47 + HE3 TRP 42 OK 87 87 100 100 4.3-4.3 2.9/9263=95, 9282=87...(9) HG2 PRO 43 + HE3 TRP 42 OK 52 79 100 65 5.5-5.6 3.8/11283=58, 10780/4.7=16 QB ALA 45 - HE3 TRP 42 far 0 95 0 - 6.4-6.5 HB ILE 77 - HE3 TRP 42 far 0 99 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 10717 from cnoeabs.peaks (-0.32, 6.83, 127.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: QG2 ILE 77 + HD1 TRP 42 OK 99 99 100 100 3.9-4.3 9967=99, 10790/2.6=75...(9) Violated in 0 structures by 0.00 A. Peak 10718 from cnoeabs.peaks (7.88, 8.16, 120.29 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.93: H ALA 47 + HE3 TRP 42 OK 93 93 100 100 4.0-4.0 9263=93, 2.9/9282=93...(7) Violated in 0 structures by 0.00 A. Peak 10723 from cnoeabs.peaks (11.13, 7.22, 121.83 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 42 + HZ3 TRP 80 OK 98 98 100 100 3.2-3.8 10777=98, 2.6/10712=84...(8) Violated in 0 structures by 0.00 A. Peak 10725 from cnoeabs.peaks (3.52, 6.87, 124.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 43 + HH2 TRP 80 OK 97 97 100 100 3.6-4.2 1.8/11129=100, 9247=96...(8) HA PRO 43 - HH2 TRP 80 far 0 100 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 10726 from cnoeabs.peaks (5.10, 6.87, 124.11 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 20 + HH2 TRP 80 OK 97 97 100 100 2.8-3.7 10512/2.5=91, ~8114=74...(7) Violated in 0 structures by 0.00 A. Peak 10727 from cnoeabs.peaks (1.97, 7.04, 131.16 ppm; 5.55 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLN 27 + QD PHE 10 OK 100 100 100 100 3.9-4.1 3.0/9015=95...(16) HB3 GLN 27 + QD PHE 10 OK 100 100 100 100 3.4-3.6 3.0/9015=95...(18) HB VAL 69 - QD PHE 10 far 0 100 0 - 5.7-5.9 HB VAL 6 - QD PHE 10 far 0 90 0 - 7.1-11.8 HB2 GLU 54 - QD PHE 10 far 0 95 0 - 7.9-8.6 HB3 LEU 70 - QD PHE 10 far 0 86 0 - 9.2-9.5 HB3 GLU 63 - QD PHE 10 far 0 76 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 10728 from cnoeabs.peaks (2.44, 7.04, 131.16 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.96: HB2 ASP 65 + QD PHE 10 OK 96 96 100 100 2.6-3.7 8424/2.2=82, 8423=79...(10) Violated in 0 structures by 0.00 A. Peak 10729 from cnoeabs.peaks (2.27, 7.30, 132.56 ppm; 4.50 A): 2 out of 8 assignments used, quality = 1.00: HB2 GLU 75 + QD PHE 99 OK 99 100 100 100 3.5-3.8 10501/10168=61...(17) HB3 GLU 75 + QD PHE 99 OK 98 100 100 98 3.8-4.5 ~9945=39, 10851/2.2=35...(16) HG3 GLU 101 - QD PHE 99 far 0 96 0 - 4.9-5.8 HG2 GLN 96 - QD PHE 99 far 0 100 0 - 5.3-7.2 HB3 GLN 72 - QD PHE 99 far 0 99 0 - 5.7-6.3 HG2 GLU 101 - QD PHE 99 far 0 97 0 - 6.4-7.3 HG2 GLN 72 - QD PHE 99 far 0 85 0 - 6.6-7.2 HG3 GLU 94 - QD PHE 99 far 0 95 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10730 from cnoeabs.peaks (2.21, 7.30, 132.56 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.85: HB VAL 102 + QD PHE 99 OK 85 85 100 100 4.1-4.4 2.1/10916=71, ~10216=62...(11) HG3 GLN 96 - QD PHE 99 far 0 96 0 - 6.9-8.7 HG3 GLU 94 - QD PHE 99 far 0 59 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 10731 from cnoeabs.peaks (1.29, 7.30, 132.56 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.96: HB3 LYS 98 + QD PHE 99 OK 96 96 100 100 3.1-3.9 3.5/10148=66...(20) QB ALA 93 - QD PHE 99 far 0 94 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 10732 from cnoeabs.peaks (3.49, 7.30, 132.56 ppm; 5.10 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 95 + QD PHE 99 OK 96 98 100 99 3.0-4.3 2.1/10856=81, 8521=57...(6) HA VAL 76 + QD PHE 99 OK 69 69 100 100 3.4-4.1 3.2/10168=81...(18) HB3 TRP 80 - QD PHE 99 far 0 97 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 10733 from cnoeabs.peaks (3.63, 7.30, 132.56 ppm; 4.75 A): 2 out of 3 assignments used, quality = 0.99: HD3 PRO 100 + QD PHE 99 OK 99 99 100 100 3.7-4.1 4.5=100 HB3 PHE 79 + QD PHE 99 OK 24 69 35 100 4.4-5.2 2.4/10846=72, ~10841=50...(10) HA2 GLY 97 - QD PHE 99 far 0 71 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 10734 from cnoeabs.peaks (3.81, 7.30, 132.56 ppm; 5.50 A increased from 5.18 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 98 + QD PHE 99 OK 100 100 100 100 4.9-5.5 2747/10148=85...(7) HB2 PHE 79 + QD PHE 99 OK 87 87 100 100 4.6-5.5 2.4/10846=89, ~11094=67...(14) HA ALA 73 - QD PHE 99 far 0 100 0 - 6.4-6.8 HB3 TRP 16 - QD PHE 99 far 0 69 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 10735 from cnoeabs.peaks (0.84, 6.61, 133.02 ppm; 5.71 A): 3 out of 11 assignments used, quality = 1.00: HG LEU 15 + QD TYR 39 OK 95 100 95 100 4.9-5.9 2.1/8822=93, 2.1/8825=87...(11) QD1 LEU 17 + QD TYR 39 OK 87 100 90 96 4.9-5.9 8126/8134=94, 394/8825=36 QG2 ILE 23 + QD TYR 39 OK 46 69 70 94 5.1-6.1 3.2/10773=67...(4) QD1 LEU 109 - QD TYR 39 far 5 100 5 - 4.0-15.4 QD2 LEU 17 - QD TYR 39 far 0 100 0 - 6.0-7.1 QG2 VAL 25 - QD TYR 39 far 0 99 0 - 6.8-7.5 QD1 LEU 12 - QD TYR 39 far 0 99 0 - 7.1-7.8 QD1 LEU 51 - QD TYR 39 far 0 92 0 - 7.5-8.1 QG1 VAL 103 - QD TYR 39 far 0 69 0 - 7.8-8.3 QG2 ILE 11 - QD TYR 39 far 0 97 0 - 9.4-9.9 QG2 VAL 102 - QD TYR 39 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 10736 from cnoeabs.peaks (0.13, 6.61, 133.02 ppm; 4.36 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 22 + QD TYR 39 OK 100 100 100 100 1.9-2.2 8134=100, 8129/2.5=86...(12) QD1 LEU 15 + QD TYR 39 OK 99 99 100 100 2.6-3.7 8822=74, 8101/2.2=56...(11) Violated in 0 structures by 0.00 A. Peak 10737 from cnoeabs.peaks (0.20, 6.61, 133.02 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 24 + QD TYR 39 OK 99 99 100 100 2.3-3.5 8147=99, 8146/3.7=83...(10) QG1 VAL 102 - QD TYR 39 far 0 89 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 10738 from cnoeabs.peaks (0.44, 6.35, 117.96 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 15 + QE TYR 39 OK 100 100 100 100 4.1-4.9 8104=99, 2.1/8101=94...(10) QD2 LEU 51 - QE TYR 39 far 0 65 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 10739 from cnoeabs.peaks (1.60, 6.35, 117.96 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.97: HB3 LYS 13 + QE TYR 39 OK 97 100 100 97 3.7-4.8 3.0/8537=77...(3) HB ILE 11 - QE TYR 39 far 0 73 0 - 8.8-9.8 HG13 ILE 77 - QE TYR 39 far 0 84 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 10740 from cnoeabs.peaks (4.51, 6.61, 133.02 ppm; 5.74 A): 1 out of 2 assignments used, quality = 0.98: HA TYR 39 + QD TYR 39 OK 98 98 100 100 2.6-3.1 3.7=100 HA SER 107 - QD TYR 39 far 0 75 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 10741 from cnoeabs.peaks (4.23, 6.61, 133.02 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 24 + QD TYR 39 OK 86 86 100 100 4.4-5.3 2.1/8147=98, ~8972=72...(10) HA SER 38 + QD TYR 39 OK 85 98 100 87 3.0-4.3 1084/4.5=86 HA ALA 47 - QD TYR 39 far 0 100 0 - 8.1-8.8 HA LEU 109 - QD TYR 39 far 0 75 0 - 8.1-18.1 Violated in 0 structures by 0.00 A. Peak 10742 from cnoeabs.peaks (7.72, 6.61, 133.02 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: H TYR 39 + QD TYR 39 OK 100 100 100 100 2.1-3.0 4.5=100 HE3 TRP 16 - QD TYR 39 far 0 65 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 10743 from cnoeabs.peaks (8.90, 6.61, 133.02 ppm; 6.00 A): 2 out of 3 assignments used, quality = 1.00: H LEU 15 + QD TYR 39 OK 98 98 100 100 3.7-5.0 8887/8134=95...