Peak 2 from nnoeabs.peaks (4.58, 8.10, 119.73 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: * HA HIS 10 + H MET 11 OK 99 100 100 99 2.1-3.6 3.6=97, 1102/4.2=22...(4) HA LEU 12 - H MET 11 far 7 71 10 - 4.0-5.7 HA LYS 31 - H LEU 30 far 0 50 0 - 5.0-5.6 Violated in 1 structures by 0.00 A. Peak 3 from nnoeabs.peaks (3.06, 8.10, 119.73 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 10 + H MET 11 OK 100 100 100 100 2.1-4.7 4.2=100 HB3 HIS 10 + H MET 11 OK 100 100 100 100 1.9-4.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 4 from nnoeabs.peaks (3.06, 8.10, 119.73 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 10 + H MET 11 OK 100 100 100 100 1.9-4.5 4.2=100 HB2 HIS 10 + H MET 11 OK 100 100 100 100 2.1-4.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 5 from nnoeabs.peaks (7.00, 8.10, 119.73 ppm; 6.02 A): 1 out of 3 assignments used, quality = 0.91: * HD2 HIS 10 + H MET 11 OK 91 100 100 91 2.2-5.9 4525/2=91 HD22 ASN 24 - H LEU 30 poor 20 32 100 62 5.5-6.4 4496/4.0=50, 4497/4.8=21 QE PHE 80 - H LEU 30 far 0 37 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 6 from nnoeabs.peaks (8.10, 7.86, 120.41 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H MET 11 + H LEU 12 OK 100 100 100 100 1.9-4.6 4.6=100 H ALA 89 - H LEU 12 far 0 99 0 - 8.4-30.4 Violated in 0 structures by 0.00 A. Peak 7 from nnoeabs.peaks (4.32, 7.86, 120.41 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.95: * HA MET 11 + H LEU 12 OK 95 100 100 95 2.2-3.4 3791=86, 3.0/951=29...(8) HA THR 13 - H LEU 12 far 0 90 0 - 4.8-5.8 HA ALA 86 - H LEU 12 far 0 65 0 - 9.2-26.5 Violated in 3 structures by 0.02 A. Peak 8 from nnoeabs.peaks (1.89, 7.86, 120.41 ppm; 4.46 A increased from 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + H LEU 12 OK 100 100 100 100 2.2-4.7 4.2=100 HB3 MET 11 + H LEU 12 OK 100 100 100 100 3.5-4.7 4.2=100 HG3 PRO 19 - H LEU 12 far 3 65 5 - 4.7-7.7 Violated in 0 structures by 0.00 A. Peak 9 from nnoeabs.peaks (1.89, 7.86, 120.41 ppm; 4.46 A increased from 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + H LEU 12 OK 100 100 100 100 3.5-4.7 4.2=100 HB2 MET 11 + H LEU 12 OK 100 100 100 100 2.2-4.7 4.2=100 HG3 PRO 19 - H LEU 12 far 4 71 5 - 4.7-7.7 Violated in 0 structures by 0.00 A. Peak 11 from nnoeabs.peaks (2.25, 7.86, 120.41 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + H LEU 12 OK 100 100 100 100 2.2-6.0 3795=100, 1146/7=99...(4) Violated in 0 structures by 0.00 A. Peak 13 from nnoeabs.peaks (7.86, 8.44, 110.79 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + H THR 13 OK 100 100 100 100 3.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 14 from nnoeabs.peaks (4.61, 8.44, 110.79 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + H THR 13 OK 100 100 100 100 2.2-3.6 3.6=100 HA HIS 10 - H THR 13 far 0 71 0 - 7.2-9.9 Violated in 0 structures by 0.00 A. Peak 15 from nnoeabs.peaks (1.60, 8.44, 110.79 ppm; 4.84 A): 2 out of 8 assignments used, quality = 1.00: * HB2 LEU 12 + H THR 13 OK 100 100 100 100 1.9-4.0 4.6=100 HG LEU 73 + H THR 13 OK 23 83 30 91 4.8-6.8 ~6151=57, ~5714=54...(4) HD3 LYS 14 - H THR 13 far 5 90 5 - 4.5-9.5 HD2 LYS 14 - H THR 13 far 0 92 0 - 6.2-9.2 HG LEU 87 - H THR 13 far 0 97 0 - 6.5-24.2 HG LEU 85 - H THR 13 far 0 99 0 - 6.9-24.3 HB2 LEU 87 - H THR 13 far 0 100 0 - 8.6-25.4 HB3 LEU 85 - H THR 13 far 0 99 0 - 9.0-22.6 Violated in 0 structures by 0.00 A. Peak 16 from nnoeabs.peaks (1.38, 8.44, 110.79 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.99: * HB3 LEU 12 + H THR 13 OK 99 100 100 99 1.8-4.1 4.6=83, 3.1/3802=57...(11) QB ALA 69 - H THR 13 far 5 98 5 - 4.8-6.6 QB ALA 89 - H THR 13 far 0 83 0 - 7.7-23.9 HG3 LYS 91 - H THR 13 far 0 71 0 - 9.8-35.2 Violated in 0 structures by 0.00 A. Peak 17 from nnoeabs.peaks (1.46, 8.44, 110.79 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 12 + H THR 13 OK 100 100 100 100 4.1-5.2 4.9=100 HB3 LEU 76 - H THR 13 far 5 100 5 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 18 from nnoeabs.peaks (0.74, 8.44, 110.79 ppm; 5.89 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 12 + H THR 13 OK 100 100 100 100 1.9-5.2 3801=100, 2.1/3802=98...(12) QG2 VAL 20 - H THR 13 far 0 90 0 - 7.1-8.7 QG1 VAL 20 - H THR 13 far 0 100 0 - 7.8-9.7 HG2 LYS 26 - H THR 13 far 0 100 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 19 from nnoeabs.peaks (0.66, 8.44, 110.79 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + H THR 13 OK 100 100 100 100 3.3-4.5 3802=100, 1195/3.6=85...(13) Violated in 0 structures by 0.00 A. Peak 21 from nnoeabs.peaks (4.33, 8.88, 121.79 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 13 + H LYS 14 OK 100 100 100 100 2.5-3.6 3.6=100 HA MET 11 - H LYS 14 far 0 90 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 22 from nnoeabs.peaks (4.48, 8.88, 121.79 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 13 + H LYS 14 OK 100 100 100 100 1.9-4.2 4.3=100 HA LYS 17 - H LYS 14 far 3 60 5 - 5.6-10.4 Violated in 0 structures by 0.00 A. Peak 23 from nnoeabs.peaks (1.10, 8.88, 121.79 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: * QG2 THR 13 + H LYS 14 OK 100 100 100 100 1.8-3.7 4.1=100 HG3 LYS 14 + H LYS 14 OK 100 100 100 100 2.8-4.6 4.9=100 QG1 VAL 66 - H LYS 14 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 25 from nnoeabs.peaks (4.10, 7.93, 116.56 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 14 + H HIS 15 OK 100 100 100 100 2.1-3.6 3.6=100 HB THR 83 - H HIS 15 far 0 73 0 - 6.7-16.2 HA LYS 91 - H HIS 15 far 0 100 0 - 7.7-33.0 Violated in 0 structures by 0.00 A. Peak 34 from nnoeabs.peaks (7.93, 8.29, 108.56 ppm; 5.73 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 15 + H GLY 16 OK 100 100 100 100 2.1-4.5 4.7=100 HD21 ASN 18 - H GLY 16 far 0 96 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 35 from nnoeabs.peaks (4.72, 8.29, 108.56 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 15 + H GLY 16 OK 100 100 100 100 2.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 36 from nnoeabs.peaks (3.33, 8.29, 108.56 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + H GLY 16 OK 100 100 100 100 2.2-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 37 from nnoeabs.peaks (2.96, 8.29, 108.56 ppm; 5.25 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 15 + H GLY 16 OK 100 100 100 100 1.9-4.5 4.5=100 HE3 LYS 91 - H GLY 16 far 0 100 0 - 6.6-37.4 HE2 LYS 91 - H GLY 16 far 0 100 0 - 6.8-38.4 Violated in 0 structures by 0.00 A. Peak 39 from nnoeabs.peaks (8.29, 7.60, 118.49 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 16 + H LYS 17 OK 100 100 100 100 1.8-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 40 from nnoeabs.peaks (3.67, 7.60, 118.49 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 16 + H LYS 17 OK 100 100 100 100 2.4-3.5 3.6=100 HD3 PRO 84 - H LYS 17 far 0 100 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 41 from nnoeabs.peaks (3.97, 7.60, 118.49 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 16 + H LYS 17 OK 100 100 100 100 2.2-3.6 3.6=100 HA PRO 19 - H LYS 17 far 0 92 0 - 6.1-8.1 Violated in 0 structures by 0.00 A. Peak 42 from nnoeabs.peaks (7.60, 8.78, 121.13 ppm; 5.38 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 17 + H ASN 18 OK 100 100 100 100 1.8-4.5 4.7=100 H VAL 20 + H ASN 18 OK 89 100 90 100 5.6-6.1 4387/3.0=70, 58/4.8=67...(9) Violated in 0 structures by 0.00 A. Peak 43 from nnoeabs.peaks (4.45, 8.78, 121.13 ppm; 3.47 A increased from 3.27 A): 1 out of 3 assignments used, quality = 0.98: * HA LYS 17 + H ASN 18 OK 98 100 100 98 2.1-3.5 3.6=93, 1333/4.9=29...(9) HB THR 13 - H ASN 18 far 0 60 0 - 5.0-9.0 HA3 GLY 59 - H PHE 57 far 0 54 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 44 from nnoeabs.peaks (1.72, 8.78, 121.13 ppm; 4.19 A increased from 3.53 A): 2 out of 8 assignments used, quality = 1.00: HB3 LYS 17 + H ASN 18 OK 99 100 100 99 3.4-4.5 4.6=75, 3.0/43=74...(10) * HB2 LYS 17 + H ASN 18 OK 98 100 100 98 3.2-4.6 4.6=75, 3.0/43=74...(8) HB3 GLN 55 - H PHE 57 far 0 28 0 - 5.3-5.8 HB3 LYS 31 - H PHE 57 far 0 38 0 - 7.9-9.6 HB3 MET 48 - H PHE 57 far 0 25 0 - 8.2-8.3 HG2 LYS 78 - H PHE 57 far 0 39 0 - 8.4-8.8 HB3 LYS 65 - H ASN 18 far 0 93 0 - 9.1-10.5 HB3 ARG 27 - H PHE 57 far 0 35 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 45 from nnoeabs.peaks (1.72, 8.78, 121.13 ppm; 4.19 A increased from 3.53 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LYS 17 + H ASN 18 OK 99 100 100 99 3.4-4.5 4.6=75, 3.0/43=74...(10) HB2 LYS 17 + H ASN 18 OK 98 100 100 98 3.2-4.6 4.6=75, 3.0/43=74...(8) HB3 GLN 55 - H PHE 57 far 0 26 0 - 5.3-5.8 HB2 LEU 30 - H PHE 57 far 0 26 0 - 7.3-9.3 HB3 LYS 31 - H PHE 57 far 0 39 0 - 7.9-9.6 HG2 LYS 78 - H PHE 57 far 0 41 0 - 8.4-8.8 HB3 LYS 65 - H ASN 18 far 0 92 0 - 9.1-10.5 HB3 ARG 27 - H PHE 57 far 0 36 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 46 from nnoeabs.peaks (1.24, 8.78, 121.13 ppm; 5.15 A increased from 4.57 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 17 + H ASN 18 OK 100 100 100 100 3.6-5.0 4.9=100 HG13 ILE 35 - H PHE 57 far 0 51 0 - 7.6-9.1 QG2 THR 83 - H ASN 18 far 0 68 0 - 8.3-18.5 HG3 LYS 65 - H ASN 18 far 0 71 0 - 9.1-13.4 HB3 LEU 23 - H ASN 18 far 0 81 0 - 9.1-9.7 HB3 LEU 23 - H PHE 57 far 0 38 0 - 9.5-9.8 HB2 LEU 79 - H PHE 57 far 0 48 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 47 from nnoeabs.peaks (1.27, 8.78, 121.13 ppm; 5.62 A increased from 4.73 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 17 + H ASN 18 OK 100 100 100 100 3.6-5.7 4.9=100 HG3 LYS 56 + H PHE 57 OK 51 51 100 100 5.2-5.4 1.8/3994=89, 4.0/3991=85...(10) HG3 LYS 31 - H PHE 57 far 0 26 0 - 7.3-9.0 HG3 LYS 65 - H ASN 18 far 0 99 0 - 9.1-13.4 HB3 LEU 23 - H ASN 18 far 0 97 0 - 9.1-9.7 HB3 LEU 23 - H PHE 57 far 0 50 0 - 9.5-9.8 HB2 LEU 79 - H PHE 57 far 0 41 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 48 from nnoeabs.peaks (1.51, 8.78, 121.13 ppm; 5.02 A): 4 out of 7 assignments used, quality = 0.91: HB2 LYS 56 + H PHE 57 OK 52 52 100 100 4.3-4.4 4.6=100 QB ALA 71 + H PHE 57 OK 49 50 100 99 4.3-4.5 5652/4.0=51, 5254/4.0=50...(14) HD3 LYS 17 + H ASN 18 OK 44 100 45 98 3.3-6.1 5.1/43=61, 3.0/3824=43...(9) HD2 LYS 56 + H PHE 57 OK 35 35 100 99 4.8-5.5 3.0/3994=66, 5.3/3991=56...(11) ! HD2 LYS 17 - H ASN 18 far 10 100 10 - 4.0-6.8 QB ALA 72 - H PHE 57 far 0 44 0 - 6.7-6.9 QB ALA 72 - H ASN 18 far 0 90 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 49 from nnoeabs.peaks (1.51, 8.78, 121.13 ppm; 5.02 A): 4 out of 7 assignments used, quality = 0.91: HB2 LYS 56 + H PHE 57 OK 52 52 100 100 4.3-4.4 4.6=100 QB ALA 71 + H PHE 57 OK 49 50 100 99 4.3-4.5 5652/4.0=51, 5254/4.0=50...(14) * HD3 LYS 17 + H ASN 18 OK 44 100 45 98 3.3-6.1 5.1/43=61, 3.0/3824=43...(9) HD2 LYS 56 + H PHE 57 OK 35 35 100 99 4.8-5.5 3.0/3994=66, 5.3/3991=56...(11) HD2 LYS 17 - H ASN 18 far 10 100 10 - 4.0-6.8 QB ALA 72 - H PHE 57 far 0 44 0 - 6.7-6.9 QB ALA 72 - H ASN 18 far 0 90 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 52 from nnoeabs.peaks (3.99, 7.59, 116.61 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + H VAL 20 OK 100 100 100 100 3.5-3.6 3.5=100 HA ALA 72 - H VAL 20 far 0 68 0 - 6.3-6.5 HA3 GLY 16 - H VAL 20 far 0 92 0 - 7.8-11.3 HA ALA 71 - H VAL 20 far 0 81 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 53 from nnoeabs.peaks (1.98, 7.59, 116.61 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.99: * HB2 PRO 19 + H VAL 20 OK 97 100 100 97 3.1-3.4 3.5=72, 2.3/56=42...(11) HG2 PRO 19 + H VAL 20 OK 76 83 100 92 2.1-2.4 1.8/56=46, 2.3/58=42...(9) HB3 PRO 19 - H VAL 20 far 0 100 0 - 4.0-4.2 HE3 LYS 68 - H VAL 20 far 0 99 0 - 6.4-8.1 HB2 GLU 25 - H VAL 20 far 0 95 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 54 from nnoeabs.peaks (1.98, 7.59, 116.61 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.99: HB2 PRO 19 + H VAL 20 OK 97 100 100 97 3.1-3.4 3.5=72, 2.3/56=42...(11) HG2 PRO 19 + H VAL 20 OK 67 73 100 91 2.1-2.4 1.8/56=46, 2.3/58=42...(7) ! HB3 PRO 19 - H VAL 20 far 0 100 0 - 4.0-4.2 HE3 LYS 68 - H VAL 20 far 0 100 0 - 6.4-8.1 HB2 GLU 25 - H VAL 20 far 0 98 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 55 from nnoeabs.peaks (1.96, 7.59, 116.61 ppm; 2.85 A): 3 out of 8 assignments used, quality = 0.99: * HG2 PRO 19 + H VAL 20 OK 88 100 100 88 2.1-2.4 1.8/56=35, 2.3/58=34...(10) HB2 PRO 19 + H VAL 20 OK 76 83 100 92 3.1-3.4 3.5=54, 2.3/56=33...(10) HB VAL 20 + H VAL 20 OK 75 78 100 96 2.2-2.3 2.1/570=60, 1491=55...(14) HB3 PRO 19 - H VAL 20 far 0 73 0 - 4.0-4.2 HB3 GLU 22 - H VAL 20 far 0 89 0 - 5.3-6.8 HE3 LYS 68 - H VAL 20 far 0 65 0 - 6.4-8.1 HB2 LEU 76 - H VAL 20 far 0 93 0 - 7.5-7.9 QE MET 48 - H VAL 20 far 0 60 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 56 from nnoeabs.peaks (1.87, 7.59, 116.61 ppm; 4.00 A increased from 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 19 + H VAL 20 OK 100 100 100 100 3.7-3.9 2.3/58=69, 2.3/57=63...(10) HB2 GLU 22 - H VAL 20 far 0 71 0 - 4.7-6.9 HB3 MET 11 - H VAL 20 far 0 71 0 - 5.3-11.8 HB2 MET 11 - H VAL 20 far 0 65 0 - 5.6-12.2 HB VAL 66 - H VAL 20 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 57 from nnoeabs.peaks (4.02, 7.59, 116.61 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 19 + H VAL 20 OK 100 100 100 100 2.6-3.8 1.8/58=83, 2.3/56=75...(15) Violated in 0 structures by 0.00 A. Peak 58 from nnoeabs.peaks (3.79, 7.59, 116.61 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 19 + H VAL 20 OK 100 100 100 100 2.6-3.8 3831=72, 1.8/57=68...(15) HA ALA 67 - H VAL 20 far 0 98 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 59 from nnoeabs.peaks (7.59, 7.12, 119.06 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.99: * H VAL 20 + H MET 21 OK 99 100 100 99 2.9-3.0 958=76, 1491/61=47...(15) H LYS 17 - H MET 21 far 0 100 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 60 from nnoeabs.peaks (3.38, 7.12, 119.06 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + H MET 21 OK 100 100 100 100 3.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 61 from nnoeabs.peaks (1.94, 7.12, 119.06 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.98: * HB VAL 20 + H MET 21 OK 98 100 100 98 2.5-2.8 2.1/62=58, 3838=55...(9) HB3 GLU 22 - H MET 21 far 0 100 0 - 4.4-5.9 HG2 PRO 19 - H MET 21 far 0 78 0 - 4.9-5.3 HB2 LEU 76 - H MET 21 far 0 99 0 - 9.1-9.4 QE MET 48 - H MET 21 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 62 from nnoeabs.peaks (0.74, 7.12, 119.06 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: * QG1 VAL 20 + H MET 21 OK 99 100 100 99 2.4-2.8 2.1/61=71, 4.3=50...(15) QG2 VAL 20 - H MET 21 far 5 90 5 - 3.9-4.1 QD1 LEU 12 - H MET 21 far 0 100 0 - 5.8-8.9 QD1 LEU 30 - H MET 21 far 0 73 0 - 6.7-7.2 HG2 LYS 26 - H MET 21 far 0 100 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 63 from nnoeabs.peaks (0.73, 7.12, 119.06 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.90: QG1 VAL 20 + H MET 21 OK 90 90 100 100 2.4-2.8 2.1/61=72, 4.3=52...(15) ! QG2 VAL 20 - H MET 21 far 15 100 15 - 3.9-4.1 QD1 LEU 12 - H MET 21 far 0 90 0 - 5.8-8.9 QD2 LEU 76 - H MET 21 far 0 93 0 - 6.9-7.2 HG2 LYS 26 - H MET 21 far 0 87 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 64 from nnoeabs.peaks (7.12, 8.23, 120.42 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + H GLU 22 OK 100 100 100 100 2.5-2.6 959=94, 574/67=38...(13) HD22 ASN 18 - H GLU 22 far 0 100 0 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 65 from nnoeabs.peaks (4.14, 8.23, 120.42 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 21 + H GLU 22 OK 100 100 100 100 3.6-3.6 3.6=100 HB THR 83 - H ASP 88 far 0 60 0 - 7.5-13.4 HA ALA 74 - H ASP 88 far 0 79 0 - 9.5-23.8 Violated in 0 structures by 0.00 A. Peak 66 from nnoeabs.peaks (2.06, 8.23, 120.42 ppm; 3.82 A increased from 3.21 A): 3 out of 9 assignments used, quality = 1.00: * HB2 MET 21 + H GLU 22 OK 100 100 100 100 3.6-3.8 3842=87, 1.8/67=83...(8) QE MET 21 + H GLU 22 OK 98 100 100 98 3.5-4.3 1544/67=68, 3.4/3844=44...(9) HB2 GLN 55 + H LYS 56 OK 31 32 100 95 4.2-4.4 3.0/4446=66, 4.6=56...(6) HG2 GLU 22 - H GLU 22 poor 20 98 20 - 4.1-4.5 HG3 GLN 55 - H LYS 56 far 0 34 0 - 4.4-5.1 HA ALA 75 - H LYS 56 far 0 46 0 - 7.7-7.9 HB3 GLU 77 - H ASP 88 far 0 76 0 - 8.0-21.4 HG2 GLU 22 - H ASP 88 far 0 76 0 - 8.1-27.5 HG3 GLU 33 - H LYS 56 far 0 47 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 67 from nnoeabs.peaks (2.15, 8.23, 120.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: * HB3 MET 21 + H GLU 22 OK 99 100 100 99 2.3-2.5 3843=61, 1.8/3842=58...(9) HG2 GLN 55 - H LYS 56 far 0 38 0 - 4.7-4.9 HB VAL 52 - H LYS 56 far 0 42 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 68 from nnoeabs.peaks (2.63, 8.23, 120.42 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + H GLU 22 OK 100 100 100 100 3.7-4.0 3844=100, 2.9/67=100...(10) Violated in 0 structures by 0.00 A. Peak 69 from nnoeabs.peaks (2.46, 8.23, 120.42 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 21 + H GLU 22 OK 100 100 100 100 4.6-4.7 3845=100, 1.8/3844=100...(10) HG3 GLU 25 + H GLU 22 OK 94 96 100 98 4.1-5.8 ~4164=70, ~4165=69...(5) HG3 GLU 25 - H ASP 88 far 0 73 0 - 7.6-33.2 HG3 GLU 77 - H ASP 88 far 0 81 0 - 8.8-21.5 Violated in 0 structures by 0.00 A. Peak 70 from nnoeabs.peaks (2.06, 8.23, 120.42 ppm; 3.82 A increased from 3.21 A): 3 out of 9 assignments used, quality = 1.00: HB2 MET 21 + H GLU 22 OK 100 100 100 100 3.6-3.8 3842=87, 1.8/67=83...(8) * QE MET 21 + H GLU 22 OK 98 100 100 98 3.5-4.3 1544/67=68, 3.4/3844=44...(9) HB2 GLN 55 + H LYS 56 OK 33 35 100 96 4.2-4.4 3.0/4446=66, 4.6=56...(6) HG2 GLU 22 - H GLU 22 poor 19 97 20 - 4.1-4.5 HG3 GLN 55 - H LYS 56 far 0 36 0 - 4.4-5.1 HA ALA 75 - H LYS 56 far 0 47 0 - 7.7-7.9 HB3 GLU 77 - H ASP 88 far 0 74 0 - 8.0-21.4 HG2 GLU 22 - H ASP 88 far 0 74 0 - 8.1-27.5 HG3 GLU 33 - H LYS 56 far 0 47 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 71 from nnoeabs.peaks (8.23, 8.38, 119.18 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + H LEU 23 OK 100 100 100 100 2.9-3.0 960=100, 580/73=49...(12) Violated in 0 structures by 0.00 A. Peak 72 from nnoeabs.peaks (3.89, 8.38, 119.18 ppm; 3.73 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 22 + H LEU 23 OK 100 100 100 100 3.6-3.6 3.6=100 HA LEU 73 - H LEU 23 far 0 76 0 - 5.5-6.6 HA ALA 69 - H LEU 23 far 0 81 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 73 from nnoeabs.peaks (1.84, 8.38, 119.18 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.99: * HB2 GLU 22 + H LEU 23 OK 99 100 100 99 2.6-3.9 3848=62, 1.8/74=57...(9) HG3 PRO 19 - H LEU 23 far 0 71 0 - 6.6-6.7 Violated in 1 structures by 0.02 A. Peak 74 from nnoeabs.peaks (1.94, 8.38, 119.18 ppm; 4.01 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 22 + H LEU 23 OK 100 100 100 100 3.4-3.9 1.8/73=88, 3849=86...(7) HB2 LEU 76 - H LEU 23 far 0 100 0 - 5.8-6.1 HG2 PRO 19 - H LEU 23 far 0 89 0 - 5.8-6.0 HB VAL 20 - H LEU 23 far 0 100 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 75 from nnoeabs.peaks (2.07, 8.38, 119.18 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.98: * HG2 GLU 22 + H LEU 23 OK 98 100 100 98 2.6-3.4 1.8/76=54, 3.0/73=52...(8) HB2 MET 21 - H LEU 23 far 0 98 0 - 5.8-6.1 QE MET 21 - H LEU 23 far 0 97 0 - 6.1-6.8 HB3 GLU 25 - H LEU 23 far 0 63 0 - 6.9-7.3 HA ALA 75 - H LEU 23 far 0 92 0 - 9.3-9.8 Violated in 2 structures by 0.00 A. Peak 76 from nnoeabs.peaks (2.12, 8.38, 119.18 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 22 + H LEU 23 OK 100 100 100 100 1.8-2.3 1.8/75=90, 3.0/73=70...(9) HB3 GLU 25 - H LEU 23 far 0 76 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 77 from nnoeabs.peaks (8.38, 7.74, 116.98 ppm; 3.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + H ASN 24 OK 100 100 100 100 2.7-2.8 961=93, 586/79=45...(16) Violated in 0 structures by 0.00 A. Peak 78 from nnoeabs.peaks (3.93, 7.74, 116.98 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 23 + H ASN 24 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 72 - H ASN 24 far 0 57 0 - 6.8-7.3 HA LEU 73 - H ASN 24 far 0 85 0 - 7.8-8.9 HA LEU 76 - H ASN 24 far 0 98 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 79 from nnoeabs.peaks (2.02, 7.74, 116.98 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LEU 23 + H ASN 24 OK 98 100 100 98 2.7-2.9 586/77=57, 1.8/80=55...(10) HB2 GLU 25 - H ASN 24 far 0 76 0 - 4.5-5.4 HE3 LYS 68 - H ASN 24 far 0 60 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 80 from nnoeabs.peaks (1.26, 7.74, 116.98 ppm; 4.20 A increased from 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 23 + H ASN 24 OK 100 100 100 100 3.9-4.1 1.8/79=91, 4.6=77...(10) HG2 LYS 17 - H ASN 24 far 0 81 0 - 7.0-10.9 HG3 LYS 17 - H ASN 24 far 0 97 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 81 from nnoeabs.peaks (1.61, 7.74, 116.98 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 23 + H ASN 24 OK 100 100 100 100 3.7-4.0 3.0/79=82, 2.1/82=79...(6) HG LEU 73 - H ASN 24 far 0 99 0 - 9.0-11.5 HG LEU 85 - H ASN 24 far 0 99 0 - 9.6-25.8 Violated in 0 structures by 0.00 A. Peak 82 from nnoeabs.peaks (0.91, 7.74, 116.98 ppm; 4.36 A increased from 4.10 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 23 + H ASN 24 OK 100 100 100 100 4.0-4.3 3.1/79=74, 2.1/81=68...(9) QG2 VAL 52 - H ASN 24 far 0 68 0 - 5.8-6.5 HB3 LEU 30 - H ASN 24 far 0 92 0 - 6.1-6.9 HD3 LYS 26 - H ASN 24 far 0 92 0 - 6.3-7.1 QD1 LEU 85 - H ASN 24 far 0 76 0 - 8.8-20.8 QD1 LEU 87 - H ASN 24 far 0 83 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 83 from nnoeabs.peaks (0.79, 7.74, 116.98 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.76: QD1 LEU 30 + H ASN 24 OK 76 87 100 87 3.3-3.7 6079/81=36, 6032/3.6=29...(9) ! QD1 LEU 23 - H ASN 24 far 0 100 0 - 4.5-4.8 QD1 LEU 73 - H ASN 24 far 0 96 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 84 from nnoeabs.peaks (7.74, 7.36, 115.27 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + H GLU 25 OK 100 100 100 100 2.5-2.6 962=100, 594/87=42...(12) Violated in 0 structures by 0.00 A. Peak 85 from nnoeabs.peaks (4.63, 7.36, 115.27 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 24 + H GLU 25 OK 100 100 100 100 3.4-3.5 3.6=100 HA ARG 27 - H GLU 25 far 0 97 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 86 from nnoeabs.peaks (2.92, 7.36, 115.27 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.97: * HB2 ASN 24 + H GLU 25 OK 97 100 100 97 3.2-3.4 1.8/87=69, 593/962=58...(6) HE2 LYS 14 - H GLU 25 far 0 98 0 - 8.7-18.7 HE3 LYS 14 - H GLU 25 far 0 96 0 - 9.7-18.9 HB3 PHE 80 - H GLU 25 far 0 96 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 87 from nnoeabs.peaks (2.86, 7.36, 115.27 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.99: * HB3 ASN 24 + H GLU 25 OK 99 100 100 99 3.5-3.6 1.8/86=78, 594/962=68...(7) HE2 LYS 17 - H GLU 25 far 0 97 0 - 5.2-10.6 HE3 LYS 17 - H GLU 25 far 0 100 0 - 6.5-10.7 HB3 ASN 18 - H GLU 25 far 0 100 0 - 8.4-9.2 HB2 ASN 90 - H GLU 25 far 0 71 0 - 8.5-28.7 HB2 ASN 18 - H GLU 25 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 90 from nnoeabs.peaks (7.36, 7.27, 116.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 25 + H LYS 26 OK 100 100 100 100 2.2-2.3 963=99, 599/92=35...(13) Violated in 0 structures by 0.00 A. Peak 91 from nnoeabs.peaks (3.97, 7.27, 116.25 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 25 + H LYS 26 OK 100 100 100 100 3.5-3.5 3.6=100 HA PRO 19 - H LYS 26 far 0 92 0 - 7.4-7.6 HA ALA 72 - H LYS 26 far 0 97 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 92 from nnoeabs.peaks (1.99, 7.27, 116.25 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLU 25 + H LYS 26 OK 99 100 100 99 2.9-3.6 3862=72, 599/90=67...(7) HB2 LEU 23 - H LYS 26 far 0 76 0 - 5.2-5.4 HB2 PRO 19 - H LYS 26 far 0 95 0 - 8.8-9.0 HB3 PRO 19 - H LYS 26 far 0 98 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 93 from nnoeabs.peaks (2.10, 7.27, 116.25 ppm; 4.17 A increased from 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 25 + H LYS 26 OK 100 100 100 100 3.7-4.2 3863=95, 1.8/92=85...(9) HG2 GLU 22 + H LYS 26 OK 35 63 100 55 4.0-4.6 6119/606=27, 4464/609=14...(5) HG3 GLU 22 - H LYS 26 far 0 76 0 - 4.8-5.7 Violated in 0 structures by 0.00 A. Peak 94 from nnoeabs.peaks (2.22, 7.27, 116.25 ppm; 4.98 A increased from 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 25 + H LYS 26 OK 100 100 100 100 3.1-4.9 4.9=100 Violated in 0 structures by 0.00 A. Peak 95 from nnoeabs.peaks (2.44, 7.27, 116.25 ppm; 5.11 A increased from 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + H LYS 26 OK 100 100 100 100 2.5-4.9 4.9=100 HG3 MET 21 - H LYS 26 far 0 96 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 96 from nnoeabs.peaks (7.27, 8.16, 120.88 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 26 + H ARG 27 OK 99 100 100 99 2.5-2.6 964=95, 606/618=36...(10) Violated in 0 structures by 0.00 A. Peak 97 from nnoeabs.peaks (4.10, 8.16, 120.88 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 26 + H ARG 27 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 98 from nnoeabs.peaks (1.31, 8.16, 120.88 ppm; 3.98 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + H ARG 27 OK 100 100 100 100 3.7-3.9 1.8/99=92, 4.3=79...(7) Violated in 0 structures by 0.00 A. Peak 99 from nnoeabs.peaks (1.52, 8.16, 120.88 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.96: * HB3 LYS 26 + H ARG 27 OK 96 100 100 96 2.5-2.6 606/96=52, 1.8/98=49...(10) HG LEU 30 - H ARG 27 far 0 78 0 - 4.4-4.8 HG3 ARG 27 - H ARG 27 far 0 100 0 - 4.6-4.7 QB ALA 72 - H ARG 27 far 0 71 0 - 6.8-7.3 HB2 LEU 85 - H ARG 27 far 0 100 0 - 7.1-25.0 HD3 LYS 17 - H ARG 27 far 0 98 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 100 from nnoeabs.peaks (0.75, 8.16, 120.88 ppm; 3.66 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 30 + H ARG 27 OK 71 78 100 91 2.8-3.2 2.1/102=56, 4584/615=36...(11) * HG2 LYS 26 + H ARG 27 OK 39 100 40 99 3.8-4.8 2.9/99=64, 607/96=59...(8) QD1 LEU 79 - H ARG 27 far 0 97 0 - 6.2-6.8 QG1 VAL 20 - H ARG 27 far 0 100 0 - 8.7-8.8 QG2 VAL 20 - H ARG 27 far 0 87 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 101 from nnoeabs.peaks (1.21, 8.16, 120.88 ppm; 4.78 A increased from 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + H ARG 27 OK 100 100 100 100 3.8-4.7 2.9/99=91, 608/96=87...(9) QG2 THR 83 - H ARG 27 far 0 99 0 - 8.2-15.5 Violated in 0 structures by 0.00 A. Peak 102 from nnoeabs.peaks (0.85, 8.16, 120.88 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.80: QD2 LEU 30 + H ARG 27 OK 80 85 100 95 3.9-4.2 2.1/100=54, 6205=33...(10) ! HD2 LYS 26 - H ARG 27 far 0 100 0 - 4.9-5.4 QB ALA 75 - H ARG 27 far 0 85 0 - 6.3-6.8 QD2 LEU 85 - H ARG 27 far 0 95 0 - 6.5-21.4 QD2 LEU 87 - H ARG 27 far 0 99 0 - 8.0-22.6 QD2 LEU 73 - H ARG 27 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 103 from nnoeabs.peaks (0.90, 8.16, 120.88 ppm; 4.31 A increased from 4.05 A): 1 out of 8 assignments used, quality = 0.59: QD2 LEU 30 + H ARG 27 OK 59 60 100 98 3.9-4.2 2.1/100=56, 4546/615=55...(10) QD2 LEU 23 - H ARG 27 far 0 92 0 - 5.1-5.6 ! HD3 LYS 26 - H ARG 27 far 0 100 0 - 5.3-5.9 QD1 LEU 76 - H ARG 27 far 0 89 0 - 6.1-6.5 QB ALA 75 - H ARG 27 far 0 60 0 - 6.3-6.8 QD1 LEU 85 - H ARG 27 far 0 99 0 - 6.4-19.8 HB3 LEU 30 - H ARG 27 far 0 100 0 - 6.5-7.0 QD1 LEU 87 - H ARG 27 far 0 100 0 - 8.0-20.2 Violated in 0 structures by 0.00 A. Peak 106 from nnoeabs.peaks (8.16, 8.35, 122.42 ppm; 4.68 A increased from 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + H ARG 28 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 107 from nnoeabs.peaks (4.62, 8.35, 122.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.90: * HA ARG 27 + H ARG 28 OK 90 100 100 90 2.2-2.3 3875=53, 3.0/109=39...(10) HA ASN 24 - H ARG 28 far 0 97 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 108 from nnoeabs.peaks (1.77, 8.35, 122.42 ppm; 3.02 A increased from 2.84 A): 1 out of 3 assignments used, quality = 0.88: HB3 ARG 28 + H ARG 28 OK 88 98 100 90 2.7-3.3 4.0=43, 1.8/1822=32...(9) HB2 ARG 28 - H ARG 28 far 5 97 5 - 2.2-3.8 ! HB2 ARG 27 - H ARG 28 far 0 100 0 - 4.2-4.3 Violated in 3 structures by 0.02 A. Peak 109 from nnoeabs.peaks (1.70, 8.35, 122.42 ppm; 3.15 A increased from 2.97 A): 1 out of 2 assignments used, quality = 0.95: * HB3 ARG 27 + H ARG 28 OK 95 100 100 95 3.0-3.2 3.0/107=55, 4.2=43...(9) HB2 LEU 30 - H ARG 28 far 0 99 0 - 6.7-7.3 Violated in 1 structures by 0.00 A. Peak 110 from nnoeabs.peaks (1.42, 8.35, 122.42 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + H ARG 28 OK 100 100 100 100 3.9-4.2 5.0=100 Violated in 0 structures by 0.00 A. Peak 111 from nnoeabs.peaks (1.52, 8.35, 122.42 ppm; 4.77 A increased from 4.24 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 27 + H ARG 28 OK 100 100 100 100 4.5-4.8 2.9/109=92, 5.0=87...(6) HG LEU 30 + H ARG 28 OK 77 78 100 98 4.3-4.7 2.1/4557=82, 2.1/4558=68...(6) HB3 LYS 26 - H ARG 28 far 0 100 0 - 6.4-6.6 HB2 LEU 85 - H ARG 28 far 0 100 0 - 8.2-28.0 QB ALA 72 - H ARG 28 far 0 71 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 112 from nnoeabs.peaks (3.18, 8.35, 122.42 ppm; 3.86 A): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 27 + H ARG 28 OK 99 100 100 99 2.8-3.2 1.8/113=70, 3.5/109=62...(8) HD2 ARG 28 + H ARG 28 OK 49 76 65 99 1.9-4.9 4.0/623=55, 1.8/1862=41...(10) HD3 ARG 28 + H ARG 28 OK 36 73 50 99 2.7-4.9 4.0/623=55, 1.8/1854=48...(10) Violated in 0 structures by 0.00 A. Peak 113 from nnoeabs.peaks (3.59, 8.35, 122.42 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: * HD3 ARG 27 + H ARG 28 OK 99 100 100 99 2.1-2.8 3.5/109=66, 1765/107=66...(9) Violated in 0 structures by 0.00 A. Peak 114 from nnoeabs.peaks (8.35, 8.59, 108.95 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + H GLY 29 OK 100 100 100 100 2.5-4.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 115 from nnoeabs.peaks (4.41, 8.59, 108.95 ppm; 2.95 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 28 + H GLY 29 OK 99 100 100 99 2.2-3.0 3882=89, 4588/967=25...(15) Violated in 1 structures by 0.00 A. Peak 116 from nnoeabs.peaks (1.79, 8.59, 108.95 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.98: * HB2 ARG 28 + H GLY 29 OK 94 100 95 99 2.3-4.4 3.0/115=61, 4.6=40...(16) HB3 ARG 28 + H GLY 29 OK 74 83 90 99 2.6-4.6 3.0/115=61, 4.6=40...(18) HB2 ARG 27 - H GLY 29 far 0 97 0 - 4.1-7.4 HB2 LYS 31 - H GLY 29 far 0 100 0 - 7.3-8.2 HG2 GLU 51 - H GLY 29 far 0 81 0 - 7.4-8.6 HG3 GLU 51 - H GLY 29 far 0 78 0 - 9.0-10.4 Violated in 2 structures by 0.03 A. Peak 117 from nnoeabs.peaks (1.77, 8.59, 108.95 ppm; 3.43 A): 2 out of 4 assignments used, quality = 0.98: * HB3 ARG 28 + H GLY 29 OK 89 100 90 99 2.6-4.6 3.0/115=61, 4.6=40...(18) HB2 ARG 28 + H GLY 29 OK 78 83 95 99 2.3-4.4 3.0/115=61, 4.6=40...(16) HB2 ARG 27 - H GLY 29 far 0 98 0 - 4.1-7.4 HB2 LYS 31 - H GLY 29 far 0 83 0 - 7.3-8.2 Violated in 2 structures by 0.03 A. Peak 118 from nnoeabs.peaks (1.66, 8.59, 108.95 ppm; 4.09 A increased from 3.85 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 28 + H GLY 29 OK 95 100 95 100 2.9-5.2 3.8/115=66, 4.9=58...(17) HG3 ARG 28 + H GLY 29 OK 95 100 95 100 3.6-5.5 3.8/115=66, 4.9=58...(17) HB3 GLU 51 - H GLY 29 far 0 76 0 - 8.4-9.1 HD3 LYS 31 - H GLY 29 far 0 95 0 - 9.1-10.0 Violated in 1 structures by 0.01 A. Peak 119 from nnoeabs.peaks (1.66, 8.59, 108.95 ppm; 4.09 A increased from 3.85 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 28 + H GLY 29 OK 95 100 95 100 3.6-5.5 3.8/115=66, 4.9=58...(17) HG2 ARG 28 + H GLY 29 OK 95 100 95 100 2.9-5.2 3.8/115=66, 4.9=58...(17) HB2 LEU 30 - H GLY 29 far 3 60 5 - 4.3-6.1 HB3 GLU 51 - H GLY 29 far 0 81 0 - 8.4-9.1 HD3 LYS 31 - H GLY 29 far 0 97 0 - 9.1-10.0 Violated in 1 structures by 0.01 A. Peak 120 from nnoeabs.peaks (3.16, 8.59, 108.95 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 28 + H GLY 29 OK 100 100 100 100 2.8-5.7 3887=95, 1855/115=86...(11) HD2 ARG 27 - H GLY 29 far 8 76 10 - 2.5-6.5 Violated in 2 structures by 0.01 A. Peak 121 from nnoeabs.peaks (3.21, 8.59, 108.95 ppm; 5.48 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 28 + H GLY 29 OK 100 100 100 100 2.7-5.8 1863/115=88, 1.8/120=82...(11) HD2 ARG 27 - H GLY 29 far 7 73 10 - 2.5-6.5 Violated in 1 structures by 0.01 A. Peak 122 from nnoeabs.peaks (8.59, 8.11, 119.36 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 29 + H LEU 30 OK 100 100 100 100 1.8-3.0 967=100, 3882/4588=47...(4) H LEU 73 - H MET 11 far 0 55 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 123 from nnoeabs.peaks (3.83, 8.11, 119.36 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 29 + H LEU 30 OK 100 100 100 100 2.6-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 124 from nnoeabs.peaks (3.87, 8.11, 119.36 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 29 + H LEU 30 OK 100 100 100 100 3.2-3.6 3.6=100 HA ALA 69 - H MET 11 far 0 60 0 - 5.9-11.8 Violated in 0 structures by 0.00 A. Peak 125 from nnoeabs.peaks (8.11, 8.49, 121.74 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 30 + H LYS 31 OK 100 100 100 100 4.4-4.5 968=100, 2.9/126=93...(8) H ALA 71 - H LYS 31 far 0 89 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 126 from nnoeabs.peaks (4.22, 8.49, 121.74 ppm; 2.82 A increased from 2.65 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 30 + H LYS 31 OK 100 100 100 100 2.7-2.8 3891=97, 3.0/128=41...(11) HA ASP 53 - H LYS 31 far 0 96 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 127 from nnoeabs.peaks (1.69, 8.49, 121.74 ppm; 3.02 A): 2 out of 7 assignments used, quality = 0.99: * HB2 LEU 30 + H LYS 31 OK 98 100 100 98 2.1-2.8 1.8/128=68, 3.0/126=51...(11) HB3 LYS 31 + H LYS 31 OK 25 98 30 86 3.1-3.9 3.9=46, 3.0/643=33...(12) HB3 GLU 51 - H LYS 31 far 0 99 0 - 4.4-4.7 HD3 LYS 31 - H LYS 31 far 0 87 0 - 4.7-5.4 HD2 LYS 31 - H LYS 31 far 0 83 0 - 5.6-6.1 HB3 ARG 27 - H LYS 31 far 0 99 0 - 7.0-7.3 HG3 ARG 28 - H LYS 31 far 0 60 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 128 from nnoeabs.peaks (0.90, 8.49, 121.74 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.98: * HB3 LEU 30 + H LYS 31 OK 98 100 100 98 1.9-2.5 1.8/645=67, 3.0/126=50...(16) QD2 LEU 30 - H LYS 31 far 3 60 5 - 3.6-4.0 QD2 LEU 23 - H LYS 31 far 0 92 0 - 4.4-4.8 QB ALA 75 - H LYS 31 far 0 60 0 - 6.2-6.6 QD1 LEU 76 - H LYS 31 far 0 89 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 129 from nnoeabs.peaks (1.54, 8.49, 121.74 ppm; 4.78 A increased from 4.50 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 30 + H LYS 31 OK 100 100 100 100 4.6-4.7 3.0/128=94, 3.0/645=93...