(7) H ALA 24 + QD TYR 39 OK 95 95 100 100 4.6-5.8 2.9/8147=93, 8963/2.2=80...(9) H SER 105 - QD TYR 39 far 0 57 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 10744 from cnoeabs.peaks (9.07, 6.61, 133.02 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QD TYR 39 OK 100 100 100 100 3.4-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 10745 from cnoeabs.peaks (8.89, 6.35, 117.96 ppm; 5.67 A): 2 out of 4 assignments used, quality = 1.00: H LEU 15 + QE TYR 39 OK 99 99 100 100 2.8-4.3 8887/8890=76...(8) H ALA 24 + QE TYR 39 OK 69 69 100 100 4.5-5.8 2.9/8972=80, 8963=66...(9) H SER 105 - QE TYR 39 far 4 89 5 - 5.8-6.8 H LYS 13 - QE TYR 39 far 0 71 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 10746 from cnoeabs.peaks (0.92, 6.35, 117.96 ppm; 5.66 A): 2 out of 4 assignments used, quality = 0.73: HB2 LEU 15 + QE TYR 39 OK 65 65 100 100 2.0-2.6 3.1/8104=80, 3.1/8101=78...(10) QG1 VAL 14 + QE TYR 39 OK 22 82 55 49 5.0-6.0 4.2/11050=39, 8949/8890=16 QG2 VAL 103 - QE TYR 39 far 0 84 0 - 7.5-8.1 QG1 VAL 76 - QE TYR 39 far 0 92 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 10747 from cnoeabs.peaks (0.18, 6.35, 117.96 ppm; 5.82 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 24 + QE TYR 39 OK 96 96 100 100 2.5-3.5 8972=95, 8147/2.2=94...(10) Violated in 0 structures by 0.00 A. Peak 10748 from cnoeabs.peaks (7.68, 7.12, 132.45 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.99: H LEU 51 + QD PHE 40 OK 96 96 100 100 4.0-4.5 2.9/10756=96...(20) H TYR 39 + QD PHE 40 OK 73 75 100 98 5.0-5.4 3.0/10353=89, 4.6/6488=83 Violated in 0 structures by 0.00 A. Peak 10749 from cnoeabs.peaks (9.07, 7.12, 132.45 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H PHE 40 + QD PHE 40 OK 100 100 100 100 3.6-3.6 6488=100, 6486/2.5=80...(10) Violated in 0 structures by 0.00 A. Peak 10750 from cnoeabs.peaks (9.30, 7.12, 132.45 ppm; 6.00 A): 1 out of 3 assignments used, quality = 1.00: H PHE 41 + QD PHE 40 OK 100 100 100 100 3.8-4.2 4.6=100 H TRP 42 - QD PHE 40 far 0 100 0 - 7.4-7.5 H LEU 36 - QD PHE 40 far 0 82 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10752 from cnoeabs.peaks (1.61, 7.12, 132.45 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.97: HB2 GLN 50 + QD PHE 40 OK 97 97 100 100 3.2-3.7 1.8/10754=91...(14) HG13 ILE 77 - QD PHE 40 far 0 59 0 - 7.9-8.4 HB2 ARG 44 - QD PHE 40 far 0 99 0 - 7.9-8.6 HB3 LYS 13 - QD PHE 40 far 0 98 0 - 9.3-9.8 HB2 LEU 55 - QD PHE 40 far 0 99 0 - 9.3-9.9 HG2 ARG 44 - QD PHE 40 far 0 59 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 10753 from cnoeabs.peaks (1.43, 7.12, 132.45 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 47 + QD PHE 40 OK 100 100 100 100 3.4-3.6 9289=100, 8309/2.5=82...(21) QB ALA 45 + QD PHE 40 OK 56 63 100 88 4.0-4.2 9233/6497=49...(7) HB3 LYS 52 - QD PHE 40 far 0 65 0 - 8.1-8.8 HG LEU 70 - QD PHE 40 far 0 100 0 - 8.7-9.3 QB ALA 57 - QD PHE 40 far 0 99 0 - 9.3-9.7 HB ILE 77 - QD PHE 40 far 0 77 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 10754 from cnoeabs.peaks (1.02, 7.12, 132.45 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: HB3 GLN 50 + QD PHE 40 OK 99 100 100 100 3.4-3.6 1.8/10752=63...(15) QG2 THR 37 - QD PHE 40 far 0 82 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 10755 from cnoeabs.peaks (0.77, 7.12, 132.45 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.95: QD1 ILE 23 + QD PHE 40 OK 95 95 100 100 2.7-3.1 8904=95, 2.1/8902=80...(18) QG2 ILE 23 - QD PHE 40 far 0 71 0 - 5.0-5.3 HG2 LYS 52 - QD PHE 40 far 0 88 0 - 7.5-9.0 QG2 VAL 69 - QD PHE 40 far 0 99 0 - 8.1-8.4 QD2 LEU 36 - QD PHE 40 far 0 91 0 - 8.3-8.6 QD2 LEU 109 - QD PHE 40 far 0 95 0 - 8.7-21.7 Violated in 0 structures by 0.00 A. Peak 10756 from cnoeabs.peaks (3.47, 7.12, 132.45 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 51 + QD PHE 40 OK 95 100 95 100 3.9-4.5 8325/2.2=86...(17) HB2 SER 38 - QD PHE 40 far 10 97 10 - 4.1-4.6 HA GLN 49 - QD PHE 40 far 0 92 0 - 7.7-7.9 Violated in 1 structures by 0.01 A. Peak 10757 from cnoeabs.peaks (3.68, 7.12, 132.45 ppm; 5.76 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.93: HA GLN 50 + QD PHE 40 OK 93 93 100 100 5.3-5.7 3.0/10754=92...(12) HB3 SER 38 - QD PHE 40 far 14 91 15 - 5.7-6.0 HA LEU 55 - QD PHE 40 far 0 82 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 10758 from cnoeabs.peaks (3.69, 7.06, 130.20 ppm; 5.32 A): 3 out of 7 assignments used, quality = 1.00: HA GLN 50 + QE PHE 40 OK 99 100 100 100 4.7-5.2 10757/2.2=66, ~10754=58...(11) HB3 SER 38 + QE PHE 40 OK 98 99 100 99 4.2-4.8 1.8/8271=75, 8272=69...(7) HB3 PHE 79 + QE PHE 99 OK 70 70 100 100 2.3-2.9 9992/2.2=80...(13) HA GLN 96 - QE PHE 99 far 0 88 0 - 6.1-7.6 HA LEU 55 - QE PHE 40 far 0 96 0 - 7.9-8.2 HA2 GLY 97 - QE PHE 99 far 0 69 0 - 8.5-8.8 HA LEU 83 - QE PHE 99 far 0 88 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10759 from cnoeabs.peaks (0.47, 7.12, 132.45 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 51 + QD PHE 40 OK 100 100 100 100 4.4-4.6 2.1/9220=84...(24) QG2 VAL 14 - QD PHE 40 far 0 82 0 - 7.3-7.8 HG12 ILE 77 - QD PHE 40 far 0 85 0 - 7.4-8.0 HB2 LYS 52 - QD PHE 40 far 0 100 0 - 9.3-9.9 QD2 LEU 15 - QD PHE 40 far 0 69 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 10760 from cnoeabs.peaks (4.59, 7.09, 128.43 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: HB THR 37 + HZ PHE 40 OK 100 100 100 100 2.6-3.6 10395/2.2=96, ~10400=74...(13) Violated in 0 structures by 0.00 A. Peak 10762 from cnoeabs.peaks (4.24, 7.06, 130.20 ppm; 6.00 A): 3 out of 5 assignments used, quality = 1.00: HA SER 38 + QE PHE 40 OK 99 100 100 100 5.1-5.8 3.0/10881=80...(8) HA ALA 24 + QE PHE 40 OK 99 99 100 100 4.3-4.9 8966/2.2=97...(6) HA ALA 47 + QE PHE 40 OK 96 96 100 100 5.0-5.2 9288/2.2=87, ~9289=83...(10) HB THR 74 - QE PHE 99 far 0 80 0 - 7.1-7.6 HA VAL 102 - QE PHE 99 far 0 89 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 10763 from cnoeabs.peaks (3.47, 7.09, 128.43 ppm; 5.94 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 51 + HZ PHE 40 OK 100 100 100 100 4.1-4.6 8325/2.2=100...(16) HB2 SER 38 + HZ PHE 40 OK 90 91 100 99 3.6-4.5 8271/2.2=69, ~8272=55...(9) HA GLN 49 - HZ PHE 40 far 0 98 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 10764 from cnoeabs.peaks (2.35, 7.09, 128.43 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 54 + HZ PHE 40 OK 100 100 100 100 2.2-2.7 1.8/8337=97, 9946/2.2=81...(17) Violated in 0 structures by 0.00 A. Peak 10765 from cnoeabs.peaks (2.26, 7.09, 128.43 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 54 + HZ PHE 40 OK 100 100 100 100 2.8-3.4 8337=97, 1.8/10764=81...(15) Violated in 0 structures by 0.00 A. Peak 10766 from cnoeabs.peaks (2.14, 7.09, 128.43 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 54 + HZ PHE 40 OK 100 100 100 100 3.9-4.5 1637/8337=96...(17) Violated in 0 structures by 0.00 A. Peak 10767 from cnoeabs.peaks (1.00, 7.09, 128.43 ppm; 5.14 A): 2 out of 3 assignments used, quality = 1.00: QG2 THR 37 + HZ PHE 40 OK 100 100 100 100 3.6-4.3 10400/2.2=90...(13) HB3 GLN 50 + HZ PHE 40 OK 69 75 100 91 4.8-5.2 10754/3.8=51...(6) QG1 VAL 25 - HZ PHE 40 far 0 87 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 10768 from cnoeabs.peaks (0.85, 7.09, 128.43 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 51 + HZ PHE 40 OK 99 99 100 100 4.8-4.9 8156/2.2=100...(16) QG2 VAL 25 - HZ PHE 40 far 0 100 0 - 6.1-6.5 QD1 LEU 12 - HZ PHE 40 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 10769 from cnoeabs.peaks (0.28, 7.06, 130.20 ppm; 5.46 A): 2 out of 4 assignments used, quality = 0.94: QG2 VAL 76 + QE PHE 99 OK 83 83 100 100 3.0-3.4 10984/2.2=95...(20) HG2 LYS 98 + QE PHE 99 OK 66 66 100 100 3.3-5.5 ~10148=63, ~10162=60...(15) QG1 VAL 21 - QE PHE 99 far 0 64 0 - 6.9-7.4 QG1 VAL 21 - QE PHE 40 far 0 79 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 10771 from cnoeabs.peaks (4.52, 7.12, 132.45 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 39 + QD PHE 40 OK 99 99 100 100 4.3-4.6 10353=99, 6480/6488=88...(4) HA ALA 45 - QD PHE 40 far 0 100 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 10772 from cnoeabs.peaks (5.06, 7.06, 130.20 ppm; 5.85 A): 1 out of 2 assignments used, quality = 0.79: HA PHE 40 + QE PHE 40 OK 79 79 100 100 4.3-4.5 5.6=100 HA PRO 35 - QE PHE 40 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 10773 from cnoeabs.peaks (0.48, 6.70, 125.35 ppm; 5.31 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 51 + HD1 TRP 48 OK 100 100 100 100 3.2-3.9 10423=100, 8495/8478=96...(8) HG12 ILE 77 - HD1 TRP 48 far 0 90 0 - 6.1-6.5 HB2 LYS 52 - HD1 TRP 48 far 0 100 0 - 7.2-8.4 QG2 VAL 14 - HD1 TRP 48 far 0 87 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 10776 from cnoeabs.peaks (0.05, 7.30, 120.80 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.87: HG13 ILE 61 + HE3 TRP 60 OK 87 92 100 94 5.6-5.7 4.6/6795=64...(4) HG12 ILE 61 - HE3 TRP 60 far 0 96 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 10778 from cnoeabs.peaks (1.57, 7.20, 127.30 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.98: HB3 LYS 58 + HD1 TRP 60 OK 98 98 100 100 4.4-4.4 9618/6794=87...(16) HG LEU 36 - HD1 TRP 60 far 0 100 0 - 8.4-8.7 QB ALA 62 - HD1 TRP 60 far 0 99 0 - 8.4-8.6 HB2 LEU 55 - HD1 TRP 60 far 0 61 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 10779 from cnoeabs.peaks (1.35, 7.20, 127.30 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HD3 LYS 58 + HD1 TRP 60 OK 100 100 100 100 5.8-6.0 9596/2.6=94, ~9594=85...(15) Violated in 1 structures by 0.00 A. Peak 10780 from cnoeabs.peaks (0.34, 7.20, 127.30 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: HB2 LYS 58 + HD1 TRP 60 OK 99 99 100 100 2.7-2.7 6801/6794=93...(15) QG2 ILE 61 - HD1 TRP 60 far 0 100 0 - 6.5-6.5 QD2 LEU 55 - HD1 TRP 60 far 0 99 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 10781 from cnoeabs.peaks (2.26, 6.93, 128.27 ppm; 4.93 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 75 + HZ PHE 99 OK 99 99 100 100 3.3-4.2 10501/10984=73...(17) HB3 GLU 75 + HZ PHE 99 OK 98 99 100 99 2.7-3.8 ~9945=47, 10851/2.2=39...(16) HB3 GLN 72 - HZ PHE 99 far 0 95 0 - 8.5-9.4 HG3 GLU 101 - HZ PHE 99 far 0 91 0 - 9.1-10.2 HG2 GLN 72 - HZ PHE 99 far 0 73 0 - 9.1-9.7 HG2 GLN 96 - HZ PHE 99 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 10782 from cnoeabs.peaks (3.66, 6.93, 128.27 ppm; 5.78 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 79 + HZ PHE 99 OK 99 99 100 100 2.5-3.6 9992=99, 1.8/10849=97...(12) HD3 PRO 100 - HZ PHE 99 far 0 73 0 - 7.6-7.9 HA GLN 96 - HZ PHE 99 far 0 61 0 - 8.0-9.6 HA LEU 83 - HZ PHE 99 far 0 79 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 10783 from cnoeabs.peaks (0.30, 7.22, 121.83 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 21 + HZ3 TRP 80 OK 99 99 100 100 3.9-4.5 8875/2.5=96...(9) Violated in 0 structures by 0.00 A. Peak 10784 from cnoeabs.peaks (0.91, 7.36, 124.14 ppm; 6.00 A): 2 out of 2 assignments used, quality = 0.87: QG1 VAL 76 + HH2 TRP 16 OK 77 79 100 98 4.0-4.7 9915/2.4=79...(7) QG1 VAL 14 + HH2 TRP 16 OK 42 65 100 65 5.0-5.7 8834/7.3=34, 8483/4.3=34...(4) Violated in 0 structures by 0.00 A. Peak 10786 from cnoeabs.peaks (3.48, 7.36, 124.14 ppm; 6.00 A): 3 out of 3 assignments used, quality = 1.00: HB3 TRP 80 + HH2 TRP 16 OK 99 99 100 100 4.0-5.2 3.0/10008=99...(6) HA ALA 95 + HH2 TRP 16 OK 69 99 100 70 4.5-5.6 ~10934=44...(3) HA VAL 76 + HH2 TRP 16 OK 63 63 100 99 5.3-6.0 ~9915=74, 7152/11037=52...(9) Violated in 0 structures by 0.00 A. Peak 10787 from cnoeabs.peaks (4.72, 7.68, 119.97 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: HA TRP 16 + HE3 TRP 16 OK 99 99 100 100 2.6-3.5 4.8=100 HA PHE 79 - HE3 TRP 16 far 0 91 0 - 9.4-10.4 HA ILE 90 - HE3 TRP 16 far 0 61 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 10788 from cnoeabs.peaks (0.63, 7.48, 115.73 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 83 + HZ2 TRP 16 OK 78 78 100 99 1.9-2.1 10585=78, 2.1/10588=71...(6) QD1 ILE 90 + HZ2 TRP 16 OK 66 76 100 87 2.8-4.1 10686=77, 10297/2.5=27 Violated in 0 structures by 0.00 A. Peak 10790 from cnoeabs.peaks (0.11, 6.83, 129.42 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 15 + HZ PHE 41 OK 99 99 100 100 4.0-4.8 8821=98, 8102/2.2=81...(4) QB ALA 22 + HZ PHE 41 OK 96 96 100 100 3.7-4.2 11151/2.2=97, 11152=93...(8) Violated in 0 structures by 0.00 A. Peak 10792 from cnoeabs.peaks (0.32, 7.04, 131.16 ppm; 5.25 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 55 + QD PHE 10 OK 96 96 100 100 3.5-3.8 8248/8238=95...(8) QG2 ILE 61 + QD PHE 10 OK 84 89 95 100 5.1-5.4 8383/2.2=81...(10) HB2 LYS 58 - QD PHE 10 far 0 67 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 10793 from cnoeabs.peaks (0.32, 7.25, 131.12 ppm; 5.53 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 55 + QE PHE 10 OK 99 99 100 100 3.3-3.7 8248/8237=99, 11255=80...(13) QG2 ILE 61 + QE PHE 10 OK 95 95 100 100 4.0-4.3 8383=95, 11038/2.2=92...(18) HB2 LYS 58 - QE PHE 10 far 12 78 15 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 10796 from cnoeabs.peaks (3.88, 7.32, 129.98 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.88: HA ILE 61 + HZ PHE 10 OK 88 88 100 100 2.7-3.1 3.2/11038=92...(11) Violated in 0 structures by 0.00 A. Peak 10798 from cnoeabs.peaks (0.34, 7.32, 129.98 ppm; 5.49 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 61 + HZ PHE 10 OK 100 100 100 100 3.9-4.3 11038=98, 8383/2.2=94...(13) QD2 LEU 55 + HZ PHE 10 OK 91 97 100 93 4.7-5.2 9493/2.2=66...(6) HB2 LYS 58 - HZ PHE 10 far 5 100 5 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 10799 from cnoeabs.peaks (0.07, 7.32, 129.98 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.98: QD1 ILE 61 + HZ PHE 10 OK 77 77 100 100 2.0-2.6 3.3/11038=91...(15) HG12 ILE 61 + HZ PHE 10 OK 73 73 100 100 4.1-4.6 3.2/11038=92, ~8383=67...(13) HG13 ILE 61 + HZ PHE 10 OK 65 65 100 100 2.5-2.9 3.2/11038=92, ~8383=67...(13) Violated in 0 structures by 0.00 A. Peak 10801 from cnoeabs.peaks (1.10, 7.32, 129.98 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.60: QG2 THR 8 + HZ PHE 10 OK 60 92 100 66 4.0-4.4 8023=47, ~8021=25...