(12) QB ALA 71 - H LYS 31 far 0 83 0 - 6.6-7.0 HD2 LYS 56 - H LYS 31 far 0 99 0 - 7.9-9.8 HG3 ARG 27 - H LYS 31 far 0 78 0 - 8.4-9.3 HB3 LYS 26 - H LYS 31 far 0 78 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 130 from nnoeabs.peaks (0.77, 8.49, 121.74 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 30 + H LYS 31 OK 100 100 100 100 3.8-4.0 3.1/128=80, 3.1/645=80...(13) QD1 LEU 23 - H LYS 31 far 0 87 0 - 6.4-6.8 QG1 VAL 20 - H LYS 31 far 0 73 0 - 7.0-7.6 QD2 LEU 79 - H LYS 31 far 0 92 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 131 from nnoeabs.peaks (0.87, 8.49, 121.74 ppm; 3.15 A): 2 out of 4 assignments used, quality = 0.81: HB3 LEU 30 + H LYS 31 OK 59 60 100 99 1.9-2.5 1.8/645=73, 3.0/126=55...(14) * QD2 LEU 30 + H LYS 31 OK 54 100 55 99 3.6-4.0 1912/126=58, 3896=52...(12) QB ALA 75 - H LYS 31 far 0 100 0 - 6.2-6.6 QD1 LEU 76 - H LYS 31 far 0 96 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 132 from nnoeabs.peaks (8.49, 8.68, 124.25 ppm; 4.39 A increased from 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + H TYR 32 OK 100 100 100 100 3.8-4.2 969=100, 3.0/133=93...(9) Violated in 0 structures by 0.00 A. Peak 133 from nnoeabs.peaks (4.60, 8.68, 124.25 ppm; 2.54 A): 1 out of 2 assignments used, quality = 0.89: * HA LYS 31 + H TYR 32 OK 89 100 100 89 2.1-2.2 3897=69, 4603/654=22...(8) HA ASN 24 - H TYR 32 far 0 57 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 134 from nnoeabs.peaks (1.79, 8.68, 124.25 ppm; 4.50 A increased from 3.60 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 31 + H TYR 32 OK 100 100 100 100 3.7-4.4 4.1=100 HB3 GLU 33 + H TYR 32 OK 25 63 45 90 4.9-5.2 4.1/970=54, 4641/3.0=36...(8) HB2 MET 48 - H TYR 32 far 0 99 0 - 6.8-6.9 HG2 GLU 51 - H TYR 32 far 0 81 0 - 8.9-9.2 HG3 GLU 51 - H TYR 32 far 0 78 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 135 from nnoeabs.peaks (1.70, 8.68, 124.25 ppm; 4.42 A increased from 3.72 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LYS 31 + H TYR 32 OK 100 100 100 100 3.7-4.4 4.1=100 HD2 LYS 31 + H TYR 32 OK 35 60 60 98 2.9-5.4 3.0/137=67, 4.9/133=58...(7) HD3 LYS 31 + H TYR 32 OK 32 65 50 99 1.9-5.6 3.0/137=67, 4.9/133=58...(9) HB2 LEU 30 - H TYR 32 far 0 98 0 - 5.1-6.1 HB3 GLU 51 - H TYR 32 far 0 89 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 136 from nnoeabs.peaks (1.41, 8.68, 124.25 ppm; 4.71 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + H TYR 32 OK 100 100 100 100 2.7-4.7 3900=100, 1.8/137=90...(8) HB3 LEU 34 - H TYR 32 far 0 93 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 137 from nnoeabs.peaks (1.30, 8.68, 124.25 ppm; 4.18 A increased from 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + H TYR 32 OK 100 100 100 100 2.7-4.3 3901=79, 3.7/133=76...(11) HB VAL 50 - H TYR 32 far 0 71 0 - 5.4-5.6 HB3 LYS 68 - H TYR 32 far 0 99 0 - 7.1-8.2 HG3 LYS 56 - H TYR 32 far 0 83 0 - 10.0-10.6 Violated in 1 structures by 0.01 A. Peak 138 from nnoeabs.peaks (1.67, 8.68, 124.25 ppm; 4.55 A increased from 3.64 A): 3 out of 5 assignments used, quality = 0.93: * HD2 LYS 31 + H TYR 32 OK 64 100 65 99 2.9-5.4 3.0/137=71, 4.9/133=62...(8) HB3 LYS 31 + H TYR 32 OK 60 60 100 100 3.7-4.4 4.1=100 HD3 LYS 31 + H TYR 32 OK 50 100 50 99 1.9-5.6 3.0/137=71, 4.9/133=62...(10) HB2 LEU 30 - H TYR 32 far 8 83 10 - 5.1-6.1 HB3 GLU 51 - H TYR 32 far 0 96 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 139 from nnoeabs.peaks (1.67, 8.68, 124.25 ppm; 4.55 A increased from 3.64 A): 3 out of 5 assignments used, quality = 0.94: HB3 LYS 31 + H TYR 32 OK 65 65 100 100 3.7-4.4 4.1=100 HD2 LYS 31 + H TYR 32 OK 64 100 65 99 2.9-5.4 3.0/137=71, 4.9/133=62...(8) * HD3 LYS 31 + H TYR 32 OK 50 100 50 99 1.9-5.6 3.0/137=71, 4.9/133=62...(10) HB2 LEU 30 - H TYR 32 far 9 87 10 - 5.1-6.1 HB3 GLU 51 - H TYR 32 far 0 97 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 142 from nnoeabs.peaks (8.68, 9.44, 124.37 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + H GLU 33 OK 100 100 100 100 4.0-4.3 970=100, 3.0/143=93...(9) Violated in 0 structures by 0.00 A. Peak 143 from nnoeabs.peaks (4.95, 9.44, 124.37 ppm; 2.75 A): 1 out of 2 assignments used, quality = 0.98: * HA TYR 32 + H GLU 33 OK 98 100 100 98 2.1-2.2 3906=88, 3.0/970=24...(13) HA LEU 34 - H GLU 33 far 0 57 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 144 from nnoeabs.peaks (2.51, 9.44, 124.37 ppm; 4.68 A increased from 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + H GLU 33 OK 100 100 100 100 4.4-4.5 4.7=100 HG2 MET 48 - H GLU 33 far 0 90 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 145 from nnoeabs.peaks (2.86, 9.44, 124.37 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: * HB3 TYR 32 + H GLU 33 OK 99 100 100 99 3.6-3.8 3.0/143=87, 4.7=78...(5) Violated in 0 structures by 0.00 A. Peak 147 from nnoeabs.peaks (6.82, 9.44, 124.37 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 32 + H GLU 33 OK 100 100 100 100 4.5-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 148 from nnoeabs.peaks (9.44, 8.79, 126.77 ppm; 4.73 A increased from 4.21 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 33 + H LEU 34 OK 100 100 100 100 4.5-4.5 4.6=100 H GLU 49 + H LEU 34 OK 92 97 95 100 5.2-5.3 4931/3.0=71, 209/4920=62...(11) Violated in 0 structures by 0.00 A. Peak 149 from nnoeabs.peaks (4.63, 8.79, 126.77 ppm; 2.67 A): 1 out of 1 assignment used, quality = 0.98: * HA GLU 33 + H LEU 34 OK 98 100 100 98 2.4-2.5 3911=90, 3.0/150=36...(10) Violated in 0 structures by 0.00 A. Peak 150 from nnoeabs.peaks (1.94, 8.79, 126.77 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.97: * HB2 GLU 33 + H LEU 34 OK 97 100 100 97 2.3-2.6 3.0/149=54, 3912=47...(9) QE MET 48 - H LEU 34 far 5 96 5 - 3.6-3.9 HB VAL 47 - H LEU 34 far 0 96 0 - 8.0-8.1 HG3 GLU 49 - H LEU 34 far 0 90 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 151 from nnoeabs.peaks (1.81, 8.79, 126.77 ppm; 4.09 A increased from 3.85 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 33 + H LEU 34 OK 100 100 100 100 3.7-3.9 1.8/150=96, 4.2=91...(9) HB2 MET 48 - H LEU 34 far 0 81 0 - 5.5-5.7 HG3 GLU 37 - H LEU 34 far 0 65 0 - 7.5-10.2 HB2 GLU 37 - H LEU 34 far 0 100 0 - 7.5-9.4 HB2 LYS 31 - H LEU 34 far 0 63 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 152 from nnoeabs.peaks (2.22, 8.79, 126.77 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 33 + H LEU 34 OK 100 100 100 100 3.1-4.4 3914=99, 3.0/150=79...(12) HE2 LYS 68 - H LEU 34 far 0 99 0 - 8.3-9.8 Violated in 1 structures by 0.02 A. Peak 153 from nnoeabs.peaks (2.06, 8.79, 126.77 ppm; 4.05 A increased from 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + H LEU 34 OK 100 100 100 100 3.5-4.0 3915=82, 3.0/150=77...(12) Violated in 0 structures by 0.00 A. Peak 154 from nnoeabs.peaks (8.79, 8.98, 126.94 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + H ILE 35 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 155 from nnoeabs.peaks (4.97, 8.98, 126.94 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.98: * HA LEU 34 + H ILE 35 OK 98 100 100 98 2.1-2.2 3916=72, 2104/3921=37...(15) Violated in 0 structures by 0.00 A. Peak 156 from nnoeabs.peaks (2.00, 8.98, 126.94 ppm; 4.47 A increased from 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 34 + H ILE 35 OK 100 100 100 100 4.0-4.3 4.2=100 HB3 GLU 49 - H ILE 35 far 8 76 10 - 4.7-5.2 HG2 GLU 49 - H ILE 35 far 0 81 0 - 7.1-7.5 HE3 LYS 68 - H ILE 35 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 157 from nnoeabs.peaks (1.42, 8.98, 126.94 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 34 + H ILE 35 OK 100 100 100 100 4.1-4.3 4.2=100 HB3 LYS 64 - H ILE 35 far 0 85 0 - 8.5-9.1 HG2 LYS 31 - H ILE 35 far 0 93 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 158 from nnoeabs.peaks (1.51, 8.98, 126.94 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 34 + H ILE 35 OK 100 100 100 100 3.1-3.4 2.1/3921=81, 4752/161=64...(9) HG2 GLU 37 - H ILE 35 far 0 95 0 - 5.5-8.7 QB ALA 71 - H ILE 35 far 0 100 0 - 6.3-6.5 HD3 LYS 64 - H ILE 35 far 0 98 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 159 from nnoeabs.peaks (1.06, 8.98, 126.94 ppm; 4.81 A increased from 4.52 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + H ILE 35 OK 100 100 100 100 4.5-4.7 3920=100, 2.1/3921=97...(10) QG2 THR 38 - H ILE 35 far 0 85 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 160 from nnoeabs.peaks (1.22, 8.98, 126.94 ppm; 3.03 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + H ILE 35 OK 99 100 100 99 2.2-2.6 3921=66, 2104/155=49...(17) HG13 ILE 35 + H ILE 35 OK 94 95 100 99 1.7-3.5 1.8/672=49, 2138=45...(18) HD2 LYS 68 - H ILE 35 far 0 98 0 - 7.7-8.2 HD3 LYS 68 - H ILE 35 far 0 97 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 161 from nnoeabs.peaks (8.98, 7.56, 112.17 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: * H ILE 35 + H SER 36 OK 99 100 100 99 2.1-2.2 973=85, 670/163=37...(15) Violated in 0 structures by 0.00 A. Peak 162 from nnoeabs.peaks (4.36, 7.56, 112.17 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 35 + H SER 36 OK 100 100 100 100 3.5-3.5 3.6=100 HA ARG 45 - H SER 36 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 163 from nnoeabs.peaks (1.87, 7.56, 112.17 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.99: * HB ILE 35 + H SER 36 OK 99 100 100 99 2.8-3.1 3923=63, 670/161=47...(14) HB3 GLU 37 - H SER 36 far 0 96 0 - 4.2-4.8 HB3 LYS 78 - HE22 GLN 55 far 0 38 0 - 6.3-6.7 HB3 GLN 58 - H SER 36 far 0 87 0 - 7.2-7.4 HB2 GLU 49 - H SER 36 far 0 63 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 164 from nnoeabs.peaks (0.82, 7.56, 112.17 ppm; 3.84 A increased from 3.08 A): 3 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + H SER 36 OK 100 100 100 100 4.1-4.2 2.1/163=85, 3924=74...(13) QG1 VAL 47 + H SER 36 OK 100 100 100 100 3.6-3.8 2.1/4754=86, 3.9/4769=50...(14) QG2 VAL 47 + H SER 36 OK 88 89 100 100 3.6-3.9 2.1/4754=86, 713/4769=61...(11) HG3 LYS 68 - H SER 36 far 0 81 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 165 from nnoeabs.peaks (1.14, 7.56, 112.17 ppm; 4.39 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 35 + H SER 36 OK 100 100 100 100 3.4-4.4 3.0/163=85, 3925=78...(12) QG1 VAL 66 - H SER 36 far 0 68 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 166 from nnoeabs.peaks (1.23, 7.56, 112.17 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 34 + H SER 36 OK 94 95 100 100 1.9-2.5 4688=79, 2.1/4752=57...(14) * HG13 ILE 35 + H SER 36 OK 89 100 90 99 3.0-4.8 3.0/163=54, 2138/161=43...(14) HB2 LEU 79 - HE22 GLN 55 far 0 25 0 - 6.1-6.9 HD3 LYS 68 - H SER 36 far 0 100 0 - 9.1-10.3 HD2 LYS 68 - H SER 36 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 167 from nnoeabs.peaks (0.65, 7.56, 112.17 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + H SER 36 OK 100 100 100 100 4.0-4.1 3927=87, 3.2/163=78...(14) Violated in 0 structures by 0.00 A. Peak 168 from nnoeabs.peaks (7.56, 8.32, 125.04 ppm; 5.17 A): 1 out of 2 assignments used, quality = 1.00: * H SER 36 + H GLU 37 OK 100 100 100 100 4.3-4.4 4.6=100 H LYS 44 - H GLU 37 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 169 from nnoeabs.peaks (4.56, 8.32, 125.04 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 36 + H GLU 37 OK 100 100 100 100 2.2-2.4 3928=100, 3.0/170=38...(5) Violated in 0 structures by 0.00 A. Peak 170 from nnoeabs.peaks (3.75, 8.32, 125.04 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 36 + H GLU 37 OK 100 100 100 100 3.7-4.1 3929=93, 3.0/3928=78...(6) HA2 GLY 40 - H GLU 37 far 0 95 0 - 9.7-12.8 Violated in 1 structures by 0.00 A. Peak 171 from nnoeabs.peaks (3.57, 8.32, 125.04 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 36 + H GLU 37 OK 100 100 100 100 3.8-4.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 172 from nnoeabs.peaks (8.32, 8.48, 116.68 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 37 + H THR 38 OK 100 100 100 100 3.7-4.3 975=90, 2.9/173=87...(6) H LYS 64 - H THR 38 far 0 65 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 173 from nnoeabs.peaks (4.82, 8.48, 116.68 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.90: * HA GLU 37 + H THR 38 OK 90 100 100 90 2.1-2.3 3.6=58, 3.0/175=28...(7) Violated in 0 structures by 0.00 A. Peak 174 from nnoeabs.peaks (1.81, 8.48, 116.68 ppm; 4.53 A increased from 3.81 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 37 + H THR 38 OK 100 100 100 100 2.7-4.5 4.4=100 HG3 GLU 37 + H THR 38 OK 62 63 100 99 3.5-5.0 3.8/173=76, 1.8/176=70...(7) HB2 LYS 44 - H THR 38 far 10 100 10 - 4.0-7.3 HB VAL 66 - H THR 38 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 175 from nnoeabs.peaks (1.86, 8.48, 116.68 ppm; 4.32 A increased from 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 37 + H THR 38 OK 100 100 100 100 3.7-4.3 4.4=97, 3.0/173=85...(6) HB ILE 35 - H THR 38 far 0 96 0 - 9.2-9.9 HB VAL 66 - H THR 38 far 0 85 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 176 from nnoeabs.peaks (1.50, 8.48, 116.68 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.90: * HG2 GLU 37 + H THR 38 OK 88 100 90 97 2.5-5.4 3.8/173=65, 3.0/175=56...(7) HB2 ARG 45 + H THR 38 OK 22 99 35 65 3.9-5.7 6180=37, 4789/2202=21...(5) HG LEU 34 - H THR 38 far 0 95 0 - 7.3-7.9 HD3 LYS 64 - H THR 38 far 0 78 0 - 9.0-10.3 Violated in 1 structures by 0.00 A. Peak 177 from nnoeabs.peaks (1.79, 8.48, 116.68 ppm; 4.44 A increased from 3.95 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 37 + H THR 38 OK 99 100 100 99 3.5-5.0 3.8/173=74, 1.8/176=68...(7) HB2 GLU 37 + H THR 38 OK 63 63 100 100 2.7-4.5 4.4=100 HB2 LYS 44 - H THR 38 far 7 65 10 - 4.0-7.3 Violated in 0 structures by 0.00 A. Peak 178 from nnoeabs.peaks (8.48, 8.38, 107.82 ppm; 5.45 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + H GLY 39 OK 100 100 100 100 4.1-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 179 from nnoeabs.peaks (4.61, 8.38, 107.82 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 38 + H GLY 39 OK 100 100 100 100 2.2-2.7 3.6=100 HA ASP 43 - H GLY 39 far 0 99 0 - 7.7-9.5 HA HIS 42 - H GLY 39 far 0 83 0 - 8.7-10.9 HA ASN 63 - H GLY 39 far 0 97 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 180 from nnoeabs.peaks (4.19, 8.38, 107.82 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HB THR 38 + H GLY 39 OK 100 100 100 100 1.9-3.9 3937=88, 2.1/3938=72...(6) HA3 GLY 40 + H GLY 39 OK 35 85 70 59 4.2-5.4 ~183=33, ~3939=16...(4) Violated in 0 structures by 0.00 A. Peak 181 from nnoeabs.peaks (1.08, 8.38, 107.82 ppm; 4.93 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 38 + H GLY 39 OK 100 100 100 100 2.5-3.9 4.2=100 QD2 LEU 34 - H GLY 39 far 0 85 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 182 from nnoeabs.peaks (8.38, 8.38, 108.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H GLY 40 + H GLY 40 OK 100 100 - 100 Reference assignment not found: H GLY 39 - H GLY 40 Peak 183 from nnoeabs.peaks (3.72, 8.38, 108.25 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.75: * HA2 GLY 39 + H GLY 40 OK 75 100 100 75 2.2-3.3 3.5=72, 4795/4804=9, ~180=4 Violated in 1 structures by 0.01 A. Peak 184 from nnoeabs.peaks (4.27, 8.38, 108.25 ppm; 3.66 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + H GLY 40 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 185 from nnoeabs.peaks (4.63, 7.99, 120.13 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 42 + H ASP 43 OK 100 100 100 100 2.4-3.6 3.6=100 HA ASP 43 + H ASP 43 OK 65 65 100 100 2.7-2.9 3.0=100 HA THR 38 - H ASP 43 far 0 83 0 - 6.5-10.5 HA ASN 63 - H ASP 43 far 0 97 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 186 from nnoeabs.peaks (3.11, 7.99, 120.13 ppm; 5.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 42 + H ASP 43 OK 100 100 100 100 3.3-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 187 from nnoeabs.peaks (3.20, 7.99, 120.13 ppm; 5.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 42 + H ASP 43 OK 100 100 100 100 1.9-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 189 from nnoeabs.peaks (7.99, 7.57, 121.44 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.96: * H ASP 43 + H LYS 44 OK 96 100 100 96 2.2-4.0 978=85, 3.0/190=66, 4790/4791=18 Violated in 4 structures by 0.01 A. Peak 190 from nnoeabs.peaks (4.61, 7.57, 121.44 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 43 + H LYS 44 OK 100 100 100 100 2.1-3.6 3.6=100 HA HIS 42 - H LYS 44 far 10 65 15 - 3.4-6.7 HA ASN 63 - H LYS 44 far 0 89 0 - 6.0-7.7 HA THR 38 - H LYS 44 far 0 99 0 - 6.5-9.1 Violated in 1 structures by 0.00 A. Peak 191 from nnoeabs.peaks (2.58, 7.57, 121.44 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 43 + H LYS 44 OK 100 100 100 100 2.0-4.6 4.2=100 HB3 PHE 46 - H LYS 44 far 0 60 0 - 7.2-8.7 HB2 PHE 46 - H LYS 44 far 0 99 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 192 from nnoeabs.peaks (2.44, 7.57, 121.44 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 43 + H LYS 44 OK 100 100 100 100 2.2-4.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 193 from nnoeabs.peaks (5.16, 8.63, 119.94 ppm; 2.81 A): 1 out of 1 assignment used, quality = 0.94: * HA PHE 46 + H VAL 47 OK 94 100 100 94 2.2-2.3 3948=70, 3.0/194=33...(7) Violated in 0 structures by 0.00 A. Peak 194 from nnoeabs.peaks (2.59, 8.63, 119.94 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.97: * HB2 PHE 46 + H VAL 47 OK 97 100 100 97 2.7-3.1 3.0/193=69, 4.2=61...(5) Violated in 0 structures by 0.00 A. Peak 195 from nnoeabs.peaks (2.55, 8.63, 119.94 ppm; 4.18 A increased from 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 46 + H VAL 47 OK 100 100 100 100 3.8-4.2 4.2=97, 3.0/193=85...(5) HG2 MET 48 - H VAL 47 far 0 81 0 - 5.7-5.9 HG2 MET 48 - H GLN 58 far 0 31 0 - 9.9-10.0 Violated in 2 structures by 0.00 A. Peak 197 from nnoeabs.peaks (7.02, 8.63, 119.94 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 46 + H VAL 47 OK 100 100 100 100 3.8-4.2 2.4/194=86, 3.7/193=78...(8) Violated in 0 structures by 0.00 A. Peak 198 from nnoeabs.peaks (8.63, 9.23, 125.43 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 47 + H MET 48 OK 100 100 100 100 4.2-4.3 979=93, 3.0/199=92...(9) H GLN 58 - H MET 48 far 0 89 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 199 from nnoeabs.peaks (5.04, 9.23, 125.43 ppm; 2.75 A): 1 out of 1 assignment used, quality = 0.97: * HA VAL 47 + H MET 48 OK 97 100 100 97 2.1-2.2 3953=58, 3.2/201=37...(14) Violated in 0 structures by 0.00 A. Peak 200 from nnoeabs.peaks (1.93, 9.23, 125.43 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 47 + H MET 48 OK 100 100 100 100 4.1-4.2 2.1/202=97, 4.4=93...(9) QE MET 48 - H MET 48 far 0 100 0 - 4.9-5.1 HG3 GLU 49 - H MET 48 far 0 100 0 - 7.0-7.7 HB2 GLU 33 - H MET 48 far 0 96 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 201 from nnoeabs.peaks (0.84, 9.23, 125.43 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.82: QG1 VAL 47 + H MET 48 OK 82 85 100 97 2.6-2.9 3.2/199=46, 5317/5337=34...(19) ! QG2 VAL 47 - H MET 48 far 0 100 0 - 4.1-4.2 QG2 ILE 35 - H MET 48 far 0 89 0 - 5.7-5.9 QB ALA 75 - H MET 48 far 0 63 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 202 from nnoeabs.peaks (0.82, 9.23, 125.43 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.98: * QG1 VAL 47 + H MET 48 OK 98 100 100 98 2.6-2.9 3.2/199=46, 3956=35...(21) QG2 VAL 47 - H MET 48 far 0 85 0 - 4.1-4.2 HG3 LYS 68 - H MET 48 far 0 85 0 - 5.3-6.1 QG2 ILE 35 - H MET 48 far 0 100 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 203 from nnoeabs.peaks (9.23, 9.43, 121.51 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + H GLU 49 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 204 from nnoeabs.peaks (5.61, 9.43, 121.51 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.99: * HA MET 48 + H GLU 49 OK 99 100 100 99 2.5-2.5 3957=74, 3.0/205=38...(21) Violated in 0 structures by 0.00 A. Peak 205 from nnoeabs.peaks (1.79, 9.43, 121.51 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.98: * HB2 MET 48 + H GLU 49 OK 98 100 100 98 2.2-2.3 3.0/204=61, 1.8/3959=42...(15) HB3 GLU 33 - H GLU 49 far 0 81 0 - 5.0-5.4 HB2 LYS 31 - H GLU 49 far 0 99 0 - 7.7-8.9 QB ALA 74 - H GLU 49 far 0 87 0 - 8.2-8.5 QE MET 11 - H GLU 49 far 0 71 0 - 9.4-11.6 HB2 GLU 37 - H GLU 49 far 0 78 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 206 from nnoeabs.peaks (1.75, 9.43, 121.51 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 48 + H GLU 49 OK 100 100 100 100 3.1-3.3 3.0/204=68, 3959=53...(17) QB ALA 74 - H GLU 49 far 0 73 0 - 8.2-8.5 QE MET 11 - H GLU 49 far 0 89 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 207 from nnoeabs.peaks (2.53, 9.43, 121.51 ppm; 4.85 A increased from 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + H GLU 49 OK 100 100 100 100 4.7-4.8 3.0/205=89, 3.0/206=86...(13) HB2 TYR 32 - H GLU 49 far 0 90 0 - 6.0-6.1 HB3 PHE 46 - H GLU 49 far 0 81 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 208 from nnoeabs.peaks (2.35, 9.43, 121.51 ppm; 4.99 A increased from 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + H GLU 49 OK 100 100 100 100 4.8-4.8 3.0/205=92, 3961=91...(15) Violated in 0 structures by 0.00 A. Peak 209 from nnoeabs.peaks (1.93, 9.43, 121.51 ppm; 3.84 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 48 + H GLU 49 OK 100 100 100 100 3.6-3.8 2446/205=60, 2445/204=57...(17) HG3 GLU 49 - H GLU 49 far 0 100 0 - 4.5-4.7 HB2 GLU 33 - H GLU 49 far 0 96 0 - 5.3-5.5 HB VAL 47 - H GLU 49 far 0 100 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 210 from nnoeabs.peaks (9.43, 9.16, 125.16 ppm; 4.61 A increased from 4.34 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + H VAL 50 OK 100 100 100 100 4.3-4.4 4.6=98, 3.0/211=94...(13) H GLU 33 + H VAL 50 OK 80 97 85 97 5.0-5.3 6062/3.0=73, 4649/4.0=46...(8) Violated in 0 structures by 0.00 A. Peak 211 from nnoeabs.peaks (5.67, 9.16, 125.16 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 49 + H VAL 50 OK 99 100 100 99 2.3-2.3 3963=75, 3.7/215=27...(15) Violated in 0 structures by 0.00 A. Peak 212 from nnoeabs.peaks (1.84, 9.16, 125.16 ppm; 4.00 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 49 + H VAL 50 OK 100 100 100 100 3.5-3.8 3.0/211=80, 4.3=79...(14) HB ILE 35 - H VAL 50 far 0 63 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 213 from nnoeabs.peaks (2.02, 9.16, 125.16 ppm; 3.72 A increased from 3.30 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLU 49 + H VAL 50 OK 100 100 100 100 2.7-3.7 3966=85, 1.8/215=80...(17) * HB3 GLU 49 + H VAL 50 OK 100 100 100 100 3.9-4.1 3.0/211=73, 1.8/212=66...(13) HB2 GLN 55 - H VAL 50 far 0 85 0 - 7.8-8.1 HB2 LEU 23 - H VAL 50 far 0 100 0 - 9.0-9.5 HG3 GLN 55 - H VAL 50 far 0 83 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 214 from nnoeabs.peaks (2.02, 9.16, 125.16 ppm; 3.72 A increased from 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 49 + H VAL 50 OK 100 100 100 100 2.7-3.7 3966=85, 1.8/215=80...(17) HB3 GLU 49 + H VAL 50 OK 100 100 100 100 3.9-4.1 3.0/211=73, 1.8/212=66...(13) HB2 GLN 55 - H VAL 50 far 0 81 0 - 7.8-8.1 HE3 LYS 68 - H VAL 50 far 0 60 0 - 8.3-10.1 HB2 LEU 23 - H VAL 50 far 0 100 0 - 9.0-9.5 HG3 GLN 55 - H VAL 50 far 0 78 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 215 from nnoeabs.peaks (1.93, 9.16, 125.16 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + H VAL 50 OK 100 100 100 100 1.9-2.2 3967=62, 1.8/3966=59...(15) QE MET 48 - H VAL 50 far 0 100 0 - 6.9-7.2 HB2 GLU 33 - H VAL 50 far 0 90 0 - 7.9-8.2 HB VAL 47 - H VAL 50 far 0 100 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 216 from nnoeabs.peaks (9.16, 8.06, 129.13 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + H GLU 51 OK 100 100 100 100 4.2-4.3 3.0/217=91, 4.7=84...(10) H ASP 53 - H GLU 51 far 0 99 0 - 6.3-6.4 HE ARG 27 - H GLU 51 far 0 65 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 217 from nnoeabs.peaks (4.75, 8.06, 129.13 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.91: * HA VAL 50 + H GLU 51 OK 91 100 100 91 2.2-2.2 3.6=43, 3.2/220=36...(13) Violated in 0 structures by 0.00 A. Peak 218 from nnoeabs.peaks (1.32, 8.06, 129.13 ppm; 4.39 A increased from 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HB VAL 50 + H GLU 51 OK 100 100 100 100 4.2-4.2 2.1/220=98, 4.5=95...(14) HG3 LYS 31 + H GLU 51 OK 48 71 95 71 3.5-5.1 4.6/5087=42, 2483/217=16...(6) HG3 LYS 91 - H GLU 51 far 0 68 0 - 9.7-37.9 Violated in 0 structures by 0.00 A. Peak 219 from nnoeabs.peaks (0.70, 8.06, 129.13 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + H GLU 51 OK 100 100 100 100 3.8-3.9 2.1/220=92, 4.3=78...(15) QD2 LEU 76 - H GLU 51 far 0 85 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 220 from nnoeabs.peaks (0.26, 8.06, 129.13 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: * QG2 VAL 50 + H GLU 51 OK 99 100 100 99 2.3-2.5 3971=64, 3.2/217=45...(22) Violated in 0 structures by 0.00 A. Peak 221 from nnoeabs.peaks (8.06, 9.38, 126.81 ppm; 4.38 A increased from 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + H VAL 52 OK 100 100 100 100 4.1-4.2 983=100, 3.0/222=90...(14) Violated in 0 structures by 0.00 A. Peak 222 from nnoeabs.peaks (5.29, 9.38, 126.81 ppm; 2.74 A): 1 out of 1 assignment used, quality = 0.98: * HA GLU 51 + H VAL 52 OK 98 100 100 98 2.2-2.2 3972=74, 3.0/983=23...(18) Violated in 0 structures by 0.00 A. Peak 223 from nnoeabs.peaks (1.97, 9.38, 126.81 ppm; 4.54 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 51 + H VAL 52 OK 100 100 100 100 4.3-4.4 4.6=95, 3.0/222=93...(13) HB2 LYS 78 - H VAL 52 far 0 68 0 - 8.5-8.8 HB2 LEU 76 - H VAL 52 far 0 78 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 224 from nnoeabs.peaks (1.68, 9.38, 126.81 ppm; 4.69 A increased from 3.95 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLU 51 + H VAL 52 OK 100 100 100 100 4.5-4.5 4.6=100 HB2 LEU 30 - H VAL 52 far 5 99 5 - 5.1-7.2 HB3 ARG 27 - H VAL 52 far 0 92 0 - 6.4-7.1 HB3 LYS 31 - H VAL 52 far 0 89 0 - 6.9-8.5 HD3 LYS 31 - H VAL 52 far 0 97 0 - 7.8-10.1 HG2 LYS 78 - H VAL 52 far 0 87 0 - 8.4-9.2 HD2 LYS 31 - H VAL 52 far 0 96 0 - 9.0-10.5 HB3 LYS 91 - H VAL 52 far 0 100 0 - 9.3-33.7 HG3 ARG 28 - H VAL 52 far 0 81 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 225 from nnoeabs.peaks (1.81, 9.38, 126.81 ppm; 4.10 A increased from 3.45 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 51 + H VAL 52 OK 99 100 100 99 3.7-3.9 3.9/222=68, 3.0/223=53...(14) * HG2 GLU 51 + H VAL 52 OK 99 100 100 99 3.8-3.9 3.9/222=68, 3.0/223=53...(15) HB2 LYS 31 - H VAL 52 far 0 81 0 - 6.7-8.6 HD3 LYS 78 - H VAL 52 far 0 73 0 - 7.9-9.2 HG LEU 76 - H VAL 52 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 226 from nnoeabs.peaks (1.81, 9.38, 126.81 ppm; 4.10 A increased from 3.45 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 51 + H VAL 52 OK 99 100 100 99 3.7-3.9 3.9/222=68, 3.0/223=53...(14) HG2 GLU 51 + H VAL 52 OK 99 100 100 99 3.8-3.9 3.9/222=68, 3.0/223=53...(15) HB2 LYS 31 - H VAL 52 far 0 78 0 - 6.7-8.6 HD3 LYS 78 - H VAL 52 far 0 71 0 - 7.9-9.2 HG LEU 76 - H VAL 52 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 227 from nnoeabs.peaks (9.38, 9.15, 127.12 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + H ASP 53 OK 100 100 100 100 4.2-4.2 3.0/228=91, 4.6=77...(10) Violated in 0 structures by 0.00 A. Peak 228 from nnoeabs.peaks (4.27, 9.15, 127.12 ppm; 2.54 A): 1 out of 1 assignment used, quality = 0.88: * HA VAL 52 + H ASP 53 OK 88 100 100 88 2.2-2.2 3977=58, 3.2/230=28...(12) Violated in 0 structures by 0.00 A. Peak 229 from nnoeabs.peaks (2.16, 9.15, 127.12 ppm; 4.55 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 52 + H ASP 53 OK 100 100 100 100 4.3-4.4 4.4=100 HG2 GLN 55 - H ASP 53 far 0 100 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 230 from nnoeabs.peaks (0.94, 9.15, 127.12 ppm; 3.20 A increased from 3.01 A): 1 out of 2 assignments used, quality = 0.95: * QG1 VAL 52 + H ASP 53 OK 95 100 100 95 3.0-3.1 3.2/228=57, 3980=49...(10) QG2 VAL 52 - H ASP 53 far 0 100 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 231 from nnoeabs.peaks (0.94, 9.15, 127.12 ppm; 3.20 A increased from 3.01 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 52 + H ASP 53 OK 95 100 100 95 3.0-3.1 3.2/228=57, 3980=49...(10) ! QG2 VAL 52 - H ASP 53 far 0 100 0 - 4.1-4.3 QD2 LEU 23 - H ASP 53 far 0 68 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 232 from nnoeabs.peaks (9.15, 8.78, 103.19 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + H GLY 54 OK 100 100 100 100 2.5-2.6 985=100, 744/233=65...(12) HE ARG 27 - H GLY 54 far 0 85 0 - 5.6-6.8 H VAL 50 - H GLY 54 far 0 99 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 233 from nnoeabs.peaks (4.24, 8.78, 103.19 ppm; 3.19 A increased from 3.00 A): 1 out of 2 assignments used, quality = 0.99: * HA ASP 53 + H GLY 54 OK 99 100 100 99 3.1-3.3 3981=95, 744/985=54...(7) HA LEU 30 - H GLY 54 far 0 96 0 - 5.4-5.6 Violated in 2 structures by 0.00 A. Peak 234 from nnoeabs.peaks (2.90, 8.78, 103.19 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASP 53 + H GLY 54 OK 99 100 100 99 4.1-4.6 4.6=84, 3.0/233=82...(6) Violated in 1 structures by 0.01 A. Peak 235 from nnoeabs.peaks (2.78, 8.78, 103.19 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ASP 53 + H GLY 54 OK 100 100 100 100 3.7-4.0 4.6=100 HE3 LYS 56 + H GLY 54 OK 28 60 65 71 4.3-6.1 5177/986=18, 2711=16...(10) HB3 PHE 57 - H GLY 54 far 0 81 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 236 from nnoeabs.peaks (8.78, 8.02, 121.22 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 54 + H GLN 55 OK 100 100 100 100 2.3-2.4 986=100, 748/3.6=48...(18) H PHE 57 - H GLN 55 far 0 90 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 237 from nnoeabs.peaks (3.64, 8.02, 121.22 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 54 + H GLN 55 OK 100 100 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 238 from nnoeabs.peaks (4.07, 8.02, 121.22 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 54 + H GLN 55 OK 100 100 100 100 3.1-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 239 from nnoeabs.peaks (8.02, 8.20, 120.64 ppm; 4.62 A increased from 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + H LYS 56 OK 100 100 100 100 4.4-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 240 from nnoeabs.peaks (4.42, 8.20, 120.64 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.94: * HA GLN 55 + H LYS 56 OK 94 100 100 94 2.1-2.1 3986=76, 3.0/242=26...(10) Violated in 0 structures by 0.00 A. Peak 241 from nnoeabs.peaks (2.04, 8.20, 120.64 ppm; 3.88 A increased from 3.27 A): 3 out of 9 assignments used, quality = 1.00: * HB2 GLN 55 + H LYS 56 OK 100 100 100 100 4.2-4.4 3.0/240=81, 1.8/242=80...(6) HB2 MET 21 + H GLU 22 OK 32 32 100 97 3.6-3.8 1.8/243=71, 4.6=59...(8) QE MET 21 + H GLU 22 OK 31 35 100 90 3.5-4.3 1544/243=45, 1542/3.6=31...(8) HG3 GLN 55 - H LYS 56 far 5 100 5 - 4.4-5.1 HB2 LEU 23 - H GLU 22 far 0 32 0 - 4.9-5.1 HG2 GLU 49 - H LYS 56 far 0 81 0 - 6.0-6.3 HA ALA 75 - H LYS 56 far 0 92 0 - 7.7-7.9 HB3 GLU 49 - H LYS 56 far 0 85 0 - 8.2-8.4 HG3 GLU 33 - H LYS 56 far 0 76 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 242 from nnoeabs.peaks (1.75, 8.20, 120.64 ppm; 3.66 A increased from 3.25 A): 1 out of 7 assignments used, quality = 0.99: * HB3 GLN 55 + H LYS 56 OK 99 100 100 99 3.5-3.6 3988=76, 3.0/240=75...(6) HB3 LYS 17 - H GLU 22 poor 6 22 25 - 4.1-5.3 HB2 LYS 17 - H GLU 22 far 0 24 0 - 4.8-6.4 QB ALA 74 - H LYS 56 far 0 68 0 - 7.2-7.8 HB2 LEU 73 - H GLU 22 far 0 47 0 - 7.8-10.5 QE MET 11 - H GLU 22 far 0 35 0 - 8.2-10.5 HB2 ARG 27 - H GLU 22 far 0 26 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 243 from nnoeabs.peaks (2.17, 8.20, 120.64 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.37: HB3 MET 21 + H GLU 22 OK 37 38 100 97 2.3-2.5 4.6=65, 1.8/3842=46...(9) ! HG2 GLN 55 - H LYS 56 far 0 100 0 - 4.7-4.9 HB VAL 52 - H LYS 56 far 0 100 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 244 from nnoeabs.peaks (2.04, 8.20, 120.64 ppm; 3.88 A increased from 3.27 A): 4 out of 10 assignments used, quality = 1.00: HB2 GLN 55 + H LYS 56 OK 100 100 100 100 4.2-4.4 3.0/240=81, 1.8/242=80...(6) HB2 MET 21 + H GLU 22 OK 33 34 100 97 3.6-3.8 1.8/243=71, 4.6=59...(8) QE MET 21 + H GLU 22 OK 32 36 100 90 3.5-4.3 1544/243=46, 1542/3.6=32...(8) HG2 GLU 22 + H GLU 22 OK 22 22 100 99 4.1-4.5 5.0=47, 1552/3.0=41...(10) ! HG3 GLN 55 - H LYS 56 far 5 100 5 - 4.4-5.1 HB2 LEU 23 - H GLU 22 far 0 31 0 - 4.9-5.1 HG2 GLU 49 - H LYS 56 far 0 78 0 - 6.0-6.3 HA ALA 75 - H LYS 56 far 0 93 0 - 7.7-7.9 HB3 GLU 49 - H LYS 56 far 0 83 0 - 8.2-8.4 HG3 GLU 33 - H LYS 56 far 0 78 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 247 from nnoeabs.peaks (8.20, 8.80, 121.50 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 56 + H PHE 57 OK 100 100 100 100 4.4-4.5 988=100, 3.0/3991=88...(12) H GLU 22 - H ASN 18 poor 5 26 20 - 5.0-5.9 HE21 GLN 58 - H PHE 57 far 0 97 0 - 6.6-6.9 H LEU 79 - H PHE 57 far 0 98 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 248 from nnoeabs.peaks (4.66, 8.80, 121.50 ppm; 2.85 A): 2 out of 2 assignments used, quality = 1.00: HA PHE 57 + H PHE 57 OK 97 98 100 99 2.9-2.9 2.9=92, 3.0/771=37...(11) * HA LYS 56 + H PHE 57 OK 97 100 100 97 2.1-2.1 3991=67, 3.0/250=27...(18) Violated in 0 structures by 0.00 A. Peak 249 from nnoeabs.peaks (1.50, 8.80, 121.50 ppm; 4.60 A increased from 3.87 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LYS 56 + H PHE 57 OK 100 100 100 100 4.3-4.4 4.6=100 QB ALA 71 + H PHE 57 OK 85 85 100 100 4.3-4.5 5662/5248=57...(14) HD3 LYS 17 - H ASN 18 poor 10 52 20 - 3.3-6.1 HD2 LYS 17 - H ASN 18 far 5 52 10 - 4.0-6.8 QB ALA 72 - H PHE 57 far 0 99 0 - 6.7-6.9 QB ALA 72 - H ASN 18 far 0 52 0 - 7.6-8.0 HG LEU 79 - H PHE 57 far 0 68 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 250 from nnoeabs.peaks (1.38, 8.80, 121.50 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.99: * HB3 LYS 56 + H PHE 57 OK 99 100 100 99 3.4-3.5 3.0/3991=65, 4.6=54...(13) HB3 LEU 12 - H ASN 18 poor 18 55 55 59 1.9-6.5 3.1/6149=32, ~4258=22...