(4) QG2 THR 5 - HZ PHE 10 far 0 77 0 - 7.8-12.2 HG3 ARG 66 - HZ PHE 10 far 0 80 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 10802 from cnoeabs.peaks (4.48, 7.04, 131.16 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.97: HA SER 9 + QD PHE 10 OK 97 97 100 100 2.8-3.2 8697=98, 3.6/6075=97...(8) HA ASN 68 - QD PHE 10 far 0 82 0 - 8.4-9.1 HA TRP 60 - QD PHE 10 far 0 80 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 10804 from cnoeabs.peaks (3.77, 7.48, 115.73 ppm; 6.00 A): 1 out of 4 assignments used, quality = 1.00: HA TRP 80 + HZ2 TRP 16 OK 100 100 100 100 3.3-4.2 10008/2.5=100, 10007=99...(10) HB3 TRP 16 - HZ2 TRP 16 far 0 100 0 - 6.2-6.2 HB2 PHE 79 - HZ2 TRP 16 far 0 95 0 - 7.1-8.2 HA LYS 84 - HZ2 TRP 16 far 0 73 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 10805 from cnoeabs.peaks (8.16, 7.69, 132.28 ppm; 5.62 A): 1 out of 1 assignment used, quality = 1.00: H PHE 79 + QD PHE 79 OK 100 100 100 100 3.9-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 10806 from cnoeabs.peaks (8.87, 7.69, 132.28 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: H TRP 80 + QD PHE 79 OK 98 98 100 100 3.7-4.2 4.5=100 H GLU 101 - QD PHE 79 far 0 95 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 10807 from cnoeabs.peaks (7.67, 7.36, 124.14 ppm; 4.31 A): 2 out of 5 assignments used, quality = 1.00: HE3 TRP 16 + HH2 TRP 16 OK 100 100 100 100 4.3-4.3 4.3=100 QD PHE 79 + HH2 TRP 16 OK 96 98 100 98 2.2-3.9 10586/11198=56...(11) H LYS 84 - HH2 TRP 16 far 0 96 0 - 7.3-8.2 H GLU 94 - HH2 TRP 16 far 0 80 0 - 7.8-8.7 HE22 GLN 96 - HH2 TRP 16 far 0 69 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 10808 from cnoeabs.peaks (8.88, 7.36, 124.14 ppm; 5.84 A): 1 out of 3 assignments used, quality = 1.00: H TRP 80 + HH2 TRP 16 OK 100 100 100 100 3.5-4.3 11037=100, 2.9/10008=98...(13) H LEU 15 - HH2 TRP 16 far 0 99 0 - 8.8-9.8 H SER 105 - HH2 TRP 16 far 0 91 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 10810 from cnoeabs.peaks (4.61, 6.90, 131.10 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 41 + QD PHE 41 OK 99 99 100 100 2.6-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 10811 from cnoeabs.peaks (7.49, 7.34, 121.96 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.94: HZ2 TRP 42 + HZ3 TRP 42 OK 94 94 100 100 4.3-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 10812 from cnoeabs.peaks (7.51, 7.50, 121.41 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 10817 from cnoeabs.peaks (-0.31, 7.51, 114.90 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: QG2 ILE 77 + HZ2 TRP 42 OK 98 98 100 100 2.5-2.9 9966=98, 10790/2.8=72...(8) Violated in 0 structures by 0.00 A. Peak 10818 from cnoeabs.peaks (3.98, 6.70, 125.35 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.79: HA LEU 70 + HD1 TRP 48 OK 79 79 100 100 3.5-3.9 9341/2.6=95, 4.0/9842=83...(12) Violated in 0 structures by 0.00 A. Peak 10819 from cnoeabs.peaks (1.24, 6.94, 121.94 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: HD2 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 3.0-4.1 9430=100, 1.8/9435=87...(24) Violated in 0 structures by 0.00 A. Peak 10820 from cnoeabs.peaks (2.81, 6.94, 121.94 ppm; 5.94 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 3.8-4.3 9444=99, 1.8/9440=99...(21) HB2 TRP 48 - HZ3 TRP 48 far 4 90 5 - 4.8-6.2 Violated in 0 structures by 0.00 A. Peak 10821 from cnoeabs.peaks (2.94, 6.94, 121.94 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 52 + HZ3 TRP 48 OK 100 100 100 100 2.4-3.4 9439/2.4=100...(19) HD3 ARG 66 - HZ3 TRP 48 far 0 65 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 10823 from cnoeabs.peaks (1.24, 7.07, 124.04 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.99: HD2 LYS 52 + HH2 TRP 48 OK 99 99 100 100 4.5-4.7 9429=99, 1.8/9434=97...(22) HG12 ILE 67 - HH2 TRP 48 far 0 97 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 10824 from cnoeabs.peaks (1.38, 7.07, 124.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.56: HB3 LYS 52 + HH2 TRP 48 OK 56 93 60 100 5.1-6.6 3.4/9434=93, 3.4/9429=85...(14) Violated in 8 structures by 0.17 A. Peak 10826 from cnoeabs.peaks (1.94, 7.32, 114.28 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 70 + HZ2 TRP 48 OK 100 100 100 100 3.9-4.4 9837=100, 1.8/9332=96...(21) HB VAL 69 - HZ2 TRP 48 far 0 79 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 10827 from cnoeabs.peaks (3.98, 7.32, 114.28 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.81: HA LEU 70 + HZ2 TRP 48 OK 81 81 100 100 5.0-5.6 2.9/9332=97, 9341/2.8=95...(13) Violated in 0 structures by 0.00 A. Peak 10828 from cnoeabs.peaks (-0.13, 7.07, 124.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 70 + HH2 TRP 48 OK 99 99 100 100 4.7-4.8 9840/2.5=99, 9841=98...(19) Violated in 0 structures by 0.00 A. Peak 10831 from cnoeabs.peaks (7.57, 7.27, 120.40 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: H GLN 49 + HE3 TRP 48 OK 100 100 100 100 3.4-3.5 9352=97, 3.0/8316=93...(8) H GLU 75 - HE3 TRP 48 far 0 73 0 - 9.7-10.6 HD21 ASN 78 - HE3 TRP 48 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 10832 from cnoeabs.peaks (6.70, 7.26, 125.17 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + HH2 TRP 60 OK 100 100 100 100 2.6-2.9 10812=88, 3.5/9011=88...(9) Violated in 0 structures by 0.00 A. Peak 10833 from cnoeabs.peaks (6.70, 7.22, 122.45 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 27 + HZ3 TRP 60 OK 100 100 100 100 4.1-4.5 10812/2.4=100, ~10811=96...(5) Violated in 0 structures by 0.00 A. Peak 10834 from cnoeabs.peaks (3.50, 7.69, 132.28 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 76 + QD PHE 79 OK 93 93 100 100 4.3-4.6 9920=93, 2398/2.4=88...(13) HA ALA 95 + QD PHE 79 OK 81 82 100 98 3.2-4.5 10133=82, 2.1/10838=54...(9) HB3 TRP 80 - QD PHE 79 far 0 80 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 10835 from cnoeabs.peaks (0.63, 7.69, 132.28 ppm; 4.82 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 83 + QD PHE 79 OK 82 82 100 100 2.9-3.9 10584/2.2=75, 10586=73...(12) QD1 ILE 90 + QD PHE 79 OK 71 73 100 96 3.3-4.3 10509/2.2=74, ~9484=37...(9) QD2 LEU 12 - QD PHE 79 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 10836 from cnoeabs.peaks (0.93, 7.69, 132.28 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 76 + QD PHE 79 OK 95 95 100 100 4.4-5.4 3.2/9920=87...(13) QG1 VAL 14 - QD PHE 79 far 0 88 0 - 6.2-7.3 QG2 THR 74 - QD PHE 79 far 0 63 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 10837 from cnoeabs.peaks (0.30, 7.69, 132.28 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 76 + QD PHE 79 OK 100 100 100 100 5.3-5.6 2393/9920=89...(13) QG1 VAL 21 - QD PHE 79 far 0 98 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 10838 from cnoeabs.peaks (-0.05, 7.69, 132.28 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.82: QB ALA 95 + QD PHE 79 OK 82 82 100 100 3.3-4.7 2.1/10133=95...(10) HB VAL 21 - QD PHE 79 far 0 75 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 10839 from cnoeabs.peaks (0.55, 7.69, 132.28 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 83 + QD PHE 79 OK 99 99 100 100 2.2-3.7 2.1/10586=85, ~10584=69...