(5) HG3 LYS 91 - H PHE 57 far 0 65 0 - 5.1-38.5 QB ALA 69 - H ASN 18 far 0 53 0 - 5.6-6.4 HD3 LYS 56 - H PHE 57 far 0 92 0 - 5.7-6.5 HG2 LYS 91 - H PHE 57 far 0 65 0 - 5.8-37.0 HG3 LYS 91 - H ASN 18 far 0 29 0 - 7.2-36.0 HG2 LYS 91 - H ASN 18 far 0 29 0 - 8.6-36.7 QB ALA 89 - H PHE 57 far 0 78 0 - 9.1-27.9 QB ALA 67 - H PHE 57 far 0 99 0 - 9.5-9.7 QB ALA 89 - H ASN 18 far 0 36 0 - 9.5-24.5 HG2 LYS 68 - H PHE 57 far 0 97 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 251 from nnoeabs.peaks (1.07, 8.80, 121.50 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 56 + H PHE 57 OK 100 100 100 100 4.2-4.4 3994=86, 2613/3991=75...(10) QG2 VAL 66 - H ASN 18 far 0 31 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 252 from nnoeabs.peaks (1.28, 8.80, 121.50 ppm; 5.55 A increased from 4.67 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 56 + H PHE 57 OK 100 100 100 100 5.2-5.4 1.8/251=97, 4.0/3991=90...(10) HG3 LYS 17 + H ASN 18 OK 51 51 100 100 3.6-5.7 4.9=100 HG3 LYS 31 - H PHE 57 far 0 83 0 - 7.3-9.0 HG3 LYS 65 - H ASN 18 far 0 44 0 - 9.1-13.4 HB3 LEU 23 - H ASN 18 far 0 39 0 - 9.1-9.7 HB3 LEU 23 - H PHE 57 far 0 83 0 - 9.5-9.8 HB2 LEU 79 - H PHE 57 far 0 63 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 253 from nnoeabs.peaks (1.53, 8.80, 121.50 ppm; 4.64 A increased from 4.13 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 71 + H PHE 57 OK 95 96 100 100 4.3-4.5 4991/5237=71...(14) * HD2 LYS 56 + H PHE 57 OK 60 100 60 100 4.8-5.5 2615/3991=67, 3.0/251=66...(11) HD3 LYS 17 - H ASN 18 poor 10 35 30 - 3.3-6.1 HD2 LYS 17 - H ASN 18 far 3 35 10 - 4.0-6.8 HG LEU 30 - H PHE 57 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 254 from nnoeabs.peaks (1.39, 8.80, 121.50 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.91: HB3 LYS 56 + H PHE 57 OK 91 92 100 100 3.4-3.5 3.0/3991=70, 4.6=62...(13) HB3 LEU 12 - H ASN 18 poor 16 43 60 62 1.9-6.5 3.1/6149=35, ~4258=24...(5) QB ALA 69 - H ASN 18 far 0 52 0 - 5.6-6.4 ! HD3 LYS 56 - H PHE 57 far 0 100 0 - 5.7-6.5 HG2 LYS 31 - H PHE 57 far 0 92 0 - 7.4-10.1 QB ALA 67 - H PHE 57 far 0 78 0 - 9.5-9.7 HG2 LYS 68 - H PHE 57 far 0 71 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 255 from nnoeabs.peaks (2.82, 8.80, 121.50 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.95: HB3 PHE 57 + H PHE 57 OK 95 96 100 100 2.6-2.7 3999=73, 2.5/773=66...(17) ! HE2 LYS 56 - H PHE 57 far 0 100 0 - 6.2-6.6 HE3 LYS 56 - H PHE 57 far 0 100 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 256 from nnoeabs.peaks (2.81, 8.80, 121.50 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 57 + H PHE 57 OK 98 99 100 100 2.6-2.7 3999=64, 2.5/773=61...(17) HE2 LYS 56 - H PHE 57 far 0 100 0 - 6.2-6.6 ! HE3 LYS 56 - H PHE 57 far 0 100 0 - 6.4-7.5 HB3 ASP 53 - H PHE 57 far 0 60 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 257 from nnoeabs.peaks (8.80, 8.64, 119.55 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 57 + H GLN 58 OK 100 100 100 100 4.3-4.3 4.6=100 H LEU 34 - H VAL 47 far 0 44 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 258 from nnoeabs.peaks (4.65, 8.64, 119.55 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 57 + H GLN 58 OK 100 100 100 100 2.1-2.1 4000=100, 3.0/259=31...(10) HA LYS 56 - H GLN 58 far 0 98 0 - 5.8-5.9 HA ASN 90 - H GLN 58 far 0 89 0 - 7.1-35.3 HA GLU 33 - H VAL 47 far 0 32 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 259 from nnoeabs.peaks (3.17, 8.64, 119.55 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 57 + H GLN 58 OK 100 100 100 100 3.3-3.4 3.0/4000=80, 4.7=66...(9) Violated in 0 structures by 0.00 A. Peak 260 from nnoeabs.peaks (2.80, 8.64, 119.55 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 57 + H GLN 58 OK 100 100 100 100 4.2-4.2 3.0/4000=89, 4.7=88...(9) HB2 ASN 90 - H GLN 58 far 0 63 0 - 7.5-35.2 HE2 LYS 56 - H GLN 58 far 0 96 0 - 9.6-9.8 HE3 LYS 56 - H GLN 58 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 262 from nnoeabs.peaks (7.16, 8.64, 119.55 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 57 + H GLN 58 OK 100 100 100 100 4.2-4.4 4.5=93, 2704/4000=80...(8) Violated in 3 structures by 0.00 A. Peak 263 from nnoeabs.peaks (8.64, 8.84, 107.36 ppm; 4.79 A increased from 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + H GLY 59 OK 100 100 100 100 4.5-4.6 4.7=100 H VAL 47 - H GLY 59 far 0 89 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 264 from nnoeabs.peaks (5.81, 8.84, 107.36 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.99: * HA GLN 58 + H GLY 59 OK 99 100 100 99 2.3-2.4 4005=76, 2.9/266=36...(15) Violated in 0 structures by 0.00 A. Peak 265 from nnoeabs.peaks (1.96, 8.84, 107.36 ppm; 4.02 A increased from 3.57 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 58 + H GLY 59 OK 100 100 100 100 3.8-4.0 1.8/266=91, 4006=87...(12) HE3 LYS 68 - H GLY 59 far 0 68 0 - 9.2-10.7 HG2 PRO 19 - H GLY 59 far 0 100 0 - 9.6-10.1 HB2 GLU 33 - H GLY 59 far 0 87 0 - 9.8-10.2 HB2 PRO 19 - H GLY 59 far 0 85 0 - 10.0-10.4 Violated in 1 structures by 0.00 A. Peak 266 from nnoeabs.peaks (1.89, 8.84, 107.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * HB3 GLN 58 + H GLY 59 OK 99 100 100 99 2.5-2.7 2.9/264=63, 4007=52...(13) HB ILE 35 - H GLY 59 far 0 87 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 267 from nnoeabs.peaks (2.39, 8.84, 107.36 ppm; 4.64 A increased from 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + H GLY 59 OK 100 100 100 100 4.3-4.7 4008=100, 1.8/268=88...(10) Violated in 2 structures by 0.00 A. Peak 268 from nnoeabs.peaks (2.27, 8.84, 107.36 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + H GLY 59 OK 100 100 100 100 3.2-3.5 4009=84, 2.9/266=77...(10) Violated in 0 structures by 0.00 A. Peak 271 from nnoeabs.peaks (8.84, 8.31, 123.52 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + H ALA 60 OK 100 100 100 100 4.1-4.2 991=89, 3.0/273=88...(12) Violated in 0 structures by 0.00 A. Peak 272 from nnoeabs.peaks (4.06, 8.31, 123.52 ppm; 3.36 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 59 + H ALA 60 OK 100 100 100 100 3.1-3.2 4010=95, 1.8/273=84...(14) HA3 GLY 61 - H ALA 60 far 0 90 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 273 from nnoeabs.peaks (4.45, 8.31, 123.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 0.97: * HA3 GLY 59 + H ALA 60 OK 97 100 100 97 2.1-2.2 4011=65, 1.8/272=52...(11) Violated in 0 structures by 0.00 A. Peak 274 from nnoeabs.peaks (8.31, 8.53, 103.24 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 60 + H GLY 61 OK 100 100 100 100 4.5-4.5 4.6=100 H TYR 70 - H GLY 61 far 0 71 0 - 6.3-6.7 H LYS 64 - H GLY 61 far 0 85 0 - 6.9-7.2 H GLU 37 - H GLY 61 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 275 from nnoeabs.peaks (6.08, 8.53, 103.24 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 60 + H GLY 61 OK 99 100 100 99 2.2-2.3 4012=89, 2.1/4013=56...(13) Violated in 0 structures by 0.00 A. Peak 276 from nnoeabs.peaks (1.31, 8.53, 103.24 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 60 + H GLY 61 OK 100 100 100 100 2.7-3.0 4013=100, 2.1/275=73...(12) HG3 ARG 45 - H GLY 61 far 0 99 0 - 4.5-7.3 HB3 LYS 68 - H GLY 61 far 0 89 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 278 from nnoeabs.peaks (4.49, 8.89, 114.56 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 61 + H SER 62 OK 100 100 100 100 2.1-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 279 from nnoeabs.peaks (4.08, 8.89, 114.56 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + H SER 62 OK 100 100 100 100 2.2-3.2 3.6=100 HA2 GLY 59 - H SER 62 far 0 90 0 - 8.6-8.8 HA LYS 91 - H SER 62 far 0 65 0 - 9.9-41.2 Violated in 0 structures by 0.00 A. Peak 280 from nnoeabs.peaks (8.89, 7.52, 112.61 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: * H SER 62 + H ASN 63 OK 98 100 100 98 1.9-2.1 4.6=64, 3.9/282=52...(7) Violated in 0 structures by 0.00 A. Peak 281 from nnoeabs.peaks (4.71, 7.52, 112.61 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 62 + H ASN 63 OK 100 100 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 282 from nnoeabs.peaks (4.12, 7.52, 112.61 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.79: * HB2 SER 62 + H ASN 63 OK 79 100 100 79 3.1-3.8 4.3=64, 3.9/280=42 Violated in 2 structures by 0.00 A. Peak 283 from nnoeabs.peaks (3.99, 7.52, 112.61 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 62 + H ASN 63 OK 100 100 100 100 3.7-4.5 4.3=100 Violated in 0 structures by 0.00 A. Peak 285 from nnoeabs.peaks (4.62, 8.29, 119.85 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 63 + H LYS 64 OK 100 100 100 100 2.5-2.6 3.6=100 HA THR 38 - H LYS 64 far 0 97 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 286 from nnoeabs.peaks (2.91, 8.29, 119.85 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: * HB2 ASN 63 + H LYS 64 OK 98 100 100 98 2.1-3.3 4.4=85, 1.8/4021=45...(9) HE3 LYS 65 - H LYS 64 far 0 60 0 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 287 from nnoeabs.peaks (2.86, 8.29, 119.85 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 63 + H LYS 64 OK 100 100 100 100 2.0-3.5 4.4=100 HE2 LYS 65 - H LYS 64 far 4 85 5 - 5.0-8.0 HE3 LYS 65 - H LYS 64 far 4 76 5 - 5.1-8.2 HB3 TYR 32 - H LYS 64 far 0 99 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 290 from nnoeabs.peaks (8.29, 7.85, 119.36 ppm; 3.05 A): 2 out of 2 assignments used, quality = 0.95: * H LYS 64 + H LYS 65 OK 89 100 100 89 2.7-2.9 996=34, 4.0/292=30...(11) H VAL 66 + H LYS 65 OK 56 60 100 93 2.9-3.0 300=53, 302/813=30...(18) Violated in 0 structures by 0.00 A. Peak 291 from nnoeabs.peaks (3.28, 7.85, 119.36 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + H LYS 65 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 292 from nnoeabs.peaks (1.36, 7.85, 119.36 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.85: * HB2 LYS 64 + H LYS 65 OK 85 100 100 85 2.8-3.2 1.8/4024=44, 4.6=43...(6) QB ALA 67 - H LYS 65 far 0 98 0 - 4.7-4.9 HG2 LYS 68 - H LYS 65 far 0 99 0 - 5.4-7.5 QB ALA 69 - H LYS 65 far 0 76 0 - 6.1-6.3 HG2 LYS 44 - H LYS 65 far 0 99 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 293 from nnoeabs.peaks (1.44, 7.85, 119.36 ppm; 3.17 A): 2 out of 5 assignments used, quality = 0.99: HG2 LYS 65 + H LYS 65 OK 94 100 95 99 1.9-4.6 3.0/813=56, 2937=53...(18) * HB3 LYS 64 + H LYS 65 OK 87 100 100 87 2.7-3.2 1.8/292=60, 4024=34...(6) HD2 LYS 64 - H LYS 65 far 0 92 0 - 5.0-6.4 HB3 LEU 34 - H LYS 65 far 0 85 0 - 8.8-10.5 HD2 LYS 44 - H LYS 65 far 0 83 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 294 from nnoeabs.peaks (0.58, 7.85, 119.36 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + H LYS 65 OK 100 100 100 100 4.7-5.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 295 from nnoeabs.peaks (0.70, 7.85, 119.36 ppm; 6.08 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 64 + H LYS 65 OK 100 100 100 100 4.8-5.1 4.9=100 QG2 VAL 20 + H LYS 65 OK 67 73 100 91 6.4-6.5 ~5456=65, 5455/2.9=44...(5) Violated in 0 structures by 0.00 A. Peak 296 from nnoeabs.peaks (1.46, 7.85, 119.36 ppm; 3.21 A): 2 out of 3 assignments used, quality = 0.98: HG2 LYS 65 + H LYS 65 OK 92 97 95 99 1.9-4.6 3.0/813=57, 1.8/816=54...(18) HB3 LYS 64 + H LYS 65 OK 80 92 100 87 2.7-3.2 1.8/292=62, 4.6=33...(6) ! HD2 LYS 64 - H LYS 65 far 0 100 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 300 from nnoeabs.peaks (7.85, 8.26, 120.89 ppm; 3.18 A increased from 2.99 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 65 + H VAL 66 OK 99 100 100 99 2.9-3.0 997=66, 813/302=54...(19) H LEU 12 - H VAL 66 far 0 97 0 - 8.9-12.1 H LEU 12 - H ASP 88 far 0 63 0 - 8.9-28.2 Violated in 0 structures by 0.00 A. Peak 301 from nnoeabs.peaks (3.74, 8.26, 120.89 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + H VAL 66 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 302 from nnoeabs.peaks (1.79, 8.26, 120.89 ppm; 3.06 A): 1 out of 8 assignments used, quality = 0.97: * HB2 LYS 65 + H VAL 66 OK 97 100 100 97 2.0-3.1 1.8/303=58, 4032=54...(12) QE MET 11 - H VAL 66 far 0 85 0 - 4.4-6.4 HB2 LYS 91 - H ASP 88 far 0 67 0 - 4.9-13.2 HB2 LYS 44 - H VAL 66 far 0 65 0 - 8.0-9.7 HB2 MET 48 - H VAL 66 far 0 99 0 - 8.7-8.9 QB ALA 74 - H ASP 88 far 0 61 0 - 9.1-21.1 QE MET 11 - H ASP 88 far 0 52 0 - 9.2-23.7 HB2 GLU 37 - H VAL 66 far 0 63 0 - 9.5-12.4 Violated in 1 structures by 0.00 A. Peak 303 from nnoeabs.peaks (1.74, 8.26, 120.89 ppm; 3.42 A increased from 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LYS 65 + H VAL 66 OK 100 100 100 100 2.2-3.4 1.8/302=81, 4033=75...(13) HB3 MET 48 - H VAL 66 far 0 90 0 - 7.8-8.0 HB2 LEU 73 - H ASP 88 far 0 53 0 - 8.3-25.0 HB2 LYS 17 - H ASP 88 far 0 59 0 - 8.5-30.3 HB3 LYS 17 - H ASP 88 far 0 58 0 - 8.8-30.8 Violated in 1 structures by 0.00 A. Peak 304 from nnoeabs.peaks (1.45, 8.26, 120.89 ppm; 4.43 A increased from 4.17 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 65 + H VAL 66 OK 100 100 100 100 3.8-4.3 3.0/302=87, 3.0/303=81...(11) HB3 LYS 64 - H VAL 66 far 0 100 0 - 5.4-5.7 HG2 ARG 27 - H ASP 88 far 0 36 0 - 7.5-27.6 HD2 LYS 64 - H VAL 66 far 0 97 0 - 7.8-8.9 HG LEU 12 - H VAL 66 far 0 87 0 - 8.0-12.7 HD2 LYS 44 - H VAL 66 far 0 71 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 305 from nnoeabs.peaks (1.26, 8.26, 120.89 ppm; 4.54 A increased from 4.27 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 65 + H VAL 66 OK 100 100 100 100 4.0-4.6 3.0/302=89, 3.0/303=83...(12) HB3 LYS 68 - H VAL 66 far 0 60 0 - 6.0-6.6 HG3 LYS 17 - H ASP 88 far 0 66 0 - 8.2-32.2 HB2 LEU 79 - H ASP 88 far 0 61 0 - 8.9-21.9 HG2 LYS 17 - H ASP 88 far 0 41 0 - 9.6-33.2 Violated in 2 structures by 0.01 A. Peak 306 from nnoeabs.peaks (1.58, 8.26, 120.89 ppm; 4.55 A increased from 4.28 A): 3 out of 9 assignments used, quality = 0.94: HB2 LYS 68 + H VAL 66 OK 66 71 100 93 5.0-5.1 4.0/1049=55, 5513/998=52...(5) HD3 LYS 65 + H VAL 66 OK 65 100 65 100 3.3-6.1 3.5/302=81, 3.5/303=76...(11) HB2 LEU 87 + H ASP 88 OK 48 48 100 100 3.9-4.6 4.2=100 ! HD2 LYS 65 - H VAL 66 far 10 100 10 - 3.7-6.0 HG LEU 85 - H ASP 88 far 2 38 5 - 4.5-10.3 HB3 LEU 85 - H ASP 88 far 0 60 0 - 5.3-9.1 HD2 LYS 14 - H ASP 88 far 0 67 0 - 8.0-24.2 HD3 LYS 14 - H ASP 88 far 0 67 0 - 8.8-22.6 HB2 LEU 12 - H VAL 66 far 0 81 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 307 from nnoeabs.peaks (1.58, 8.26, 120.89 ppm; 4.55 A increased from 4.28 A): 3 out of 10 assignments used, quality = 0.96: HB2 LYS 68 + H VAL 66 OK 73 78 100 94 5.0-5.1 4.0/1049=55, 5513/998=52...(5) * HD3 LYS 65 + H VAL 66 OK 65 100 65 100 3.3-6.1 3.5/302=81, 3.5/303=76...(11) HB2 LEU 87 + H ASP 88 OK 53 53 100 100 3.9-4.6 4.2=100 HG LEU 87 - H ASP 88 poor 17 34 50 - 3.8-5.9 HD2 LYS 65 - H VAL 66 far 10 100 10 - 3.7-6.0 HG LEU 85 - H ASP 88 far 2 43 5 - 4.5-10.3 HB3 LEU 85 - H ASP 88 far 0 64 0 - 5.3-9.1 HD2 LYS 14 - H ASP 88 far 0 68 0 - 8.0-24.2 HD3 LYS 14 - H ASP 88 far 0 68 0 - 8.8-22.6 HB2 LEU 12 - H VAL 66 far 0 87 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 308 from nnoeabs.peaks (2.88, 8.26, 120.89 ppm; 4.95 A increased from 4.66 A): 1 out of 10 assignments used, quality = 0.84: HB3 ASN 63 + H VAL 66 OK 84 85 100 99 3.5-4.9 6093/824=72, 3.5/5476=59...(12) ! HE2 LYS 65 - H VAL 66 far 10 100 10 - 5.4-6.9 HE3 LYS 65 - H VAL 66 far 5 100 5 - 4.9-6.8 HE3 LYS 14 - H ASP 88 far 0 34 0 - 7.8-23.2 HB2 ASN 18 - H VAL 66 far 0 78 0 - 8.1-10.3 HB2 ASP 53 - H ASP 88 far 0 56 0 - 8.2-27.1 HB3 ASN 18 - H VAL 66 far 0 81 0 - 9.2-10.5 HE3 LYS 17 - H ASP 88 far 0 41 0 - 9.5-34.5 HB3 PHE 80 - H ASP 88 far 0 34 0 - 9.7-21.6 HB3 TYR 32 - H VAL 66 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 309 from nnoeabs.peaks (2.88, 8.26, 120.89 ppm; 4.95 A increased from 4.66 A): 2 out of 12 assignments used, quality = 0.89: HB3 ASN 63 + H VAL 66 OK 75 76 100 99 3.5-4.9 6093/824=68, 3.5/5476=59...(12) HB2 ASN 63 + H VAL 66 OK 58 60 100 96 4.0-5.0 3.5/5476=59, 5411/300=40...(9) HE2 LYS 65 - H VAL 66 far 10 100 10 - 5.4-6.9 ! HE3 LYS 65 - H VAL 66 far 5 100 5 - 4.9-6.8 HE3 LYS 14 - H ASP 88 far 0 41 0 - 7.8-23.2 HB2 ASN 18 - H VAL 66 far 0 68 0 - 8.1-10.3 HB2 ASP 53 - H ASP 88 far 0 61 0 - 8.2-27.1 HE2 LYS 14 - H ASP 88 far 0 36 0 - 8.2-23.5 HB3 ASN 18 - H VAL 66 far 0 71 0 - 9.2-10.5 HE3 LYS 17 - H ASP 88 far 0 34 0 - 9.5-34.5 HB3 PHE 80 - H ASP 88 far 0 41 0 - 9.7-21.6 HB3 TYR 32 - H VAL 66 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 310 from nnoeabs.peaks (8.26, 7.41, 121.32 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 66 + H ALA 67 OK 100 100 100 100 2.9-3.1 998=100, 823/4041=50...(12) H LYS 64 - H ALA 67 far 0 60 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 311 from nnoeabs.peaks (3.61, 7.41, 121.32 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + H ALA 67 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 312 from nnoeabs.peaks (1.84, 7.41, 121.32 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 66 + H ALA 67 OK 100 100 100 100 2.1-2.3 4041=100, 823/998=63...(17) HB2 LYS 44 - H ALA 67 far 0 63 0 - 7.8-9.5 HB2 GLU 37 - H ALA 67 far 0 65 0 - 8.2-10.8 HB3 GLU 37 - H ALA 67 far 0 85 0 - 8.3-9.7 HG3 PRO 19 - H ALA 67 far 0 71 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 313 from nnoeabs.peaks (1.04, 7.41, 121.32 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 66 + H ALA 67 OK 100 100 100 100 3.5-3.7 4042=100, 2.1/4041=85...(16) QD2 LEU 34 - H ALA 67 far 0 85 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 314 from nnoeabs.peaks (1.12, 7.41, 121.32 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + H ALA 67 OK 100 100 100 100 3.1-3.4 4043=100, 2.1/4041=81...(18) HG12 ILE 35 - H ALA 67 far 0 68 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 315 from nnoeabs.peaks (7.41, 7.98, 115.46 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.98: * H ALA 67 + H LYS 68 OK 98 100 100 98 2.9-2.9 999=72, 828/4045=44...(12) Violated in 0 structures by 0.00 A. Peak 316 from nnoeabs.peaks (3.80, 7.98, 115.46 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + H LYS 68 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 19 - H LYS 68 far 0 98 0 - 8.0-9.7 Violated in 0 structures by 0.00 A. Peak 317 from nnoeabs.peaks (1.37, 7.98, 115.46 ppm; 2.77 A): 2 out of 6 assignments used, quality = 0.96: * QB ALA 67 + H LYS 68 OK 90 100 100 90 2.5-2.6 4045=48, 828/315=39...(10) HG2 LYS 68 + H LYS 68 OK 63 100 65 98 2.9-4.5 2.9/831=41, 2.9/832=33...(22) QB ALA 69 - H LYS 68 far 0 93 0 - 4.2-4.2 HB2 LYS 64 - H LYS 68 far 0 98 0 - 5.9-6.2 QB ALA 89 - H LYS 68 far 0 92 0 - 9.4-27.7 HG2 LYS 44 - H LYS 68 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 318 from nnoeabs.peaks (7.98, 7.52, 119.82 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + H ALA 69 OK 100 100 100 100 2.6-2.6 1000=100, 831/320=46...(16) Violated in 0 structures by 0.00 A. Peak 319 from nnoeabs.peaks (3.54, 7.52, 119.82 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + H ALA 69 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 320 from nnoeabs.peaks (1.60, 7.52, 119.82 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.99: * HB2 LYS 68 + H ALA 69 OK 99 100 100 99 2.9-3.3 4047=69, 1.8/321=68...(11) HD3 LYS 65 - H ALA 69 far 0 78 0 - 6.1-8.5 HG LEU 73 - H ALA 69 far 0 90 0 - 6.2-7.5 HD2 LYS 65 - H ALA 69 far 0 71 0 - 6.7-8.7 HB2 LEU 12 - H ALA 69 far 0 100 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 321 from nnoeabs.peaks (1.29, 7.52, 119.82 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LYS 68 + H ALA 69 OK 99 100 100 99 3.0-3.4 1.8/320=75, 4048=63...(11) HG3 LYS 65 - H ALA 69 far 0 60 0 - 5.6-7.5 QB ALA 60 - H ALA 69 far 0 89 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 322 from nnoeabs.peaks (1.37, 7.52, 119.82 ppm; 2.62 A): 1 out of 6 assignments used, quality = 0.80: QB ALA 69 + H ALA 69 OK 80 89 100 90 2.0-2.1 2.9=72, 3.6/328=27...(8) QB ALA 67 - H ALA 69 far 0 100 0 - 4.4-4.5 ! HG2 LYS 68 - H ALA 69 far 0 100 0 - 4.8-5.0 HB2 LYS 64 - H ALA 69 far 0 99 0 - 8.0-8.3 QB ALA 89 - H ALA 69 far 0 96 0 - 8.4-25.8 HB3 LEU 12 - H ALA 69 far 0 99 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 323 from nnoeabs.peaks (0.80, 7.52, 119.82 ppm; 5.36 A increased from 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 68 + H ALA 69 OK 100 100 100 100 5.0-5.1 4050=100, 2.9/320=97...(11) QD1 LEU 73 + H ALA 69 OK 55 65 100 84 5.4-6.0 6107/841=61...(5) QG1 VAL 47 - H ALA 69 far 0 85 0 - 7.9-8.6 QD1 LEU 23 - H ALA 69 far 0 92 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 328 from nnoeabs.peaks (7.52, 8.33, 115.27 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: * H ALA 69 + H TYR 70 OK 99 100 100 99 2.6-2.6 1001=88, 841/330=59...(15) H ASN 63 - H TYR 70 far 0 100 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 329 from nnoeabs.peaks (3.87, 8.33, 115.27 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 69 + H TYR 70 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 330 from nnoeabs.peaks (1.38, 8.33, 115.27 ppm; 2.94 A): 1 out of 6 assignments used, quality = 0.97: * QB ALA 69 + H TYR 70 OK 97 100 100 97 2.6-2.7 4056=60, 841/328=48...(14) QB ALA 67 - H TYR 70 far 0 93 0 - 4.7-4.7 QB ALA 89 - H TYR 70 far 0 60 0 - 6.2-25.8 HG2 LYS 68 - H TYR 70 far 0 89 0 - 6.5-6.8 HB3 LEU 12 - H TYR 70 far 0 98 0 - 8.2-11.6 HB2 LYS 64 - H TYR 70 far 0 76 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 331 from nnoeabs.peaks (8.33, 8.13, 126.46 ppm; 2.91 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + H ALA 71 OK 99 100 100 99 2.6-2.7 1002=82, 844/333=33...(14) H ALA 72 + H ALA 71 OK 93 95 100 99 2.4-2.7 337=84, 4063/850=42...(14) H ALA 60 - H ALA 71 far 0 71 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 332 from nnoeabs.peaks (4.40, 8.13, 126.46 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + H ALA 71 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 333 from nnoeabs.peaks (2.98, 8.13, 126.46 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 70 + H ALA 71 OK 100 100 100 100 2.7-3.2 1.8/334=72, 4058=67...(18) HE2 LYS 91 - H ALA 71 far 0 85 0 - 6.8-37.9 HE3 LYS 91 - H ALA 71 far 0 85 0 - 8.5-37.7 HD3 ARG 45 - H ALA 71 far 0 57 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 334 from nnoeabs.peaks (3.32, 8.13, 126.46 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + H ALA 71 OK 100 100 100 100 3.4-3.7 1.8/333=77, 4059=76...(15) Violated in 0 structures by 0.00 A. Peak 336 from nnoeabs.peaks (7.33, 8.13, 126.46 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + H ALA 71 OK 100 100 100 100 4.5-4.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 337 from nnoeabs.peaks (8.13, 8.35, 118.23 ppm; 3.02 A): 1 out of 2 assignments used, quality = 0.97: * H ALA 71 + H ALA 72 OK 97 100 100 97 2.4-2.7 1003=52, 850/4063=48...(15) H MET 11 - H ALA 72 far 0 68 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 338 from nnoeabs.peaks (3.97, 8.35, 118.23 ppm; 3.07 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 72 + H ALA 72 OK 100 100 100 100 2.9-2.9 2.9=100 * HA ALA 71 + H ALA 72 OK 98 100 100 98 3.5-3.5 3.6=63, 2.1/4063=59...(10) HA PRO 19 - H ALA 72 far 0 81 0 - 6.6-6.9 HA LEU 76 - H ALA 72 far 0 68 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 339 from nnoeabs.peaks (1.52, 8.35, 118.23 ppm; 2.56 A): 2 out of 2 assignments used, quality = 0.97: * QB ALA 71 + H ALA 72 OK 93 100 100 93 2.6-2.8 4063=51, 850/337=36...(14) QB ALA 72 + H ALA 72 OK 61 65 100 93 2.1-2.2 2.9=66, 3.6/1004=26...(15) Violated in 0 structures by 0.00 A. Peak 340 from nnoeabs.peaks (8.35, 8.57, 117.62 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 72 + H LEU 73 OK 100 100 100 100 2.4-2.5 1004=100, 2.9/342=54...(17) H TYR 70 - H LEU 73 far 0 95 0 - 4.7-4.8 H ASN 90 - H LEU 73 far 0 60 0 - 8.4-26.8 Violated in 0 structures by 0.00 A. Peak 341 from nnoeabs.peaks (3.96, 8.57, 117.62 ppm; 3.70 A increased from 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 72 + H LEU 73 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 71 - H LEU 73 far 0 100 0 - 4.4-4.5 HA PRO 19 - H LEU 73 far 0 68 0 - 5.2-5.8 HA LEU 76 - H LEU 73 far 0 81 0 - 7.2-7.5 HA LEU 23 - H LEU 73 far 0 57 0 - 7.7-8.0 HA3 GLY 16 - H LEU 73 far 0 97 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 342 from nnoeabs.peaks (1.49, 8.57, 117.62 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.99: * QB ALA 72 + H LEU 73 OK 99 100 100 99 2.7-2.8 4065=80, 2.9/1004=52...(12) QB ALA 71 - H LEU 73 far 0 65 0 - 4.5-4.6 HB2 LEU 85 - H LEU 73 far 0 83 0 - 8.8-23.6 HG LEU 79 - H LEU 73 far 0 87 0 - 9.4-9.5 HB3 LYS 26 - H LEU 73 far 0 71 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 343 from nnoeabs.peaks (8.57, 7.80, 121.01 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H ALA 74 OK 100 100 100 100 2.5-2.9 1005=90, 857/346=44...(14) Violated in 0 structures by 0.00 A. Peak 344 from nnoeabs.peaks (3.91, 7.80, 121.01 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 73 + H ALA 74 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 76 - H ALA 74 far 0 63 0 - 6.8-7.0 HA LEU 23 - H ALA 74 far 0 85 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 345 from nnoeabs.peaks (1.75, 7.80, 121.01 ppm; 2.63 A): 1 out of 5 assignments used, quality = 0.73: QB ALA 74 + H ALA 74 OK 73 78 100 93 2.1-2.2 2.9=72, 3.4/350=30...(13) ! HB2 LEU 73 - H ALA 74 far 10 100 10 - 3.2-4.2 QE MET 11 - H ALA 74 far 0 92 0 - 6.5-8.5 HB3 MET 48 - H ALA 74 far 0 100 0 - 8.6-9.1 HB3 GLN 55 - H ALA 74 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 346 from nnoeabs.peaks (1.67, 7.80, 121.01 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 73 + H ALA 74 OK 99 100 100 99 2.4-3.5 4068=64, 1.8/4067=60...(10) HB3 LYS 91 - H ALA 74 far 0 90 0 - 7.2-33.7 HB2 LYS 14 - H ALA 74 far 0 71 0 - 9.3-14.2 Violated in 2 structures by 0.00 A. Peak 347 from nnoeabs.peaks (1.62, 7.80, 121.01 ppm; 4.70 A increased from 3.76 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 73 + H ALA 74 OK 100 100 100 100 4.2-4.5 4069=100, 3185/346=90...(10) HD3 LYS 91 - H ALA 74 far 0 87 0 - 5.5-34.4 HD2 LYS 91 - H ALA 74 far 0 85 0 - 6.9-32.9 HG LEU 85 - H ALA 74 far 0 93 0 - 7.4-22.0 HG LEU 23 - H ALA 74 far 0 99 0 - 8.2-8.9 HB2 LEU 87 - H ALA 74 far 0 83 0 - 8.6-23.5 HG LEU 87 - H ALA 74 far 0 98 0 - 8.6-23.2 HB3 LEU 85 - H ALA 74 far 0 63 0 - 8.9-20.1 HB2 LYS 14 - H ALA 74 far 0 63 0 - 9.3-14.2 HB2 LYS 68 - H ALA 74 far 0 90 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 348 from nnoeabs.peaks (0.78, 7.80, 121.01 ppm; 4.56 A increased from 4.30 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + H ALA 74 OK 100 100 100 100 1.7-4.4 4070=98, 3.1/346=80...(11) QD1 LEU 23 - H ALA 74 far 0 96 0 - 5.5-6.1 QD2 LEU 79 - H ALA 74 far 0 98 0 - 7.9-8.2 QD1 LEU 30 - H ALA 74 far 0 99 0 - 8.1-8.8 HG3 LYS 68 - H ALA 74 far 0 65 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 349 from nnoeabs.peaks (0.84, 7.80, 121.01 ppm; 4.51 A increased from 4.01 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 73 + H ALA 74 OK 100 100 100 100 3.2-4.7 4.6=92, 3167/3.6=80...(11) QB ALA 75 + H ALA 74 OK 60 60 100 100 4.2-4.4 2.9/350=90, 4.5/345=69...(13) QD2 LEU 87 - H ALA 74 far 0 100 0 - 6.5-20.5 QD2 LEU 85 - H ALA 74 far 0 100 0 - 7.1-19.3 QD2 LEU 30 - H ALA 74 far 0 60 0 - 8.1-9.7 QG1 VAL 47 - H ALA 74 far 0 87 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 350 from nnoeabs.peaks (7.80, 7.36, 121.32 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + H ALA 75 OK 100 100 100 100 2.5-2.8 1006=92, 863/352=54...(19) Violated in 0 structures by 0.00 A. Peak 351 from nnoeabs.peaks (4.15, 7.36, 121.32 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 74 + H ALA 75 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 352 from nnoeabs.peaks (1.77, 7.36, 121.32 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 74 + H ALA 75 OK 100 100 100 100 2.8-2.9 4073=72, 863/350=50...(23) HB2 LEU 73 - H ALA 75 far 0 78 0 - 5.1-5.8 HB3 GLN 55 - H ALA 75 far 0 68 0 - 7.3-7.8 HD3 LYS 78 - H ALA 75 far 0 99 0 - 7.5-8.5 HB2 LYS 91 - H ALA 75 far 0 89 0 - 7.9-32.5 HB2 ARG 27 - H ALA 75 far 0 100 0 - 8.4-9.0 QE MET 11 - H ALA 75 far 0 99 0 - 8.4-10.4 HB3 MET 48 - H ALA 75 far 0 73 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 353 from nnoeabs.peaks (7.36, 8.54, 118.14 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 75 + H LEU 76 OK 100 100 100 100 2.3-2.4 1007=100, 866/4075=55...(14) H GLU 25 - H LEU 76 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 354 from nnoeabs.peaks (2.05, 8.54, 118.14 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 75 + H LEU 76 OK 100 100 100 100 3.5-3.5 3.6=100 HB3 GLU 77 - H LEU 76 far 0 92 0 - 5.3-6.0 HG2 GLU 22 - H LEU 76 far 0 92 0 - 6.9-7.9 HB2 GLN 55 - H LEU 76 far 0 92 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 355 from nnoeabs.peaks (0.87, 8.54, 118.14 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: * QB ALA 75 + H LEU 76 OK 98 100 100 98 2.8-2.9 4075=72, 866/1007=54...(14) QD1 LEU 76 + H LEU 76 OK 94 96 100 98 3.4-3.7 2.1/871=58, 3243=47...(12) QD2 LEU 73 - H LEU 76 far 0 60 0 - 4.1-4.8 QD1 LEU 85 - H LEU 76 far 0 81 0 - 6.3-14.7 QD2 LEU 30 - H LEU 76 far 0 100 0 - 6.4-7.6 QD1 LEU 87 - H LEU 76 far 0 73 0 - 8.4-17.5 QD2 LEU 87 - H LEU 76 far 0 71 0 - 8.5-17.2 HB3 LEU 30 - H LEU 76 far 0 60 0 - 8.9-10.3 HD2 LYS 26 - H LEU 76 far 0 85 0 - 9.2-9.9 HD3 LYS 26 - H LEU 76 far 0 60 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 356 from nnoeabs.peaks (8.54, 8.26, 115.68 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + H GLU 77 OK 100 100 100 100 2.4-2.6 1008=92, 869/4077=40...(17) H ASP 82 - H GLU 77 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 357 from nnoeabs.peaks (3.94, 8.26, 115.68 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 76 + H GLU 77 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 73 + H GLU 77 OK 58 63 100 93 3.4-4.3 4226=46, 4221/356=38...(8) HA ALA 72 - H GLU 77 far 0 81 0 - 6.7-7.1 HA LEU 23 - H GLU 77 far 0 98 0 - 7.6-7.9 HA ALA 71 - H GLU 77 far 0 68 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 358 from nnoeabs.peaks (1.95, 8.26, 115.68 ppm; 3.06 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 76 + H GLU 77 OK 97 100 100 97 2.5-2.7 1.8/359=47, 4077=42...(13) HB2 GLU 77 + H GLU 77 OK 91 95 100 96 2.7-3.6 3263=59, 1.8/3269=51...(7) HB3 PRO 81 - H GLU 77 far 0 73 0 - 6.5-7.8 HD2 LYS 78 - H GLU 77 far 0 71 0 - 7.0-7.3 HG3 PRO 81 - H GLU 77 far 0 68 0 - 8.0-8.1 HG2 PRO 19 - H GLU 77 far 0 93 0 - 8.4-8.9 HB3 GLU 22 - H GLU 77 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 359 from nnoeabs.peaks (1.46, 8.26, 115.68 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + H GLU 77 OK 100 100 100 100 3.2-3.5 1.8/4077=68, 4078=66...(10) HG LEU 79 - H GLU 77 far 0 95 0 - 5.8-6.1 HG3 LYS 78 - H GLU 77 far 0 99 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 360 from nnoeabs.peaks (1.81, 8.26, 115.68 ppm; 4.77 A increased from 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 76 + H GLU 77 OK 100 100 100 100 4.5-4.7 871/356=83, 2.1/4080=82...(11) HD3 LYS 78 - H GLU 77 far 0 73 0 - 7.7-8.0 HB2 LYS 91 - H GLU 77 far 0 92 0 - 8.5-29.6 Violated in 0 structures by 0.00 A. Peak 361 from nnoeabs.peaks (0.88, 8.26, 115.68 ppm; 4.44 A increased from 3.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 76 + H GLU 77 OK 100 100 100 100 4.3-4.4 4080=100, 3.1/359=72...(11) QB ALA 75 + H GLU 77 OK 95 96 100 100 4.7-4.8 3.6/356=70, 2.9/1087=63...(10) QD1 LEU 85 - H GLU 77 far 5 98 5 - 4.9-13.1 QD1 LEU 87 - H GLU 77 far 0 96 0 - 7.1-17.6 QD2 LEU 30 - H GLU 77 far 0 96 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 362 from nnoeabs.peaks (0.71, 8.26, 115.68 ppm; 4.77 A increased from 4.49 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + H GLU 77 OK 100 100 100 100 4.6-4.8 4081=91, 3221/3.6=85...(7) QD1 LEU 79 - H GLU 77 far 0 81 0 - 6.7-7.0 QG1 VAL 50 - H GLU 77 far 0 85 0 - 7.1-7.2 QG2 VAL 20 - H GLU 77 far 0 93 0 - 9.3-9.6 Violated in 2 structures by 0.00 A. Peak 363 from nnoeabs.peaks (8.26, 7.20, 115.52 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 77 + H LYS 78 OK 100 100 100 100 2.5-2.6 1009=100, 3263/365=40...(14) H ALA 86 - H LYS 78 far 0 95 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 364 from nnoeabs.peaks (3.87, 7.20, 115.52 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 77 + H LYS 78 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 365 from nnoeabs.peaks (1.96, 7.20, 115.52 ppm; 3.59 A increased from 3.19 A): 1 out of 5 assignments used, quality = 0.97: * HB2 GLU 77 + H LYS 78 OK 97 100 100 97 2.8-3.6 4083=73, 3263/363=50...(7) HB2 LEU 76 - H LYS 78 far 0 95 0 - 4.7-4.9 HB3 PRO 81 - H LYS 78 far 0 97 0 - 5.3-7.0 HB3 PRO 19 - H LYS 78 far 0 71 0 - 8.6-9.1 HB2 PRO 19 - H LYS 78 far 0 81 0 - 8.6-9.0 Violated in 1 structures by 0.00 A. Peak 366 from nnoeabs.peaks (2.07, 7.20, 115.52 ppm; 3.78 A increased from 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 77 + H LYS 78 OK 99 100 100 99 4.0-4.2 4.1=80, 1.8/365=79...(6) HA ALA 75 + H LYS 78 OK 91 92 100 99 3.4-3.8 4237/882=52, 4239/883=51...(12) HG3 GLN 55 - H LYS 78 far 0 60 0 - 8.9-9.7 HG2 GLU 22 - H LYS 78 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 367 from nnoeabs.peaks (2.22, 7.20, 115.52 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 77 + H LYS 78 OK 100 100 100 100 2.1-4.1 4085=100, 3.0/365=85...(8) Violated in 0 structures by 0.00 A. Peak 368 from nnoeabs.peaks (2.46, 7.20, 115.52 ppm; 5.79 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 77 + H LYS 78 OK 100 100 100 100 2.0-5.0 4.9=100 Violated in 0 structures by 0.00 A. Peak 369 from nnoeabs.peaks (7.20, 8.19, 115.31 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.99: * H LYS 78 + H LEU 79 OK 99 100 100 99 2.8-2.9 1010=76, 883/372=38...(17) QE PHE 57 - H LEU 79 far 0 95 0 - 4.4-4.9 QD PHE 80 - H LEU 79 far 0 100 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 370 from nnoeabs.peaks (4.26, 8.19, 115.31 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 78 + H LEU 79 OK 100 100 100 100 3.6-3.6 3.6=100 HA VAL 52 - H LEU 79 far 0 92 0 - 8.6-9.0 HA LEU 85 - H LEU 79 far 0 100 0 - 9.6-14.4 HA ASP 53 - H LEU 79 far 0 85 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 371 from nnoeabs.peaks (1.99, 8.19, 115.31 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 78 + H LEU 79 OK 100 100 100 100 3.3-3.4 1.8/372=80, 4088=64...(16) HB3 PRO 81 - H LEU 79 far 0 73 0 - 5.9-7.5 HB2 LEU 23 - H LEU 79 far 0 78 0 - 9.7-9.9 HB2 PRO 19 - H LEU 79 far 0 93 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 372 from nnoeabs.peaks (1.87, 8.19, 115.31 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + H LEU 79 OK 100 100 100 100 2.0-2.1 1.8/371=63, 4089=59...(16) HG2 PRO 81 - H LEU 79 far 0 97 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 373 from nnoeabs.peaks (1.70, 8.19, 115.31 ppm; 4.87 A increased from 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 78 + H LEU 79 OK 100 100 100 100 4.5-4.7 4090=95, 2.8/372=94...(15) HB3 LYS 91 - H LEU 79 far 0 93 0 - 8.0-29.0 HB3 ARG 27 - H LEU 79 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 374 from nnoeabs.peaks (1.46, 8.19, 115.31 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.85: HG LEU 79 + H LEU 79 OK 85 85 100 100 2.1-2.3 2.1/896=59, 3.0/892=48...(17) ! HG3 LYS 78 - H LEU 79 far 0 100 0 - 4.3-4.6 HB3 LEU 76 - H LEU 79 far 0 99 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 375 from nnoeabs.peaks (1.92, 8.19, 115.31 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + H LEU 79 OK 100 100 100 100 3.1-3.6 3340/372=75, 3303/371=66...(16) HG3 PRO 81 - H LEU 79 far 0 100 0 - 6.0-6.2 HB2 LEU 76 - H LEU 79 far 0 71 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 376 from nnoeabs.peaks (1.78, 8.19, 115.31 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 78 + H LEU 79 OK 100 100 100 100 3.9-4.2 1.8/375=93, 3350/372=85...(14) QB ALA 74 - H LEU 79 far 0 99 0 - 6.0-6.2 HG LEU 76 - H LEU 79 far 0 73 0 - 6.3-6.5 HB2 ARG 27 - H LEU 79 far 0 99 0 - 7.8-8.6 HB2 LYS 91 - H LEU 79 far 0 98 0 - 9.7-30.5 Violated in 0 structures by 0.00 A. Peak 379 from nnoeabs.peaks (8.19, 7.86, 116.55 ppm; 2.95 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + H PHE 80 OK 100 100 100 100 2.5-2.6 1011=95, 892/381=32...(16) H LEU 87 - H PHE 80 far 0 100 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 380 from nnoeabs.peaks (4.01, 7.86, 116.55 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 79 + H PHE 80 OK 100 100 100 100 3.5-3.5 3.6=100 HA PRO 19 - H PHE 80 far 0 85 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 381 from nnoeabs.peaks (1.25, 7.86, 116.55 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + H PHE 80 OK 100 100 100 100 2.5-2.7 892/379=66, 1.8/382=65...(13) HB3 LEU 23 - H PHE 80 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 382 from nnoeabs.peaks (0.38, 7.86, 116.55 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + H PHE 80 OK 100 100 100 100 3.8-3.9 1.8/381=84, 4.6=71...(11) Violated in 0 structures by 0.00 A. Peak 383 from nnoeabs.peaks (1.48, 7.86, 116.55 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H PHE 80 OK 100 100 100 100 3.8-3.9 894/379=80, 2.1/385=69...(11) HB3 LEU 76 + H PHE 80 OK 90 95 100 95 4.6-4.7 2.9/5882=73, 3.1/5784=49...(6) HG3 LYS 78 - H PHE 80 far 0 85 0 - 6.2-6.5 QB ALA 72 - H PHE 80 far 0 87 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 384 from nnoeabs.peaks (0.74, 7.86, 116.55 ppm; 4.58 A increased from 3.85 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 79 + H PHE 80 OK 100 100 100 100 4.6-4.7 2.1/385=81, 4100=80...(10) QD2 LEU 76 + H PHE 80 OK 80 81 100 100 4.3-4.5 5784=72, 4.0/5882=66...(8) HG2 LYS 26 - H PHE 80 far 0 97 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 385 from nnoeabs.peaks (0.78, 7.86, 116.55 ppm; 4.30 A increased from 4.04 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + H PHE 80 OK 100 100 100 100 4.2-4.3 4101=85, 896/379=79...(10) QD1 LEU 23 - H PHE 80 far 0 100 0 - 5.0-5.2 QD1 LEU 30 - H PHE 80 far 0 92 0 - 8.1-8.8 QD1 LEU 73 - H PHE 80 far 0 98 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 386 from nnoeabs.peaks (4.41, 8.54, 120.09 ppm; 2.73 A): 0 out of 1 assignment used, quality = 0.00: ! HA PRO 81 - H ASP 82 far 0 100 0 - 3.4-3.6 Violated in 20 structures by 0.75 A. Peak 387 from nnoeabs.peaks (2.29, 8.54, 120.09 ppm; 4.31 A increased from 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 81 + H ASP 82 OK 100 100 100 100 1.8-4.3 3.9=100 Violated in 2 structures by 0.00 A. Peak 388 from nnoeabs.peaks (1.97, 8.54, 120.09 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.99: * HB3 PRO 81 + H ASP 82 OK 99 100 100 99 1.9-3.6 3.9=78, 2.3/389=53...(6) HB2 GLU 77 - H ASP 82 far 0 97 0 - 7.1-8.3 HB2 LEU 76 - H ASP 82 far 0 73 0 - 8.5-10.0 HG3 PRO 84 - H ASP 82 far 0 81 0 - 8.5-9.4 HG2 PRO 84 - H ASP 82 far 0 68 0 - 8.6-9.6 HB2 LYS 78 - H ASP 82 far 0 73 0 - 9.3-9.5 Violated in 2 structures by 0.00 A. Peak 389 from nnoeabs.peaks (1.86, 8.54, 120.09 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 81 + H ASP 82 OK 100 100 100 100 1.8-2.8 2.3/388=80, 1.8/390=73...(7) HB3 PRO 84 - H ASP 82 far 0 99 0 - 8.8-10.0 HB3 LYS 78 - H ASP 82 far 0 97 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 390 from nnoeabs.peaks (1.92, 8.54, 120.09 ppm; 4.28 A increased from 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 81 + H ASP 82 OK 100 100 100 100 3.3-4.2 2.3/388=84, 1.8/389=80...(6) HB2 LEU 76 - H ASP 82 far 0 68 0 - 8.5-10.0 HD2 LYS 78 - H ASP 82 far 0 100 0 - 8.5-10.5 HG3 PRO 84 - H ASP 82 far 0 60 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 391 from nnoeabs.peaks (3.38, 8.54, 120.09 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + H ASP 82 OK 100 100 100 100 3.8-4.3 2.3/389=88, 3.0/388=88...(7) Violated in 0 structures by 0.00 A. Peak 392 from nnoeabs.peaks (3.16, 8.54, 120.09 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 81 + H ASP 82 OK 100 100 100 100 2.7-3.6 2.3/389=89, 3.0/388=88...(7) HB2 PHE 80 - H ASP 82 poor 20 78 25 - 4.8-6.8 Violated in 0 structures by 0.00 A. Peak 393 from nnoeabs.peaks (8.54, 8.07, 116.49 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + H THR 83 OK 100 100 100 100 1.9-2.8 1012=92, 3.0/4109=57...(9) H LEU 76 - H THR 83 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 394 from nnoeabs.peaks (4.62, 8.07, 116.49 ppm; 3.46 A increased from 2.91 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 82 + H THR 83 OK 100 100 100 100 3.1-3.4 4109=100, 3.0/393=53...(6) Violated in 0 structures by 0.00 A. Peak 395 from nnoeabs.peaks (2.69, 8.07, 116.49 ppm; 3.86 A increased from 3.64 A): 1 out of 3 assignments used, quality = 0.99: * HB2 ASP 82 + H THR 83 OK 99 100 100 99 3.5-3.8 4110=78, 3.0/4109=67...(4) HB2 ASP 88 - H THR 83 far 0 83 0 - 8.4-18.7 HB3 ASN 90 - H THR 83 far 0 60 0 - 8.7-23.9 Violated in 0 structures by 0.00 A. Peak 396 from nnoeabs.peaks (2.59, 8.07, 116.49 ppm; 4.32 A increased from 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + H THR 83 OK 100 100 100 100 3.4-4.4 4111=100, 1.8/395=88...(5) HB3 ASP 88 - H THR 83 far 0 98 0 - 9.1-18.2 Violated in 2 structures by 0.00 A. Peak 397 from nnoeabs.peaks (4.37, 8.31, 122.42 ppm; 2.83 A): 1 out of 1 assignment used, quality = 0.94: * HA PRO 84 + H LEU 85 OK 94 100 100 94 2.2-3.4 4114=82, 2.3/4116=31...(8) Violated in 1 structures by 0.03 A. Peak 398 from nnoeabs.peaks (2.25, 8.31, 122.42 ppm; 4.56 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 84 + H LEU 85 OK 100 100 100 100 1.9-4.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 399 from nnoeabs.peaks (1.85, 8.31, 122.42 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 84 + H LEU 85 OK 100 100 100 100 1.9-4.1 4116=100, 2.3/397=95...(6) HG2 PRO 81 - H LEU 85 far 0 99 0 - 6.5-11.0 Violated in 0 structures by 0.00 A. Peak 400 from nnoeabs.peaks (2.00, 8.31, 122.42 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 84 + H LEU 85 OK 100 100 100 100 3.8-5.8 4117=100, 2.3/4116=100...(5) HB3 PRO 81 - H LEU 85 far 3 68 5 - 6.7-11.9 Violated in 0 structures by 0.00 A. Peak 401 from nnoeabs.peaks (1.95, 8.31, 122.42 ppm; 5.83 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 84 + H LEU 85 OK 100 100 100 100 3.1-5.4 4118=100, 2.3/4116=99...(6) HB3 PRO 81 - H LEU 85 far 0 81 0 - 6.7-11.9 HB2 GLU 77 - H LEU 85 far 0 97 0 - 6.8-16.2 HG3 PRO 81 - H LEU 85 far 0 60 0 - 7.9-12.4 HB2 LEU 76 - H LEU 85 far 0 100 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 403 from nnoeabs.peaks (3.67, 8.31, 122.42 ppm; 5.44 A increased from 5.12 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 84 + H LEU 85 OK 100 100 100 100 2.9-5.6 3.6/397=97, 3.0/4116=90...(5) Violated in 2 structures by 0.02 A. Peak 404 from nnoeabs.peaks (8.31, 8.25, 124.92 ppm; 2.40 A): 0 out of 2 assignments used, quality = 0.00: ! H LEU 85 - H ALA 86 far 0 100 0 - 3.5-4.6 H GLY 16 - H ALA 86 far 0 87 0 - 8.5-21.0 Violated in 20 structures by 1.77 A. Peak 405 from nnoeabs.peaks (4.26, 8.25, 124.92 ppm; 2.66 A): 1 out of 3 assignments used, quality = 0.77: * HA LEU 85 + H ALA 86 OK 77 100 100 77 2.1-2.6 4119=45, 3.0/406=23...(9) HA LEU 87 - H ALA 86 far 0 90 0 - 4.3-5.5 HA ALA 89 - H ALA 86 far 0 99 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 406 from nnoeabs.peaks (1.51, 8.25, 124.92 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 85 + H ALA 86 OK 100 100 100 100 1.9-4.1 4.3=88, 3.0/405=84...(9) HB3 LEU 87 - H ALA 86 far 0 85 0 - 5.1-6.2 HD2 LYS 17 - H ALA 86 far 0 100 0 - 8.7-26.4 HB3 LYS 26 - H ALA 86 far 0 100 0 - 8.7-21.9 HD3 LYS 17 - H ALA 86 far 0 100 0 - 9.6-26.8 HG3 ARG 27 - H ALA 86 far 0 100 0 - 9.7-23.0 Violated in 2 structures by 0.01 A. Peak 407 from nnoeabs.peaks (1.59, 8.25, 124.92 ppm; 4.65 A increased from 4.13 A): 4 out of 8 assignments used, quality = 1.00: * HB3 LEU 85 + H ALA 86 OK 100 100 100 100 3.3-4.5 4.3=100 HB2 LEU 87 + H ALA 86 OK 68 99 75 92 3.7-6.4 3.9/1014=63, 3.1/410=32...(7) HG LEU 85 + H ALA 86 OK 60 93 65 100 4.1-6.0 3.7/405=86, 3.0/406=75...(10) HG LEU 87 + H ALA 86 OK 57 85 75 90 2.7-7.3 5.2/1014=46, 2.1/410=38...(7) HD2 LYS 14 - H ALA 86 far 10 99 10 - 3.9-19.7 HD3 LYS 14 - H ALA 86 far 10 99 10 - 3.2-18.2 HG LEU 73 - H ALA 86 far 0 63 0 - 7.8-20.5 HB2 LEU 12 - H ALA 86 far 0 99 0 - 9.0-23.5 Violated in 0 structures by 0.00 A. Peak 408 from nnoeabs.peaks (1.60, 8.25, 124.92 ppm; 4.65 A increased from 4.13 A): 4 out of 8 assignments used, quality = 1.00: HB3 LEU 85 + H ALA 86 OK 93 93 100 100 3.3-4.5 4.3=100 HB2 LEU 87 + H ALA 86 OK 69 99 75 92 3.7-6.4 3.9/1014=63, 3.1/410=32...(7) HG LEU 87 + H ALA 86 OK 67 100 75 90 2.7-7.3 5.2/1014=46, 2.1/410=38...(7) * HG LEU 85 + H ALA 86 OK 65 100 65 100 4.1-6.0 3.7/405=86, 3.0/406=75...(10) HD2 LYS 14 - H ALA 86 far 8 81 10 - 3.9-19.7 HD3 LYS 14 - H ALA 86 far 8 78 10 - 3.2-18.2 HG LEU 73 - H ALA 86 far 0 93 0 - 7.8-20.5 HB2 LEU 12 - H ALA 86 far 0 99 0 - 9.0-23.5 Violated in 0 structures by 0.00 A. Peak 409 from nnoeabs.peaks (0.89, 8.25, 124.92 ppm; 4.66 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 85 + H ALA 86 OK 100 100 100 100 3.8-5.0 4.0/405=81, 3.1/406=73...(10) QD1 LEU 87 + H ALA 86 OK 69 100 75 92 1.9-6.6 4.7/1014=53, 2.1/410=38...(10) HD3 LYS 26 - H ALA 86 far 0 99 0 - 5.6-22.5 QD1 LEU 76 - H ALA 86 far 0 98 0 - 8.0-17.3 Violated in 0 structures by 0.00 A. Peak 410 from nnoeabs.peaks (0.84, 8.25, 124.92 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.94: QD2 LEU 87 + H ALA 86 OK 77 99 85 91 1.9-6.6 4.7/1014=53, 5963/2.9=46...(7) * QD2 LEU 85 + H ALA 86 OK 75 100 75 100 2.3-5.6 4.0/405=81, 3.1/406=73...(10) QD2 LEU 73 - H ALA 86 far 5 100 5 - 4.8-15.2 HD2 LYS 26 - H ALA 86 far 0 95 0 - 5.3-22.4 Violated in 0 structures by 0.00 A. Peak 411 from nnoeabs.peaks (8.25, 8.19, 121.50 ppm; 2.56 A): 2 out of 3 assignments used, quality = 0.57: * H ALA 86 + H LEU 87 OK 42 100 65 65 2.5-4.0 3.0/412=34, 1014=26...(10) H ASP 88 + H LEU 87 OK 25 100 35 72 1.9-4.0 415/2.9=33, 414=26...(8) H GLU 77 - H LEU 87 far 0 95 0 - 8.7-18.3 Violated in 13 structures by 0.04 A. Peak 412 from nnoeabs.peaks (4.29, 8.19, 121.50 ppm; 2.98 A increased from 2.80 A): 1 out of 2 assignments used, quality = 0.90: * HA ALA 86 + H LEU 87 OK 90 100 100 90 2.1-3.0 4125=84, 3.0/1015=34...(4) HA MET 11 - H LEU 87 far 0 65 0 - 7.9-27.7 Violated in 1 structures by 0.00 A. Peak 413 from nnoeabs.peaks (1.34, 8.19, 121.50 ppm; 3.78 A increased from 3.56 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 86 + H LEU 87 OK 100 100 100 100 3.1-3.7 3.7=100 QB ALA 89 - H LEU 87 far 5 92 5 - 4.3-8.2 HG3 LYS 91 - H LEU 87 far 0 97 0 - 5.1-15.5 HG2 LYS 91 - H LEU 87 far 0 97 0 - 6.9-16.3 Violated in 0 structures by 0.00 A. Peak 414 from nnoeabs.peaks (8.19, 8.25, 120.58 ppm; 4.00 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 87 + H ASP 88 OK 99 100 100 99 1.9-4.0 2.9/415=76, 4.6=64...(9) Violated in 0 structures by 0.00 A. Peak 415 from nnoeabs.peaks (4.24, 8.25, 120.58 ppm; 3.13 A increased from 2.95 A): 1 out of 4 assignments used, quality = 0.92: * HA LEU 87 + H ASP 88 OK 92 100 100 92 2.2-3.2 3.6=67, 2.9/414=36...(8) HA LEU 85 - H ASP 88 far 0 90 0 - 4.1-8.6 HA ALA 89 - H ASP 88 far 0 98 0 - 4.1-6.4 HA ASP 53 - H ASP 88 far 0 99 0 - 9.6-29.5 Violated in 3 structures by 0.01 A. Peak 416 from nnoeabs.peaks (1.60, 8.25, 120.58 ppm; 4.71 A increased from 3.97 A): 4 out of 16 assignments used, quality = 1.00: * HB2 LEU 87 + H ASP 88 OK 100 100 100 100 3.9-4.6 4.2=100 HG LEU 87 + H ASP 88 OK 68 97 70 100 3.8-5.9 4.9=90, 3.7/415=81...(5) HB2 LYS 68 + H VAL 66 OK 65 68 100 96 5.0-5.1 4177/3.6=68, 831/1049=68...(5) HD3 LYS 65 + H VAL 66 OK 40 53 75 99 3.3-6.1 3.5/4032=71, 3.5/4033=71...(11) HD2 LYS 65 - H VAL 66 poor 12 48 25 - 3.7-6.0 HG LEU 85 - H ASP 88 far 5 99 5 - 4.5-10.3 HB3 LEU 85 - H ASP 88 far 5 99 5 - 5.3-9.1 HB2 LEU 12 - H GLU 22 far 0 81 0 - 6.9-10.4 HG LEU 23 - H GLU 22 far 0 73 0 - 7.1-7.2 HD3 LYS 14 - H GLU 22 far 0 67 0 - 7.5-15.2 HG LEU 73 - H GLU 22 far 0 60 0 - 7.7-10.2 HD2 LYS 14 - H ASP 88 far 0 92 0 - 8.0-24.2 HD2 LYS 14 - H GLU 22 far 0 69 0 - 8.2-14.7 HD3 LYS 14 - H ASP 88 far 0 90 0 - 8.8-22.6 HB2 LEU 12 - H VAL 66 far 0 69 0 - 9.4-12.8 HG LEU 73 - H VAL 66 far 0 50 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 417 from nnoeabs.peaks (1.53, 8.25, 120.58 ppm; 4.02 A increased from 3.79 A): 1 out of 13 assignments used, quality = 0.99: * HB3 LEU 87 + H ASP 88 OK 99 100 100 99 3.8-4.0 4.2=87, 3.0/415=75...(5) HD3 LYS 17 - H GLU 22 far 5 54 10 - 4.1-6.2 HB2 LEU 85 - H ASP 88 far 4 85 5 - 3.7-8.1 HD2 LYS 17 - H GLU 22 far 3 54 5 - 4.5-6.8 HD2 LYS 17 - H ASP 88 far 0 76 0 - 6.9-32.2 HD3 LYS 64 - H VAL 66 far 0 65 0 - 7.1-8.6 HB3 LYS 26 - H GLU 22 far 0 70 0 - 7.6-8.0 HB3 LYS 44 - H VAL 66 far 0 65 0 - 7.7-9.9 QB ALA 71 - H VAL 66 far 0 61 0 - 8.0-8.1 HD3 LYS 17 - H ASP 88 far 0 76 0 - 8.2-32.4 HG3 ARG 27 - H ASP 88 far 0 93 0 - 8.2-26.8 QB ALA 71 - H GLU 22 far 0 73 0 - 9.6-9.9 HG LEU 30 - H GLU 22 far 0 77 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 418 from nnoeabs.peaks (1.61, 8.25, 120.58 ppm; 4.71 A increased from 3.97 A): 4 out of 17 assignments used, quality = 1.00: HB2 LEU 87 + H ASP 88 OK 97 97 100 100 3.9-4.6 4.2=100 * HG LEU 87 + H ASP 88 OK 70 100 70 100 3.8-5.9 4.9=90, 3.7/415=81...(5) HB2 LYS 68 + H VAL 66 OK 63 66 100 95 5.0-5.1 4177/3.6=68, 831/1049=67...(5) HD3 LYS 65 + H VAL 66 OK 25 34 75 99 3.3-6.1 3.5/4032=71, 3.5/4033=71...(11) HG LEU 85 - H ASP 88 far 5 100 5 - 4.5-10.3 HB3 LEU 85 - H ASP 88 far 4 85 5 - 5.3-9.1 HD3 LYS 91 - H ASP 88 far 3 65 5 - 5.2-16.0 HD2 LYS 91 - H ASP 88 far 3 63 5 - 4.1-15.7 HB2 LEU 12 - H GLU 22 far 0 74 0 - 6.9-10.4 HG LEU 23 - H GLU 22 far 0 81 0 - 7.1-7.2 HD3 LYS 14 - H GLU 22 far 0 46 0 - 7.5-15.2 HG LEU 73 - H GLU 22 far 0 76 0 - 7.7-10.2 HD2 LYS 14 - H ASP 88 far 0 68 0 - 8.0-24.2 HD2 LYS 14 - H GLU 22 far 0 48 0 - 8.2-14.7 HD3 LYS 14 - H ASP 88 far 0 65 0 - 8.8-22.6 HB2 LEU 12 - H VAL 66 far 0 63 0 - 9.4-12.8 HG LEU 73 - H VAL 66 far 0 65 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 419 from nnoeabs.peaks (0.89, 8.25, 120.58 ppm; 4.82 A): 2 out of 12 assignments used, quality = 0.91: QD1 LEU 76 + H GLU 22 OK 71 73 100 97 4.3-4.6 4451/4.0=66...(7) * QD1 LEU 87 + H ASP 88 OK 69 100 70 99 3.7-5.5 4.8=99 QD1 LEU 85 - H ASP 88 far 5 100 5 - 4.7-9.1 QD2 LEU 23 - H GLU 22 far 0 60 0 - 6.2-6.4 HD3 LYS 26 - H GLU 22 far 0 79 0 - 6.5-7.1 HD3 LYS 26 - H ASP 88 far 0 100 0 - 6.7-27.9 QD1 LEU 87 - H GLU 22 far 0 81 0 - 7.9-21.1 QB ALA 75 - H GLU 22 far 0 52 0 - 8.6-9.0 QD2 LEU 30 - H GLU 22 far 0 52 0 - 8.6-9.4 QD1 LEU 85 - H GLU 22 far 0 80 0 - 8.8-20.3 QD1 LEU 76 - H ASP 88 far 0 96 0 - 9.4-21.3 HB3 LEU 30 - H GLU 22 far 0 79 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 420 from nnoeabs.peaks (0.84, 8.25, 120.58 ppm; 4.91 A): 1 out of 13 assignments used, quality = 1.00: * QD2 LEU 87 + H ASP 88 OK 100 100 100 100 3.6-4.9 4.8=100 QD2 LEU 85 - H ASP 88 poor 10 99 30 34 2.0-8.8 927/414=24, 5963/6068=6...(4) QD2 LEU 73 - H GLU 22 far 0 80 0 - 6.5-8.9 HD2 LYS 26 - H ASP 88 far 0 99 0 - 7.1-27.6 QD2 LEU 73 - H ASP 88 far 0 100 0 - 7.9-18.6 HD2 LYS 26 - H GLU 22 far 0 79 0 - 8.1-8.5 QD2 LEU 85 - H GLU 22 far 0 78 0 - 8.6-22.7 QB ALA 75 - H GLU 22 far 0 50 0 - 8.6-9.0 QD2 LEU 30 - H GLU 22 far 0 50 0 - 8.6-9.4 QG2 VAL 47 - H VAL 66 far 0 68 0 - 8.7-9.3 QG1 VAL 47 - H VAL 66 far 0 46 0 - 9.1-9.7 QD2 LEU 87 - H GLU 22 far 0 81 0 - 9.3-23.4 QD2 LEU 73 - H VAL 66 far 0 68 0 - 9.8-11.1 Violated in 3 structures by 0.00 A. Peak 421 from nnoeabs.peaks (8.25, 8.11, 123.94 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 88 + H ALA 89 OK 100 100 100 100 2.2-4.6 4.6=100 H ALA 86 - H ALA 89 far 10 100 10 - 5.5-9.9 H GLU 77 - H ALA 89 far 0 95 0 - 8.1-23.6 Violated in 0 structures by 0.00 A. Peak 422 from nnoeabs.peaks (4.53, 8.11, 123.94 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.79: * HA ASP 88 + H ALA 89 OK 79 100 100 79 2.1-3.1 3.6=68, 3.0/4135=32, ~6068=2 Violated in 0 structures by 0.00 A. Peak 423 from nnoeabs.peaks (2.67, 8.11, 123.94 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 88 + H ALA 89 OK 100 100 100 100 1.9-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 424 from nnoeabs.peaks (2.58, 8.11, 123.94 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 88 + H ALA 89 OK 100 100 100 100 2.6-4.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 425 from nnoeabs.peaks (8.11, 8.38, 117.47 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 89 + H ASN 90 OK 100 100 100 100 1.9-4.5 4.6=100 H ALA 71 - H ASN 90 far 0 83 0 - 7.8-30.1 H MET 11 - H ASN 90 far 0 99 0 - 9.7-34.2 Violated in 0 structures by 0.00 A. Peak 426 from nnoeabs.peaks (4.25, 8.38, 117.47 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 89 + H ASN 90 OK 100 100 100 100 2.1-3.5 3.6=100 HA LEU 87 - H ASN 90 far 5 98 5 - 3.7-9.3 HA LEU 85 - H ASN 90 far 0 99 0 - 6.9-15.0 Violated in 0 structures by 0.00 A. Peak 427 from nnoeabs.peaks (1.35, 8.38, 117.47 ppm; 4.67 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 89 + H ASN 90 OK 100 100 100 100 1.9-3.7 3.6=100 HG3 LYS 91 - H ASN 90 far 15 100 15 - 3.9-8.5 HG2 LYS 91 - H ASN 90 far 10 100 10 - 4.2-8.4 QB ALA 86 - H ASN 90 far 9 92 10 - 4.8-11.9 QB ALA 67 - H ASN 90 far 0 92 0 - 8.8-29.0 QB ALA 69 - H ASN 90 far 0 60 0 - 9.1-26.1 Violated in 0 structures by 0.00 A. Peak 428 from nnoeabs.peaks (8.38, 7.72, 126.14 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 90 + H LYS 91 OK 100 100 100 100 2.2-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 429 from nnoeabs.peaks (4.67, 7.72, 126.14 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 90 + H LYS 91 OK 100 100 100 100 2.1-3.6 3.6=100 HA PHE 57 - H LYS 91 far 0 89 0 - 6.2-36.7 Violated in 0 structures by 0.00 A. Peak 430 from nnoeabs.peaks (2.83, 7.72, 126.14 ppm; 6.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 90 + H LYS 91 OK 100 100 100 100 2.0-4.6 4.6=100 HE3 LYS 17 - H LYS 91 far 4 73 5 - 6.4-35.8 HE2 LYS 17 - H LYS 91 far 0 93 0 - 7.7-35.7 HB3 PHE 57 - H LYS 91 far 0 63 0 - 8.1-34.0 Violated in 0 structures by 0.00 A. Peak 431 from nnoeabs.peaks (2.71, 7.72, 126.14 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 90 + H LYS 91 OK 100 100 100 100 2.2-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 435 from nnoeabs.peaks (4.85, 7.92, 114.69 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 18 + HD21 ASN 18 OK 100 100 100 100 3.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 436 from nnoeabs.peaks (2.86, 7.92, 114.69 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HB3 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HE2 LYS 65 - HD21 ASN 18 far 0 78 0 - 5.3-10.1 HE3 LYS 65 - HD21 ASN 18 far 0 68 0 - 5.7-9.9 HE2 LYS 17 - HD21 ASN 18 far 0 95 0 - 6.7-12.1 HB3 ASN 24 - HD21 ASN 18 far 0 100 0 - 7.1-11.4 HE3 LYS 17 - HD21 ASN 18 far 0 100 0 - 7.5-12.9 HB3 ASN 63 - HD21 ASN 18 far 0 100 0 - 9.0-12.8 HB3 TYR 32 - HD21 ASN 18 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 437 from nnoeabs.peaks (2.86, 7.92, 114.69 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HB2 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HE2 LYS 65 - HD21 ASN 18 far 0 81 0 - 5.3-10.1 HE3 LYS 65 - HD21 ASN 18 far 0 71 0 - 5.7-9.9 HE2 LYS 17 - HD21 ASN 18 far 0 93 0 - 6.7-12.1 HB3 ASN 24 - HD21 ASN 18 far 0 100 0 - 7.1-11.4 HE3 LYS 17 - HD21 ASN 18 far 0 100 0 - 7.5-12.9 HB3 ASN 63 - HD21 ASN 18 far 0 100 0 - 9.0-12.8 HB3 TYR 32 - HD21 ASN 18 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 438 from nnoeabs.peaks (7.92, 7.92, 114.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 18 + HD21 ASN 18 OK 100 100 - 100 Peak 439 from nnoeabs.peaks (7.12, 7.92, 114.69 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * HD22 ASN 18 + HD21 ASN 18 OK 100 100 100 100 1.7-1.7 1.7=100 H MET 21 - HD21 ASN 18 poor 13 100 30 45 2.4-6.7 4429/3.5=12, 4429/3.5=11...(8) Violated in 0 structures by 0.00 A. Peak 441 from nnoeabs.peaks (4.85, 7.12, 114.69 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 18 + HD22 ASN 18 OK 100 100 100 100 3.5-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 442 from nnoeabs.peaks (2.86, 7.12, 114.69 ppm; 3.77 A): 2 out of 9 assignments used, quality = 1.00: * HB2 ASN 18 + HD22 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 HB3 ASN 18 + HD22 ASN 18 OK 100 100 100 100 2.2-3.9 3.5=100 HE3 LYS 65 - HD22 ASN 18 far 0 68 0 - 4.6-9.6 HE2 LYS 65 - HD22 ASN 18 far 0 78 0 - 4.9-9.2 HE2 LYS 17 - HD22 ASN 18 far 0 95 0 - 7.0-12.1 HB3 ASN 24 - HD22 ASN 18 far 0 100 0 - 7.7-10.3 HE3 LYS 17 - HD22 ASN 18 far 0 100 0 - 8.4-12.6 HB3 TYR 32 - HD22 ASN 18 far 0 100 0 - 8.9-12.0 HB3 ASN 63 - HD22 ASN 18 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 443 from nnoeabs.peaks (2.86, 7.12, 114.69 ppm; 3.77 A): 2 out of 9 assignments used, quality = 1.00: * HB3 ASN 18 + HD22 ASN 18 OK 100 100 100 100 2.2-3.9 3.5=100 HB2 ASN 18 + HD22 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 HE3 LYS 65 - HD22 ASN 18 far 0 71 0 - 4.6-9.6 HE2 LYS 65 - HD22 ASN 18 far 0 81 0 - 4.9-9.2 HE2 LYS 17 - HD22 ASN 18 far 0 93 0 - 7.0-12.1 HB3 ASN 24 - HD22 ASN 18 far 0 100 0 - 7.7-10.3 HE3 LYS 17 - HD22 ASN 18 far 0 100 0 - 8.4-12.6 HB3 TYR 32 - HD22 ASN 18 far 0 100 0 - 8.9-12.0 HB3 ASN 63 - HD22 ASN 18 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 444 from nnoeabs.peaks (7.92, 7.12, 114.69 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 18 + HD22 ASN 18 OK 100 100 100 100 1.7-1.7 1.7=100 H HIS 15 - HD22 ASN 18 far 0 96 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 445 from nnoeabs.peaks (7.12, 7.12, 114.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 18 + HD22 ASN 18 OK 100 100 - 100 Peak 446 from nnoeabs.peaks (7.74, 7.87, 115.41 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HD21 ASN 24 OK 100 100 100 100 3.6-4.1 594/3.5=93, 593/448=92...(7) Violated in 0 structures by 0.00 A. Peak 447 from nnoeabs.peaks (4.63, 7.87, 115.41 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 24 + HD21 ASN 24 OK 100 100 100 100 3.5-4.2 4.4=100 HA LYS 31 - HD21 ASN 24 far 0 57 0 - 6.1-7.2 HA ARG 27 - HD21 ASN 24 far 0 97 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 448 from nnoeabs.peaks (2.92, 7.87, 115.41 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.94: * HB2 ASN 24 + HD21 ASN 24 OK 94 100 100 94 3.0-3.4 3.5=88, 4157/4494=29...(4) Violated in 1 structures by 0.00 A. Peak 449 from nnoeabs.peaks (2.86, 7.87, 115.41 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 24 + HD21 ASN 24 OK 100 100 100 100 2.1-2.2 3.5=100 HB3 TYR 32 - HD21 ASN 24 far 0 100 0 - 6.9-7.8 HE2 LYS 17 - HD21 ASN 24 far 0 97 0 - 7.7-13.3 HB3 ASN 18 - HD21 ASN 24 far 0 100 0 - 7.9-8.5 HB2 ASN 18 - HD21 ASN 24 far 0 100 0 - 8.6-9.8 HE3 LYS 17 - HD21 ASN 24 far 0 100 0 - 8.8-13.6 HE2 LYS 65 - HD21 ASN 24 far 0 73 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 450 from nnoeabs.peaks (7.87, 7.87, 115.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 24 + HD21 ASN 24 OK 100 100 - 100 Peak 451 from nnoeabs.peaks (6.98, 7.87, 115.41 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 24 + HD21 ASN 24 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 452 from nnoeabs.peaks (7.74, 6.98, 115.41 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HD22 ASN 24 OK 100 100 100 100 5.0-5.2 594/3.5=94, 5.4=94...(7) Violated in 0 structures by 0.00 A. Peak 453 from nnoeabs.peaks (4.63, 6.98, 115.41 ppm; 5.77 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.9-4.3 4.4=100 HA LYS 31 - HD22 ASN 24 lone 8 57 100 15 4.8-5.8 1921/4496=8, 6031/4497=5 HA ARG 27 - HD22 ASN 24 far 0 97 0 - 9.5-10.2 HA GLU 33 - HD22 ASN 24 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 454 from nnoeabs.peaks (2.92, 6.98, 115.41 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.8-4.0 3.5=100 Violated in 1 structures by 0.00 A. Peak 455 from nnoeabs.peaks (2.86, 6.98, 115.41 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.4-3.5 3.5=100 HB3 TYR 32 - HD22 ASN 24 far 0 100 0 - 6.3-7.3 HE2 LYS 17 - HD22 ASN 24 far 0 97 0 - 9.3-14.9 HB3 ASN 18 - HD22 ASN 24 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 456 from nnoeabs.peaks (7.87, 6.98, 115.41 ppm; 2.43 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 24 + HD22 ASN 24 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 457 from nnoeabs.peaks (6.98, 6.98, 115.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 24 + HD22 ASN 24 OK 100 100 - 100 Peak 459 from nnoeabs.peaks (4.62, 7.58, 115.05 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 63 + HD21 ASN 63 OK 100 100 100 100 4.1-4.5 4.4=100 HA HIS 42 - HD21 ASN 63 far 0 97 0 - 7.9-17.2 HA ASP 43 - HD21 ASN 63 far 0 89 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 460 from nnoeabs.peaks (2.91, 7.58, 115.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 63 + HD21 ASN 63 OK 100 100 100 100 3.3-3.4 3.5=100 HE3 LYS 65 - HD21 ASN 63 far 3 60 5 - 4.1-8.2 Violated in 0 structures by 0.00 A. Peak 461 from nnoeabs.peaks (2.86, 7.58, 115.05 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.96: * HB3 ASN 63 + HD21 ASN 63 OK 96 100 100 96 2.1-2.2 3.5=94, 6093/5399=31...(4) HE3 LYS 65 - HD21 ASN 63 far 0 76 0 - 4.1-8.2 HE2 LYS 65 - HD21 ASN 63 far 0 85 0 - 4.3-9.5 HB2 ASN 18 - HD21 ASN 63 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 462 from nnoeabs.peaks (7.58, 7.58, 115.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 63 + HD21 ASN 63 OK 100 100 - 100 Peak 463 from nnoeabs.peaks (6.76, 7.58, 115.05 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 63 + HD21 ASN 63 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 465 from nnoeabs.peaks (4.62, 6.76, 115.05 ppm; 5.29 A increased from 4.98 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 63 + HD22 ASN 63 OK 100 100 100 100 5.1-5.2 4.4=100 HA HIS 42 - HD22 ASN 63 far 0 97 0 - 9.4-17.2 HA ASP 43 - HD22 ASN 63 far 0 89 0 - 9.7-12.8 HA LEU 12 - HD22 ASN 63 far 0 92 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 466 from nnoeabs.peaks (2.91, 6.76, 115.05 ppm; 4.13 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 63 + HD22 ASN 63 OK 100 100 100 100 4.0-4.0 3.5=100 HE3 LYS 65 - HD22 ASN 63 far 3 60 5 - 4.2-7.8 Violated in 0 structures by 0.00 A. Peak 467 from nnoeabs.peaks (2.86, 6.76, 115.05 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ASN 63 + HD22 ASN 63 OK 100 100 100 100 3.4-3.5 3.5=100 HE3 LYS 65 - HD22 ASN 63 far 0 76 0 - 4.2-7.8 HE2 LYS 65 - HD22 ASN 63 far 0 85 0 - 5.0-8.9 HB2 ASN 18 - HD22 ASN 63 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 468 from nnoeabs.peaks (7.58, 6.76, 115.05 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 63 + HD22 ASN 63 OK 100 100 100 100 1.7-1.7 1.7=100 H LYS 44 - HD22 ASN 63 far 0 96 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 469 from nnoeabs.peaks (6.76, 6.76, 115.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 63 + HD22 ASN 63 OK 100 100 - 100 Peak 473 from nnoeabs.peaks (2.71, 7.63, 113.25 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 90 + HD21 ASN 90 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 474 from nnoeabs.peaks (7.63, 7.63, 113.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 90 + HD21 ASN 90 OK 100 100 - 100 Peak 475 from nnoeabs.peaks (6.89, 7.63, 113.25 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 90 + HD21 ASN 90 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 479 from nnoeabs.peaks (2.71, 6.89, 113.25 ppm; 5.77 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 90 + HD22 ASN 90 OK 100 100 100 100 3.4-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 480 from nnoeabs.peaks (7.63, 6.89, 113.25 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 90 + HD22 ASN 90 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 481 from nnoeabs.peaks (6.89, 6.89, 113.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 90 + HD22 ASN 90 OK 100 100 - 100 Peak 482 from nnoeabs.peaks (8.02, 6.80, 111.81 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HE21 GLN 55 OK 100 100 100 100 4.1-5.3 490/1.7=99, 754/3.5=94...(10) Violated in 0 structures by 0.00 A. Peak 484 from nnoeabs.peaks (2.04, 6.80, 111.81 ppm; 3.99 A increased from 3.76 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 55 + HE21 GLN 55 OK 100 100 100 100 3.5-4.1 3.5=100 * HB2 GLN 55 + HE21 GLN 55 OK 96 100 100 96 3.3-4.3 4.5=70, ~494=45...(7) HA ALA 75 - HE21 GLN 55 far 0 92 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 485 from nnoeabs.peaks (1.75, 6.80, 111.81 ppm; 5.01 A increased from 4.71 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 55 + HE21 GLN 55 OK 100 100 100 100 4.5-4.8 4.5=100 HB2 ARG 27 - HE21 GLN 55 far 0 68 0 - 7.6-9.3 QB ALA 74 - HE21 GLN 55 far 0 68 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 486 from nnoeabs.peaks (2.17, 6.80, 111.81 ppm; 3.80 A increased from 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 55 + HE21 GLN 55 OK 100 100 100 100 3.4-3.8 3.5=100 HB VAL 52 - HE21 GLN 55 far 5 100 5 - 4.4-6.2 Violated in 1 structures by 0.00 A. Peak 487 from nnoeabs.peaks (2.04, 6.80, 111.81 ppm; 3.99 A increased from 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 55 + HE21 GLN 55 OK 100 100 100 100 3.5-4.1 3.5=100 HB2 GLN 55 + HE21 GLN 55 OK 96 100 100 96 3.3-4.3 4.5=70, ~494=45...(7) HA ALA 75 - HE21 GLN 55 far 0 93 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 488 from nnoeabs.peaks (6.80, 6.80, 111.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 55 + HE21 GLN 55 OK 100 100 - 100 Peak 489 from nnoeabs.peaks (7.54, 6.80, 111.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 55 + HE21 GLN 55 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 490 from nnoeabs.peaks (8.02, 7.54, 111.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HE22 GLN 55 OK 100 100 100 100 2.4-4.0 754/494=78, 757=73...(10) Violated in 0 structures by 0.00 A. Peak 492 from nnoeabs.peaks (2.04, 7.54, 111.81 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 55 + HE22 GLN 55 OK 100 100 100 100 2.2-3.6 3.5=100 * HB2 GLN 55 + HE22 GLN 55 OK 95 100 100 95 2.2-3.9 2.9/494=66, 4.5=58...(5) HA ALA 75 - HE22 GLN 55 far 0 92 0 - 6.1-7.4 HB3 GLU 49 - H SER 36 far 0 28 0 - 6.5-6.8 HG3 GLU 33 - H SER 36 far 0 24 0 - 6.6-7.2 HG2 GLU 49 - H SER 36 far 0 26 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 493 from nnoeabs.peaks (1.75, 7.54, 111.81 ppm; 4.86 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLN 55 + HE22 GLN 55 OK 100 100 100 100 3.7-4.5 4.5=100 HB3 MET 48 - H SER 36 far 0 38 0 - 6.7-6.7 HB2 ARG 27 - HE22 GLN 55 far 0 68 0 - 7.7-9.3 QB ALA 74 - HE22 GLN 55 far 0 68 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 494 from nnoeabs.peaks (2.17, 7.54, 111.81 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.94: * HG2 GLN 55 + HE22 GLN 55 OK 94 100 100 94 2.1-3.0 3.5=81, 754/490=30...(7) HB VAL 52 - HE22 GLN 55 far 10 100 10 - 3.8-6.0 Violated in 0 structures by 0.00 A. Peak 495 from nnoeabs.peaks (2.04, 7.54, 111.81 ppm; 3.75 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 55 + HE22 GLN 55 OK 100 100 100 100 2.2-3.6 3.5=100 HB2 GLN 55 + HE22 GLN 55 OK 95 100 100 95 2.2-3.9 2.9/494=66, 4.5=58...(5) HA ALA 75 - HE22 GLN 55 far 0 93 0 - 6.1-7.4 HB3 GLU 49 - H SER 36 far 0 27 0 - 6.5-6.8 HG3 GLU 33 - H SER 36 far 0 25 0 - 6.6-7.2 HG2 GLU 49 - H SER 36 far 0 25 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 496 from nnoeabs.peaks (6.80, 7.54, 111.81 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 55 + HE22 GLN 55 OK 100 100 100 100 1.7-1.7 1.7=100 QD TYR 32 - H SER 36 far 0 25 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 497 from nnoeabs.peaks (7.54, 7.54, 111.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 55 + HE22 GLN 55 OK 100 100 - 100 H SER 36 + H SER 36 OK 22 22 - 100 Peak 499 from nnoeabs.peaks (5.81, 8.21, 111.23 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HE21 GLN 58 OK 100 100 100 100 4.8-4.9 2762/503=90, 2754/502=88...(17) Violated in 0 structures by 0.00 A. Peak 500 from nnoeabs.peaks (1.96, 8.21, 111.23 ppm; 4.24 A increased from 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 58 + HE21 GLN 58 OK 100 100 100 100 4.0-4.2 4.6=80, 2.9/503=79...(11) HB2 GLU 33 - HE21 GLN 58 far 0 87 0 - 7.7-8.3 HB2 GLU 51 - HE21 GLN 58 far 0 99 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 501 from nnoeabs.peaks (1.89, 8.21, 111.23 ppm; 4.70 A increased from 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HE21 GLN 58 OK 100 100 100 100 4.4-4.5 4.6=100 HB ILE 35 + HE21 GLN 58 OK 87 87 100 100 4.2-5.0 2.1/5306=93, 3.2/5307=80...(24) Violated in 0 structures by 0.00 A. Peak 502 from nnoeabs.peaks (2.39, 8.21, 111.23 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HE21 GLN 58 OK 100 100 100 100 2.2-2.3 3.5=87, 1.8/503=71...(18) Violated in 0 structures by 0.00 A. Peak 503 from nnoeabs.peaks (2.27, 8.21, 111.23 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HE21 GLN 58 OK 100 100 100 100 2.8-3.0 3.5=85, 1.8/502=70...