(12) QD1 ILE 77 - QD PHE 79 far 0 73 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 10840 from cnoeabs.peaks (6.96, 7.69, 132.28 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.73: HZ PHE 99 + QD PHE 79 OK 73 73 100 100 2.1-3.8 2.2/10841=81...(13) Violated in 0 structures by 0.00 A. Peak 10841 from cnoeabs.peaks (7.04, 7.69, 132.28 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 99 + QD PHE 79 OK 99 99 100 100 2.2-2.8 2.2/10846=69...(18) HE21 GLN 81 - QD PHE 79 far 0 97 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 10842 from cnoeabs.peaks (3.48, 7.30, 131.10 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 95 + QE PHE 79 OK 100 100 100 100 3.0-4.1 8522/10685=95...(7) HA ALA 95 + QE PHE 104 OK 91 91 100 100 4.5-5.4 ~10131=77, ~11231=73...(5) HB3 TRP 80 - QE PHE 104 far 0 91 0 - 6.4-8.0 HB3 TRP 80 - QE PHE 79 far 0 100 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 10844 from cnoeabs.peaks (7.67, 6.93, 128.27 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 79 + HZ PHE 99 OK 97 97 100 100 2.1-3.8 2.4/9992=99...(13) HE3 TRP 16 - HZ PHE 99 far 0 100 0 - 8.1-9.8 HE22 GLN 96 - HZ PHE 99 far 0 71 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 10845 from cnoeabs.peaks (6.86, 7.30, 132.56 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.99: HZ PHE 104 + QD PHE 99 OK 99 100 100 99 2.1-3.1 5727=49, 10504/10168=44...(13) Violated in 0 structures by 0.00 A. Peak 10846 from cnoeabs.peaks (7.69, 7.30, 132.56 ppm; 4.71 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 79 + QD PHE 99 OK 100 100 100 100 3.9-4.7 10841/2.2=78...(15) HE3 TRP 16 - QD PHE 99 far 0 98 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 10847 from cnoeabs.peaks (7.68, 7.04, 130.40 ppm; 4.85 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 79 + QE PHE 99 OK 99 99 100 100 2.2-2.8 10841=98, 10846/2.2=75...(18) H LEU 51 + QE PHE 40 OK 75 75 100 99 4.0-4.4 4.6/8156=66, 2.9/8325=57...(14) H TYR 39 - QE PHE 40 far 0 54 0 - 5.0-5.6 HE3 TRP 16 - QE PHE 99 far 0 100 0 - 5.8-7.5 HE22 GLN 96 - QE PHE 99 far 0 59 0 - 7.3-9.3 H GLU 94 - QE PHE 99 far 0 71 0 - 8.4-9.5 H LYS 84 - QE PHE 99 far 0 90 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 10849 from cnoeabs.peaks (3.77, 6.93, 128.27 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.95: HB2 PHE 79 + HZ PHE 99 OK 95 95 100 100 2.0-2.3 1.8/9992=91, 8517=90...(15) HA TRP 80 - HZ PHE 99 far 0 100 0 - 6.4-7.5 HA LYS 98 - HZ PHE 99 far 0 61 0 - 6.5-7.6 HA ALA 73 - HZ PHE 99 far 0 61 0 - 7.4-8.1 HA3 GLY 97 - HZ PHE 99 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 10851 from cnoeabs.peaks (2.26, 7.04, 130.40 ppm; 3.95 A): 3 out of 11 assignments used, quality = 1.00: HB2 GLU 75 + QE PHE 99 OK 98 99 100 98 2.2-3.2 3.0/9945=45...(14) HB3 GLU 75 + QE PHE 99 OK 96 99 100 97 2.0-2.5 3.0/9945=45, 10499=36...(14) HG3 GLU 54 + QE PHE 40 OK 37 83 45 100 3.6-4.2 8337/2.2=80, 1.8/9946=78...(12) HB3 GLN 72 - QE PHE 99 far 0 95 0 - 6.4-7.3 HG3 GLU 101 - QE PHE 99 far 0 90 0 - 6.7-7.8 HG2 GLN 96 - QE PHE 99 far 0 100 0 - 7.3-9.1 HG2 GLN 72 - QE PHE 99 far 0 73 0 - 7.4-8.1 HG2 GLU 101 - QE PHE 99 far 0 92 0 - 8.3-9.4 HB3 GLN 49 - QE PHE 40 far 0 79 0 - 8.8-9.1 HG3 GLU 94 - QE PHE 99 far 0 99 0 - 9.0-10.4 HG2 GLN 49 - QE PHE 40 far 0 48 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 10853 from cnoeabs.peaks (1.95, 7.04, 130.40 ppm; 5.14 A): 1 out of 9 assignments used, quality = 0.83: HB2 GLU 54 + QE PHE 40 OK 83 83 100 100 4.3-5.1 3.0/9946=88, ~8337=62...(14) HB2 GLN 72 - QE PHE 99 far 0 63 0 - 5.7-6.5 HB3 GLU 101 - QE PHE 99 far 0 99 0 - 6.5-7.6 HB2 GLU 94 - QE PHE 99 far 0 85 0 - 6.7-8.3 HG13 ILE 90 - QE PHE 99 far 0 100 0 - 7.3-8.5 HG2 PRO 100 - QE PHE 99 far 0 99 0 - 7.6-8.0 HB ILE 90 - QE PHE 99 far 0 73 0 - 7.9-9.4 HG3 PRO 100 - QE PHE 99 far 0 99 0 - 8.0-8.3 HB VAL 69 - QE PHE 40 far 0 74 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 10854 from cnoeabs.peaks (0.28, 7.04, 130.40 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 76 + QE PHE 99 OK 99 99 100 100 3.0-3.4 10984/2.2=91...(20) HG2 LYS 98 + QE PHE 99 OK 55 69 80 100 3.3-5.5 ~10148=53, ~10162=50...(15) QG1 VAL 21 - QE PHE 99 far 0 88 0 - 6.9-7.4 QG1 VAL 21 - QE PHE 40 far 0 67 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 10855 from cnoeabs.peaks (0.28, 6.93, 128.27 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 76 + HZ PHE 99 OK 99 99 100 100 3.5-4.3 10984=99, 2.1/10985=82...(15) HG2 LYS 98 + HZ PHE 99 OK 48 69 75 91 3.4-6.1 10769/2.2=33, ~10919=28...(8) QG1 VAL 21 - HZ PHE 99 far 0 88 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 10856 from cnoeabs.peaks (-0.01, 7.30, 132.56 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 95 + QD PHE 99 OK 95 99 100 96 2.5-4.0 2.1/8521=55...(9) HB VAL 21 - QD PHE 99 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 10858 from cnoeabs.peaks (3.11, 6.86, 128.16 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.95: HB3 PHE 99 + HZ PHE 104 OK 95 95 100 100 3.2-4.8 2.7/10845=97, 11105=81...(10) HB2 TRP 16 - HZ PHE 104 far 0 79 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 10859 from cnoeabs.peaks (2.98, 6.86, 128.16 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.62: HB2 PHE 99 + HZ PHE 104 OK 62 62 100 100 2.3-3.8 2.7/10845=99...(7) Violated in 0 structures by 0.00 A. Peak 10860 from cnoeabs.peaks (2.25, 6.86, 128.16 ppm; 6.00 A): 1 out of 6 assignments used, quality = 0.88: HG2 GLN 96 + HZ PHE 104 OK 88 90 100 98 4.7-6.0 ~10958=65, 10963/3.8=64...(7) HB2 GLU 75 - HZ PHE 104 far 0 85 0 - 6.8-7.7 HB3 GLU 75 - HZ PHE 104 far 0 83 0 - 7.7-8.5 HG3 GLU 101 - HZ PHE 104 far 0 64 0 - 8.7-10.3 HB3 GLN 72 - HZ PHE 104 far 0 73 0 - 8.9-9.9 HG2 GLU 101 - HZ PHE 104 far 0 66 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 10861 from cnoeabs.peaks (0.84, 6.86, 128.16 ppm; 5.60 A): 1 out of 7 assignments used, quality = 0.96: QG2 VAL 102 + HZ PHE 104 OK 96 96 100 100 3.7-4.4 11147=99, 10211/10504=93...(14) HD2 LYS 98 - HZ PHE 104 far 0 82 0 - 6.4-9.5 QG1 VAL 103 - HZ PHE 104 far 0 76 0 - 7.3-8.2 QD1 LEU 12 - HZ PHE 104 far 0 97 0 - 7.4-8.3 QG2 ILE 11 - HZ PHE 104 far 0 96 0 - 8.7-9.7 HG LEU 15 - HZ PHE 104 far 0 97 0 - 9.7-10.8 QG2 VAL 25 - HZ PHE 104 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 10862 from cnoeabs.peaks (0.91, 6.86, 128.16 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.62: QG1 VAL 76 + HZ PHE 104 OK 62 62 100 100 2.0-3.2 2.1/10504=100, 9918=68...(9) HD2 LYS 98 - HZ PHE 104 far 0 54 0 - 6.4-9.5 QG1 VAL 103 - HZ PHE 104 far 0 62 0 - 7.3-8.2 QG2 VAL 103 - HZ PHE 104 far 0 94 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 10863 from cnoeabs.peaks (0.29, 6.86, 128.16 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 76 + HZ PHE 104 OK 97 97 100 100 2.5-3.3 10504=100, 2.1/9918=96...(12) QG1 VAL 21 - HZ PHE 104 far 0 91 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 10864 from cnoeabs.peaks (-0.04, 6.86, 128.16 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 95 + HZ PHE 104 OK 91 91 100 100 2.5-4.0 10131=84, 11231/3.8=76...(8) HB VAL 21 - HZ PHE 104 far 0 87 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 10865 from cnoeabs.peaks (0.86, 7.17, 131.19 ppm; 5.40 A): 3 out of 11 assignments used, quality = 1.00: QG1 VAL 103 + QD PHE 104 OK 95 95 100 100 4.2-5.0 10233/3.7=79...