(18) Violated in 0 structures by 0.00 A. Peak 504 from nnoeabs.peaks (8.21, 8.21, 111.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 58 + HE21 GLN 58 OK 100 100 - 100 Peak 505 from nnoeabs.peaks (6.56, 8.21, 111.23 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 58 + HE21 GLN 58 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 507 from nnoeabs.peaks (5.81, 6.56, 111.23 ppm; 6.15 A increased from 5.78 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HE22 GLN 58 OK 100 100 100 100 5.9-5.9 5.6=100 Violated in 0 structures by 0.00 A. Peak 508 from nnoeabs.peaks (1.96, 6.56, 111.23 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 58 + HE22 GLN 58 OK 100 100 100 100 4.4-4.6 4.6=94, 500/1.7=84...(12) HB2 GLU 33 - HE22 GLN 58 far 0 87 0 - 8.8-9.3 HB2 GLU 51 - HE22 GLN 58 far 0 99 0 - 9.8-10.3 Violated in 2 structures by 0.01 A. Peak 509 from nnoeabs.peaks (1.89, 6.56, 111.23 ppm; 4.80 A increased from 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HE22 GLN 58 OK 100 100 100 100 4.6-4.8 4.6=100 HB ILE 35 + HE22 GLN 58 OK 87 87 100 100 3.5-4.6 2.1/5311=95, 3.2/4721=76...(23) Violated in 0 structures by 0.00 A. Peak 510 from nnoeabs.peaks (2.39, 6.56, 111.23 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HE22 GLN 58 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 511 from nnoeabs.peaks (2.27, 6.56, 111.23 ppm; 3.95 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HE22 GLN 58 OK 100 100 100 100 3.7-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 512 from nnoeabs.peaks (8.21, 6.56, 111.23 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 58 + HE22 GLN 58 OK 100 100 100 100 1.7-1.7 1.7=100 H LYS 56 - HE22 GLN 58 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 513 from nnoeabs.peaks (6.56, 6.56, 111.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 58 + HE22 GLN 58 OK 100 100 - 100 Peak 514 from nnoeabs.peaks (8.10, 8.10, 119.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H MET 11 + H MET 11 OK 100 100 - 100 H LEU 30 + H LEU 30 OK 56 56 - 100 Peak 515 from nnoeabs.peaks (4.32, 8.10, 119.73 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 11 + H MET 11 OK 100 100 100 100 2.3-2.9 3.0=100 HA THR 13 - H MET 11 far 0 90 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 516 from nnoeabs.peaks (1.89, 8.10, 119.73 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + H MET 11 OK 98 100 100 98 2.3-3.9 4.0=92, 3.0/519=49...(6) HB3 MET 11 + H MET 11 OK 98 100 100 98 2.2-4.0 4.0=92, 3.0/519=49...(6) HG3 PRO 19 - H MET 11 far 0 65 0 - 5.3-9.4 Violated in 0 structures by 0.00 A. Peak 517 from nnoeabs.peaks (1.89, 8.10, 119.73 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + H MET 11 OK 98 100 100 98 2.2-4.0 4.0=92, 3.0/519=49...(6) HB2 MET 11 + H MET 11 OK 98 100 100 98 2.3-3.9 4.0=92, 3.0/519=49...(6) HG3 PRO 19 - H MET 11 far 0 71 0 - 5.3-9.4 Violated in 0 structures by 0.00 A. Peak 518 from nnoeabs.peaks (2.31, 8.10, 119.73 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + H MET 11 OK 100 100 100 100 3.1-4.9 5.0=100 Violated in 0 structures by 0.00 A. Peak 519 from nnoeabs.peaks (2.25, 8.10, 119.73 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: * HG3 MET 11 + H MET 11 OK 99 100 100 99 1.9-4.6 1146/3.0=78, 5.0=71...(8) Violated in 3 structures by 0.01 A. Peak 521 from nnoeabs.peaks (7.86, 7.86, 120.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + H LEU 12 OK 100 100 - 100 Peak 522 from nnoeabs.peaks (4.61, 7.86, 120.41 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + H LEU 12 OK 100 100 100 100 2.7-2.9 3.0=100 HA HIS 10 - H LEU 12 poor 11 71 35 45 3.6-6.5 3.6/951=42, 1181/525=3 Violated in 0 structures by 0.00 A. Peak 523 from nnoeabs.peaks (1.60, 7.86, 120.41 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.98: * HB2 LEU 12 + H LEU 12 OK 98 100 100 98 2.2-3.6 4.0=67, 1.8/524=59...(9) HG LEU 87 - H LEU 12 far 0 97 0 - 5.6-28.1 HG LEU 73 - H LEU 12 far 0 83 0 - 5.8-8.9 HB2 LEU 87 - H LEU 12 far 0 100 0 - 7.4-29.3 HD2 LYS 14 - H LEU 12 far 0 92 0 - 7.8-10.7 HD3 LYS 14 - H LEU 12 far 0 90 0 - 8.6-11.7 HG LEU 85 - H LEU 12 far 0 99 0 - 8.7-26.7 Violated in 4 structures by 0.02 A. Peak 524 from nnoeabs.peaks (1.38, 7.86, 120.41 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 12 + H LEU 12 OK 99 100 100 99 2.1-3.9 4.0=99 QB ALA 69 - H LEU 12 far 0 98 0 - 4.9-7.3 QB ALA 89 - H LEU 12 far 0 83 0 - 4.9-27.0 Violated in 0 structures by 0.00 A. Peak 525 from nnoeabs.peaks (1.46, 7.86, 120.41 ppm; 4.20 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 12 + H LEU 12 OK 100 100 100 100 2.3-4.2 3.0/523=74, 2.1/526=67...(8) HB3 LEU 76 - H LEU 12 far 0 100 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 526 from nnoeabs.peaks (0.74, 7.86, 120.41 ppm; 4.43 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + H LEU 12 OK 100 100 100 100 1.8-4.3 4.6=89, 2.1/525=78...(10) QG2 VAL 20 - H LEU 12 far 0 90 0 - 7.8-10.3 QG1 VAL 20 - H LEU 12 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 527 from nnoeabs.peaks (0.66, 7.86, 120.41 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + H LEU 12 OK 100 100 100 100 1.8-4.5 1194=100, 1195/3.0=86...(7) Violated in 0 structures by 0.00 A. Peak 528 from nnoeabs.peaks (8.44, 8.44, 110.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + H THR 13 OK 100 100 - 100 Peak 529 from nnoeabs.peaks (4.33, 8.44, 110.79 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 13 + H THR 13 OK 100 100 100 100 2.7-2.9 3.0=100 HA MET 11 - H THR 13 far 5 90 5 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 530 from nnoeabs.peaks (4.48, 8.44, 110.79 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 13 + H THR 13 OK 100 100 100 100 2.7-3.9 4.0=100 HA LYS 17 - H THR 13 poor 18 60 40 74 4.8-7.1 3.0/4313=73 Violated in 0 structures by 0.00 A. Peak 531 from nnoeabs.peaks (1.10, 8.44, 110.79 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 13 + H THR 13 OK 100 100 100 100 1.9-2.9 1209=100, 1210/3.0=65...(10) HG3 LYS 14 - H THR 13 far 0 100 0 - 5.8-8.5 QG1 VAL 66 - H THR 13 far 0 93 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 532 from nnoeabs.peaks (8.88, 8.88, 121.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 14 + H LYS 14 OK 100 100 - 100 Peak 533 from nnoeabs.peaks (4.10, 8.88, 121.79 ppm; 5.90 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 14 + H LYS 14 OK 100 100 100 100 2.7-2.9 3.0=100 HB THR 83 - H LYS 14 far 11 73 15 - 5.1-16.9 HA LYS 91 - H LYS 14 far 0 100 0 - 9.6-33.4 Violated in 0 structures by 0.00 A. Peak 534 from nnoeabs.peaks (1.65, 8.88, 121.79 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 14 + H LYS 14 OK 100 100 100 100 2.1-3.6 4.0=100 HB3 LYS 14 + H LYS 14 OK 100 100 100 100 2.4-3.7 4.0=100 HG LEU 73 - H LYS 14 far 3 63 5 - 4.8-8.5 HB3 LEU 73 - H LYS 14 far 0 71 0 - 6.0-10.4 HD2 LYS 91 - H LYS 14 far 0 98 0 - 8.3-34.7 HD3 LYS 91 - H LYS 14 far 0 97 0 - 8.8-36.0 Violated in 0 structures by 0.00 A. Peak 535 from nnoeabs.peaks (1.65, 8.88, 121.79 ppm; 4.64 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 14 + H LYS 14 OK 100 100 100 100 2.1-3.6 4.0=100 * HB3 LYS 14 + H LYS 14 OK 100 100 100 100 2.4-3.7 4.0=100 HG LEU 73 - H LYS 14 far 3 63 5 - 4.8-8.5 HB3 LEU 73 - H LYS 14 far 0 71 0 - 6.0-10.4 HD2 LYS 91 - H LYS 14 far 0 98 0 - 8.3-34.7 HD3 LYS 91 - H LYS 14 far 0 97 0 - 8.8-36.0 Violated in 0 structures by 0.00 A. Peak 536 from nnoeabs.peaks (1.20, 8.88, 121.79 ppm; 6.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 14 + H LYS 14 OK 100 100 100 100 2.3-5.2 4.9=100 QG2 THR 83 - H LYS 14 lone 1 97 30 3 4.8-15.2 HG3 LYS 26 - H LYS 14 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 537 from nnoeabs.peaks (1.10, 8.88, 121.79 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 14 + H LYS 14 OK 100 100 100 100 2.8-4.6 4.9=100 QG2 THR 13 + H LYS 14 OK 100 100 100 100 1.8-3.7 4.1=100 QG1 VAL 66 - H LYS 14 far 0 87 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 542 from nnoeabs.peaks (7.93, 7.93, 116.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 15 + H HIS 15 OK 100 100 - 100 Peak 543 from nnoeabs.peaks (4.72, 7.93, 116.56 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 15 + H HIS 15 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 544 from nnoeabs.peaks (3.33, 7.93, 116.56 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + H HIS 15 OK 100 100 100 100 2.1-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 545 from nnoeabs.peaks (2.96, 7.93, 116.56 ppm; 5.44 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 15 + H HIS 15 OK 100 100 100 100 2.4-4.0 3.8=100 HE3 LYS 91 - H HIS 15 far 5 100 5 - 5.5-35.8 HE2 LYS 91 - H HIS 15 far 0 100 0 - 6.1-37.0 Violated in 0 structures by 0.00 A. Peak 547 from nnoeabs.peaks (8.29, 8.29, 108.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 16 + H GLY 16 OK 100 100 - 100 Peak 548 from nnoeabs.peaks (3.67, 8.29, 108.56 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 16 + H GLY 16 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 84 - H GLY 16 far 0 100 0 - 8.0-19.6 Violated in 0 structures by 0.00 A. Peak 549 from nnoeabs.peaks (3.97, 8.29, 108.56 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 16 + H GLY 16 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 19 - H GLY 16 far 0 92 0 - 5.7-10.4 Violated in 0 structures by 0.00 A. Peak 550 from nnoeabs.peaks (7.60, 7.60, 118.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 17 + H LYS 17 OK 100 100 - 100 Peak 551 from nnoeabs.peaks (4.45, 7.60, 118.49 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 17 + H LYS 17 OK 100 100 100 100 2.3-2.9 3.0=100 HB THR 13 - H LYS 17 far 6 60 10 - 4.3-8.3 Violated in 0 structures by 0.00 A. Peak 552 from nnoeabs.peaks (1.72, 7.60, 118.49 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 17 + H LYS 17 OK 99 100 100 99 2.5-4.0 4.0=80, 2.9/1359=49...(13) * HB2 LYS 17 + H LYS 17 OK 99 100 100 99 2.1-3.3 4.0=80, 2.9/1359=49...(13) Violated in 0 structures by 0.00 A. Peak 553 from nnoeabs.peaks (1.72, 7.60, 118.49 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 17 + H LYS 17 OK 99 100 100 99 2.5-4.0 4.0=80, 2.9/1359=49...(13) HB2 LYS 17 + H LYS 17 OK 99 100 100 99 2.1-3.3 4.0=80, 2.9/1359=49...(13) Violated in 0 structures by 0.00 A. Peak 554 from nnoeabs.peaks (1.24, 7.60, 118.49 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 17 + H LYS 17 OK 100 100 100 100 3.0-4.4 1359=100, 1333/3.0=75...(17) QG2 THR 83 - H LYS 17 far 0 68 0 - 7.1-16.6 HB3 LEU 23 - H LYS 17 far 0 81 0 - 9.9-12.0 Violated in 1 structures by 0.01 A. Peak 555 from nnoeabs.peaks (1.27, 7.60, 118.49 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 17 + H LYS 17 OK 100 100 100 100 2.8-4.5 1.8/1359=78, 1334/3.0=74...(16) HB3 LEU 23 - H LYS 17 far 0 97 0 - 9.9-12.0 Violated in 4 structures by 0.02 A. Peak 556 from nnoeabs.peaks (1.51, 7.60, 118.49 ppm; 5.65 A increased from 5.31 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 17 + H LYS 17 OK 100 100 100 100 4.8-6.1 3.0/1359=91, 3.0/555=91...(21) HD3 LYS 17 + H LYS 17 OK 100 100 100 100 4.9-5.9 3.0/1359=91, 3.0/555=91...(20) QB ALA 72 - H LYS 17 far 0 90 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 557 from nnoeabs.peaks (1.51, 7.60, 118.49 ppm; 5.65 A increased from 5.31 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 17 + H LYS 17 OK 100 100 100 100 4.8-6.1 3.0/1359=91, 3.0/555=91...(21) * HD3 LYS 17 + H LYS 17 OK 100 100 100 100 4.9-5.9 3.0/1359=91, 3.0/555=91...(20) QB ALA 72 - H LYS 17 far 0 90 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 560 from nnoeabs.peaks (8.78, 8.78, 121.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ASN 18 + H ASN 18 OK 100 100 - 100 H PHE 57 + H PHE 57 OK 47 47 - 100 Peak 561 from nnoeabs.peaks (4.85, 8.78, 121.13 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HA ASN 18 + H ASN 18 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 562 from nnoeabs.peaks (2.86, 8.78, 121.13 ppm; 3.60 A increased from 3.20 A): 2 out of 7 assignments used, quality = 0.99: HB3 ASN 18 + H ASN 18 OK 93 100 100 93 2.6-4.0 3.9=76, 1.8/1425=34...(11) * HB2 ASN 18 + H ASN 18 OK 93 100 100 93 2.1-4.0 3.9=76, 1.8/1431=34...(11) HE2 LYS 17 - H ASN 18 far 0 95 0 - 5.2-7.4 HE3 LYS 17 - H ASN 18 far 0 100 0 - 5.8-7.6 HB3 TYR 32 - H PHE 57 far 0 55 0 - 9.0-9.2 HB3 ASN 24 - H ASN 18 far 0 100 0 - 9.5-10.7 HE2 LYS 65 - H ASN 18 far 0 78 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 563 from nnoeabs.peaks (2.86, 8.78, 121.13 ppm; 3.60 A increased from 3.20 A): 2 out of 7 assignments used, quality = 0.99: * HB3 ASN 18 + H ASN 18 OK 93 100 100 93 2.6-4.0 3.9=76, 1.8/1425=34...(11) HB2 ASN 18 + H ASN 18 OK 93 100 100 93 2.1-4.0 3.9=76, 1.8/1431=34...(11) HE2 LYS 17 - H ASN 18 far 0 93 0 - 5.2-7.4 HE3 LYS 17 - H ASN 18 far 0 100 0 - 5.8-7.6 HB3 TYR 32 - H PHE 57 far 0 54 0 - 9.0-9.2 HB3 ASN 24 - H ASN 18 far 0 100 0 - 9.5-10.7 HE2 LYS 65 - H ASN 18 far 0 81 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 565 from nnoeabs.peaks (7.12, 8.78, 121.13 ppm; 6.20 A increased from 5.53 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 18 + H ASN 18 OK 100 100 100 100 4.3-6.3 5.7=100 H MET 21 + H ASN 18 OK 98 100 100 98 5.1-6.3 6.1/4319=59, 4429/3.9=49...(7) Violated in 0 structures by 0.00 A. Peak 566 from nnoeabs.peaks (7.59, 7.59, 116.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 20 + H VAL 20 OK 100 100 - 100 Peak 567 from nnoeabs.peaks (3.38, 7.59, 116.61 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + H VAL 20 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 568 from nnoeabs.peaks (1.94, 7.59, 116.61 ppm; 2.89 A): 2 out of 5 assignments used, quality = 0.99: * HB VAL 20 + H VAL 20 OK 98 100 100 98 2.2-2.3 1491=72, 2.1/570=61...(13) HG2 PRO 19 + H VAL 20 OK 69 78 100 89 2.1-2.4 1.8/56=37, 2.3/58=35...(10) HB3 GLU 22 - H VAL 20 far 0 100 0 - 5.3-6.8 HB2 LEU 76 - H VAL 20 far 0 99 0 - 7.5-7.9 QE MET 48 - H VAL 20 far 0 99 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 569 from nnoeabs.peaks (0.74, 7.59, 116.61 ppm; 2.88 A): 1 out of 5 assignments used, quality = 0.89: QG2 VAL 20 + H VAL 20 OK 89 90 100 98 2.7-2.9 1501=63, 2.1/1491=52...(17) ! QG1 VAL 20 - H VAL 20 far 0 100 0 - 3.6-3.7 QD1 LEU 12 - H VAL 20 far 0 100 0 - 5.1-7.9 QD1 LEU 30 - H VAL 20 far 0 73 0 - 7.2-7.6 HG2 LYS 26 - H VAL 20 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 570 from nnoeabs.peaks (0.73, 7.59, 116.61 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.98: * QG2 VAL 20 + H VAL 20 OK 98 100 100 98 2.7-2.9 1501=66, 2.1/1491=50...(17) QG1 VAL 20 - H VAL 20 far 0 90 0 - 3.6-3.7 QD1 LEU 12 - H VAL 20 far 0 90 0 - 5.1-7.9 QD2 LEU 76 - H VAL 20 far 0 93 0 - 6.7-7.0 HG2 LYS 26 - H VAL 20 far 0 87 0 - 8.8-9.5 Violated in 1 structures by 0.00 A. Peak 571 from nnoeabs.peaks (7.12, 7.12, 119.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 21 + H MET 21 OK 100 100 - 100 Peak 572 from nnoeabs.peaks (4.14, 7.12, 119.06 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + H MET 21 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 573 from nnoeabs.peaks (2.06, 7.12, 119.06 ppm; 3.79 A increased from 3.19 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 21 + H MET 21 OK 100 100 100 100 3.6-3.6 1513=100, 1.8/574=82...(12) QE MET 21 + H MET 21 OK 100 100 100 100 3.2-3.8 1544/574=66, 3.4/1527=57...(16) HG2 GLU 22 - H MET 21 far 0 98 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 574 from nnoeabs.peaks (2.15, 7.12, 119.06 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 21 + H MET 21 OK 100 100 100 100 2.6-2.7 1520=90, 1.8/1513=66...(15) Violated in 0 structures by 0.00 A. Peak 575 from nnoeabs.peaks (2.63, 7.12, 119.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + H MET 21 OK 100 100 100 100 1.9-2.3 1527=100, 1.8/1534=82...(17) Violated in 0 structures by 0.00 A. Peak 576 from nnoeabs.peaks (2.46, 7.12, 119.06 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 21 + H MET 21 OK 100 100 100 100 2.9-3.1 1534=100, 1.8/1527=85...(15) HG3 GLU 25 - H MET 21 far 0 96 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 577 from nnoeabs.peaks (2.06, 7.12, 119.06 ppm; 3.79 A increased from 3.19 A): 2 out of 3 assignments used, quality = 1.00: HB2 MET 21 + H MET 21 OK 100 100 100 100 3.6-3.6 1513=100, 1.8/574=82...(12) * QE MET 21 + H MET 21 OK 100 100 100 100 3.2-3.8 1544/574=66, 3.4/1527=57...(16) HG2 GLU 22 - H MET 21 far 0 97 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 578 from nnoeabs.peaks (8.23, 8.23, 120.42 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H GLU 22 + H GLU 22 OK 100 100 - 100 H ASP 88 + H ASP 88 OK 66 66 - 100 H LYS 56 + H LYS 56 OK 22 22 - 100 Peak 579 from nnoeabs.peaks (3.89, 8.23, 120.42 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 22 + H GLU 22 OK 100 100 100 100 2.7-2.8 3.0=100 HA ALA 69 - H GLU 22 far 0 81 0 - 6.9-7.2 HA LEU 73 - H GLU 22 far 0 76 0 - 7.2-8.5 HA GLU 22 - H ASP 88 far 0 81 0 - 8.7-30.7 Violated in 0 structures by 0.00 A. Peak 580 from nnoeabs.peaks (1.84, 8.23, 120.42 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 22 + H GLU 22 OK 100 100 100 100 2.1-3.4 1.8/581=75, 1554=70...(13) HG3 PRO 19 - H GLU 22 far 0 71 0 - 6.8-7.1 HB2 GLU 49 - H LYS 56 far 0 47 0 - 7.8-8.3 HB3 PRO 84 - H ASP 88 far 0 73 0 - 8.5-12.6 HB3 LYS 78 - H LYS 56 far 0 24 0 - 8.6-9.0 HB2 GLU 22 - H ASP 88 far 0 81 0 - 9.7-29.5 Violated in 1 structures by 0.00 A. Peak 581 from nnoeabs.peaks (1.94, 8.23, 120.42 ppm; 3.19 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLU 22 + H GLU 22 OK 100 100 100 100 2.1-3.3 1560=91, 1.8/580=65...(13) HB2 GLU 51 - H LYS 56 far 0 27 0 - 4.6-4.9 HB VAL 20 - H GLU 22 far 0 100 0 - 4.9-5.1 HG3 GLU 49 - H LYS 56 far 0 38 0 - 5.6-6.0 HG2 PRO 19 - H GLU 22 far 0 89 0 - 5.9-6.2 HD2 LYS 78 - H LYS 56 far 0 31 0 - 7.6-10.1 HB3 GLU 22 - H ASP 88 far 0 81 0 - 8.0-29.2 HB2 LEU 76 - H GLU 22 far 0 100 0 - 8.1-8.4 HB2 GLN 58 - H LYS 56 far 0 36 0 - 8.1-8.4 HG3 PRO 84 - H ASP 88 far 0 79 0 - 8.3-12.7 HB2 GLU 77 - H ASP 88 far 0 67 0 - 8.5-22.1 Violated in 1 structures by 0.01 A. Peak 582 from nnoeabs.peaks (2.07, 8.23, 120.42 ppm; 3.82 A increased from 3.21 A): 2 out of 10 assignments used, quality = 1.00: HB2 MET 21 + H GLU 22 OK 98 98 100 100 3.6-3.8 3842=85, 1.8/67=83...(8) QE MET 21 + H GLU 22 OK 95 97 100 98 3.5-4.3 1544/67=65, 3.4/3844=44...(9) ! HG2 GLU 22 - H GLU 22 poor 20 100 20 100 4.1-4.5 1569/581=70, 1.8/583=69...(11) HG3 GLN 55 - H LYS 56 far 0 22 0 - 4.4-5.1 HB3 GLU 25 - H GLU 22 far 0 63 0 - 7.0-7.2 HA ALA 75 - H LYS 56 far 0 39 0 - 7.7-7.9 HB3 GLU 25 - H ASP 88 far 0 44 0 - 7.8-31.8 HB3 GLU 77 - H ASP 88 far 0 81 0 - 8.0-21.4 HG2 GLU 22 - H ASP 88 far 0 81 0 - 8.1-27.5 HG3 GLU 33 - H LYS 56 far 0 46 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 583 from nnoeabs.peaks (2.12, 8.23, 120.42 ppm; 4.01 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 22 + H GLU 22 OK 100 100 100 100 3.1-4.0 1572=89, 3.0/581=74...(11) HB3 GLU 25 - H GLU 22 far 0 76 0 - 7.0-7.2 HB3 GLU 25 - H ASP 88 far 0 54 0 - 7.8-31.8 HG3 GLU 22 - H ASP 88 far 0 81 0 - 9.7-27.7 Violated in 3 structures by 0.00 A. Peak 584 from nnoeabs.peaks (8.38, 8.38, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + H LEU 23 OK 100 100 - 100 Peak 585 from nnoeabs.peaks (3.93, 8.38, 119.18 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 23 + H LEU 23 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 73 - H LEU 23 far 0 85 0 - 5.5-6.6 HA ALA 72 - H LEU 23 far 0 57 0 - 6.2-6.4 HA LEU 76 - H LEU 23 far 0 98 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 586 from nnoeabs.peaks (2.02, 8.38, 119.18 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 23 + H LEU 23 OK 99 100 100 99 2.4-2.6 1.8/587=66, 3.9=52...(18) HB2 GLU 25 - H LEU 23 far 0 76 0 - 5.2-5.9 HE3 LYS 68 - H LEU 23 far 0 60 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 587 from nnoeabs.peaks (1.26, 8.38, 119.18 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 23 + H LEU 23 OK 100 100 100 100 2.4-2.6 1.8/586=73, 3.9=57...(18) HG2 LYS 17 - H LEU 23 far 0 81 0 - 5.5-9.6 HG3 LYS 17 - H LEU 23 far 0 97 0 - 6.0-9.7 HB2 LEU 79 - H LEU 23 far 0 99 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 588 from nnoeabs.peaks (1.61, 8.38, 119.18 ppm; 4.50 A increased from 4.23 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 23 + H LEU 23 OK 100 100 100 100 4.4-4.5 3.0/586=86, 3.0/587=85...(12) HG LEU 73 - H LEU 23 far 0 99 0 - 6.8-9.2 HD3 LYS 14 - H LEU 23 far 0 63 0 - 8.0-15.0 HB2 LEU 12 - H LEU 23 far 0 96 0 - 8.3-11.7 HD2 LYS 14 - H LEU 23 far 0 65 0 - 8.3-14.7 HG LEU 85 - H LEU 23 far 0 99 0 - 9.1-24.3 Violated in 1 structures by 0.00 A. Peak 589 from nnoeabs.peaks (0.91, 8.38, 119.18 ppm; 4.27 A increased from 3.42 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 23 + H LEU 23 OK 100 100 100 100 4.1-4.2 1606=99, 3.1/586=79...(17) HD3 LYS 26 - H LEU 23 far 0 92 0 - 5.6-6.1 QG2 VAL 52 - H LEU 23 far 0 68 0 - 6.2-6.7 QD1 LEU 85 - H LEU 23 far 0 76 0 - 7.9-18.8 HB3 LEU 30 - H LEU 23 far 0 92 0 - 8.1-8.3 QD1 LEU 87 - H LEU 23 far 0 83 0 - 8.6-19.5 Violated in 0 structures by 0.00 A. Peak 590 from nnoeabs.peaks (0.79, 8.38, 119.18 ppm; 4.15 A increased from 3.69 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 23 + H LEU 23 OK 100 100 100 100 4.0-4.2 1613=93, 1584/3.0=83...(13) QD1 LEU 30 - H LEU 23 far 0 87 0 - 4.8-5.0 QD1 LEU 73 - H LEU 23 far 0 96 0 - 7.7-8.0 Violated in 2 structures by 0.00 A. Peak 591 from nnoeabs.peaks (7.74, 7.74, 116.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + H ASN 24 OK 100 100 - 100 Peak 592 from nnoeabs.peaks (4.63, 7.74, 116.98 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 24 + H ASN 24 OK 100 100 100 100 2.8-2.9 2.9=100 HA ARG 27 - H ASN 24 far 0 97 0 - 7.7-7.8 HA LYS 31 - H ASN 24 far 0 57 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 593 from nnoeabs.peaks (2.92, 7.74, 116.98 ppm; 3.28 A increased from 3.09 A): 1 out of 2 assignments used, quality = 0.99: * HB2 ASN 24 + H ASN 24 OK 99 100 100 99 3.2-3.3 1.8/594=78, 3.7=70...(7) HE2 LYS 14 - H ASN 24 far 0 98 0 - 9.4-18.4 Violated in 0 structures by 0.00 A. Peak 594 from nnoeabs.peaks (2.86, 7.74, 116.98 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.95: * HB3 ASN 24 + H ASN 24 OK 95 100 100 95 2.1-2.1 1.8/593=60, 3.7=54...(10) HE2 LYS 17 - H ASN 24 far 0 97 0 - 5.6-11.3 HE3 LYS 17 - H ASN 24 far 0 100 0 - 7.1-11.5 HB3 ASN 18 - H ASN 24 far 0 100 0 - 7.2-7.8 HB2 ASN 18 - H ASN 24 far 0 100 0 - 8.1-9.2 HB3 TYR 32 - H ASN 24 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 596 from nnoeabs.peaks (6.98, 7.74, 116.98 ppm; 5.78 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 24 + H ASN 24 OK 100 100 100 100 5.0-5.2 5.4=100 Violated in 0 structures by 0.00 A. Peak 597 from nnoeabs.peaks (7.36, 7.36, 115.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 25 + H GLU 25 OK 100 100 - 100 Peak 598 from nnoeabs.peaks (3.97, 7.36, 115.27 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 25 + H GLU 25 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 19 - H GLU 25 far 0 92 0 - 6.9-7.1 HA ALA 72 - H GLU 25 far 0 97 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 599 from nnoeabs.peaks (1.99, 7.36, 115.27 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLU 25 + H GLU 25 OK 99 100 100 99 2.3-2.9 1644=75, 1.8/1650=58...(10) HB2 LEU 23 - H GLU 25 far 0 76 0 - 4.8-4.9 HB2 PRO 19 - H GLU 25 far 0 95 0 - 8.4-8.6 HB3 PRO 19 - H GLU 25 far 0 98 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 600 from nnoeabs.peaks (2.10, 7.36, 115.27 ppm; 3.74 A increased from 3.00 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 25 + H GLU 25 OK 100 100 100 100 3.5-3.6 1650=100, 1.8/599=87...(11) HG2 GLU 22 - H GLU 25 far 0 63 0 - 4.6-4.8 HG3 GLU 22 - H GLU 25 far 0 76 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 601 from nnoeabs.peaks (2.22, 7.36, 115.27 ppm; 3.65 A increased from 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 25 + H GLU 25 OK 100 100 100 100 2.5-3.9 1656=94, 1.8/602=78...(8) Violated in 3 structures by 0.04 A. Peak 602 from nnoeabs.peaks (2.44, 7.36, 115.27 ppm; 3.46 A increased from 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + H GLU 25 OK 100 100 100 100 2.1-3.3 1662=87, 1.8/601=67...(12) HG3 MET 21 - H GLU 25 far 0 96 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 603 from nnoeabs.peaks (7.27, 7.27, 116.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + H LYS 26 OK 100 100 - 100 Peak 604 from nnoeabs.peaks (4.10, 7.27, 116.25 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 26 + H LYS 26 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from nnoeabs.peaks (1.31, 7.27, 116.25 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + H LYS 26 OK 100 100 100 100 3.6-3.6 1.8/606=87, 4.0=83...(14) Violated in 0 structures by 0.00 A. Peak 606 from nnoeabs.peaks (1.52, 7.27, 116.25 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 26 + H LYS 26 OK 100 100 100 100 2.6-2.7 1688=56, 1.8/605=55...(19) HG LEU 30 - H LYS 26 far 0 78 0 - 6.3-6.8 HD3 LYS 17 - H LYS 26 far 0 98 0 - 6.7-10.4 QB ALA 72 - H LYS 26 far 0 71 0 - 6.8-7.1 HG3 ARG 27 - H LYS 26 far 0 100 0 - 6.9-7.0 HB2 LEU 85 - H LYS 26 far 0 100 0 - 7.6-24.7 HD2 LYS 17 - H LYS 26 far 0 98 0 - 7.9-10.0 HB3 LEU 87 - H LYS 26 far 0 93 0 - 9.2-26.9 Violated in 0 structures by 0.00 A. Peak 607 from nnoeabs.peaks (0.75, 7.27, 116.25 ppm; 3.57 A increased from 3.36 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 26 + H LYS 26 OK 100 100 100 100 1.9-3.6 1.8/608=72, 1698=69...(21) QD1 LEU 30 - H LYS 26 far 0 78 0 - 4.2-4.4 QD1 LEU 79 - H LYS 26 far 0 97 0 - 7.8-8.4 QG1 VAL 20 - H LYS 26 far 0 100 0 - 8.0-8.2 QG2 VAL 20 - H LYS 26 far 0 87 0 - 9.1-9.3 Violated in 3 structures by 0.00 A. Peak 608 from nnoeabs.peaks (1.21, 7.27, 116.25 ppm; 3.58 A increased from 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + H LYS 26 OK 100 100 100 100 1.9-3.5 1708=81, 1.8/607=73...(18) QG2 THR 83 - H LYS 26 far 0 99 0 - 7.4-15.1 Violated in 0 structures by 0.00 A. Peak 609 from nnoeabs.peaks (0.85, 7.27, 116.25 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 26 + H LYS 26 OK 100 100 100 100 3.3-4.2 1.8/610=77, 3.0/607=67...(22) QD2 LEU 30 - H LYS 26 far 0 85 0 - 5.8-6.0 QD2 LEU 85 - H LYS 26 far 0 95 0 - 6.0-21.3 QD2 LEU 87 - H LYS 26 far 0 99 0 - 7.2-22.7 QB ALA 75 - H LYS 26 far 0 85 0 - 7.3-7.7 QD2 LEU 73 - H LYS 26 far 0 97 0 - 9.0-10.5 Violated in 3 structures by 0.02 A. Peak 610 from nnoeabs.peaks (0.90, 7.27, 116.25 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 26 + H LYS 26 OK 100 100 100 100 3.1-4.0 1.8/609=73, 3.0/607=64...(21) QD1 LEU 76 - H LYS 26 far 0 89 0 - 5.3-5.6 QD2 LEU 30 - H LYS 26 far 0 60 0 - 5.8-6.0 QD2 LEU 23 - H LYS 26 far 0 92 0 - 5.8-6.0 QD1 LEU 85 - H LYS 26 far 0 99 0 - 5.9-19.8 QD1 LEU 87 - H LYS 26 far 0 100 0 - 6.4-20.3 QB ALA 75 - H LYS 26 far 0 60 0 - 7.3-7.7 HB3 LEU 30 - H LYS 26 far 0 100 0 - 8.1-8.6 Violated in 3 structures by 0.01 A. Peak 611 from nnoeabs.peaks (2.52, 7.27, 116.25 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + H LYS 26 OK 100 100 100 100 5.0-5.3 3.0/610=90, 3.0/609=89...(19) HE3 LYS 26 + H LYS 26 OK 100 100 100 100 4.8-5.6 3.0/610=90, 3.0/609=89...(19) Violated in 0 structures by 0.00 A. Peak 612 from nnoeabs.peaks (2.52, 7.27, 116.25 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + H LYS 26 OK 100 100 100 100 4.8-5.6 3.0/610=90, 3.0/609=89...(19) HE2 LYS 26 + H LYS 26 OK 100 100 100 100 5.0-5.3 3.0/610=90, 3.0/609=89...(19) Violated in 0 structures by 0.00 A. Peak 613 from nnoeabs.peaks (8.16, 8.16, 120.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + H ARG 27 OK 100 100 - 100 Peak 614 from nnoeabs.peaks (4.62, 8.16, 120.88 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 27 + H ARG 27 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASN 24 - H ARG 27 far 10 97 10 - 3.8-4.0 Violated in 0 structures by 0.00 A. Peak 615 from nnoeabs.peaks (1.77, 8.16, 120.88 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 27 + H ARG 27 OK 100 100 100 100 2.5-2.6 1.8/616=67, 4.0=64...(17) HB3 ARG 28 - H ARG 27 far 0 98 0 - 5.6-7.0 HB2 ARG 28 - H ARG 27 far 0 97 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 616 from nnoeabs.peaks (1.70, 8.16, 120.88 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 27 + H ARG 27 OK 100 100 100 100 3.4-3.5 1.8/615=78, 4.0=74...(15) HB2 LEU 30 - H ARG 27 far 0 99 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 617 from nnoeabs.peaks (1.42, 8.16, 120.88 ppm; 4.27 A increased from 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + H ARG 27 OK 100 100 100 100 4.0-4.1 2.9/615=77, 2.9/616=74...(13) Violated in 0 structures by 0.00 A. Peak 618 from nnoeabs.peaks (1.52, 8.16, 120.88 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.96: HB3 LYS 26 + H ARG 27 OK 96 100 100 96 2.5-2.6 606/96=52, 1.8/98=49...(10) HG LEU 30 - H ARG 27 far 0 78 0 - 4.4-4.8 ! HG3 ARG 27 - H ARG 27 far 0 100 0 - 4.6-4.7 QB ALA 72 - H ARG 27 far 0 71 0 - 6.8-7.3 HB2 LEU 85 - H ARG 27 far 0 100 0 - 7.1-25.0 HD3 LYS 17 - H ARG 27 far 0 98 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 619 from nnoeabs.peaks (3.18, 8.16, 120.88 ppm; 5.59 A increased from 5.26 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 27 + H ARG 27 OK 100 100 100 100 5.3-5.4 1799/3.0=94, 3.5/615=94...(14) HD2 ARG 28 - H ARG 27 poor 15 76 20 - 5.7-8.6 HD3 ARG 28 - H ARG 27 poor 15 73 20 - 5.4-8.6 HB2 PHE 80 - H ARG 27 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 620 from nnoeabs.peaks (3.59, 8.16, 120.88 ppm; 5.24 A increased from 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + H ARG 27 OK 100 100 100 100 5.0-5.1 1765/3.0=91, 3.5/615=89...(13) Violated in 0 structures by 0.00 A. Peak 621 from nnoeabs.peaks (8.35, 8.35, 122.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + H ARG 28 OK 100 100 - 100 Peak 622 from nnoeabs.peaks (4.41, 8.35, 122.42 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 28 + H ARG 28 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from nnoeabs.peaks (1.79, 8.35, 122.42 ppm; 3.02 A increased from 2.84 A): 1 out of 5 assignments used, quality = 0.74: HB3 ARG 28 + H ARG 28 OK 74 83 100 90 2.7-3.3 4.0=43, 1.8/1822=32...(9) ! HB2 ARG 28 - H ARG 28 far 5 100 5 - 2.2-3.8 HB2 ARG 27 - H ARG 28 far 0 97 0 - 4.2-4.3 HG2 GLU 51 - H ARG 28 far 0 81 0 - 8.8-9.5 HG LEU 76 - H ARG 28 far 0 81 0 - 10.0-10.5 Violated in 3 structures by 0.02 A. Peak 624 from nnoeabs.peaks (1.77, 8.35, 122.42 ppm; 3.08 A increased from 2.74 A): 1 out of 3 assignments used, quality = 0.91: * HB3 ARG 28 + H ARG 28 OK 91 100 100 91 2.7-3.3 4.0=46, 1.8/1822=33...(9) HB2 ARG 28 - H ARG 28 far 4 83 5 - 2.2-3.8 HB2 ARG 27 - H ARG 28 far 0 98 0 - 4.2-4.3 Violated in 2 structures by 0.02 A. Peak 625 from nnoeabs.peaks (1.66, 8.35, 122.42 ppm; 3.39 A increased from 3.01 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 28 + H ARG 28 OK 98 100 100 98 1.9-3.8 3.0/623=59, 1838=49...(11) * HG2 ARG 28 + H ARG 28 OK 93 100 95 98 2.5-4.7 3.0/623=59, 1838=47...(11) Violated in 1 structures by 0.01 A. Peak 626 from nnoeabs.peaks (1.66, 8.35, 122.42 ppm; 3.39 A increased from 3.01 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 28 + H ARG 28 OK 98 100 100 98 1.9-3.8 3.0/623=59, 1846=49...(11) HG2 ARG 28 + H ARG 28 OK 93 100 95 98 2.5-4.7 3.0/623=59, 1838=47...(11) HB2 LEU 30 - H ARG 28 far 0 60 0 - 6.7-7.3 Violated in 1 structures by 0.01 A. Peak 627 from nnoeabs.peaks (3.16, 8.35, 122.42 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.94: HD2 ARG 27 + H ARG 28 OK 75 76 100 99 2.8-3.2 1.8/113=79, 3.5/109=69...(8) * HD2 ARG 28 + H ARG 28 OK 75 100 75 100 1.9-4.9 4.0/623=62, 1854=60...(10) Violated in 0 structures by 0.00 A. Peak 628 from nnoeabs.peaks (3.21, 8.35, 122.42 ppm; 4.01 A): 2 out of 2 assignments used, quality = 0.86: HD2 ARG 27 + H ARG 28 OK 73 73 100 99 2.8-3.2 1.8/113=75, 3.5/109=66...(8) * HD3 ARG 28 + H ARG 28 OK 50 100 50 100 2.7-4.9 4.0/623=59, 1863/3.0=55...(10) Violated in 0 structures by 0.00 A. Peak 629 from nnoeabs.peaks (8.59, 8.59, 108.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + H GLY 29 OK 100 100 - 100 Peak 630 from nnoeabs.peaks (3.83, 8.59, 108.95 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 29 + H GLY 29 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 631 from nnoeabs.peaks (3.87, 8.59, 108.95 ppm; 3.12 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 29 + H GLY 29 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 632 from nnoeabs.peaks (8.11, 8.11, 119.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 30 + H LEU 30 OK 100 100 - 100 H MET 11 + H MET 11 OK 56 56 - 100 Peak 633 from nnoeabs.peaks (4.22, 8.11, 119.36 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 30 + H LEU 30 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 53 - H LEU 30 far 0 96 0 - 7.1-7.5 HA LEU 87 - H MET 11 far 0 46 0 - 8.6-30.2 HA ALA 89 - H MET 11 far 0 32 0 - 9.8-32.1 Violated in 0 structures by 0.00 A. Peak 634 from nnoeabs.peaks (1.69, 8.11, 119.36 ppm; 3.12 A): 1 out of 9 assignments used, quality = 0.98: * HB2 LEU 30 + H LEU 30 OK 98 100 100 98 2.7-3.5 3.0/636=52, 4.0=46...(15) HB3 ARG 27 - H LEU 30 far 0 99 0 - 4.4-4.9 HG3 ARG 28 - H LEU 30 far 0 60 0 - 5.0-7.3 HB3 LYS 31 - H LEU 30 far 0 98 0 - 5.2-6.0 HB3 GLU 51 - H LEU 30 far 0 99 0 - 6.7-7.1 HD3 LYS 31 - H LEU 30 far 0 87 0 - 7.6-8.0 HB3 LEU 73 - H MET 11 far 0 43 0 - 8.9-12.1 HD2 LYS 31 - H LEU 30 far 0 83 0 - 8.9-9.3 HB3 LYS 17 - H MET 11 far 0 29 0 - 9.6-13.8 Violated in 1 structures by 0.02 A. Peak 635 from nnoeabs.peaks (0.90, 8.11, 119.36 ppm; 3.16 A): 2 out of 8 assignments used, quality = 0.98: * HB3 LEU 30 + H LEU 30 OK 94 100 95 99 2.9-3.8 1.8/634=70, 3.0/636=53...(16) QD2 LEU 30 + H LEU 30 OK 59 60 100 99 2.5-3.5 2.1/636=67, 2.1/637=49...(15) QD2 LEU 23 - H LEU 30 far 0 92 0 - 5.7-6.4 QD1 LEU 87 - H MET 11 far 0 59 0 - 6.2-26.7 QB ALA 75 - H LEU 30 far 0 60 0 - 7.5-7.8 QD1 LEU 76 - H MET 11 far 0 47 0 - 8.6-11.4 QD1 LEU 76 - H LEU 30 far 0 89 0 - 9.6-10.0 QD1 LEU 85 - H MET 11 far 0 57 0 - 9.9-23.9 Violated in 2 structures by 0.00 A. Peak 636 from nnoeabs.peaks (1.54, 8.11, 119.36 ppm; 2.99 A): 1 out of 7 assignments used, quality = 0.99: * HG LEU 30 + H LEU 30 OK 99 100 100 99 1.9-2.3 1897=60, 3.0/634=45...(14) HG3 ARG 27 - H LEU 30 far 0 78 0 - 6.6-7.3 HB3 LEU 87 - H MET 11 far 0 57 0 - 8.1-30.5 HB3 LYS 26 - H LEU 30 far 0 78 0 - 8.5-8.8 QB ALA 71 - H MET 11 far 0 43 0 - 9.3-13.6 QB ALA 71 - H LEU 30 far 0 83 0 - 9.9-10.3 HD2 LYS 56 - H LEU 30 far 0 99 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 637 from nnoeabs.peaks (0.77, 8.11, 119.36 ppm; 3.76 A increased from 3.54 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 30 + H LEU 30 OK 100 100 100 100 3.3-3.7 2.1/636=86, 1904=74...(14) QD1 LEU 12 - H MET 11 poor 7 37 20 - 3.0-6.2 QD1 LEU 73 - H MET 11 far 0 58 0 - 5.5-8.7 QD1 LEU 23 - H LEU 30 far 0 87 0 - 6.5-6.9 QG1 VAL 20 - H MET 11 far 0 37 0 - 6.7-13.1 QG1 VAL 20 - H LEU 30 far 0 73 0 - 8.6-9.1 HG2 LYS 26 - H LEU 30 far 0 78 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 638 from nnoeabs.peaks (0.87, 8.11, 119.36 ppm; 3.30 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 30 + H LEU 30 OK 100 100 100 100 2.5-3.5 2.1/636=72, 1911=66...(15) HB3 LEU 30 + H LEU 30 OK 60 60 100 100 2.9-3.8 1.8/634=75, 3.0/636=57...(16) QD2 LEU 87 - H MET 11 far 0 35 0 - 5.2-27.3 QD1 LEU 87 - H MET 11 far 0 37 0 - 6.2-26.7 QD2 LEU 73 - H MET 11 far 0 29 0 - 6.3-9.2 QB ALA 75 - H LEU 30 far 0 100 0 - 7.5-7.8 QD1 LEU 76 - H MET 11 far 0 54 0 - 8.6-11.4 QD1 LEU 76 - H LEU 30 far 0 96 0 - 9.6-10.0 QD1 LEU 85 - H MET 11 far 0 42 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 639 from nnoeabs.peaks (8.49, 8.49, 121.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + H LYS 31 OK 100 100 - 100 Peak 640 from nnoeabs.peaks (4.60, 8.49, 121.74 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 31 + H LYS 31 OK 100 100 100 100 2.8-2.8 3.0=100 HA ASN 24 - H LYS 31 far 0 57 0 - 6.0-6.8 HA ARG 27 - H LYS 31 far 0 83 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 641 from nnoeabs.peaks (1.79, 8.49, 121.74 ppm; 3.94 A increased from 3.32 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 31 + H LYS 31 OK 100 100 100 100 3.0-3.9 3.9=100 HG2 GLU 51 - H LYS 31 far 0 81 0 - 5.7-5.9 HG3 GLU 51 - H LYS 31 far 0 78 0 - 6.9-7.1 HB3 GLU 33 - H LYS 31 far 0 63 0 - 6.9-7.5 HB2 ARG 27 - H LYS 31 far 0 97 0 - 7.7-8.2 HB2 MET 48 - H LYS 31 far 0 99 0 - 8.5-8.8 HB2 ARG 28 - H LYS 31 far 0 100 0 - 8.8-10.0 HB3 ARG 28 - H LYS 31 far 0 83 0 - 9.0-10.5 QB ALA 74 - H LYS 31 far 0 97 0 - 9.5-9.7 HG LEU 76 - H LYS 31 far 0 81 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 642 from nnoeabs.peaks (1.70, 8.49, 121.74 ppm; 3.02 A): 2 out of 6 assignments used, quality = 0.97: HB2 LEU 30 + H LYS 31 OK 96 98 100 98 2.1-2.8 1.8/128=68, 3.0/126=51...(11) * HB3 LYS 31 + H LYS 31 OK 26 100 30 85 3.1-3.9 3.9=46, 3.0/643=33...(11) HB3 GLU 51 - H LYS 31 far 0 89 0 - 4.4-4.7 HD3 LYS 31 - H LYS 31 far 0 65 0 - 4.7-5.4 HD2 LYS 31 - H LYS 31 far 0 60 0 - 5.6-6.1 HB3 ARG 27 - H LYS 31 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 643 from nnoeabs.peaks (1.41, 8.49, 121.74 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.28: * HG2 LYS 31 + H LYS 31 OK 28 100 30 92 4.1-5.1 4.6=64, 136/969=36...(10) HD3 LYS 56 - H LYS 31 far 0 92 0 - 9.5-10.5 HG2 ARG 27 - H LYS 31 far 0 97 0 - 9.7-10.3 Violated in 20 structures by 0.77 A. Peak 644 from nnoeabs.peaks (1.30, 8.49, 121.74 ppm; 4.62 A increased from 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + H LYS 31 OK 100 100 100 100 4.0-5.0 4.6=100 HB VAL 50 + H LYS 31 OK 69 71 100 98 4.2-4.4 2.1/4602=89, 4.5/6067=48...(5) HG3 LYS 56 - H LYS 31 far 0 83 0 - 8.5-9.0 HB3 LYS 68 - H LYS 31 far 0 99 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 645 from nnoeabs.peaks (1.67, 8.49, 121.74 ppm; 3.02 A): 1 out of 8 assignments used, quality = 0.81: HB2 LEU 30 + H LYS 31 OK 81 83 100 98 2.1-2.8 1.8/128=68, 3.0/126=51...(11) HB3 LYS 31 - H LYS 31 poor 18 60 30 - 3.1-3.9 HB3 GLU 51 - H LYS 31 far 0 96 0 - 4.4-4.7 HD3 LYS 31 - H LYS 31 far 0 100 0 - 4.7-5.4 ! HD2 LYS 31 - H LYS 31 far 0 100 0 - 5.6-6.1 HB3 ARG 27 - H LYS 31 far 0 65 0 - 7.0-7.3 HG3 ARG 28 - H LYS 31 far 0 98 0 - 9.1-11.6 HG2 ARG 28 - H LYS 31 far 0 97 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 646 from nnoeabs.peaks (1.67, 8.49, 121.74 ppm; 3.02 A): 1 out of 8 assignments used, quality = 0.85: HB2 LEU 30 + H LYS 31 OK 85 87 100 98 2.1-2.8 1.8/128=68, 3.0/126=51...(11) HB3 LYS 31 - H LYS 31 poor 20 65 30 - 3.1-3.9 HB3 GLU 51 - H LYS 31 far 0 97 0 - 4.4-4.7 ! HD3 LYS 31 - H LYS 31 far 0 100 0 - 4.7-5.4 HD2 LYS 31 - H LYS 31 far 0 100 0 - 5.6-6.1 HB3 ARG 27 - H LYS 31 far 0 71 0 - 7.0-7.3 HG3 ARG 28 - H LYS 31 far 0 97 0 - 9.1-11.6 HG2 ARG 28 - H LYS 31 far 0 95 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 649 from nnoeabs.peaks (8.68, 8.68, 124.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + H TYR 32 OK 100 100 - 100 Peak 650 from nnoeabs.peaks (4.95, 8.68, 124.25 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 32 + H TYR 32 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 34 - H TYR 32 far 0 57 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 651 from nnoeabs.peaks (2.51, 8.68, 124.25 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: * HB2 TYR 32 + H TYR 32 OK 99 100 100 99 2.4-2.6 2.5/654=74, 2014=72...(8) HG2 MET 48 - H TYR 32 far 0 90 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 652 from nnoeabs.peaks (2.86, 8.68, 124.25 ppm; 3.91 A increased from 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 32 + H TYR 32 OK 100 100 100 100 3.7-3.8 2020=100, 2.5/654=84...(7) HB3 ASN 24 - H TYR 32 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 653 from nnoeabs.peaks (6.67, 8.68, 124.25 ppm; 4.95 A increased from 4.17 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + H TYR 32 OK 100 100 100 100 4.6-5.0 2.2/654=100, 4600=99...(7) Violated in 2 structures by 0.00 A. Peak 654 from nnoeabs.peaks (6.82, 8.68, 124.25 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.98: * QD TYR 32 + H TYR 32 OK 98 100 100 98 2.4-2.9 4596=76, 2.5/651=43...(13) Violated in 0 structures by 0.00 A. Peak 655 from nnoeabs.peaks (9.44, 9.44, 124.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 33 + H GLU 33 OK 100 100 - 100 Peak 656 from nnoeabs.peaks (4.63, 9.44, 124.37 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 33 + H GLU 33 OK 100 100 100 100 2.9-2.9 2.9=100 HA LYS 56 - H GLU 33 far 0 60 0 - 7.7-7.9 HA PHE 57 - H GLU 33 far 0 83 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 657 from nnoeabs.peaks (1.94, 9.44, 124.37 ppm; 3.94 A increased from 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 33 + H GLU 33 OK 100 100 100 100 3.7-3.8 2044=97, 1.8/658=93...(10) QE MET 48 + H GLU 33 OK 95 96 100 99 3.9-4.2 4891/2.9=54, 4884/145=45...(12) HG3 GLU 49 - H GLU 33 far 0 90 0 - 5.0-5.8 HB2 GLU 51 - H GLU 33 far 0 71 0 - 7.2-7.4 HB2 GLN 58 - H GLU 33 far 0 87 0 - 9.1-9.3 HB VAL 47 - H GLU 33 far 0 96 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 658 from nnoeabs.peaks (1.81, 9.44, 124.37 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLU 33 + H GLU 33 OK 99 100 100 99 2.7-3.0 2050=79, 1.8/2044=46...(12) HB2 MET 48 - H GLU 33 far 0 81 0 - 3.9-4.2 HB2 LYS 31 - H GLU 33 far 0 63 0 - 5.3-6.3 HG2 GLU 51 - H GLU 33 far 0 99 0 - 9.2-9.4 HG3 GLU 51 - H GLU 33 far 0 99 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 659 from nnoeabs.peaks (2.22, 9.44, 124.37 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 33 + H GLU 33 OK 100 100 100 100 3.2-4.0 1.8/660=87, 3.0/658=80...(11) HE2 LYS 68 - H GLU 33 far 0 99 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 660 from nnoeabs.peaks (2.06, 9.44, 124.37 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + H GLU 33 OK 100 100 100 100 2.1-2.6 3.0/658=67, 1.8/659=62...(10) Violated in 0 structures by 0.00 A. Peak 661 from nnoeabs.peaks (8.79, 8.79, 126.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + H LEU 34 OK 100 100 - 100 Peak 662 from nnoeabs.peaks (4.97, 8.79, 126.77 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 34 + H LEU 34 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 663 from nnoeabs.peaks (2.00, 8.79, 126.77 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.97: * HB2 LEU 34 + H LEU 34 OK 97 100 100 97 2.4-3.1 2075=68, 1.8/664=65...(9) HB3 GLU 49 - H LEU 34 far 0 76 0 - 6.6-7.0 HE3 LYS 68 - H LEU 34 far 0 99 0 - 8.2-9.9 HG2 GLU 49 - H LEU 34 far 0 81 0 - 8.4-9.0 Violated in 1 structures by 0.00 A. Peak 664 from nnoeabs.peaks (1.42, 8.79, 126.77 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LEU 34 + H LEU 34 OK 99 100 100 99 2.3-3.0 1.8/663=72, 2082=64...(12) HG2 LYS 31 - H LEU 34 far 0 93 0 - 6.7-7.7 HB3 LYS 64 - H LEU 34 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 665 from nnoeabs.peaks (1.51, 8.79, 126.77 ppm; 4.59 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 34 + H LEU 34 OK 100 100 100 100 4.1-4.4 2089=91, 3.0/663=90...(9) HD3 LYS 64 - H LEU 34 far 0 98 0 - 6.7-8.5 HG2 GLU 37 - H LEU 34 far 0 95 0 - 7.2-10.3 QB ALA 71 - H LEU 34 far 0 100 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 666 from nnoeabs.peaks (1.06, 8.79, 126.77 ppm; 4.40 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 34 + H LEU 34 OK 100 100 100 100 4.2-4.3 2096=97, 3.1/663=84...(10) Violated in 0 structures by 0.00 A. Peak 667 from nnoeabs.peaks (1.22, 8.79, 126.77 ppm; 4.56 A increased from 4.06 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + H LEU 34 OK 100 100 100 100 4.2-4.4 4.7=94, 2104/3.0=90...(10) HG13 ILE 35 - H LEU 34 far 0 95 0 - 5.5-6.7 HD2 LYS 68 - H LEU 34 far 0 98 0 - 6.4-7.1 HD3 LYS 68 - H LEU 34 far 0 97 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 668 from nnoeabs.peaks (8.98, 8.98, 126.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + H ILE 35 OK 100 100 - 100 Peak 669 from nnoeabs.peaks (4.36, 8.98, 126.94 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + H ILE 35 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 670 from nnoeabs.peaks (1.87, 8.98, 126.94 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 35 + H ILE 35 OK 100 100 100 100 3.0-3.2 2117=78, 163/161=56...(16) HB3 GLU 37 - H ILE 35 far 0 96 0 - 5.3-5.9 HB2 GLU 49 - H ILE 35 far 0 63 0 - 5.4-5.6 HB3 GLN 58 - H ILE 35 far 0 87 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 671 from nnoeabs.peaks (0.82, 8.98, 126.94 ppm; 3.93 A increased from 3.31 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + H ILE 35 OK 100 100 100 100 3.7-3.8 2124=98, 2.1/670=83...(16) QG1 VAL 47 + H ILE 35 OK 99 100 100 99 3.7-3.9 4837/674=46, 2.1/5977=40...(14) QG2 VAL 47 - H ILE 35 far 0 89 0 - 5.0-5.1 HG3 LYS 68 - H ILE 35 far 0 81 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 672 from nnoeabs.peaks (1.14, 8.98, 126.94 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 35 + H ILE 35 OK 100 100 100 100 1.9-3.5 2131=79, 1.8/2138=69...(17) Violated in 0 structures by 0.00 A. Peak 673 from nnoeabs.peaks (1.23, 8.98, 126.94 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HG13 ILE 35 + H ILE 35 OK 100 100 100 100 1.7-3.5 1.8/672=53, 2138=53...(18) QD1 LEU 34 + H ILE 35 OK 94 95 100 100 2.2-2.6 3921=69, 2104/155=49...(17) HD2 LYS 68 - H ILE 35 far 0 100 0 - 7.7-8.2 HD3 LYS 68 - H ILE 35 far 0 100 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 674 from nnoeabs.peaks (0.65, 8.98, 126.94 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + H ILE 35 OK 100 100 100 100 2.5-2.6 2145=100, 2146/3.0=77...(17) Violated in 0 structures by 0.00 A. Peak 675 from nnoeabs.peaks (7.56, 7.56, 112.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H SER 36 + H SER 36 OK 100 100 - 100 HE22 GLN 55 + HE22 GLN 55 OK 22 22 - 100 Peak 676 from nnoeabs.peaks (4.56, 7.56, 112.17 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 36 + H SER 36 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 677 from nnoeabs.peaks (3.75, 7.56, 112.17 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 36 + H SER 36 OK 100 100 100 100 2.8-3.0 4.0=92, 1.8/678=81...(11) Violated in 0 structures by 0.00 A. Peak 678 from nnoeabs.peaks (3.57, 7.56, 112.17 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HB3 SER 36 + H SER 36 OK 100 100 100 100 3.3-3.5 2160=81, 1.8/677=68...(12) HD3 ARG 27 - HE22 GLN 55 far 0 31 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 679 from nnoeabs.peaks (8.32, 8.32, 125.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 37 + H GLU 37 OK 100 100 - 100 Peak 680 from nnoeabs.peaks (4.82, 8.32, 125.04 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + H GLU 37 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 681 from nnoeabs.peaks (1.81, 8.32, 125.04 ppm; 4.12 A increased from 3.87 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 37 + H GLU 37 OK 100 100 100 100 2.9-4.1 4.1=100 HG3 GLU 37 + H GLU 37 OK 51 63 90 90 2.8-5.2 3.0/2176=65, 4.9=58...(5) HB2 LYS 44 - H GLU 37 far 0 100 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 682 from nnoeabs.peaks (1.86, 8.32, 125.04 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + H GLU 37 OK 100 100 100 100 3.0-3.7 2176=100, 175/172=39...(6) HB ILE 35 - H GLU 37 far 0 96 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 683 from nnoeabs.peaks (1.50, 8.32, 125.04 ppm; 5.32 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + H GLU 37 OK 100 100 100 100 2.8-4.8 4.9=100 HG LEU 34 + H GLU 37 OK 93 95 100 99 4.7-5.1 2.1/4683=76, 4694/4.6=59...(6) HB2 ARG 45 - H GLU 37 far 0 99 0 - 6.0-8.0 HD3 LYS 64 - H GLU 37 far 0 78 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 684 from nnoeabs.peaks (1.79, 8.32, 125.04 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.95: * HG3 GLU 37 + H GLU 37 OK 86 100 90 96 2.8-5.2 3.0/2176=72, 4.9=68...(5) HB2 GLU 37 + H GLU 37 OK 63 63 100 100 2.9-4.1 4.1=100 HB2 LYS 44 - H GLU 37 far 0 65 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 685 from nnoeabs.peaks (8.48, 8.48, 116.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + H THR 38 OK 100 100 - 100 Peak 686 from nnoeabs.peaks (4.61, 8.48, 116.68 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 38 + H THR 38 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASN 63 - H THR 38 far 0 97 0 - 5.7-6.8 HA ASP 43 - H THR 38 far 0 99 0 - 8.4-9.3 HA HIS 42 - H THR 38 far 0 83 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 687 from nnoeabs.peaks (4.19, 8.48, 116.68 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 38 + H THR 38 OK 100 100 100 100 3.1-4.0 3.8=100 HA3 GLY 40 - H THR 38 far 0 85 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 688 from nnoeabs.peaks (1.08, 8.48, 116.68 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 38 + H THR 38 OK 100 100 100 100 2.3-3.5 2202=100, 4.2/976=29...(7) QD2 LEU 34 - H THR 38 far 0 85 0 - 5.4-6.3 Violated in 2 structures by 0.00 A. Peak 689 from nnoeabs.peaks (8.38, 8.38, 107.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 690 from nnoeabs.peaks (3.72, 8.38, 107.82 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + H GLY 39 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 691 from nnoeabs.peaks (4.27, 8.38, 107.82 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + H GLY 39 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 692 from nnoeabs.peaks (8.38, 8.38, 108.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 40 + H GLY 40 OK 100 100 - 100 Peak 693 from nnoeabs.peaks (3.77, 8.38, 108.25 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 40 + H GLY 40 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 SER 36 - H GLY 40 far 0 95 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 694 from nnoeabs.peaks (4.21, 8.38, 108.25 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 40 + H GLY 40 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 38 - H GLY 40 far 13 85 15 - 2.9-8.0 Violated in 0 structures by 0.00 A. Peak 695 from nnoeabs.peaks (7.99, 7.99, 120.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + H ASP 43 OK 100 100 - 100 Peak 696 from nnoeabs.peaks (4.61, 7.99, 120.13 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 43 + H ASP 43 OK 100 100 100 100 2.7-2.9 3.0=100 HA HIS 42 + H ASP 43 OK 65 65 100 100 2.4-3.6 3.6=100 HA THR 38 - H ASP 43 far 0 99 0 - 6.5-10.5 HA ASN 63 - H ASP 43 far 0 89 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 697 from nnoeabs.peaks (2.58, 7.99, 120.13 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 43 + H ASP 43 OK 100 100 100 100 2.4-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 698 from nnoeabs.peaks (2.44, 7.99, 120.13 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 43 + H ASP 43 OK 100 100 100 100 2.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 699 from nnoeabs.peaks (7.57, 7.57, 121.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 44 + H LYS 44 OK 100 100 - 100 Peak 700 from nnoeabs.peaks (4.34, 7.57, 121.44 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 44 + H LYS 44 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 45 - H LYS 44 far 0 89 0 - 4.8-5.7 Violated in 0 structures by 0.00 A. Peak 701 from nnoeabs.peaks (1.81, 7.57, 121.44 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: * HB2 LYS 44 + H LYS 44 OK 99 100 100 99 2.3-3.6 1.8/702=65, 2256=62...(9) HB VAL 66 - H LYS 44 far 0 63 0 - 8.9-11.1 HG3 GLU 37 - H LYS 44 far 0 65 0 - 9.1-12.0 HB2 GLU 37 - H LYS 44 far 0 100 0 - 9.2-11.6 Violated in 2 structures by 0.02 A. Peak 702 from nnoeabs.peaks (1.54, 7.57, 121.44 ppm; 3.67 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 44 + H LYS 44 OK 100 100 100 100 2.2-4.0 2266=95, 1.8/701=79...(9) Violated in 2 structures by 0.02 A. Peak 703 from nnoeabs.peaks (1.37, 7.57, 121.44 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 44 + H LYS 44 OK 100 100 100 100 2.0-4.4 2.9/701=71, 1.8/704=67...(12) QB ALA 67 - H LYS 44 far 0 100 0 - 8.7-9.6 Violated in 2 structures by 0.04 A. Peak 704 from nnoeabs.peaks (1.18, 7.57, 121.44 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 44 + H LYS 44 OK 100 100 100 100 2.8-4.6 2286=95, 1.8/703=85...(12) HG2 ARG 45 - H LYS 44 far 0 100 0 - 7.1-8.3 Violated in 4 structures by 0.03 A. Peak 705 from nnoeabs.peaks (1.42, 7.57, 121.44 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 44 + H LYS 44 OK 100 100 100 100 4.0-4.7 2252/3.0=79, 1.8/706=75...(14) Violated in 4 structures by 0.03 A. Peak 706 from nnoeabs.peaks (1.29, 7.57, 121.44 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 44 + H LYS 44 OK 100 100 100 100 3.6-4.7 1.8/705=80, 2253/3.0=78...(13) HG3 ARG 45 - H LYS 44 far 0 65 0 - 7.1-8.3 QB ALA 60 - H LYS 44 far 0 85 0 - 8.3-9.3 Violated in 2 structures by 0.01 A. Peak 709 from nnoeabs.peaks (8.63, 8.63, 119.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 47 + H VAL 47 OK 100 100 - 100 H GLN 58 + H GLN 58 OK 35 35 - 100 Peak 710 from nnoeabs.peaks (5.04, 8.63, 119.94 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 47 + H VAL 47 OK 100 100 100 100 2.9-2.9 3.0=100 HA VAL 47 - H GLN 58 far 0 45 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 711 from nnoeabs.peaks (1.93, 8.63, 119.94 ppm; 3.29 A): 1 out of 7 assignments used, quality = 0.99: * HB VAL 47 + H VAL 47 OK 99 100 100 99 2.7-2.9 2.1/713=70, 4.0=58...(13) HG3 GLU 49 - H GLN 58 far 2 45 5 - 3.8-5.2 QE MET 48 - H VAL 47 far 0 100 0 - 5.7-5.9 HB VAL 47 - H GLN 58 far 0 45 0 - 8.9-9.2 QE MET 48 - H GLN 58 far 0 45 0 - 9.3-9.5 HD2 LYS 78 - H GLN 58 far 0 42 0 - 9.4-11.6 HB2 GLU 33 - H VAL 47 far 0 96 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 712 from nnoeabs.peaks (0.84, 8.63, 119.94 ppm; 3.05 A): 1 out of 10 assignments used, quality = 0.98: * QG2 VAL 47 + H VAL 47 OK 98 100 100 98 2.6-2.8 2.1/711=56, 3.9=46...(17) QG1 VAL 47 - H VAL 47 far 0 85 0 - 3.9-4.0 QG1 VAL 47 - H GLN 58 far 0 33 0 - 5.6-5.8 QG2 ILE 35 - H VAL 47 far 0 89 0 - 6.1-6.3 QB ALA 75 - H GLN 58 far 0 22 0 - 6.4-6.6 QG2 ILE 35 - H GLN 58 far 0 35 0 - 6.7-6.8 QG2 VAL 47 - H GLN 58 far 0 45 0 - 7.9-8.2 QD2 LEU 73 - H GLN 58 far 0 45 0 - 8.3-10.2 QD2 LEU 30 - H GLN 58 far 0 22 0 - 9.7-10.5 QD2 LEU 87 - H GLN 58 far 0 45 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 713 from nnoeabs.peaks (0.82, 8.63, 119.94 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.83: QG2 VAL 47 + H VAL 47 OK 83 85 100 97 2.6-2.8 2.1/711=56, 3.9=46...(17) ! QG1 VAL 47 - H VAL 47 far 0 100 0 - 3.9-4.0 QG1 VAL 47 - H GLN 58 far 0 45 0 - 5.6-5.8 QG2 ILE 35 - H VAL 47 far 0 100 0 - 6.1-6.3 QG2 ILE 35 - H GLN 58 far 0 45 0 - 6.7-6.8 HG3 LYS 68 - H VAL 47 far 0 85 0 - 7.5-8.7 QG2 VAL 47 - H GLN 58 far 0 33 0 - 7.9-8.2 QD2 LEU 73 - H GLN 58 far 0 34 0 - 8.3-10.2 QD2 LEU 87 - H GLN 58 far 0 30 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 714 from nnoeabs.peaks (9.23, 9.23, 125.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + H MET 48 OK 100 100 - 100 Peak 715 from nnoeabs.peaks (5.61, 9.23, 125.43 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 48 + H MET 48 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 716 from nnoeabs.peaks (1.79, 9.23, 125.43 ppm; 4.03 A increased from 3.40 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 48 + H MET 48 OK 100 100 100 100 3.8-3.8 4.0=100 QE MET 11 - H MET 48 far 0 71 0 - 7.4-9.5 QB ALA 74 - H MET 48 far 0 87 0 - 7.8-8.3 HB2 GLU 37 - H MET 48 far 0 78 0 - 8.0-9.2 HB3 GLU 33 - H MET 48 far 0 81 0 - 9.1-9.5 HG3 GLU 37 - H MET 48 far 0 99 0 - 9.4-10.8 HB2 LYS 65 - H MET 48 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 717 from nnoeabs.peaks (1.75, 9.23, 125.43 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.98: * HB3 MET 48 + H MET 48 OK 98 100 100 98 2.7-2.8 4.0=55, 3.0/719=41...(14) QE MET 11 - H MET 48 far 0 89 0 - 7.4-9.5 QB ALA 74 - H MET 48 far 0 73 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 718 from nnoeabs.peaks (2.53, 9.23, 125.43 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + H MET 48 OK 100 100 100 100 3.9-4.1 1.8/719=79, 3.0/717=73...(15) HB3 PHE 46 - H MET 48 far 0 81 0 - 5.7-6.3 HB2 TYR 32 - H MET 48 far 0 90 0 - 9.2-9.3 Violated in 2 structures by 0.00 A. Peak 719 from nnoeabs.peaks (2.35, 9.23, 125.43 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + H MET 48 OK 100 100 100 100 2.5-2.8 2437=79, 1.8/718=72...(16) Violated in 0 structures by 0.00 A. Peak 720 from nnoeabs.peaks (1.93, 9.23, 125.43 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 47 + H MET 48 OK 100 100 100 100 4.1-4.2 2.1/202=97, 4.4=93...(9) ! QE MET 48 - H MET 48 far 0 100 0 - 4.9-5.1 HG3 GLU 49 - H MET 48 far 0 100 0 - 7.0-7.7 HB2 GLU 33 - H MET 48 far 0 96 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 721 from nnoeabs.peaks (9.43, 9.43, 121.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 49 + H GLU 49 OK 100 100 - 100 Peak 722 from nnoeabs.peaks (5.67, 9.43, 121.51 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + H GLU 49 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 723 from nnoeabs.peaks (1.84, 9.43, 121.51 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + H GLU 49 OK 100 100 100 100 2.9-3.1 3.7=77, 1.8/725=73...(14) HB ILE 35 - H GLU 49 far 0 63 0 - 6.0-6.3 HB3 GLU 37 - H GLU 49 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 724 from nnoeabs.peaks (2.02, 9.43, 121.51 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 49 + H GLU 49 OK 99 100 100 99 3.2-3.3 3.7=73, 1.8/723=69...(13) HG2 GLU 49 - H GLU 49 far 0 100 0 - 4.7-5.1 HB2 LEU 34 - H GLU 49 far 0 76 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 725 from nnoeabs.peaks (2.02, 9.43, 121.51 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.99: HB3 GLU 49 + H GLU 49 OK 99 100 100 99 3.2-3.3 3.7=73, 1.8/723=69...(13) ! HG2 GLU 49 - H GLU 49 far 0 100 0 - 4.7-5.1 HB2 LEU 34 - H GLU 49 far 0 81 0 - 6.0-6.8 HE3 LYS 68 - H GLU 49 far 0 60 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 726 from nnoeabs.peaks (1.93, 9.43, 121.51 ppm; 3.84 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: QE MET 48 + H GLU 49 OK 100 100 100 100 3.6-3.8 2446/205=60, 2445/204=57...(17) ! HG3 GLU 49 - H GLU 49 far 0 100 0 - 4.5-4.7 HB2 GLU 33 - H GLU 49 far 0 90 0 - 5.3-5.5 HB VAL 47 - H GLU 49 far 0 100 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 727 from nnoeabs.peaks (9.16, 9.16, 125.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H VAL 50 OK 100 100 - 100 Peak 728 from nnoeabs.peaks (4.75, 9.16, 125.16 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + H VAL 50 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 729 from nnoeabs.peaks (1.32, 9.16, 125.16 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 50 + H VAL 50 OK 100 100 100 100 3.2-3.3 4.0=89, 2.1/730=89...(9) HG3 LYS 31 - H VAL 50 far 0 71 0 - 6.0-7.5 HG3 LYS 91 - H VAL 50 far 0 68 0 - 6.5-38.8 HG2 LYS 91 - H VAL 50 far 0 68 0 - 6.7-37.2 QB ALA 60 - H VAL 50 far 0 92 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 730 from nnoeabs.peaks (0.70, 9.16, 125.16 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: * QG1 VAL 50 + H VAL 50 OK 99 100 100 99 2.2-2.3 2491=82, 2.1/729=40...(19) QD2 LEU 76 - H VAL 50 far 0 85 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 731 from nnoeabs.peaks (0.26, 9.16, 125.16 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + H VAL 50 OK 100 100 100 100 4.0-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 732 from nnoeabs.peaks (8.06, 8.06, 129.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + H GLU 51 OK 100 100 - 100 Peak 733 from nnoeabs.peaks (5.29, 8.06, 129.13 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 51 + H GLU 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 734 from nnoeabs.peaks (1.97, 8.06, 129.13 ppm; 3.30 A increased from 3.11 A): 1 out of 4 assignments used, quality = 0.98: * HB2 GLU 51 + H GLU 51 OK 98 100 100 98 3.1-3.1 2507=75, 1.8/735=65...(12) HB2 GLU 33 - H GLU 51 far 0 71 0 - 7.8-8.2 HE3 LYS 68 - H GLU 51 far 0 85 0 - 8.9-11.1 HB2 GLN 58 - H GLU 51 far 0 99 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 735 from nnoeabs.peaks (1.68, 8.06, 129.13 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.96: * HB3 GLU 51 + H GLU 51 OK 96 100 100 96 2.3-2.4 1.8/734=68, 2513=60...(12) HB3 LYS 31 - H GLU 51 poor 12 89 30 44 3.3-5.0 3.9/5087=25, 3.0/218=11...(5) HD3 LYS 31 - H GLU 51 far 0 97 0 - 4.2-6.1 HB2 LEU 30 - H GLU 51 far 0 99 0 - 4.2-5.8 HD2 LYS 31 - H GLU 51 far 0 96 0 - 5.1-6.4 HB3 ARG 27 - H GLU 51 far 0 92 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 736 from nnoeabs.peaks (1.81, 8.06, 129.13 ppm; 4.29 A increased from 3.43 A): 3 out of 5 assignments used, quality = 1.00: * HG2 GLU 51 + H GLU 51 OK 100 100 100 100 4.1-4.2 3.0/734=79, 3.0/735=72...(16) HG3 GLU 51 + H GLU 51 OK 100 100 100 100 4.6-4.7 3.0/734=79, 3.0/735=72...(16) HB2 LYS 31 + H GLU 51 OK 44 81 70 78 3.1-5.0 3.9/5087=46, 4604/220=29...(7) HB3 GLU 33 - H GLU 51 far 0 99 0 - 6.2-6.8 HB2 MET 48 - H GLU 51 far 0 93 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 737 from nnoeabs.peaks (1.81, 8.06, 129.13 ppm; 4.29 A increased from 3.43 A): 3 out of 5 assignments used, quality = 1.00: HG2 GLU 51 + H GLU 51 OK 100 100 100 100 4.1-4.2 3.0/734=79, 3.0/735=72...(16) * HG3 GLU 51 + H GLU 51 OK 100 100 100 100 4.6-4.7 3.0/734=79, 3.0/735=72...(16) HB2 LYS 31 + H GLU 51 OK 42 78 70 77 3.1-5.0 3.9/5087=46, 4604/220=28...(7) HB3 GLU 33 - H GLU 51 far 0 99 0 - 6.2-6.8 HB2 MET 48 - H GLU 51 far 0 92 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 738 from nnoeabs.peaks (9.38, 9.38, 126.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + H VAL 52 OK 100 100 - 100 Peak 739 from nnoeabs.peaks (4.27, 9.38, 126.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 52 + H VAL 52 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 740 from nnoeabs.peaks (2.16, 9.38, 126.81 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: * HB VAL 52 + H VAL 52 OK 99 100 100 99 2.5-2.7 4.0=72, 5100/4652=38...(17) HG2 GLN 55 - H VAL 52 far 0 100 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 741 from nnoeabs.peaks (0.94, 9.38, 126.81 ppm; 3.29 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 52 + H VAL 52 OK 99 100 100 99 2.5-2.7 2.1/740=58, 4.0=56...(17) * QG1 VAL 52 + H VAL 52 OK 98 100 100 98 3.8-3.8 2.1/740=58, 4.0=56...(13) Violated in 0 structures by 0.00 A. Peak 742 from nnoeabs.peaks (0.94, 9.38, 126.81 ppm; 3.29 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 52 + H VAL 52 OK 99 100 100 99 2.5-2.7 2.1/740=58, 4.0=56...(18) QG1 VAL 52 + H VAL 52 OK 98 100 100 98 3.8-3.8 2.1/740=58, 4.0=56...(13) QD2 LEU 23 - H VAL 52 far 0 68 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 743 from nnoeabs.peaks (9.15, 9.15, 127.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 53 + H ASP 53 OK 100 100 - 100 Peak 744 from nnoeabs.peaks (4.24, 9.15, 127.12 ppm; 2.45 A): 1 out of 2 assignments used, quality = 0.87: * HA ASP 53 + H ASP 53 OK 87 100 100 87 2.3-2.3 2.9=59, 233/985=25...(8) HA LEU 30 - H ASP 53 far 0 96 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 745 from nnoeabs.peaks (2.90, 9.15, 127.12 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 53 + H ASP 53 OK 100 100 100 100 3.1-3.8 4.1=90, 3.0/744=84...(9) Violated in 0 structures by 0.00 A. Peak 746 from nnoeabs.peaks (2.78, 9.15, 127.12 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 53 + H ASP 53 OK 100 100 100 100 3.2-4.0 4.1=98, 3.0/744=87...(8) HE3 LYS 56 - H ASP 53 far 0 60 0 - 6.7-8.2 HB3 PHE 57 - H ASP 53 far 0 81 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 747 from nnoeabs.peaks (8.78, 8.78, 103.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 54 + H GLY 54 OK 100 100 - 100 Peak 748 from nnoeabs.peaks (3.64, 8.78, 103.19 ppm; 2.88 A): 1 out of 1 assignment used, quality = 0.96: * HA2 GLY 54 + H GLY 54 OK 96 100 100 96 2.4-2.5 3.0=93, 3.6/986=33...(4) Violated in 0 structures by 0.00 A. Peak 749 from nnoeabs.peaks (4.07, 8.78, 103.19 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 54 + H GLY 54 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 750 from nnoeabs.peaks (8.02, 8.02, 121.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + H GLN 55 OK 100 100 - 100 Peak 751 from nnoeabs.peaks (4.42, 8.02, 121.22 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 55 + H GLN 55 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 752 from nnoeabs.peaks (2.04, 8.02, 121.22 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.96: * HB2 GLN 55 + H GLN 55 OK 96 100 100 96 2.3-2.6 1.8/753=45, 2577=43...(17) HG3 GLN 55 - H GLN 55 far 5 100 5 - 2.2-4.1 HA ALA 75 - H GLN 55 far 0 92 0 - 6.8-7.4 HG2 GLU 49 - H GLN 55 far 0 81 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 753 from nnoeabs.peaks (1.75, 8.02, 121.22 ppm; 3.68 A increased from 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 55 + H GLN 55 OK 100 100 100 100 3.6-3.7 1.8/755=92, 3.9=81...(15) QB ALA 74 - H GLN 55 far 0 68 0 - 8.4-9.0 HB2 ARG 27 - H GLN 55 far 0 68 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 754 from nnoeabs.peaks (2.17, 8.02, 121.22 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLN 55 + H GLN 55 OK 99 100 100 99 2.6-3.5 2.9/755=61, 2.9/753=48...(13) HB VAL 52 - H GLN 55 far 0 100 0 - 4.1-4.5 Violated in 1 structures by 0.01 A. Peak 755 from nnoeabs.peaks (2.04, 8.02, 121.22 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.96: HB2 GLN 55 + H GLN 55 OK 96 100 100 96 2.3-2.6 1.8/753=45, 2577=43...(17) ! HG3 GLN 55 - H GLN 55 far 5 100 5 - 2.2-4.1 HA ALA 75 - H GLN 55 far 0 93 0 - 6.8-7.4 HG2 GLU 49 - H GLN 55 far 0 78 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 757 from nnoeabs.peaks (7.54, 8.02, 121.22 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 55 + H GLN 55 OK 100 100 100 100 2.4-4.0 490=100, 494/754=88...(10) Violated in 0 structures by 0.00 A. Peak 758 from nnoeabs.peaks (8.20, 8.20, 120.64 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LYS 56 + H LYS 56 OK 100 100 - 100 H GLU 22 + H GLU 22 OK 22 22 - 100 Peak 759 from nnoeabs.peaks (4.66, 8.20, 120.64 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 56 + H LYS 56 OK 100 100 100 100 2.9-2.9 3.0=100 HA PHE 57 - H LYS 56 far 0 98 0 - 5.2-5.3 Violated in 0 structures by 0.00 A. Peak 760 from nnoeabs.peaks (1.50, 8.20, 120.64 ppm; 2.96 A): 1 out of 8 assignments used, quality = 0.98: * HB2 LYS 56 + H LYS 56 OK 98 100 100 98 2.3-2.4 2619=59, 1.8/2629=44...(17) HD3 LYS 17 - H GLU 22 far 0 45 0 - 4.1-6.2 HD2 LYS 17 - H GLU 22 far 0 45 0 - 4.5-6.8 QB ALA 72 - H GLU 22 far 0 45 0 - 5.2-5.5 HB3 LYS 26 - H GLU 22 far 0 37 0 - 7.6-8.0 QB ALA 71 - H LYS 56 far 0 85 0 - 8.1-8.3 HG LEU 79 - H LYS 56 far 0 68 0 - 8.4-8.9 QB ALA 71 - H GLU 22 far 0 35 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 761 from nnoeabs.peaks (1.38, 8.20, 120.64 ppm; 3.57 A increased from 3.17 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 56 + H LYS 56 OK 100 100 100 100 3.6-3.6 1.8/760=88, 2629=83...(17) HD3 LYS 56 + H LYS 56 OK 92 92 100 100 2.4-3.5 1.8/764=82, 2671/760=64...(19) HG3 LYS 91 - H LYS 56 far 0 65 0 - 6.0-40.6 QB ALA 69 - H GLU 22 far 0 46 0 - 6.4-6.9 HB3 LEU 12 - H GLU 22 far 0 47 0 - 6.8-10.7 HG2 LYS 91 - H LYS 56 far 0 65 0 - 6.9-39.1 HG3 LYS 91 - H GLU 22 far 0 25 0 - 9.7-32.5 HG2 LYS 68 - H GLU 22 far 0 44 0 - 9.7-12.2 QB ALA 89 - H GLU 22 far 0 31 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 762 from nnoeabs.peaks (1.07, 8.20, 120.64 ppm; 4.09 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + H LYS 56 OK 100 100 100 100 3.3-3.9 2639=100, 2.9/760=81...(16) Violated in 0 structures by 0.00 A. Peak 763 from nnoeabs.peaks (1.28, 8.20, 120.64 ppm; 4.20 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 56 + H LYS 56 OK 100 100 100 100 4.0-4.1 2649=100, 2.9/760=83...(16) HG3 LYS 17 - H GLU 22 far 2 44 5 - 4.3-7.6 HB3 LEU 23 - H GLU 22 far 0 34 0 - 5.3-5.5 HB2 LYS 26 - H GLU 22 far 0 22 0 - 8.7-9.0 HB3 LYS 68 - H GLU 22 far 0 41 0 - 9.0-9.2 HG3 LYS 31 - H LYS 56 far 0 83 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 764 from nnoeabs.peaks (1.53, 8.20, 120.64 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: * HD2 LYS 56 + H LYS 56 OK 99 100 100 99 1.9-2.5 2625/2619=42...(20) HD3 LYS 17 - H GLU 22 far 0 30 0 - 4.1-6.2 HD2 LYS 17 - H GLU 22 far 0 30 0 - 4.5-6.8 HB3 LYS 26 - H GLU 22 far 0 40 0 - 7.6-8.0 QB ALA 71 - H LYS 56 far 0 96 0 - 8.1-8.3 QB ALA 71 - H GLU 22 far 0 42 0 - 9.6-9.9 HG LEU 30 - H GLU 22 far 0 45 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 765 from nnoeabs.peaks (1.39, 8.20, 120.64 ppm; 3.52 A increased from 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 56 + H LYS 56 OK 100 100 100 100 2.4-3.5 1.8/764=80, 2671/760=68...