(9) QG2 VAL 102 + QD PHE 104 OK 93 93 100 100 4.5-5.2 2.1/10828=82, ~9012=75...(13) QG2 VAL 103 + QD PHE 104 OK 56 58 100 97 4.8-5.3 3.2/10729=76, ~10725=51...(6) HG LEU 15 - QD PHE 104 far 0 95 0 - 6.1-7.1 QG2 ILE 11 - QD PHE 104 far 0 99 0 - 6.7-7.3 QD1 LEU 12 - QD PHE 104 far 0 98 0 - 7.6-8.2 QD1 LEU 109 - QD PHE 104 far 0 95 0 - 7.6-14.0 QD1 LEU 17 - QD PHE 104 far 0 90 0 - 8.0-9.3 QD2 LEU 17 - QD PHE 104 far 0 96 0 - 8.1-8.9 HD2 LYS 98 - QD PHE 104 far 0 97 0 - 8.5-11.0 QG2 VAL 25 - QD PHE 104 far 0 98 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 10866 from cnoeabs.peaks (3.13, 7.17, 131.19 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HB2 TRP 16 + QD PHE 104 OK 98 98 100 100 4.5-5.1 1.8/10867=84, ~8838=81...(9) HB3 PHE 99 + QD PHE 104 OK 97 98 100 99 4.7-6.0 11105/3.8=65, ~11123=64...(7) Violated in 0 structures by 0.00 A. Peak 10867 from cnoeabs.peaks (3.75, 7.17, 131.19 ppm; 6.00 A): 1 out of 4 assignments used, quality = 0.85: HB3 TRP 16 + QD PHE 104 OK 85 85 100 100 2.9-3.4 8838/2.2=85...(8) HA3 GLY 97 - QD PHE 104 far 0 96 0 - 7.7-8.8 HA TRP 80 - QD PHE 104 far 0 93 0 - 8.4-9.6 HB2 PHE 79 - QD PHE 104 far 0 66 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 10868 from cnoeabs.peaks (3.07, 7.32, 131.48 ppm; 5.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 10869 from cnoeabs.peaks (3.68, 7.32, 131.48 ppm; 6.00 A): 2 out of 7 assignments used, quality = 0.96: HA GLN 96 + QE PHE 104 OK 88 88 100 100 2.7-4.2 10696/2.2=89...(7) HB3 PHE 79 + QE PHE 79 OK 71 71 100 100 4.4-4.5 4.4=100 HA LEU 83 - QE PHE 79 poor 14 70 20 - 5.7-6.9 HB3 PHE 79 - QE PHE 104 far 5 96 5 - 5.6-6.9 HA2 GLY 97 - QE PHE 104 far 0 96 0 - 6.6-8.3 HA GLN 96 - QE PHE 79 far 0 62 0 - 7.3-8.6 HA2 GLY 97 - QE PHE 79 far 0 70 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 10870 from cnoeabs.peaks (5.40, 7.06, 130.20 ppm; 6.00 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 14 - QE PHE 99 far 0 49 0 - 8.9-9.7 HA VAL 14 - QE PHE 40 far 0 61 0 - 9.4-9.8 Violated in 20 structures by 2.38 A. Peak 10873 from cnoeabs.peaks (1.14, 7.32, 131.48 ppm; 6.00 A): 3 out of 8 assignments used, quality = 0.99: HB VAL 14 + QE PHE 104 OK 95 95 100 100 2.8-3.6 2.1/11228=85...(10) HB2 LYS 98 + QE PHE 79 OK 66 69 100 95 3.1-4.7 ~10700=51, 3.0/10146=42...(8) HD3 LYS 98 + QE PHE 79 OK 60 61 100 98 4.4-5.8 10700/2.2=75...(8) HD3 LYS 98 - QE PHE 104 far 0 87 0 - 6.3-8.3 HB2 LYS 98 - QE PHE 104 far 0 95 0 - 6.9-7.7 HG2 LYS 13 - QE PHE 104 far 0 94 0 - 7.6-8.6 HG3 LYS 13 - QE PHE 104 far 0 94 0 - 8.8-9.8 HB VAL 14 - QE PHE 79 far 0 69 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 10874 from cnoeabs.peaks (2.20, 7.32, 131.48 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 102 + QE PHE 104 OK 97 97 100 100 2.0-2.1 7277/10196=86, ~11147=80...(16) HG3 GLN 96 + QE PHE 104 OK 78 98 80 100 5.2-6.2 10964/2.2=93, ~10963=66...(10) HB VAL 102 - QE PHE 79 far 0 72 0 - 9.4-10.1 HG3 GLN 96 - QE PHE 79 far 0 73 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 10876 from cnoeabs.peaks (3.65, 7.04, 131.16 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB2 SER 9 + QD PHE 10 OK 100 100 100 100 4.4-5.3 3.0/8697=97, 4.3/6075=91...(6) HB3 SER 9 + QD PHE 10 OK 100 100 100 100 4.4-5.6 3.0/8697=97, 4.3/6075=91...(5) HB3 SER 34 - QD PHE 10 far 0 99 0 - 8.1-8.4 HA GLU 63 - QD PHE 10 far 0 82 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 10877 from cnoeabs.peaks (0.85, 7.25, 131.12 ppm; 5.21 A increased from 4.63 A): 1 out of 7 assignments used, quality = 0.62: QG1 VAL 69 + QE PHE 10 OK 62 62 100 100 4.9-5.2 8723/2.2=80, ~9793=61...(9) QG2 VAL 6 - QE PHE 10 lone 4 94 30 12 3.3-7.5 8688/8021=8, ~8723=3 QG1 VAL 6 - QE PHE 10 lone 3 97 30 10 3.1-7.6 8688/8021=5, 8723/2.2=4 QG2 VAL 25 - QE PHE 10 far 0 99 0 - 6.4-6.7 QD1 LEU 51 - QE PHE 10 far 0 100 0 - 6.5-6.8 QD1 LEU 12 - QE PHE 10 far 0 99 0 - 8.1-8.5 QG2 ILE 11 - QE PHE 10 far 0 100 0 - 8.2-8.3 Violated in 1 structures by 0.00 A. Peak 10878 from cnoeabs.peaks (0.96, 7.25, 131.12 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 25 + QE PHE 10 OK 93 93 100 100 4.3-4.5 8968/2.2=94, 8967=93...(9) HG13 ILE 28 - QE PHE 10 far 0 100 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 10879 from cnoeabs.peaks (1.15, 7.25, 131.12 ppm; 5.63 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 36 + QE PHE 10 OK 100 100 100 100 2.9-3.2 2.1/8237=99, 8241/2.2=97...(16) QG2 THR 5 - QE PHE 10 far 0 96 0 - 6.5-10.8 HG3 ARG 66 - QE PHE 10 far 0 94 0 - 7.3-8.3 HG LEU 51 - QE PHE 10 far 0 60 0 - 8.5-9.3 HB2 LEU 12 - QE PHE 10 far 0 72 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 10880 from cnoeabs.peaks (3.52, 7.45, 121.04 ppm; 6.00 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 76 + HZ3 TRP 16 OK 100 100 100 100 4.6-5.2 3.2/9915=99...(7) Violated in 0 structures by 0.00 A. Peak 10881 from cnoeabs.peaks (4.60, 7.12, 132.45 ppm; 5.79 A): 1 out of 2 assignments used, quality = 1.00: HB THR 37 + QD PHE 40 OK 100 100 100 100 4.7-5.1 10395/2.2=96, ~10400=80...(9) HA PHE 41 - QD PHE 40 far 0 93 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 10882 from cnoeabs.peaks (0.47, 7.06, 130.20 ppm; 5.44 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 51 + QE PHE 40 OK 100 100 100 100 4.6-4.7 2.1/8156=99...(18) HG3 LYS 98 + QE PHE 99 OK 79 88 90 100 3.0-6.0 10915/2.2=64, ~10148=63...(16) QG2 VAL 14 - QE PHE 99 poor 12 59 20 - 5.4-6.1 QD1 LEU 55 - QE PHE 40 far 0 59 0 - 6.3-6.8 HG12 ILE 77 - QE PHE 99 far 0 62 0 - 7.9-8.2 QG2 VAL 14 - QE PHE 40 far 0 73 0 - 8.4-8.9 HB2 LYS 52 - QE PHE 40 far 0 100 0 - 8.6-9.2 HG12 ILE 77 - QE PHE 40 far 0 77 0 - 9.4-10.0 QD2 LEU 51 - QE PHE 99 far 0 87 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10883 from cnoeabs.peaks (1.45, 7.06, 130.20 ppm; 5.54 A): 2 out of 8 assignments used, quality = 0.96: QB ALA 47 + QE PHE 40 OK 82 82 100 100 5.3-5.5 9289/2.2=80, 8309/4.4=67...(13) HB3 LEU 51 + QE PHE 40 OK 77 77 100 100 4.6-5.2 3.1/8156=96, 3.0/8325=91...(18) QB ALA 45 - QE PHE 40 poor 19 97 50 39 5.5-5.8 10753/2.2=26, 8295/10890=16 HB ILE 77 - QE PHE 99 far 0 87 0 - 7.5-7.6 QB ALA 57 - QE PHE 40 far 0 98 0 - 7.6-8.1 HG LEU 70 - QE PHE 40 far 0 82 0 - 8.2-8.7 HB2 LEU 36 - QE PHE 40 far 0 100 0 - 8.9-9.5 QB ALA 47 - QE PHE 99 far 0 67 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 10884 from cnoeabs.peaks (1.71, 7.06, 130.20 ppm; 6.00 A): 2 out of 6 assignments used, quality = 1.00: HG12 ILE 23 + QE PHE 40 OK 99 99 100 100 4.3-4.8 8902/2.2=98, ~8904=83...(12) HB VAL 25 + QE PHE 40 OK 81 100 100 81 5.1-5.5 8263/10400=52...(5) HG LEU 55 - QE PHE 40 poor 18 75 30 78 5.9-6.3 11011/8156=51...(4) HB3 LEU 36 - QE PHE 40 far 0 69 0 - 7.3-7.9 HB2 GLN 96 - QE PHE 99 far 0 85 0 - 8.1-9.7 HB3 LYS 88 - QE PHE 99 far 0 73 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 10885 from cnoeabs.peaks (2.15, 7.06, 130.20 ppm; 5.07 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 54 + QE PHE 40 OK 100 100 100 100 3.7-4.1 10683/8156=81...