(19) HB3 LYS 56 + H LYS 56 OK 92 92 100 100 3.6-3.6 1.8/760=86, 2629=73...(17) QB ALA 69 - H GLU 22 far 0 45 0 - 6.4-6.9 HB3 LEU 12 - H GLU 22 far 0 37 0 - 6.8-10.7 HG2 LYS 31 - H LYS 56 far 0 92 0 - 9.4-12.0 HG2 LYS 68 - H GLU 22 far 0 27 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 766 from nnoeabs.peaks (2.82, 8.20, 120.64 ppm; 4.60 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 56 + H LYS 56 OK 100 100 100 100 3.7-4.9 3.0/764=87, 3.6/2639=66...(14) HE3 LYS 56 + H LYS 56 OK 100 100 100 100 3.6-4.7 3.0/764=87, 3.6/2639=66...(17) HB3 PHE 57 - H LYS 56 far 0 96 0 - 6.5-6.5 Violated in 0 structures by 0.00 A. Peak 767 from nnoeabs.peaks (2.81, 8.20, 120.64 ppm; 4.60 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 56 + H LYS 56 OK 100 100 100 100 3.6-4.7 3.0/764=87, 3.6/2639=66...(17) HE2 LYS 56 + H LYS 56 OK 100 100 100 100 3.7-4.9 3.0/764=87, 3.6/2639=66...(15) HB3 PHE 57 - H LYS 56 far 0 99 0 - 6.5-6.5 HB3 ASP 53 - H LYS 56 far 0 60 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 768 from nnoeabs.peaks (8.80, 8.80, 121.50 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H PHE 57 + H PHE 57 OK 100 100 - 100 H ASN 18 + H ASN 18 OK 47 47 - 100 Peak 769 from nnoeabs.peaks (4.65, 8.80, 121.50 ppm; 2.85 A): 2 out of 2 assignments used, quality = 1.00: * HA PHE 57 + H PHE 57 OK 99 100 100 99 2.9-2.9 2.9=92, 3.0/771=37...(11) HA LYS 56 + H PHE 57 OK 94 98 100 96 2.1-2.1 3991=66, 3.0/250=27...(18) Violated in 0 structures by 0.00 A. Peak 770 from nnoeabs.peaks (3.17, 8.80, 121.50 ppm; 4.01 A increased from 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 57 + H PHE 57 OK 100 100 100 100 3.8-3.8 4.0=97, 1.8/771=90...(12) Violated in 0 structures by 0.00 A. Peak 771 from nnoeabs.peaks (2.80, 8.80, 121.50 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 57 + H PHE 57 OK 100 100 100 100 2.6-2.7 3999=63, 2.5/773=61...(17) HE2 LYS 56 - H PHE 57 far 0 96 0 - 6.2-6.6 HE3 LYS 56 - H PHE 57 far 0 99 0 - 6.4-7.5 HB3 ASP 53 - H PHE 57 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 773 from nnoeabs.peaks (7.16, 8.80, 121.50 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 57 + H PHE 57 OK 100 100 100 100 2.5-2.9 4649=62, 2.5/256=59...(18) HD2 HIS 15 - H ASN 18 far 0 51 0 - 6.9-11.3 Violated in 0 structures by 0.00 A. Peak 774 from nnoeabs.peaks (8.64, 8.64, 119.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 58 + H GLN 58 OK 100 100 - 100 H VAL 47 + H VAL 47 OK 35 35 - 100 Peak 775 from nnoeabs.peaks (5.81, 8.64, 119.55 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 58 + H GLN 58 OK 100 100 100 100 2.9-2.9 3.0=100 HA GLN 58 - H VAL 47 far 0 45 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 776 from nnoeabs.peaks (1.96, 8.64, 119.55 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * HB2 GLN 58 + H GLN 58 OK 99 100 100 99 2.2-2.3 2737=63, 1.8/2745=55...(13) HB2 GLU 51 - H GLN 58 far 0 99 0 - 8.7-9.0 HB2 GLN 58 - H VAL 47 far 0 45 0 - 9.2-9.4 HB2 GLU 33 - H VAL 47 far 0 34 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 777 from nnoeabs.peaks (1.89, 8.64, 119.55 ppm; 3.71 A increased from 3.49 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 58 + H GLN 58 OK 100 100 100 100 3.5-3.6 2745=87, 1.8/2737=69...(10) HB ILE 35 - H VAL 47 far 0 34 0 - 5.0-5.1 HB3 GLN 58 - H VAL 47 far 0 45 0 - 7.5-7.8 HB ILE 35 - H GLN 58 far 0 87 0 - 8.1-8.4 HB3 LYS 78 - H GLN 58 far 0 81 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 778 from nnoeabs.peaks (2.39, 8.64, 119.55 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 58 + H GLN 58 OK 100 100 100 100 3.2-3.4 2753=94, 2.9/776=72...(15) HG2 GLN 58 - H VAL 47 far 0 45 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 779 from nnoeabs.peaks (2.27, 8.64, 119.55 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 58 + H GLN 58 OK 100 100 100 100 4.1-4.4 2761=96, 1.8/778=90...(14) HG3 GLN 58 - H VAL 47 far 0 45 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 782 from nnoeabs.peaks (8.84, 8.84, 107.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + H GLY 59 OK 100 100 - 100 Peak 783 from nnoeabs.peaks (4.06, 8.84, 107.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 59 + H GLY 59 OK 100 100 100 100 2.7-2.7 3.0=100 HA3 GLY 61 - H GLY 59 far 0 90 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 784 from nnoeabs.peaks (4.45, 8.84, 107.36 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 59 + H GLY 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 785 from nnoeabs.peaks (8.31, 8.31, 123.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 60 + H ALA 60 OK 100 100 - 100 Peak 786 from nnoeabs.peaks (6.08, 8.31, 123.52 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + H ALA 60 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 787 from nnoeabs.peaks (1.31, 8.31, 123.52 ppm; 2.87 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 60 + H ALA 60 OK 99 100 100 99 2.4-2.5 2.9=97, 5363/273=29...(12) HG3 ARG 45 - H ALA 60 far 0 99 0 - 6.7-9.7 HB3 LYS 68 - H ALA 60 far 0 89 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 788 from nnoeabs.peaks (8.53, 8.53, 103.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + H GLY 61 OK 100 100 - 100 Peak 789 from nnoeabs.peaks (4.49, 8.53, 103.24 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 61 + H GLY 61 OK 100 100 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 790 from nnoeabs.peaks (4.08, 8.53, 103.24 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + H GLY 61 OK 100 100 100 100 2.6-2.9 2.9=100 HA2 GLY 59 - H GLY 61 far 0 90 0 - 6.0-6.2 HA LYS 91 - H GLY 61 far 0 65 0 - 8.4-41.2 Violated in 0 structures by 0.00 A. Peak 791 from nnoeabs.peaks (8.89, 8.89, 114.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + H SER 62 OK 100 100 - 100 Peak 792 from nnoeabs.peaks (4.71, 8.89, 114.56 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 62 + H SER 62 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 793 from nnoeabs.peaks (4.12, 8.89, 114.56 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 SER 62 + H SER 62 OK 100 100 100 100 2.4-3.4 3.9=100 HA LYS 91 - H SER 62 far 0 90 0 - 9.9-41.2 Violated in 0 structures by 0.00 A. Peak 794 from nnoeabs.peaks (3.99, 8.89, 114.56 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 62 + H SER 62 OK 100 100 100 100 2.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 795 from nnoeabs.peaks (7.52, 7.52, 112.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 63 + H ASN 63 OK 100 100 - 100 Peak 796 from nnoeabs.peaks (4.62, 7.52, 112.61 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 63 + H ASN 63 OK 100 100 100 100 2.8-2.9 2.9=100 HA ASP 43 - H ASN 63 far 0 89 0 - 8.4-10.5 HA HIS 42 - H ASN 63 far 0 97 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 797 from nnoeabs.peaks (2.91, 7.52, 112.61 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 63 + H ASN 63 OK 100 100 100 100 3.8-4.0 4.0=100 HE3 LYS 65 - H ASN 63 far 0 60 0 - 7.9-9.6 Violated in 4 structures by 0.00 A. Peak 798 from nnoeabs.peaks (2.86, 7.52, 112.61 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 63 + H ASN 63 OK 100 100 100 100 3.6-3.9 4.0=100 HE3 LYS 65 - H ASN 63 far 0 76 0 - 7.9-9.6 HE2 LYS 65 - H ASN 63 far 0 85 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 800 from nnoeabs.peaks (6.76, 7.52, 112.61 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 63 + H ASN 63 OK 100 100 100 100 3.9-4.4 5401/5395=86, 5.5=75...(6) Violated in 0 structures by 0.00 A. Peak 801 from nnoeabs.peaks (8.29, 8.29, 119.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 64 + H LYS 64 OK 100 100 - 100 Peak 802 from nnoeabs.peaks (3.28, 8.29, 119.85 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + H LYS 64 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 803 from nnoeabs.peaks (1.36, 8.29, 119.85 ppm; 4.20 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + H LYS 64 OK 100 100 100 100 2.1-2.2 4.0=100 QB ALA 67 + H LYS 64 OK 92 98 100 94 4.5-4.7 4172/3.0=73, 5393/4.6=39...(6) HG2 LYS 44 - H LYS 64 far 0 99 0 - 5.5-8.7 HG2 LYS 68 - H LYS 64 far 0 99 0 - 6.3-9.0 QB ALA 69 - H LYS 64 far 0 76 0 - 8.0-8.1 Violated in 0 structures by 0.00 A. Peak 804 from nnoeabs.peaks (1.44, 8.29, 119.85 ppm; 4.44 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 64 + H LYS 64 OK 100 100 100 100 3.2-3.5 4.0=100 HD2 LYS 64 - H LYS 64 poor 18 92 20 - 4.3-5.6 HG2 LYS 65 - H LYS 64 poor 17 100 25 68 4.3-7.4 2937/996=54, 1.8/4035=10...(6) HD2 LYS 44 - H LYS 64 far 0 83 0 - 6.5-7.2 HB3 LEU 34 - H LYS 64 far 0 85 0 - 7.7-9.5 HB3 ARG 45 - H LYS 64 far 0 95 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 805 from nnoeabs.peaks (0.58, 8.29, 119.85 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + H LYS 64 OK 100 100 100 100 3.4-4.4 4.8=74, 2821/3.0=73...(13) Violated in 2 structures by 0.00 A. Peak 806 from nnoeabs.peaks (0.70, 8.29, 119.85 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 64 + H LYS 64 OK 100 100 100 100 3.3-3.7 4.8=100 QG2 VAL 20 - H LYS 64 far 0 73 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 807 from nnoeabs.peaks (1.46, 8.29, 119.85 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.92: HB3 LYS 64 + H LYS 64 OK 92 92 100 100 3.2-3.5 4.0=100 HG2 LYS 65 - H LYS 64 poor 16 97 25 66 4.3-7.4 2937/996=52, 1.8/4035=10...(6) ! HD2 LYS 64 - H LYS 64 far 10 100 10 - 4.3-5.6 HB3 ARG 45 - H LYS 64 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 808 from nnoeabs.peaks (1.52, 8.29, 119.85 ppm; 6.20 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 64 + H LYS 64 OK 100 100 100 100 4.3-5.4 6.2=100 HB3 LYS 44 + H LYS 64 OK 23 89 85 30 4.9-8.2 4796/5414=15, 4642/5414=15 HG2 GLU 37 - H LYS 64 poor 10 78 40 33 6.1-8.6 4642/5414=19, 4639/5414=15 HG LEU 34 - H LYS 64 far 0 98 0 - 8.8-9.3 HB2 ARG 45 - H LYS 64 far 0 92 0 - 9.1-10.0 QB ALA 71 - H LYS 64 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 811 from nnoeabs.peaks (7.85, 7.85, 119.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + H LYS 65 OK 100 100 - 100 Peak 812 from nnoeabs.peaks (3.74, 7.85, 119.36 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + H LYS 65 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 813 from nnoeabs.peaks (1.79, 7.85, 119.36 ppm; 2.82 A): 1 out of 6 assignments used, quality = 0.97: * HB2 LYS 65 + H LYS 65 OK 97 100 100 97 2.1-2.8 2917=60, 1.8/814=43...(17) QE MET 11 - H LYS 65 far 0 85 0 - 6.7-8.7 HB2 GLU 37 - H LYS 65 far 0 63 0 - 7.8-10.7 HB2 LYS 44 - H LYS 65 far 0 65 0 - 8.1-9.7 HB2 MET 48 - H LYS 65 far 0 99 0 - 8.2-8.3 HG3 GLU 37 - H LYS 65 far 0 100 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 814 from nnoeabs.peaks (1.74, 7.85, 119.36 ppm; 3.64 A increased from 2.92 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + H LYS 65 OK 100 100 100 100 3.1-3.6 1.8/813=92, 2927=91...(17) HB3 MET 48 - H LYS 65 far 0 90 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 815 from nnoeabs.peaks (1.45, 7.85, 119.36 ppm; 3.17 A): 2 out of 5 assignments used, quality = 0.99: * HG2 LYS 65 + H LYS 65 OK 94 100 95 99 1.9-4.6 3.0/813=56, 2937=53...(18) HB3 LYS 64 + H LYS 65 OK 86 100 100 87 2.7-3.2 1.8/292=60, 4024=34...(6) HD2 LYS 64 - H LYS 65 far 0 97 0 - 5.0-6.4 HB3 LEU 34 - H LYS 65 far 0 73 0 - 8.8-10.5 HD2 LYS 44 - H LYS 65 far 0 71 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 816 from nnoeabs.peaks (1.26, 7.85, 119.36 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 65 + H LYS 65 OK 100 100 100 100 1.9-4.0 3.0/813=74, 1.8/2937=70...(17) HB3 LYS 68 - H LYS 65 far 0 60 0 - 5.9-6.5 HD3 LYS 44 - H LYS 65 far 0 65 0 - 9.6-11.1 Violated in 1 structures by 0.01 A. Peak 817 from nnoeabs.peaks (1.58, 7.85, 119.36 ppm; 4.29 A increased from 3.81 A): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 65 + H LYS 65 OK 100 100 100 100 1.9-4.7 3.5/813=79, 2.8/816=74...(19) HD3 LYS 65 + H LYS 65 OK 95 100 95 100 3.0-5.3 3.5/813=79, 2.8/816=74...(19) HB2 LYS 68 + H LYS 65 OK 66 71 100 94 4.6-4.9 4177/2.9=47, ~4179=41...(9) Violated in 0 structures by 0.00 A. Peak 818 from nnoeabs.peaks (1.58, 7.85, 119.36 ppm; 4.29 A increased from 3.81 A): 3 out of 3 assignments used, quality = 1.00: HD2 LYS 65 + H LYS 65 OK 100 100 100 100 1.9-4.7 3.5/813=79, 2.8/816=74...(19) * HD3 LYS 65 + H LYS 65 OK 95 100 95 100 3.0-5.3 3.5/813=79, 2.8/816=74...(19) HB2 LYS 68 + H LYS 65 OK 74 78 100 94 4.6-4.9 4177/2.9=52, ~4179=41...(9) Violated in 0 structures by 0.00 A. Peak 819 from nnoeabs.peaks (2.88, 7.85, 119.36 ppm; 4.52 A increased from 3.81 A): 3 out of 5 assignments used, quality = 1.00: HE3 LYS 65 + H LYS 65 OK 90 100 90 100 3.4-5.8 3.8/816=66, 3.8/2937=64...(19) * HE2 LYS 65 + H LYS 65 OK 85 100 85 100 3.1-5.6 3.8/816=66, 3.8/2937=64...(19) HB3 ASN 63 + H LYS 65 OK 85 85 100 100 2.5-4.6 5410=77, 1.8/5411=72...(12) HB3 TYR 32 - H LYS 65 far 0 71 0 - 8.8-9.2 HB2 ASN 18 - H LYS 65 far 0 78 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 820 from nnoeabs.peaks (2.88, 7.85, 119.36 ppm; 4.52 A increased from 3.81 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 65 + H LYS 65 OK 90 100 90 100 3.4-5.8 3.8/816=66, 3.8/2937=64...(19) HE2 LYS 65 + H LYS 65 OK 85 100 85 100 3.1-5.6 3.8/816=66, 3.8/2937=64...(19) HB3 ASN 63 + H LYS 65 OK 76 76 100 100 2.5-4.6 1.8/5411=72, 5410=69...(12) HB2 ASN 63 + H LYS 65 OK 60 60 100 99 2.7-4.6 1.8/5410=74, 3.0/5452=53...(11) HB3 TYR 32 - H LYS 65 far 0 60 0 - 8.8-9.2 HB2 ASN 18 - H LYS 65 far 0 68 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 821 from nnoeabs.peaks (8.26, 8.26, 120.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 66 + H VAL 66 OK 100 100 - 100 H ASP 88 + H ASP 88 OK 61 61 - 100 Peak 822 from nnoeabs.peaks (3.61, 8.26, 120.89 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 66 + H VAL 66 OK 100 100 100 100 2.7-2.8 3.0=100 HD3 ARG 27 - H ASP 88 far 0 43 0 - 7.6-29.6 Violated in 0 structures by 0.00 A. Peak 823 from nnoeabs.peaks (1.84, 8.26, 120.89 ppm; 2.85 A): 1 out of 7 assignments used, quality = 0.99: * HB VAL 66 + H VAL 66 OK 99 100 100 99 2.6-2.7 3002=81, 2.1/824=59...(11) HB2 LYS 44 - H VAL 66 far 0 63 0 - 8.0-9.7 HB3 PRO 84 - H ASP 88 far 0 61 0 - 8.5-12.6 HG3 PRO 19 - H VAL 66 far 0 71 0 - 9.1-9.5 HB2 GLU 37 - H VAL 66 far 0 65 0 - 9.5-12.4 HB2 GLU 22 - H ASP 88 far 0 69 0 - 9.7-29.5 HB3 GLU 37 - H VAL 66 far 0 85 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 824 from nnoeabs.peaks (1.04, 8.26, 120.89 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.99: * QG2 VAL 66 + H VAL 66 OK 99 100 100 99 2.0-2.1 3007=79, 2.1/823=60...(13) QD2 LEU 34 - H VAL 66 far 0 85 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 825 from nnoeabs.peaks (1.12, 8.26, 120.89 ppm; 3.94 A increased from 3.51 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 66 + H VAL 66 OK 100 100 100 100 3.7-3.8 3012=100, 2.1/824=93...(15) HG3 LYS 14 - H ASP 88 far 0 53 0 - 8.4-23.5 QG2 THR 13 - H ASP 88 far 0 59 0 - 9.7-21.6 QG2 THR 13 - H VAL 66 far 0 93 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 826 from nnoeabs.peaks (7.41, 7.41, 121.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + H ALA 67 OK 100 100 - 100 Peak 827 from nnoeabs.peaks (3.80, 7.41, 121.32 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + H ALA 67 OK 100 100 100 100 2.7-2.7 2.9=100 HD3 PRO 19 - H ALA 67 far 0 98 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 828 from nnoeabs.peaks (1.37, 7.41, 121.32 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 67 + H ALA 67 OK 100 100 100 100 2.2-2.2 2.9=98, 4045/315=35...(13) QB ALA 69 - H ALA 67 far 0 93 0 - 4.8-4.8 HG2 LYS 68 - H ALA 67 far 0 100 0 - 5.4-7.4 HB2 LYS 64 - H ALA 67 far 0 98 0 - 6.0-6.2 HG2 LYS 44 - H ALA 67 far 0 100 0 - 7.7-11.3 QB ALA 89 - H ALA 67 far 0 92 0 - 9.2-28.9 Violated in 0 structures by 0.00 A. Peak 829 from nnoeabs.peaks (7.98, 7.98, 115.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + H LYS 68 OK 100 100 - 100 Peak 830 from nnoeabs.peaks (3.54, 7.98, 115.46 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + H LYS 68 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 831 from nnoeabs.peaks (1.60, 7.98, 115.46 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 68 + H LYS 68 OK 100 100 100 100 2.1-2.2 3033=58, 1.8/832=52...(23) HD3 LYS 65 - H LYS 68 far 0 78 0 - 6.1-8.2 HD2 LYS 65 - H LYS 68 far 0 71 0 - 6.5-8.3 HG LEU 73 - H LYS 68 far 0 90 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 832 from nnoeabs.peaks (1.29, 7.98, 115.46 ppm; 3.58 A increased from 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 68 + H LYS 68 OK 100 100 100 100 3.2-3.5 1.8/831=87, 3043=75...(20) HG3 LYS 65 - H LYS 68 far 0 60 0 - 5.7-7.1 QB ALA 60 - H LYS 68 far 0 89 0 - 6.8-7.2 HG3 ARG 45 - H LYS 68 far 0 71 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 833 from nnoeabs.peaks (1.37, 7.98, 115.46 ppm; 2.77 A): 2 out of 6 assignments used, quality = 0.96: QB ALA 67 + H LYS 68 OK 90 100 100 90 2.5-2.6 4045=48, 828/315=39...(10) * HG2 LYS 68 + H LYS 68 OK 63 100 65 98 2.9-4.5 2.9/831=41, 2.9/832=33...(22) QB ALA 69 - H LYS 68 far 0 89 0 - 4.2-4.2 HB2 LYS 64 - H LYS 68 far 0 99 0 - 5.9-6.2 QB ALA 89 - H LYS 68 far 0 96 0 - 9.4-27.7 HG2 LYS 44 - H LYS 68 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 834 from nnoeabs.peaks (0.80, 7.98, 115.46 ppm; 4.10 A increased from 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 68 + H LYS 68 OK 100 100 100 100 3.6-4.1 2.9/831=81, 3063=72...(20) QG1 VAL 47 - H LYS 68 far 0 85 0 - 6.6-7.3 QD1 LEU 73 - H LYS 68 far 0 65 0 - 7.2-7.8 QG2 ILE 35 - H LYS 68 far 0 81 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 835 from nnoeabs.peaks (1.23, 7.98, 115.46 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: HD3 LYS 68 + H LYS 68 OK 100 100 100 100 4.0-4.3 3.5/831=77, 3.5/832=68...(24) ! HD2 LYS 68 - H LYS 68 far 0 100 0 - 5.1-5.3 QD1 LEU 34 - H LYS 68 far 0 98 0 - 6.1-6.4 HG13 ILE 35 - H LYS 68 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 836 from nnoeabs.peaks (1.23, 7.98, 115.46 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + H LYS 68 OK 100 100 100 100 4.0-4.3 3.5/831=77, 3.5/832=68...(24) HD2 LYS 68 - H LYS 68 far 0 100 0 - 5.1-5.3 QD1 LEU 34 - H LYS 68 far 0 97 0 - 6.1-6.4 HG13 ILE 35 - H LYS 68 far 0 100 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 837 from nnoeabs.peaks (2.23, 7.98, 115.46 ppm; 6.07 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 68 + H LYS 68 OK 100 100 100 100 5.0-6.2 3.0/836=96, 3095/831=95...(16) HG3 MET 11 - H LYS 68 far 4 73 5 - 6.2-12.0 Violated in 4 structures by 0.02 A. Peak 839 from nnoeabs.peaks (7.52, 7.52, 119.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 69 + H ALA 69 OK 100 100 - 100 Peak 840 from nnoeabs.peaks (3.87, 7.52, 119.82 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 69 + H ALA 69 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 841 from nnoeabs.peaks (1.38, 7.52, 119.82 ppm; 2.62 A): 1 out of 6 assignments used, quality = 0.92: * QB ALA 69 + H ALA 69 OK 92 100 100 92 2.0-2.1 2.9=72, 330/328=34...(8) QB ALA 67 - H ALA 69 far 0 93 0 - 4.4-4.5 HG2 LYS 68 - H ALA 69 far 0 89 0 - 4.8-5.0 HB2 LYS 64 - H ALA 69 far 0 76 0 - 8.0-8.3 QB ALA 89 - H ALA 69 far 0 60 0 - 8.4-25.8 HB3 LEU 12 - H ALA 69 far 0 98 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 842 from nnoeabs.peaks (8.33, 8.33, 115.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 70 + H TYR 70 OK 100 100 - 100 Peak 843 from nnoeabs.peaks (4.40, 8.33, 115.27 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + H TYR 70 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 844 from nnoeabs.peaks (2.98, 8.33, 115.27 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.98: * HB2 TYR 70 + H TYR 70 OK 98 100 100 98 2.2-2.3 1.8/845=50, 2.5/847=46...(14) HE2 LYS 91 - H TYR 70 far 0 85 0 - 8.7-37.2 Violated in 0 structures by 0.00 A. Peak 845 from nnoeabs.peaks (3.32, 8.33, 115.27 ppm; 3.69 A increased from 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + H TYR 70 OK 100 100 100 100 3.5-3.5 1.8/844=89, 4.0=80...(14) Violated in 0 structures by 0.00 A. Peak 846 from nnoeabs.peaks (6.80, 8.33, 115.27 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + H TYR 70 OK 100 100 100 100 4.9-5.1 2.2/847=100, 4.4/844=83...(13) QD TYR 32 - H TYR 70 far 0 89 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 847 from nnoeabs.peaks (7.33, 8.33, 115.27 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + H TYR 70 OK 100 100 100 100 3.2-3.4 2.5/844=72, 4577/3.0=59...(17) Violated in 0 structures by 0.00 A. Peak 848 from nnoeabs.peaks (8.13, 8.13, 126.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 71 + H ALA 71 OK 100 100 - 100 Peak 849 from nnoeabs.peaks (3.97, 8.13, 126.46 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 71 + H ALA 71 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 72 - H ALA 71 far 0 100 0 - 5.0-5.3 HA PRO 19 - H ALA 71 far 0 81 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 850 from nnoeabs.peaks (1.52, 8.13, 126.46 ppm; 2.76 A): 1 out of 3 assignments used, quality = 0.99: * QB ALA 71 + H ALA 71 OK 99 100 100 99 2.2-2.2 2.9=84, 4063/337=37...(18) QB ALA 72 - H ALA 71 far 0 65 0 - 4.0-4.4 HD3 LYS 64 - H ALA 71 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 851 from nnoeabs.peaks (8.35, 8.35, 118.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 72 + H ALA 72 OK 100 100 - 100 Peak 852 from nnoeabs.peaks (3.96, 8.35, 118.23 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 72 + H ALA 72 OK 100 100 100 100 2.9-2.9 2.9=100 HA ALA 71 + H ALA 72 OK 98 100 100 98 3.5-3.5 3.6=65, 2.1/4063=59...(10) HA PRO 19 - H ALA 72 far 0 68 0 - 6.6-6.9 HA LEU 23 - H ALA 72 far 0 57 0 - 8.4-8.5 HA LEU 76 - H ALA 72 far 0 81 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 853 from nnoeabs.peaks (1.49, 8.35, 118.23 ppm; 2.57 A): 2 out of 2 assignments used, quality = 0.98: * QB ALA 72 + H ALA 72 OK 97 100 100 97 2.1-2.2 2.9=67, 342/1004=30...(16) QB ALA 71 + H ALA 72 OK 55 65 100 84 2.6-2.8 2.9/337=34, 4063=34...(12) Violated in 0 structures by 0.00 A. Peak 854 from nnoeabs.peaks (8.57, 8.57, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 855 from nnoeabs.peaks (3.91, 8.57, 117.62 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 73 + H LEU 73 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 76 - H LEU 73 far 0 63 0 - 7.2-7.5 HA LEU 23 - H LEU 73 far 0 85 0 - 7.7-8.0 HA GLU 22 - H LEU 73 far 0 76 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 856 from nnoeabs.peaks (1.75, 8.57, 117.62 ppm; 3.58 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.4-3.6 3168=100, 1.8/857=84...(16) QB ALA 74 - H LEU 73 far 4 78 5 - 4.2-4.4 QE MET 11 - H LEU 73 far 0 92 0 - 5.0-7.2 HB3 MET 48 - H LEU 73 far 0 100 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 857 from nnoeabs.peaks (1.67, 8.57, 117.62 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.4 3175=67, 1.8/3168=56...(17) HB3 LYS 91 - H LEU 73 far 0 90 0 - 9.4-33.0 HB2 LYS 14 - H LEU 73 far 0 71 0 - 9.6-12.5 HB2 LEU 30 - H LEU 73 far 0 83 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 858 from nnoeabs.peaks (1.62, 8.57, 117.62 ppm; 3.23 A): 1 out of 11 assignments used, quality = 0.90: * HG LEU 73 + H LEU 73 OK 90 100 90 100 2.3-4.1 3182=64, 3185/857=57...(13) HG LEU 85 - H LEU 73 far 0 93 0 - 7.3-23.8 HG LEU 23 - H LEU 73 far 0 99 0 - 7.4-7.7 HD3 LYS 91 - H LEU 73 far 0 87 0 - 7.5-33.1 HB2 LEU 12 - H LEU 73 far 0 83 0 - 7.8-11.2 HB2 LYS 68 - H LEU 73 far 0 90 0 - 7.9-8.6 HG LEU 87 - H LEU 73 far 0 98 0 - 8.2-23.3 HB2 LEU 87 - H LEU 73 far 0 83 0 - 8.8-23.9 HD2 LYS 91 - H LEU 73 far 0 85 0 - 9.1-32.4 HB3 LEU 85 - H LEU 73 far 0 63 0 - 9.4-22.0 HB2 LYS 14 - H LEU 73 far 0 63 0 - 9.6-12.5 Violated in 2 structures by 0.09 A. Peak 859 from nnoeabs.peaks (0.78, 8.57, 117.62 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + H LEU 73 OK 100 100 100 100 2.3-3.7 3189=94, 2.1/858=84...(19) QD1 LEU 23 - H LEU 73 far 0 96 0 - 5.3-5.7 QD1 LEU 30 - H LEU 73 far 0 99 0 - 7.3-7.8 HG3 LYS 68 - H LEU 73 far 0 65 0 - 8.1-8.8 QD2 LEU 79 - H LEU 73 far 0 98 0 - 9.4-9.6 HG2 LYS 26 - H LEU 73 far 0 63 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 860 from nnoeabs.peaks (0.84, 8.57, 117.62 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.5-4.1 2.1/858=82, 3167/3.0=72...(15) QB ALA 75 - H LEU 73 far 0 60 0 - 4.9-5.0 QD2 LEU 85 - H LEU 73 far 0 100 0 - 7.0-20.6 QD2 LEU 87 - H LEU 73 far 0 100 0 - 7.6-20.7 QD2 LEU 30 - H LEU 73 far 0 60 0 - 7.9-9.4 QG1 VAL 47 - H LEU 73 far 0 87 0 - 9.2-9.7 Violated in 2 structures by 0.03 A. Peak 861 from nnoeabs.peaks (7.80, 7.80, 121.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + H ALA 74 OK 100 100 - 100 Peak 862 from nnoeabs.peaks (4.15, 7.80, 121.01 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 74 + H ALA 74 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 863 from nnoeabs.peaks (1.77, 7.80, 121.01 ppm; 2.64 A): 1 out of 8 assignments used, quality = 0.96: * QB ALA 74 + H ALA 74 OK 96 100 100 96 2.1-2.2 3206=80, 352/350=37...(14) HB2 LEU 73 - H ALA 74 far 12 78 15 - 3.2-4.2 QE MET 11 - H ALA 74 far 0 99 0 - 6.5-8.5 HB2 LYS 91 - H ALA 74 far 0 89 0 - 6.6-33.4 HB3 MET 48 - H ALA 74 far 0 73 0 - 8.6-9.1 HD3 LYS 78 - H ALA 74 far 0 99 0 - 9.2-10.3 HB3 GLN 55 - H ALA 74 far 0 68 0 - 9.3-9.8 HB2 MET 48 - H ALA 74 far 0 87 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 864 from nnoeabs.peaks (7.36, 7.36, 121.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + H ALA 75 OK 100 100 - 100 Peak 865 from nnoeabs.peaks (2.05, 7.36, 121.32 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 75 + H ALA 75 OK 100 100 100 100 2.9-2.9 2.9=100 HB3 GLU 77 - H ALA 75 far 0 92 0 - 6.6-7.2 HB2 GLN 55 - H ALA 75 far 0 92 0 - 7.2-7.6 HG2 GLU 22 - H ALA 75 far 0 92 0 - 8.7-9.7 HG3 GLN 55 - H ALA 75 far 0 93 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 866 from nnoeabs.peaks (0.87, 7.36, 121.32 ppm; 2.70 A): 1 out of 8 assignments used, quality = 0.99: * QB ALA 75 + H ALA 75 OK 99 100 100 99 2.1-2.2 2.9=78, 4075/1007=31...(17) QD2 LEU 73 - H ALA 75 far 0 60 0 - 4.4-5.7 QD1 LEU 76 - H ALA 75 far 0 96 0 - 4.7-5.1 QD2 LEU 30 - H ALA 75 far 0 100 0 - 6.4-7.6 QD1 LEU 85 - H ALA 75 far 0 81 0 - 8.0-16.0 HB3 LEU 30 - H ALA 75 far 0 60 0 - 8.3-9.8 QD2 LEU 87 - H ALA 75 far 0 71 0 - 8.4-18.4 QD1 LEU 87 - H ALA 75 far 0 73 0 - 9.3-18.9 Violated in 0 structures by 0.00 A. Peak 867 from nnoeabs.peaks (8.54, 8.54, 118.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 76 + H LEU 76 OK 100 100 - 100 Peak 868 from nnoeabs.peaks (3.94, 8.54, 118.14 ppm; 3.37 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 76 + H LEU 76 OK 100 100 100 100 2.9-2.9 3.0=100 HA LEU 73 + H LEU 76 OK 57 63 100 91 3.1-3.3 4221=53, 3.6/1082=33...(8) HA ALA 72 - H LEU 76 far 0 81 0 - 4.5-4.7 HA LEU 23 - H LEU 76 far 0 98 0 - 6.0-6.2 HA ALA 71 - H LEU 76 far 0 68 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 869 from nnoeabs.peaks (1.95, 8.54, 118.14 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 76 + H LEU 76 OK 100 100 100 100 2.2-2.3 3222=67, 1.8/870=61...(16) HB2 GLU 77 - H LEU 76 far 0 95 0 - 4.8-6.0 HD2 LYS 78 - H LEU 76 far 0 71 0 - 7.0-7.8 HG2 PRO 19 - H LEU 76 far 0 93 0 - 7.2-7.8 HB3 PRO 81 - H LEU 76 far 0 73 0 - 8.5-9.9 HB3 GLU 22 - H LEU 76 far 0 100 0 - 9.1-9.5 HG3 PRO 81 - H LEU 76 far 0 68 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 870 from nnoeabs.peaks (1.46, 8.54, 118.14 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + H LEU 76 OK 100 100 100 100 3.5-3.6 1.8/869=82, 3229=75...(14) HG LEU 79 - H LEU 76 far 0 95 0 - 5.0-5.2 HG3 LYS 78 - H LEU 76 far 0 99 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 871 from nnoeabs.peaks (1.81, 8.54, 118.14 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 76 + H LEU 76 OK 100 100 100 100 2.7-3.0 3236=64, 3.0/869=51...(16) HD3 LYS 78 - H LEU 76 far 0 73 0 - 7.7-8.4 HB2 LYS 91 - H LEU 76 far 0 92 0 - 9.5-30.1 Violated in 0 structures by 0.00 A. Peak 872 from nnoeabs.peaks (0.88, 8.54, 118.14 ppm; 3.05 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 75 + H LEU 76 OK 93 96 100 97 2.8-2.9 4075=65, 2.9/1007=48...(14) * QD1 LEU 76 + H LEU 76 OK 83 100 85 98 3.4-3.7 2.1/871=56, 3243=46...(11) QD1 LEU 85 - H LEU 76 far 0 98 0 - 6.3-14.7 QD2 LEU 30 - H LEU 76 far 0 96 0 - 6.4-7.6 QD1 LEU 87 - H LEU 76 far 0 96 0 - 8.4-17.5 HB3 LEU 30 - H LEU 76 far 0 89 0 - 8.9-10.3 HD3 LYS 26 - H LEU 76 far 0 89 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 873 from nnoeabs.peaks (0.71, 8.54, 118.14 ppm; 4.21 A increased from 3.74 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + H LEU 76 OK 100 100 100 100 3.8-4.2 3250=100, 2.1/871=91...(9) QG1 VAL 50 - H LEU 76 far 0 85 0 - 5.2-5.3 QD1 LEU 79 - H LEU 76 far 0 81 0 - 5.7-6.0 QG2 VAL 20 - H LEU 76 far 0 93 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 874 from nnoeabs.peaks (8.26, 8.26, 115.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 77 + H GLU 77 OK 100 100 - 100 Peak 875 from nnoeabs.peaks (3.87, 8.26, 115.68 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 77 + H GLU 77 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 69 - H GLU 77 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 876 from nnoeabs.peaks (1.96, 8.26, 115.68 ppm; 3.06 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLU 77 + H GLU 77 OK 97 100 100 97 2.7-3.6 3263=62, 1.8/3269=51...(7) HB2 LEU 76 + H GLU 77 OK 91 95 100 96 2.5-2.7 1.8/359=47, 4077=40...(13) HB3 PRO 19 - H GLU 77 far 0 71 0 - 6.2-6.6 HB2 PRO 19 - H GLU 77 far 0 81 0 - 6.5-6.8 HB3 PRO 81 - H GLU 77 far 0 97 0 - 6.5-7.8 HG2 PRO 19 - H GLU 77 far 0 100 0 - 8.4-8.9 HB3 GLU 22 - H GLU 77 far 0 90 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 877 from nnoeabs.peaks (2.07, 8.26, 115.68 ppm; 3.71 A increased from 3.12 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 77 + H GLU 77 OK 100 100 100 100 2.9-3.6 3269=100, 1.8/3263=77...(6) HA ALA 75 - H GLU 77 far 0 92 0 - 4.4-4.9 HG2 GLU 22 - H GLU 77 far 0 100 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 878 from nnoeabs.peaks (2.22, 8.26, 115.68 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 77 + H GLU 77 OK 100 100 100 100 1.9-2.4 3275=100, 1.8/879=79...(11) Violated in 0 structures by 0.00 A. Peak 879 from nnoeabs.peaks (2.46, 8.26, 115.68 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 77 + H GLU 77 OK 100 100 100 100 2.0-3.5 3281=97, 1.8/3275=68...(12) Violated in 0 structures by 0.00 A. Peak 880 from nnoeabs.peaks (7.20, 7.20, 115.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 78 + H LYS 78 OK 100 100 - 100 Peak 881 from nnoeabs.peaks (4.26, 7.20, 115.52 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 78 + H LYS 78 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 85 - H LYS 78 far 0 100 0 - 7.9-14.3 Violated in 0 structures by 0.00 A. Peak 882 from nnoeabs.peaks (1.99, 7.20, 115.52 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.97: * HB2 LYS 78 + H LYS 78 OK 97 100 100 97 2.3-2.3 1.8/883=67, 4.0=48...(11) HB3 PRO 81 - H LYS 78 far 0 73 0 - 5.3-7.0 HB3 PRO 19 - H LYS 78 far 0 97 0 - 8.6-9.1 HB2 PRO 19 - H LYS 78 far 0 93 0 - 8.6-9.0 HB2 LEU 23 - H LYS 78 far 0 78 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 883 from nnoeabs.peaks (1.87, 7.20, 115.52 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LYS 78 + H LYS 78 OK 99 100 100 99 2.8-2.9 1.8/882=71, 4.0=50...(12) HG2 PRO 81 - H LYS 78 far 0 97 0 - 7.4-7.5 HG3 PRO 19 - H LYS 78 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 884 from nnoeabs.peaks (1.70, 7.20, 115.52 ppm; 4.67 A increased from 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + H LYS 78 OK 100 100 100 100 4.4-4.6 2.8/882=93, 2.8/883=92...(13) HB3 LYS 91 - H LYS 78 far 0 93 0 - 9.9-30.0 Violated in 0 structures by 0.00 A. Peak 885 from nnoeabs.peaks (1.46, 7.20, 115.52 ppm; 4.45 A increased from 3.96 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + H LYS 78 OK 100 100 100 100 4.2-4.3 2.8/882=89, 2.8/883=88...(13) HG LEU 79 + H LYS 78 OK 85 85 100 100 4.4-4.6 374/369=86, 2.1/5811=66...(12) HB3 LEU 76 - H LYS 78 far 0 99 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 886 from nnoeabs.peaks (1.92, 7.20, 115.52 ppm; 3.40 A): 0 out of 3 assignments used, quality = 0.00: ! HD2 LYS 78 - H LYS 78 far 0 100 0 - 4.6-4.9 HB2 LEU 76 - H LYS 78 far 0 71 0 - 4.7-4.9 HG3 PRO 81 - H LYS 78 far 0 100 0 - 6.5-6.7 Violated in 20 structures by 0.80 A. Peak 887 from nnoeabs.peaks (1.78, 7.20, 115.52 ppm; 4.88 A increased from 4.11 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 74 + H LYS 78 OK 98 99 100 99 4.5-4.8 2.1/4233=83, 5732/363=60...(6) * HD3 LYS 78 + H LYS 78 OK 65 100 65 100 5.3-5.6 3350/883=91, 3.7/882=85...(12) HG LEU 76 - H LYS 78 far 0 73 0 - 6.0-6.3 HB2 LYS 91 - H LYS 78 far 0 98 0 - 8.4-31.0 HB2 ARG 27 - H LYS 78 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 890 from nnoeabs.peaks (8.19, 8.19, 115.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LEU 79 OK 100 100 - 100 Peak 891 from nnoeabs.peaks (4.01, 8.19, 115.31 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + H LEU 79 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 892 from nnoeabs.peaks (1.25, 8.19, 115.31 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + H LEU 79 OK 100 100 100 100 2.7-2.7 3384=59, 1.8/893=57...(15) HB3 LEU 23 - H LEU 79 far 0 99 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 893 from nnoeabs.peaks (0.38, 8.19, 115.31 ppm; 3.69 A increased from 3.48 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + H LEU 79 OK 100 100 100 100 3.6-3.6 1.8/892=85, 3391=78...(12) Violated in 0 structures by 0.00 A. Peak 894 from nnoeabs.peaks (1.48, 8.19, 115.31 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + H LEU 79 OK 100 100 100 100 2.1-2.3 2.1/896=56, 3398=47...(17) HG3 LYS 78 - H LEU 79 far 0 85 0 - 4.3-4.6 HB3 LEU 76 - H LEU 79 far 0 95 0 - 6.1-6.2 QB ALA 72 - H LEU 79 far 0 87 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 895 from nnoeabs.peaks (0.74, 8.19, 115.31 ppm; 3.96 A increased from 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 79 + H LEU 79 OK 100 100 100 100 3.7-3.8 2.1/894=89, 2.1/896=84...(14) QD2 LEU 76 - H LEU 79 far 0 81 0 - 5.6-5.9 HG2 LYS 26 - H LEU 79 far 0 97 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 896 from nnoeabs.peaks (0.78, 8.19, 115.31 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + H LEU 79 OK 100 100 100 100 2.2-2.4 2.1/894=71, 3412=69...