(14) HG12 ILE 90 - QE PHE 99 far 0 83 0 - 6.2-8.3 HB3 GLU 94 - QE PHE 99 far 0 89 0 - 6.9-8.5 HG2 GLU 94 - QE PHE 99 far 0 89 0 - 9.1-10.5 HB2 PRO 35 - QE PHE 40 far 0 69 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 10886 from cnoeabs.peaks (3.79, 7.06, 130.20 ppm; 5.77 A): 3 out of 7 assignments used, quality = 0.95: HB2 PHE 79 + QE PHE 99 OK 88 88 100 100 2.4-3.5 8517/2.2=96, ~9992=82...(14) HA LYS 98 + QE PHE 99 OK 46 79 60 98 5.4-6.4 ~10731=63, 10734/2.2=38...(9) HA TRP 80 + QE PHE 99 OK 28 74 70 53 5.5-6.1 10006/10841=52 HA ALA 73 - QE PHE 99 far 0 79 0 - 6.4-7.0 HB3 TRP 16 - QE PHE 99 far 0 82 0 - 8.1-9.8 HA3 GLY 97 - QE PHE 99 far 0 70 0 - 8.2-8.8 HA ALA 73 - QE PHE 40 far 0 94 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 10887 from cnoeabs.peaks (0.85, 6.83, 129.42 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 17 + HZ PHE 41 OK 97 97 100 100 3.1-5.1 2.1/10938=98...(9) QD1 LEU 17 + HZ PHE 41 OK 93 93 100 100 2.1-3.7 11146/2.2=95, 10938=93...(9) QD1 LEU 109 - HZ PHE 41 far 5 96 5 - 4.2-18.5 HG LEU 15 - HZ PHE 41 far 0 96 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 10890 from cnoeabs.peaks (3.56, 7.27, 120.40 ppm; 6.00 A): 2 out of 4 assignments used, quality = 0.94: HA TRP 48 + HE3 TRP 48 OK 90 90 100 100 4.7-4.8 4.7=100 HB3 TRP 60 + HE3 TRP 60 OK 45 45 100 100 2.5-2.5 4.2=100 HA THR 74 - HE3 TRP 48 far 0 97 0 - 6.5-7.5 HA ILE 67 - HE3 TRP 48 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10891 from cnoeabs.peaks (3.89, 7.30, 120.80 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 61 + HE3 TRP 60 OK 99 99 100 99 4.1-4.1 2.9/6795=83...(5) HB3 SER 4 - HE3 TRP 60 far 0 87 0 - 9.1-16.9 Violated in 0 structures by 0.00 A. Peak 10892 from cnoeabs.peaks (2.78, 7.32, 114.28 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.92: HE3 LYS 52 + HZ2 TRP 48 OK 92 92 100 100 2.8-5.5 ~9439=90, 9419/10480=83...(16) HB2 TRP 48 - HZ2 TRP 48 far 0 100 0 - 6.1-6.4 HD2 ARG 66 - HZ2 TRP 48 far 0 99 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 10893 from cnoeabs.peaks (6.91, 7.30, 120.80 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.35: HZ3 TRP 48 + HE3 TRP 48 OK 35 35 100 100 2.5-2.5 2.5=100 H TRP 60 - HE3 TRP 60 far 0 75 0 - 5.2-5.3 H ASP 65 - HE3 TRP 60 far 0 79 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 10895 from cnoeabs.peaks (1.46, 7.46, 114.23 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 58 + HZ2 TRP 60 OK 100 100 100 100 3.7-3.8 1809/9572=85...(16) HB2 LEU 36 - HZ2 TRP 60 far 15 100 15 - 4.9-5.3 QB ALA 57 - HZ2 TRP 60 far 0 91 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 10897 from cnoeabs.peaks (3.87, 7.22, 121.83 ppm; 6.00 A): 2 out of 2 assignments used, quality = 1.00: HD3 PRO 43 + HZ3 TRP 80 OK 100 100 100 100 2.6-3.5 9248=100, 11129/2.4=98...(9) HA GLN 81 + HZ3 TRP 80 OK 100 100 100 100 3.1-4.1 10661=98, 10659/2.5=98...(10) Violated in 0 structures by 0.00 A. Peak 10898 from cnoeabs.peaks (3.50, 7.22, 121.83 ppm; 6.00 A): 3 out of 3 assignments used, quality = 0.98: HD2 PRO 43 + HZ3 TRP 80 OK 85 85 100 100 4.1-5.1 1.8/9248=97, ~11129=82...(8) HB3 TRP 80 + HZ3 TRP 80 OK 69 75 100 92 4.9-5.0 6.4=81, 11273/10783=38 HA PRO 43 + HZ3 TRP 80 OK 51 99 60 86 5.6-6.2 3.6/9248=80, 10713/10712=25 Violated in 0 structures by 0.00 A. Peak 10899 from cnoeabs.peaks (1.36, 7.69, 132.28 ppm; 6.00 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 83 + QD PHE 79 OK 100 100 100 100 3.0-4.6 2.1/10839=94...(11) HB2 LYS 88 - QD PHE 79 far 0 69 0 - 6.6-7.7 HG3 LYS 88 - QD PHE 79 far 0 65 0 - 6.9-8.5 HG3 LYS 84 - QD PHE 79 far 0 94 0 - 8.9-11.5 HD3 LYS 84 - QD PHE 79 far 0 97 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 10902 from cnoeabs.peaks (2.79, 6.81, 114.23 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.98: HE3 LYS 84 + HZ2 TRP 80 OK 98 98 100 100 3.5-5.2 1.8/10517=87, 11007=87...(8) HG2 GLN 81 - HZ2 TRP 80 far 0 99 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 10903 from cnoeabs.peaks (6.79, 7.30, 119.77 ppm; 6.00 A): 2 out of 3 assignments used, quality = 0.97: HZ2 TRP 80 + HE3 TRP 80 OK 92 92 100 100 5.0-5.0 5.0=100 HD1 TRP 42 + HE3 TRP 80 OK 60 61 100 99 4.9-5.6 10711=61, ~10777=60...(8) HE21 GLN 86 - HE3 TRP 80 far 0 80 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 10904 from cnoeabs.peaks (3.47, 7.30, 119.77 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.99: HB3 TRP 80 + HE3 TRP 80 OK 99 99 100 100 2.5-2.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 10906 from cnoeabs.peaks (2.71, 6.87, 124.11 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.98: HE2 LYS 84 + HH2 TRP 80 OK 98 98 100 100 2.5-5.6 ~11007=87, 10517/2.5=78...(9) HB3 ASP 18 - HH2 TRP 80 far 0 65 0 - 8.5-9.7 HB2 ASP 18 - HH2 TRP 80 far 0 59 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 10907 from cnoeabs.peaks (2.79, 6.87, 124.11 ppm; 6.00 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 84 + HH2 TRP 80 OK 100 100 100 100 2.5-5.2 11007/2.5=99...(8) HG2 GLN 81 - HH2 TRP 80 poor 17 98 25 71 4.8-8.5 10650/2.4=47...(3) Violated in 0 structures by 0.00 A. Peak 10908 from cnoeabs.peaks (1.47, 6.87, 124.11 ppm; 6.00 A): 1 out of 3 assignments used, quality = 0.99: HG2 PRO 43 + HH2 TRP 80 OK 99 99 100 100 5.3-6.0 2.3/11129=99...(6) QB ALA 45 - HH2 TRP 80 far 0 100 0 - 9.9-10.3 HB ILE 77 - HH2 TRP 80 far 0 99 0 - 9.9-10.6 Violated in 2 structures by 0.00 A. Peak 10912 from cnoeabs.peaks (8.86, 7.30, 132.56 ppm; 6.00 A): 1 out of 5 assignments used, quality = 0.98: H GLU 101 + QD PHE 99 OK 98 98 100 100 4.3-4.9 10188/3.0=97...(9) H TRP 80 - QD PHE 99 far 0 93 0 - 6.1-6.8 H SER 105 - QD PHE 99 far 0 100 0 - 8.8-9.9 H LEU 15 - QD PHE 99 far 0 78 0 - 9.0-10.1 H LYS 13 - QD PHE 99 far 0 98 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 10914 from cnoeabs.peaks (0.66, 7.30, 132.56 ppm; 5.62 A): 1 out of 3 assignments used, quality = 0.73: QD2 LEU 12 + QD PHE 99 OK 73 76 100 96 5.2-5.6 8072/10168=70...(4) QD1 ILE 90 - QD PHE 99 far 15 100 15 - 5.4-6.0 QG2 VAL 21 - QD PHE 99 far 0 59 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 10915 from cnoeabs.peaks (0.45, 7.30, 132.56 ppm; 5.71 A increased from 5.37 A): 1 out of 2 assignments used, quality = 0.84: HG3 LYS 98 + QD PHE 99 OK 84 89 95 100 3.0-5.8 3.0/10148=94...(16) QD2 LEU 51 - QD PHE 99 far 0 86 0 - 9.4-9.7 Violated in 1 structures by 0.01 A. Peak 10916 from cnoeabs.peaks (0.23, 7.30, 132.56 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 102 + QD PHE 99 OK 100 100 100 100 4.2-4.9 8505/10168=89...(16) HG2 LYS 98 - QD PHE 99 far 13 86 15 - 4.1-5.8 Violated in 0 structures by 0.00 A. Peak 10917 from cnoeabs.peaks (0.94, 7.30, 132.56 ppm; 4.96 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 76 + QD PHE 99 OK 100 100 100 100 3.2-3.9 2.1/10168=92...(22) QG1 VAL 14 - QD PHE 99 far 15 99 15 - 4.9-5.6 QG2 THR 74 - QD PHE 99 far 0 90 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 10918 from cnoeabs.peaks (2.25, 7.04, 130.40 ppm; 3.95 A): 3 out of 9 assignments used, quality = 0.99: HB2 GLU 75 + QE PHE 99 OK 89 90 100 98 2.2-3.2 3.0/9945=45...(14) HB3 GLU 75 + QE PHE 99 OK 86 89 100 97 2.0-2.5 3.0/9945=45, 10499=32...(14) HG3 GLU 54 + QE PHE 40 OK 35 79 45 100 3.6-4.2 8337/2.2=78, 1.8/9946=78...(12) HB3 GLN 72 - QE PHE 99 far 0 79 0 - 6.4-7.3 HG3 GLU 101 - QE PHE 99 far 0 69 0 - 6.7-7.8 HG2 GLN 96 - QE PHE 99 far 0 95 0 - 7.3-9.1 HG2 GLU 101 - QE PHE 99 far 0 71 0 - 8.3-9.4 HB3 GLN 49 - QE PHE 40 far 0 83 0 - 8.8-9.1 HG3 GLU 94 - QE PHE 99 far 0 100 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 10919 from cnoeabs.peaks (1.13, 7.04, 130.40 ppm; 4.83 A): 3 out of 8 assignments used, quality = 0.98: HD3 LYS 98 + QE PHE 99 OK 94 95 100 100 2.7-3.9 10148/2.2=84...(16) HB2 LEU 51 + QE PHE 40 OK 62 62 100 100 3.2-3.7 3.1/8156=87...(16) HB2 LYS 98 + QE PHE 99 OK 24 95 25 100 4.9-5.6 ~10731=59, ~10148=44...(19) HG LEU 51 - QE PHE 40 far 0 71 0 - 5.3-5.6 HB VAL 14 - QE PHE 99 far 0 99 0 - 6.9-7.7 QD1 LEU 36 - QE PHE 40 far 0 72 0 - 7.9-8.3 HD3 LYS 52 - QE PHE 40 far 0 62 0 - 8.9-9.9 HG3 LYS 13 - QE PHE 40 far 0 73 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 10920 from cnoeabs.peaks (0.83, 7.04, 130.40 ppm; 3.90 A): 2 out of 11 assignments used, quality = 0.83: QD1 LEU 51 + QE PHE 40 OK 65 65 100 100 3.0-3.1 8156=96, 9220/2.2=46...(23) HD2 LYS 98 + QE PHE 99 OK 51 67 80 95 2.8-4.9 ~10148=44, ~10162=41...(15) QG2 VAL 25 - QE PHE 40 far 0 76 0 - 4.3-4.6 QG2 VAL 102 - QE PHE 99 far 0 99 0 - 4.3-5.1 QD1 LEU 12 - QE PHE 40 far 0 77 0 - 6.1-6.6 QG2 ILE 23 - QE PHE 40 far 0 59 0 - 6.6-6.9 QG2 ILE 23 - QE PHE 99 far 0 79 0 - 7.1-7.6 HG2 LYS 52 - QE PHE 40 far 0 43 0 - 7.2-8.6 QD1 LEU 12 - QE PHE 99 far 0 97 0 - 7.9-8.4 QG1 VAL 103 - QE PHE 99 far 0 59 0 - 9.9-10.5 QD1 LEU 17 - QE PHE 40 far 0 83 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 10921 from cnoeabs.peaks (3.49, 7.04, 130.40 ppm; 4.34 A): 4 out of 6 assignments used, quality = 1.00: HA VAL 76 + QE PHE 99 OK 79 79 100 100 2.3-3.0 9922=78, 9923/2.2=64...(21) HB2 SER 38 + QE PHE 40 OK 76 83 100 92 2.7-3.9 8271=61, 1.8/8272=42...(7) HA ALA 95 + QE PHE 99 OK 69 95 85 86 3.5-4.7 8521/2.2=46, ~10856=41...(5) HA LEU 51 + QE PHE 40 OK 69 69 100 100 2.4-3.1 1445/8156=68...(21) HB3 TRP 80 - QE PHE 99 far 0 94 0 - 6.2-6.8 HA GLN 49 - QE PHE 40 far 0 48 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 10922 from cnoeabs.peaks (3.65, 7.04, 130.40 ppm; 5.58 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 79 + QE PHE 99 OK 98 98 100 100 2.3-2.9 9992/2.2=95...(14) HD3 PRO 100 - QE PHE 99 far 4 79 5 - 5.7-6.0 HA2 GLY 97 - QE PHE 99 far 0 98 0 - 8.5-8.8 HA LEU 83 - QE PHE 99 far 0 73 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 10923 from cnoeabs.peaks (0.21, 7.17, 131.19 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.94: QG1 VAL 102 + QD PHE 104 OK 94 94 100 100 2.7-3.8 10828=94, ~9012=86...(19) QB ALA 24 - QD PHE 104 far 0 96 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 10924 from cnoeabs.peaks (7.68, 6.86, 128.16 ppm; 6.00 A): 3 out of 4 assignments used, quality = 0.96: HE3 TRP 16 + HZ PHE 104 OK 81 97 100 84 4.1-5.5 8839/9918=40...(5) HE22 GLN 96 + HZ PHE 104 OK 54 54 100 99 4.7-6.0 ~11260=78, 3.5/10860=68...(9) QD PHE 79 + HZ PHE 104 OK 52 96 55 98 5.5-6.3 10846/10845=78...(4) H GLU 94 - HZ PHE 104 far 0 66 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 10925 from cnoeabs.peaks (0.21, 6.86, 128.16 ppm; 5.83 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 102 + HZ PHE 104 OK 90 90 100 100 2.8-3.6 8505/10504=97...(17) QB ALA 24 - HZ PHE 104 far 0 93 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 10926 from cnoeabs.peaks (7.48, 7.20, 127.30 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.93: HZ2 TRP 60 + HD1 TRP 60 OK 93 93 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 10927 from cnoeabs.peaks (-0.02, 7.15, 127.26 ppm; 6.00 A): 1 out of 2 assignments used, quality = 0.67: QB ALA 95 + HD1 TRP 16 OK 67 100 100 67 5.3-6.0 10934/5.0=41...(3) HB VAL 21 - HD1 TRP 16 lone 1 100 25 2 5.8-7.9 Violated in 7 structures by 0.00 A. Peak 10928 from cnoeabs.peaks (3.10, 7.30, 131.10 ppm; 5.68 A): 2 out of 4 assignments used, quality = 0.88: HB3 PHE 99 + QE PHE 104 OK 82 82 100 100 2.8-3.7 11116/2.2=87, ~10845=73...(15) HB2 TRP 16 + QE PHE 104 OK 36 56 65 100 5.2-6.4 1.8/8838=95, ~10867=58...(6) HB3 PHE 99 - QE PHE 79 far 0 94 0 - 7.9-8.6 HB2 TRP 16 - QE PHE 79 far 0 67 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 10929 from cnoeabs.peaks (2.06, 7.25, 131.12 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.94: HG2 GLN 27 + QE PHE 10 OK 94 94 100 100 5.6-5.9 3.9/10324=83...(11) Violated in 0 structures by 0.00 A. Peak 10930 from cnoeabs.peaks (1.96, 7.25, 131.12 ppm; 6.00 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLN 27 + QE PHE 10 OK 99 99 100 100 3.5-3.8 3.0/10324=93, ~9015=77...(17) HB3 GLN 27 + QE PHE 10 OK 97 97 100 100 3.1-3.5 3.0/10324=93, ~9015=77...(18) HB VAL 6 - QE PHE 10 poor 20 80 25 - 5.2-10.7 HB VAL 69 - QE PHE 10 far 0 99 0 - 7.3-7.5 HB2 GLU 54 - QE PHE 10 far 0 99 0 - 7.6-8.2 HB3 GLU 63 - QE PHE 10 far 0 87 0 - 8.8-9.6 HB3 LEU 70 - QE PHE 10 far 0 94 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 10931 from cnoeabs.peaks (7.67, 7.17, 131.19 ppm; 6.00 A): 2 out of 5 assignments used, quality = 0.99: HE3 TRP 16 + QD PHE 104 OK 95 97 100 99 2.9-3.7 4.2/10867=62, 11270=49...(10) HE22 GLN 96 + QD PHE 104 OK 79 79 100 100 1.9-2.3 3.5/10964=80, 10959=80...(16) H GLU 94 - QD PHE 104 far 0 88 0 - 7.4-8.4 QD PHE 79 - QD PHE 104 far 0 92 0 - 7.5-8.3 HD21 ASN 108 - QD PHE 104 far 0 80 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 10932 from cnoeabs.peaks (2.18, 7.17, 131.19 ppm; 6.00 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 102 + QD PHE 104 OK 98 98 100 100 3.0-3.9 9012/2.2=100...(10) HG3 GLN 96 + QD PHE 104 OK 89 89 100 100 3.8-5.1 10964=91, 1.8/10963=82...(9) HB3 GLU 94 - QD PHE 104 far 0 77 0 - 8.3-8.9 HG2 GLU 94 - QD PHE 104 far 0 70 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 10933 from cnoeabs.peaks (2.62, 7.30, 119.77 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: HB3 GLN 81 + HE3 TRP 80 OK 98 98 100 100 2.5-4.9 3.0/10659=96, ~10661=64...(8) Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.941 Average number of used assignments : 1.243 Average rank of reference assignment: 1.107 Peaks with increased upper limit : 1074 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.05 A Atom Residue Shift Peaks Used Expect HA3 GLY 106 4.234 17 2 10 Peaks: selected : 7421 in nnoeabs.peaks : 1649 in cnoeabs.peaks : 5772 assigned : 7219 unassigned : 202 without assignment possibility : 45 with violation below 0.5 A : 30 with violation between 0.5 and 3.0 A : 114 with violation above 3.0 A : 13 in nnoeabs.peaks : 43 in cnoeabs.peaks : 159 with diagonal assignment : 783 Cross peaks: with off-diagonal assignment : 6436 with unique assignment : 4961 with short-range assignment |i-j|<=1: 4375 with medium-range assignment 1<|i-j|<5 : 879 with long-range assignment |i-j|>=5: 1182 Comparison with reference assignment: Cross peaks with reference assignment : 4001 with identical reference assignment : 2841 with compatible reference assignment : 3700 with incompatible reference assignment : 177 with additional reference assignment : 27 with additional assignment : 2559