(17) QD1 LEU 23 - H LEU 79 far 0 100 0 - 5.2-5.4 QD1 LEU 73 - H LEU 79 far 0 98 0 - 7.8-9.9 QD1 LEU 30 - H LEU 79 far 0 92 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 897 from nnoeabs.peaks (7.86, 7.86, 116.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + H PHE 80 OK 100 100 - 100 Peak 898 from nnoeabs.peaks (5.05, 7.86, 116.55 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 80 + H PHE 80 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 899 from nnoeabs.peaks (3.18, 7.86, 116.55 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.98: * HB2 PHE 80 + H PHE 80 OK 98 100 100 98 2.7-2.8 4.0=56, 1.8/900=53...(12) HD3 PRO 81 - H PHE 80 far 0 78 0 - 3.9-4.0 HB2 PHE 57 - H PHE 80 far 0 95 0 - 9.5-9.7 HD2 ARG 27 - H PHE 80 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 900 from nnoeabs.peaks (2.91, 7.86, 116.55 ppm; 3.95 A increased from 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 80 + H PHE 80 OK 100 100 100 100 3.8-3.8 4.0=96, 1.8/899=90...(10) HE3 LYS 14 - H PHE 80 far 0 100 0 - 8.0-17.1 HB2 ASP 53 - H PHE 80 far 0 95 0 - 8.4-9.4 HE2 LYS 14 - H PHE 80 far 0 100 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 901 from nnoeabs.peaks (7.03, 7.86, 116.55 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + H PHE 80 OK 100 100 100 100 4.6-4.8 2.2/4713=78, 4724/381=69...(13) Violated in 0 structures by 0.00 A. Peak 902 from nnoeabs.peaks (7.20, 7.86, 116.55 ppm; 3.46 A increased from 3.26 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 80 + H PHE 80 OK 100 100 100 100 3.3-3.4 2.5/899=64, 3424/3.0=56...(18) H LYS 78 + H PHE 80 OK 97 99 100 97 3.6-3.9 369/379=63, 5823=39...(14) QE PHE 57 - H PHE 80 far 0 99 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 903 from nnoeabs.peaks (8.54, 8.54, 120.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 82 + H ASP 82 OK 100 100 - 100 Peak 904 from nnoeabs.peaks (4.62, 8.54, 120.09 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 82 + H ASP 82 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 905 from nnoeabs.peaks (2.69, 8.54, 120.09 ppm; 3.80 A increased from 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 82 + H ASP 82 OK 100 100 100 100 3.1-3.8 3502=100, 1.8/906=91, 395/393=50 HB3 ASN 90 - H ASP 82 far 0 60 0 - 9.4-25.3 Violated in 0 structures by 0.00 A. Peak 906 from nnoeabs.peaks (2.59, 8.54, 120.09 ppm; 3.08 A): 1 out of 1 assignment used, quality = 0.90: * HB3 ASP 82 + H ASP 82 OK 90 100 100 90 2.1-3.1 3506=65, 1.8/3502=53...(4) Violated in 4 structures by 0.01 A. Peak 907 from nnoeabs.peaks (8.07, 8.07, 116.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 83 + H THR 83 OK 100 100 - 100 Peak 908 from nnoeabs.peaks (4.57, 8.07, 116.49 ppm; 3.07 A increased from 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 83 + H THR 83 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 909 from nnoeabs.peaks (4.12, 8.07, 116.49 ppm; 3.65 A increased from 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 83 + H THR 83 OK 100 100 100 100 3.4-3.6 3514=96, 2.1/910=67...(5) HA LYS 14 - H THR 83 far 0 73 0 - 8.7-14.9 Violated in 0 structures by 0.00 A. Peak 910 from nnoeabs.peaks (1.21, 8.07, 116.49 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.99: * QG2 THR 83 + H THR 83 OK 99 100 100 99 2.2-3.6 3.9=82, 2.1/909=69...(6) HG3 LYS 26 - H THR 83 far 0 99 0 - 8.2-14.0 HG2 LYS 14 - H THR 83 far 0 97 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 911 from nnoeabs.peaks (8.31, 8.31, 122.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 85 + H LEU 85 OK 100 100 - 100 Peak 912 from nnoeabs.peaks (4.26, 8.31, 122.42 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 85 + H LEU 85 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 87 - H LEU 85 far 0 90 0 - 6.2-9.1 HA ALA 89 - H LEU 85 far 0 99 0 - 9.2-14.1 HA LYS 78 - H LEU 85 far 0 100 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 913 from nnoeabs.peaks (1.51, 8.31, 122.42 ppm; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 85 + H LEU 85 OK 100 100 100 100 3.0-4.0 3578=94, 1.8/3585=77...(18) HB3 LEU 87 - H LEU 85 far 0 85 0 - 6.5-9.7 HB3 LYS 26 - H LEU 85 far 0 100 0 - 8.1-20.8 HG3 ARG 27 - H LEU 85 far 0 100 0 - 9.7-22.2 Violated in 3 structures by 0.02 A. Peak 914 from nnoeabs.peaks (1.59, 8.31, 122.42 ppm; 3.76 A increased from 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 85 + H LEU 85 OK 100 100 100 100 2.3-3.9 3585=97, 1.8/913=71...(22) HG LEU 85 + H LEU 85 OK 70 93 75 99 1.8-4.7 3.0/3585=57, 3.0/913=55...(21) HD3 LYS 14 - H LEU 85 far 0 99 0 - 4.8-16.0 HB2 LEU 87 - H LEU 85 far 0 99 0 - 4.8-10.0 HG LEU 87 - H LEU 85 far 0 85 0 - 5.0-11.2 HD2 LYS 14 - H LEU 85 far 0 99 0 - 6.1-17.5 Violated in 0 structures by 0.00 A. Peak 915 from nnoeabs.peaks (1.60, 8.31, 122.42 ppm; 3.76 A increased from 3.17 A): 2 out of 6 assignments used, quality = 0.98: HB3 LEU 85 + H LEU 85 OK 93 93 100 100 2.3-3.9 3585=91, 1.8/913=71...(22) * HG LEU 85 + H LEU 85 OK 75 100 75 99 1.8-4.7 3.0/3585=57, 3.0/913=55...(21) HD3 LYS 14 - H LEU 85 far 0 78 0 - 4.8-16.0 HB2 LEU 87 - H LEU 85 far 0 99 0 - 4.8-10.0 HG LEU 87 - H LEU 85 far 0 100 0 - 5.0-11.2 HD2 LYS 14 - H LEU 85 far 0 81 0 - 6.1-17.5 Violated in 0 structures by 0.00 A. Peak 916 from nnoeabs.peaks (0.89, 8.31, 122.42 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 85 + H LEU 85 OK 100 100 100 100 1.8-2.9 4.7=100 QD1 LEU 87 - H LEU 85 poor 8 100 25 31 4.2-10.1 409/1013=21, 3599=6...(4) HD3 LYS 26 - H LEU 85 far 0 99 0 - 7.7-21.0 QD1 LEU 76 - H LEU 85 far 0 98 0 - 8.3-16.9 Violated in 0 structures by 0.00 A. Peak 917 from nnoeabs.peaks (0.84, 8.31, 122.42 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 85 + H LEU 85 OK 100 100 100 100 1.8-4.3 4.7=100 QD2 LEU 87 - H LEU 85 far 15 99 15 - 2.4-10.0 HD2 LYS 26 - H LEU 85 far 0 95 0 - 6.2-21.0 QD2 LEU 73 - H LEU 85 far 0 100 0 - 6.8-15.7 Violated in 0 structures by 0.00 A. Peak 918 from nnoeabs.peaks (8.25, 8.25, 124.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 86 + H ALA 86 OK 100 100 - 100 Peak 919 from nnoeabs.peaks (4.29, 8.25, 124.92 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 86 + H ALA 86 OK 100 100 100 100 2.3-2.9 3.0=100 HA MET 11 - H ALA 86 far 0 65 0 - 8.6-26.0 Violated in 0 structures by 0.00 A. Peak 920 from nnoeabs.peaks (1.34, 8.25, 124.92 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 86 + H ALA 86 OK 100 100 100 100 2.3-2.9 2.9=100 QB ALA 89 - H ALA 86 far 0 92 0 - 4.9-10.3 HG3 LYS 91 - H ALA 86 far 0 97 0 - 6.3-18.0 HG2 LYS 91 - H ALA 86 far 0 97 0 - 7.9-18.9 Violated in 0 structures by 0.00 A. Peak 921 from nnoeabs.peaks (8.19, 8.19, 121.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 922 from nnoeabs.peaks (4.24, 8.19, 121.50 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 87 + H LEU 87 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 85 + H LEU 87 OK 28 90 50 63 3.4-6.2 405/1015=33, 3619=13...(7) HA ALA 89 - H LEU 87 far 0 98 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 923 from nnoeabs.peaks (1.60, 8.19, 121.50 ppm; 2.90 A): 2 out of 8 assignments used, quality = 0.80: * HB2 LEU 87 + H LEU 87 OK 62 100 70 88 2.1-4.0 3.9=41, 4.2/414=22...(21) HG LEU 87 + H LEU 87 OK 47 97 55 88 2.2-4.6 3.0/3626=26, 3640=19...(20) HB3 LEU 85 - H LEU 87 far 10 99 10 - 2.8-7.3 HG LEU 85 - H LEU 87 far 0 99 0 - 3.5-8.5 HD3 LYS 14 - H LEU 87 far 0 90 0 - 5.3-20.3 HD2 LYS 14 - H LEU 87 far 0 92 0 - 6.1-21.9 HG LEU 73 - H LEU 87 far 0 83 0 - 8.6-21.9 HB2 LEU 12 - H LEU 87 far 0 100 0 - 9.2-25.4 Violated in 1 structures by 0.00 A. Peak 924 from nnoeabs.peaks (1.53, 8.19, 121.50 ppm; 4.06 A increased from 3.42 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + H LEU 87 OK 100 100 100 100 2.7-3.9 3.9=100 HB2 LEU 85 + H LEU 87 OK 50 85 70 85 2.7-6.5 4.3/1014=45, 3633=33...(8) HD2 LYS 17 - H LEU 87 far 0 76 0 - 8.7-28.6 HB3 LYS 26 - H LEU 87 far 0 93 0 - 9.4-23.3 HG3 ARG 27 - H LEU 87 far 0 93 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 925 from nnoeabs.peaks (1.61, 8.19, 121.50 ppm; 2.90 A): 2 out of 10 assignments used, quality = 0.79: HB2 LEU 87 + H LEU 87 OK 60 97 70 88 2.1-4.0 3.9=41, 4.2/414=22...(21) * HG LEU 87 + H LEU 87 OK 49 100 55 89 2.2-4.6 3.0/3626=26, 3640=20...(20) HB3 LEU 85 - H LEU 87 far 8 85 10 - 2.8-7.3 HG LEU 85 - H LEU 87 far 0 100 0 - 3.5-8.5 HD2 LYS 91 - H LEU 87 far 0 63 0 - 5.2-16.9 HD3 LYS 14 - H LEU 87 far 0 65 0 - 5.3-20.3 HD2 LYS 14 - H LEU 87 far 0 68 0 - 6.1-21.9 HD3 LYS 91 - H LEU 87 far 0 65 0 - 6.9-17.5 HG LEU 73 - H LEU 87 far 0 98 0 - 8.6-21.9 HB2 LEU 12 - H LEU 87 far 0 97 0 - 9.2-25.4 Violated in 1 structures by 0.00 A. Peak 926 from nnoeabs.peaks (0.89, 8.19, 121.50 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 87 + H LEU 87 OK 100 100 100 100 2.0-4.4 4.7=100 QD1 LEU 85 + H LEU 87 OK 46 100 55 84 4.0-7.1 409/1014=32, 2.1/927=31...(7) HD3 LYS 26 - H LEU 87 far 0 100 0 - 7.0-24.3 QD1 LEU 76 - H LEU 87 far 0 96 0 - 8.9-18.6 Violated in 0 structures by 0.00 A. Peak 927 from nnoeabs.peaks (0.84, 8.19, 121.50 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 2.5-4.8 4.7=100 QD2 LEU 85 + H LEU 87 OK 72 99 80 91 1.9-6.0 3654=37, 5963/3.7=34...(10) QD2 LEU 73 - H LEU 87 far 0 100 0 - 5.8-16.9 HD2 LYS 26 - H LEU 87 far 0 99 0 - 6.3-24.1 Violated in 0 structures by 0.00 A. Peak 928 from nnoeabs.peaks (8.25, 8.25, 120.58 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ASP 88 + H ASP 88 OK 100 100 - 100 H GLU 22 + H GLU 22 OK 66 66 - 100 H VAL 66 + H VAL 66 OK 61 61 - 100 Peak 929 from nnoeabs.peaks (4.53, 8.25, 120.58 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 88 + H ASP 88 OK 100 100 100 100 2.3-2.9 3.0=100 HA ASP 88 - H GLU 22 far 0 81 0 - 8.2-30.9 Violated in 0 structures by 0.00 A. Peak 930 from nnoeabs.peaks (2.67, 8.25, 120.58 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 88 + H ASP 88 OK 100 100 100 100 2.2-4.0 3.6=100 HE2 LYS 44 - H VAL 66 far 0 48 0 - 8.2-10.6 HB2 ASP 88 - H GLU 22 far 0 81 0 - 9.0-33.1 Violated in 2 structures by 0.02 A. Peak 931 from nnoeabs.peaks (2.58, 8.25, 120.58 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.91: * HB3 ASP 88 + H ASP 88 OK 91 100 100 91 2.3-3.5 3.6=87, 4135/4.6=26 HB2 PHE 46 - H VAL 66 far 0 68 0 - 6.1-7.0 HB3 ASP 88 - H GLU 22 far 0 81 0 - 9.3-33.0 Violated in 2 structures by 0.01 A. Peak 932 from nnoeabs.peaks (8.11, 8.11, 123.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 89 + H ALA 89 OK 100 100 - 100 Peak 933 from nnoeabs.peaks (4.25, 8.11, 123.94 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 89 + H ALA 89 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 87 - H ALA 89 poor 16 98 25 64 3.1-6.7 415/4.6=40, 3.0/6026=34, 1876=8 HA LEU 85 - H ALA 89 far 0 99 0 - 7.0-11.8 HA LYS 78 - H ALA 89 far 0 100 0 - 8.9-26.4 Violated in 0 structures by 0.00 A. Peak 934 from nnoeabs.peaks (1.35, 8.11, 123.94 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 89 + H ALA 89 OK 100 100 100 100 2.0-2.9 2.9=100 QB ALA 86 - H ALA 89 far 5 92 5 - 2.8-9.0 HG3 LYS 91 - H ALA 89 far 0 100 0 - 4.7-10.7 HG2 LYS 91 - H ALA 89 far 0 100 0 - 5.2-11.5 QB ALA 69 - H ALA 89 far 0 60 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 935 from nnoeabs.peaks (8.38, 8.38, 117.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASN 90 + H ASN 90 OK 100 100 - 100 Peak 936 from nnoeabs.peaks (4.67, 8.38, 117.47 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 90 + H ASN 90 OK 100 100 100 100 2.3-2.9 3.0=100 HA PHE 57 - H ASN 90 far 0 89 0 - 8.4-32.6 Violated in 0 structures by 0.00 A. Peak 937 from nnoeabs.peaks (2.83, 8.38, 117.47 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 90 + H ASN 90 OK 100 100 100 100 2.1-3.8 4.0=100 HE3 LYS 17 - H ASN 90 far 0 73 0 - 6.0-34.0 HE2 LYS 17 - H ASN 90 far 0 93 0 - 6.4-33.8 HB3 PHE 57 - H ASN 90 far 0 63 0 - 9.1-29.9 Violated in 0 structures by 0.00 A. Peak 938 from nnoeabs.peaks (2.71, 8.38, 117.47 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.97: * HB3 ASN 90 + H ASN 90 OK 97 100 100 97 2.3-3.9 4.0=96, 4.6/1018=34 Violated in 0 structures by 0.00 A. Peak 940 from nnoeabs.peaks (6.89, 8.38, 117.47 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 90 + H ASN 90 OK 100 100 100 100 3.1-6.1 5.2=100 Violated in 0 structures by 0.00 A. Peak 941 from nnoeabs.peaks (7.72, 7.72, 126.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 91 + H LYS 91 OK 100 100 - 100 Peak 942 from nnoeabs.peaks (4.10, 7.72, 126.14 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 91 + H LYS 91 OK 100 100 100 100 2.8-2.9 2.9=100 HA3 GLY 61 - H LYS 91 far 0 65 0 - 6.9-40.2 HB2 SER 62 - H LYS 91 far 0 90 0 - 9.3-42.2 HA LYS 14 - H LYS 91 far 0 100 0 - 9.3-33.6 Violated in 0 structures by 0.00 A. Peak 943 from nnoeabs.peaks (1.79, 7.72, 126.14 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 91 + H LYS 91 OK 100 100 100 100 2.2-3.9 4.0=100 QB ALA 74 - H LYS 91 far 4 89 5 - 4.6-28.1 HD3 LYS 78 - H LYS 91 far 0 98 0 - 6.7-33.0 QE MET 11 - H LYS 91 far 0 73 0 - 7.7-28.9 Violated in 0 structures by 0.00 A. Peak 944 from nnoeabs.peaks (1.69, 7.72, 126.14 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: * HB3 LYS 91 + H LYS 91 OK 98 100 100 98 2.2-3.6 4.0=93, 3.0/945=22...(7) HB3 LEU 73 - H LYS 91 far 0 90 0 - 8.0-30.9 HG2 LYS 78 - H LYS 91 far 0 93 0 - 8.3-33.9 Violated in 0 structures by 0.00 A. Peak 945 from nnoeabs.peaks (1.35, 7.72, 126.14 ppm; 4.59 A): 3 out of 5 assignments used, quality = 1.00: * HG2 LYS 91 + H LYS 91 OK 100 100 100 100 2.0-4.7 4.6=97, 3.0/944=76...(4) HG3 LYS 91 + H LYS 91 OK 100 100 100 100 2.2-4.9 4.6=97, 3.0/944=76...(4) QB ALA 89 + H LYS 91 OK 23 100 40 59 3.1-6.1 3.6/1018=57, 3702/2.9=2 QB ALA 86 - H LYS 91 far 0 97 0 - 5.9-14.2 HB3 LYS 56 - H LYS 91 far 0 65 0 - 9.9-39.2 Violated in 0 structures by 0.00 A. Peak 946 from nnoeabs.peaks (1.35, 7.72, 126.14 ppm; 4.59 A): 3 out of 5 assignments used, quality = 1.00: HG2 LYS 91 + H LYS 91 OK 100 100 100 100 2.0-4.7 4.6=97, 3.0/944=76...(4) * HG3 LYS 91 + H LYS 91 OK 100 100 100 100 2.2-4.9 4.6=97, 3.0/944=76...(4) QB ALA 89 + H LYS 91 OK 23 100 40 59 3.1-6.1 3.6/1018=57, 3702/2.9=2 QB ALA 86 - H LYS 91 far 0 97 0 - 5.9-14.2 HB3 LYS 56 - H LYS 91 far 0 65 0 - 9.9-39.2 Violated in 0 structures by 0.00 A. Peak 951 from nnoeabs.peaks (7.86, 8.10, 119.73 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: * H LEU 12 + H MET 11 OK 99 100 100 99 1.9-4.6 4.6=99 HD21 ASN 24 - H LEU 30 far 0 51 0 - 6.5-7.5 H LYS 65 - H MET 11 far 0 97 0 - 8.1-15.0 Violated in 2 structures by 0.00 A. Peak 952 from nnoeabs.peaks (8.44, 7.86, 120.41 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + H LEU 12 OK 100 100 100 100 3.3-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 956 from nnoeabs.peaks (7.60, 8.29, 108.56 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.90: * H LYS 17 + H GLY 16 OK 90 100 100 90 1.8-4.5 4.6=77, 4290/4.5=26...(5) H VAL 20 - H GLY 16 far 0 100 0 - 8.3-11.9 Violated in 3 structures by 0.04 A. Peak 958 from nnoeabs.peaks (7.12, 7.59, 116.61 ppm; 3.13 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + H VAL 20 OK 100 100 100 100 2.9-3.0 59=95, 61/1491=45...(15) HD22 ASN 18 + H VAL 20 OK 31 100 40 78 2.3-5.1 4.6/4387=16, 6065=15...(14) Violated in 0 structures by 0.00 A. Peak 959 from nnoeabs.peaks (8.23, 7.12, 119.06 ppm; 3.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + H MET 21 OK 100 100 100 100 2.5-2.6 64=100, 67/574=39...(13) Violated in 0 structures by 0.00 A. Peak 960 from nnoeabs.peaks (8.38, 8.23, 120.42 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 23 + H GLU 22 OK 100 100 100 100 2.9-3.0 71=97, 73/580=48...(12) H ASN 90 - H ASP 88 far 4 78 5 - 3.9-8.1 H ASN 90 - H GLU 22 far 0 99 0 - 9.8-29.0 Violated in 0 structures by 0.00 A. Peak 961 from nnoeabs.peaks (7.74, 8.38, 119.18 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + H LEU 23 OK 100 100 100 100 2.7-2.8 77=100, 79/586=47...(16) Violated in 0 structures by 0.00 A. Peak 962 from nnoeabs.peaks (7.36, 7.74, 116.98 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + H ASN 24 OK 100 100 100 100 2.5-2.6 84=93, 87/594=40...(11) H ALA 75 - H ASN 24 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 963 from nnoeabs.peaks (7.27, 7.36, 115.27 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + H GLU 25 OK 100 100 100 100 2.2-2.3 90=100, 92/599=35...(13) Violated in 0 structures by 0.00 A. Peak 964 from nnoeabs.peaks (8.16, 7.27, 116.25 ppm; 2.90 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + H LYS 26 OK 100 100 100 100 2.5-2.6 96=100, 618/606=37...(10) Violated in 0 structures by 0.00 A. Peak 965 from nnoeabs.peaks (8.35, 8.16, 120.88 ppm; 4.47 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 28 + H ARG 27 OK 100 100 100 100 4.4-4.5 107/3.0=91, 4.6=89...(11) H ASN 90 - H ARG 27 far 0 68 0 - 9.8-28.3 Violated in 1 structures by 0.00 A. Peak 966 from nnoeabs.peaks (8.59, 8.35, 122.42 ppm; 4.60 A increased from 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + H ARG 28 OK 100 100 100 100 2.5-4.5 4.7=97, 115/3.0=92...(13) Violated in 0 structures by 0.00 A. Peak 967 from nnoeabs.peaks (8.11, 8.59, 108.95 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 30 + H GLY 29 OK 99 100 100 99 1.8-3.0 122=97, 4588/3882=46...(4) Violated in 0 structures by 0.00 A. Peak 968 from nnoeabs.peaks (8.49, 8.11, 119.36 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + H LEU 30 OK 100 100 100 100 4.4-4.5 125=98, 126/2.9=92...(8) Violated in 0 structures by 0.00 A. Peak 969 from nnoeabs.peaks (8.68, 8.49, 121.74 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + H LYS 31 OK 100 100 100 100 3.8-4.2 132=95, 133/3.0=92...(9) Violated in 0 structures by 0.00 A. Peak 970 from nnoeabs.peaks (9.44, 8.68, 124.25 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + H TYR 32 OK 100 100 100 100 4.0-4.3 143/3.0=88, 142=83...(9) H GLU 49 - H TYR 32 far 0 97 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 971 from nnoeabs.peaks (8.79, 9.44, 124.37 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + H GLU 33 OK 100 100 100 100 4.5-4.5 4.6=100 H PHE 57 - H GLU 33 far 0 99 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 972 from nnoeabs.peaks (8.98, 8.79, 126.77 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + H LEU 34 OK 100 100 100 100 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 973 from nnoeabs.peaks (7.56, 8.98, 126.94 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + H ILE 35 OK 100 100 100 100 2.1-2.2 161=100, 163/670=42...(15) Violated in 0 structures by 0.00 A. Peak 974 from nnoeabs.peaks (8.32, 7.56, 112.17 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 37 + H SER 36 OK 100 100 100 100 4.3-4.4 4.6=97, 3928/2.9=91...(6) H ALA 60 - H SER 36 far 0 99 0 - 8.7-9.3 H LYS 64 - H SER 36 far 0 65 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 975 from nnoeabs.peaks (8.48, 8.32, 125.04 ppm; 4.53 A increased from 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + H GLU 37 OK 100 100 100 100 3.7-4.3 172=100, 173/2.9=90...(6) Violated in 0 structures by 0.00 A. Peak 976 from nnoeabs.peaks (8.38, 8.48, 116.68 ppm; 4.58 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 39 + H THR 38 OK 100 100 100 100 4.1-4.4 4.6=96, 3936/3.0=82...(5) H GLY 40 - H THR 38 far 0 100 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 977 from nnoeabs.peaks (8.38, 8.38, 107.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + H GLY 39 OK 100 100 - 100 Reference assignment not found: H GLY 40 - H GLY 39 Peak 978 from nnoeabs.peaks (7.57, 7.99, 120.13 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 44 + H ASP 43 OK 100 100 100 100 2.2-4.0 189=100, 190/3.0=72 HD21 ASN 63 - H ASP 43 far 0 96 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 979 from nnoeabs.peaks (9.23, 8.63, 119.94 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: * H MET 48 + H VAL 47 OK 100 100 100 100 4.2-4.3 198=100, 199/3.0=94...(9) H MET 48 - H GLN 58 far 0 45 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 980 from nnoeabs.peaks (9.43, 9.23, 125.43 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + H MET 48 OK 100 100 100 100 4.4-4.5 4.6=92, 204/3.0=91...(15) H GLU 33 - H MET 48 far 0 97 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 981 from nnoeabs.peaks (9.16, 9.43, 121.51 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + H GLU 49 OK 100 100 100 100 4.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 982 from nnoeabs.peaks (8.06, 9.16, 125.16 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + H VAL 50 OK 100 100 100 100 4.2-4.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 983 from nnoeabs.peaks (9.38, 8.06, 129.13 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + H GLU 51 OK 100 100 100 100 4.1-4.2 221=95, 222/3.0=89...(14) Violated in 0 structures by 0.00 A. Peak 984 from nnoeabs.peaks (9.15, 9.38, 126.81 ppm; 4.65 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + H VAL 52 OK 100 100 100 100 4.2-4.2 4.6=100 H VAL 50 - H VAL 52 far 0 99 0 - 5.6-5.7 HE ARG 27 - H VAL 52 far 0 85 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 985 from nnoeabs.peaks (8.78, 9.15, 127.12 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 54 + H ASP 53 OK 100 100 100 100 2.5-2.6 232=98, 233/744=65...(12) H PHE 57 - H ASP 53 far 0 90 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 986 from nnoeabs.peaks (8.02, 8.78, 103.19 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 55 + H GLY 54 OK 99 100 100 99 2.3-2.4 236=90, 3.6/748=45...(17) Violated in 0 structures by 0.00 A. Peak 987 from nnoeabs.peaks (8.20, 8.02, 121.22 ppm; 4.45 A increased from 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + H GLN 55 OK 100 100 100 100 4.4-4.4 240/2.9=94, 239=89...(12) H LEU 79 - H GLN 55 far 0 98 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 988 from nnoeabs.peaks (8.80, 8.20, 120.64 ppm; 4.53 A increased from 4.27 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 57 + H LYS 56 OK 100 100 100 100 4.4-4.5 247=95, 3991/3.0=86...(12) H ASN 18 - H GLU 22 far 6 40 15 - 5.0-5.9 H GLY 54 - H LYS 56 far 0 90 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 989 from nnoeabs.peaks (8.64, 8.80, 121.50 ppm; 4.56 A increased from 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 58 + H PHE 57 OK 100 100 100 100 4.3-4.3 4.6=95, 4000/2.9=92...(12) Violated in 0 structures by 0.00 A. Peak 990 from nnoeabs.peaks (8.84, 8.64, 119.55 ppm; 4.64 A increased from 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 59 + H GLN 58 OK 100 100 100 100 4.5-4.6 4.7=100 H GLY 59 - H VAL 47 far 0 45 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 991 from nnoeabs.peaks (8.31, 8.84, 107.36 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 60 + H GLY 59 OK 100 100 100 100 4.1-4.2 271=100, 273/3.0=91...(12) H TYR 70 - H GLY 59 far 0 71 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 992 from nnoeabs.peaks (8.53, 8.31, 123.52 ppm; 4.56 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + H ALA 60 OK 100 100 100 100 4.5-4.5 4.6=96, 275/3.0=89...(12) Violated in 0 structures by 0.00 A. Peak 993 from nnoeabs.peaks (8.89, 8.53, 103.24 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + H GLY 61 OK 100 100 100 100 3.8-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 994 from nnoeabs.peaks (7.52, 8.89, 114.56 ppm; 4.94 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + H SER 62 OK 100 100 100 100 1.9-2.1 4.6=100 H ALA 69 - H SER 62 far 0 100 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 995 from nnoeabs.peaks (8.29, 7.52, 112.61 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.98: * H LYS 64 + H ASN 63 OK 96 100 100 96 4.4-4.4 4.6=71, 286/4.0=48...(8) H VAL 66 + H ASN 63 OK 59 60 100 98 3.3-3.9 4.0/5392=61, 4.0/5395=56...(11) H ALA 60 - H ASN 63 far 0 85 0 - 8.0-8.5 H GLU 37 - H ASN 63 far 0 65 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 996 from nnoeabs.peaks (7.85, 8.29, 119.85 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + H LYS 64 OK 100 100 100 100 2.7-2.9 4.6=87, 292/4.0=62...(12) Violated in 0 structures by 0.00 A. Peak 997 from nnoeabs.peaks (8.26, 7.85, 119.36 ppm; 2.88 A): 2 out of 2 assignments used, quality = 0.99: * H VAL 66 + H LYS 65 OK 98 100 100 98 2.9-3.0 300=74, 302/813=45...(18) H LYS 64 + H LYS 65 OK 50 60 100 83 2.7-2.9 4.0/292=26, 4.6=25...(11) Violated in 0 structures by 0.00 A. Peak 998 from nnoeabs.peaks (7.41, 8.26, 120.89 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 67 + H VAL 66 OK 99 100 100 99 2.9-3.1 310=81, 4041/823=44...(12) Violated in 3 structures by 0.00 A. Peak 999 from nnoeabs.peaks (7.98, 7.41, 121.32 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + H ALA 67 OK 100 100 100 100 2.9-2.9 315=100, 4045/828=54...(12) Violated in 0 structures by 0.00 A. Peak 1000 from nnoeabs.peaks (7.52, 7.98, 115.46 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + H LYS 68 OK 100 100 100 100 2.6-2.6 318=85, 320/831=42...(15) H ASN 63 - H LYS 68 far 0 100 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 1001 from nnoeabs.peaks (8.33, 7.52, 119.82 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H ALA 69 OK 100 100 100 100 2.6-2.6 328=100, 330/841=63...(15) H ALA 72 - H ALA 69 far 0 95 0 - 4.7-4.9 H ALA 60 - H ALA 69 far 0 71 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1002 from nnoeabs.peaks (8.13, 8.33, 115.27 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.98: * H ALA 71 + H TYR 70 OK 98 100 100 98 2.6-2.7 331=51, 333/844=38...(17) H MET 11 - H TYR 70 far 0 68 0 - 6.4-11.3 Violated in 0 structures by 0.00 A. Peak 1003 from nnoeabs.peaks (8.35, 8.13, 126.46 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: * H ALA 72 + H ALA 71 OK 98 100 100 98 2.4-2.7 337=78, 4063/850=40...(13) H TYR 70 + H ALA 71 OK 91 95 100 97 2.6-2.7 1002=68, 844/333=28...(14) H ASN 90 - H ALA 71 far 0 60 0 - 7.8-30.1 Violated in 0 structures by 0.00 A. Peak 1004 from nnoeabs.peaks (8.57, 8.35, 118.23 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 73 + H ALA 72 OK 99 100 100 99 2.4-2.5 340=83, 342/2.9=48...(17) Violated in 0 structures by 0.00 A. Peak 1005 from nnoeabs.peaks (7.80, 8.57, 117.62 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + H LEU 73 OK 100 100 100 100 2.5-2.9 343=100, 346/857=47...(15) Violated in 0 structures by 0.00 A. Peak 1006 from nnoeabs.peaks (7.36, 7.80, 121.01 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + H ALA 74 OK 100 100 100 100 2.5-2.8 350=100, 352/863=57...(19) Violated in 0 structures by 0.00 A. Peak 1007 from nnoeabs.peaks (8.54, 7.36, 121.32 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 76 + H ALA 75 OK 99 100 100 99 2.3-2.4 353=76, 4075/866=46...(14) Violated in 0 structures by 0.00 A. Peak 1008 from nnoeabs.peaks (8.26, 8.54, 118.14 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + H LEU 76 OK 100 100 100 100 2.4-2.6 356=100, 4077/869=43...(17) H ALA 86 - H LEU 76 far 0 95 0 - 9.5-18.8 H GLY 16 - H LEU 76 far 0 65 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 1009 from nnoeabs.peaks (7.20, 8.26, 115.68 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 78 + H GLU 77 OK 100 100 100 100 2.5-2.6 363=100, 365/3263=40...(14) QD PHE 80 - H GLU 77 far 0 100 0 - 5.3-5.7 QE PHE 57 - H GLU 77 far 0 95 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 1010 from nnoeabs.peaks (8.19, 7.20, 115.52 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + H LYS 78 OK 100 100 100 100 2.8-2.9 369=100, 372/883=46...(17) Violated in 0 structures by 0.00 A. Peak 1011 from nnoeabs.peaks (7.86, 8.19, 115.31 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + H LEU 79 OK 100 100 100 100 2.5-2.6 379=100, 381/892=34...(16) Violated in 0 structures by 0.00 A. Peak 1012 from nnoeabs.peaks (8.07, 8.54, 120.09 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H THR 83 + H ASP 82 OK 100 100 100 100 1.9-2.8 393=100, 4109/3.0=60...(9) Violated in 0 structures by 0.00 A. Peak 1013 from nnoeabs.peaks (8.25, 8.31, 122.42 ppm; 4.50 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 86 + H LEU 85 OK 100 100 100 100 3.5-4.6 405/2.9=94, 4.6=92...(8) H ASP 88 - H LEU 85 far 0 100 0 - 6.3-9.7 H GLU 77 - H LEU 85 far 0 95 0 - 7.9-16.5 Violated in 2 structures by 0.01 A. Peak 1014 from nnoeabs.peaks (8.19, 8.25, 124.92 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: * H LEU 87 + H ALA 86 OK 97 100 100 97 2.5-4.0 412/3.0=78, 4.6=65...(12) Violated in 1 structures by 0.00 A. Peak 1015 from nnoeabs.peaks (8.25, 8.19, 121.50 ppm; 2.56 A): 2 out of 3 assignments used, quality = 0.57: H ALA 86 + H LEU 87 OK 42 100 65 65 2.5-4.0 3.0/412=34, 1014=26...(10) * H ASP 88 + H LEU 87 OK 25 100 35 72 1.9-4.0 415/2.9=33, 414=26...(8) H GLU 77 - H LEU 87 far 0 95 0 - 8.7-18.3 Violated in 13 structures by 0.04 A. Peak 1016 from nnoeabs.peaks (8.11, 8.25, 120.58 ppm; 6.20 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 89 + H ASP 88 OK 100 100 100 100 2.2-4.6 4.6=100 H MET 11 - H VAL 66 poor 17 67 25 - 5.8-12.2 H ALA 71 - H VAL 66 far 0 50 0 - 8.0-8.1 H MET 11 - H GLU 22 far 0 79 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 1017 from nnoeabs.peaks (8.38, 8.11, 123.94 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.95: * H ASN 90 + H ALA 89 OK 95 100 100 95 1.9-4.5 4.6=95 H ARG 28 - H ALA 89 far 0 68 0 - 7.5-32.4 Violated in 0 structures by 0.00 A. Peak 1018 from nnoeabs.peaks (7.72, 8.38, 117.47 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 91 + H ASN 90 OK 99 100 100 99 2.2-4.6 4.6=95, 4.6/938=52...(4) Violated in 2 structures by 0.00 A. Peak 1019 from nnoeabs.peaks (8.23, 7.59, 116.61 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 22 + H VAL 20 OK 100 100 100 100 4.2-4.4 1023=94, 64/59=82...(11) H VAL 66 - H VAL 20 far 0 60 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1020 from nnoeabs.peaks (3.99, 7.12, 119.06 ppm; 5.35 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + H MET 21 OK 100 100 100 100 4.4-4.7 3.5/59=93, 1024/64=91...(7) HA ALA 72 - H MET 21 far 0 68 0 - 8.0-8.2 HA GLU 25 - H MET 21 far 0 92 0 - 8.9-9.1 HA3 GLY 16 - H MET 21 far 0 92 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 1021 from nnoeabs.peaks (8.38, 7.12, 119.06 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + H MET 21 OK 100 100 100 100 4.1-4.4 1027=100, 960/64=89...(7) Violated in 0 structures by 0.00 A. Peak 1022 from nnoeabs.peaks (3.38, 8.23, 120.42 ppm; 5.65 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + H GLU 22 OK 100 100 100 100 4.9-5.1 4148=100, 3.5/64=97...(8) Violated in 0 structures by 0.00 A. Peak 1023 from nnoeabs.peaks (7.59, 8.23, 120.42 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + H GLU 22 OK 100 100 100 100 4.2-4.4 1019=100, 59/64=84...(11) H LYS 17 - H GLU 22 far 0 100 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 1024 from nnoeabs.peaks (3.99, 8.23, 120.42 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.99: * HA PRO 19 + H GLU 22 OK 99 100 100 99 3.4-3.7 4142=64, 1029/960=52...(10) HA GLU 25 - H GLU 22 far 0 92 0 - 7.5-7.6 HA3 GLY 16 - H GLU 22 far 0 92 0 - 8.1-10.3 HA ALA 72 - H GLU 22 far 0 68 0 - 8.4-8.7 HA LEU 79 - H ASP 88 far 0 62 0 - 9.1-21.5 HA GLU 25 - H ASP 88 far 0 69 0 - 9.2-32.5 HA ALA 71 - H LYS 56 far 0 32 0 - 9.5-9.8 HA ALA 72 - H LYS 56 far 0 26 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 1025 from nnoeabs.peaks (7.74, 8.23, 120.42 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 24 + H GLU 22 OK 100 100 100 100 4.0-4.1 1032=100, 77/960=89...(8) H LYS 91 - H ASP 88 far 2 48 5 - 4.4-11.6 Violated in 0 structures by 0.00 A. Peak 1026 from nnoeabs.peaks (4.14, 8.38, 119.18 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 21 + H LEU 23 OK 100 100 100 100 4.6-4.8 3.6/960=90, 1033/77=89...(9) HB THR 83 - H LEU 23 far 0 83 0 - 9.1-18.3 HA ALA 74 - H LEU 23 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1027 from nnoeabs.peaks (7.12, 8.38, 119.18 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + H LEU 23 OK 100 100 100 100 4.1-4.4 1021=85, 64/960=84...(7) HD22 ASN 18 - H LEU 23 far 0 100 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 1028 from nnoeabs.peaks (3.38, 8.38, 119.18 ppm; 4.51 A increased from 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + H LEU 23 OK 100 100 100 100 4.3-4.4 4149=100, 4150/586=73...(13) Violated in 0 structures by 0.00 A. Peak 1029 from nnoeabs.peaks (3.99, 8.38, 119.18 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.99: * HA PRO 19 + H LEU 23 OK 99 100 100 99 3.1-3.2 1024/960=48, 4144/73=46...(13) HA ALA 72 - H LEU 23 far 0 68 0 - 6.2-6.4 HA GLU 25 - H LEU 23 far 0 92 0 - 7.0-7.0 HA3 GLY 16 - H LEU 23 far 0 92 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1030 from nnoeabs.peaks (7.36, 8.38, 119.18 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + H LEU 23 OK 100 100 100 100 4.1-4.1 1036=100, 962/77=89...(8) H ALA 75 - H LEU 23 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 1031 from nnoeabs.peaks (3.89, 7.74, 116.98 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 22 + H ASN 24 OK 100 100 100 100 4.0-4.3 3.6/77=75, 1037/962=73...(8) HA LEU 73 - H ASN 24 far 0 76 0 - 7.8-8.9 HA ALA 69 - H ASN 24 far 0 81 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 1032 from nnoeabs.peaks (8.23, 7.74, 116.98 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + H ASN 24 OK 100 100 100 100 4.0-4.1 960/77=81, 1025=78...(8) Violated in 0 structures by 0.00 A. Peak 1033 from nnoeabs.peaks (4.14, 7.74, 116.98 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + H ASN 24 OK 100 100 100 100 3.4-3.5 4156=83, 4159/594=63...(11) Violated in 0 structures by 0.00 A. Peak 1034 from nnoeabs.peaks (3.38, 7.74, 116.98 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + H ASN 24 OK 100 100 100 100 4.5-4.9 4154=85, 4150/79=77...(8) Violated in 0 structures by 0.00 A. Peak 1035 from nnoeabs.peaks (3.93, 7.36, 115.27 ppm; 4.08 A increased from 3.63 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 23 + H GLU 25 OK 99 100 100 99 3.7-3.9 4526/90=67, 3.6/962=66...(12) HA LEU 76 - H GLU 25 far 0 98 0 - 8.7-9.0 HA ALA 72 - H GLU 25 far 0 57 0 - 9.0-9.4 HA LEU 73 - H GLU 25 far 0 85 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1036 from nnoeabs.peaks (8.38, 7.36, 115.27 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 23 + H GLU 25 OK 100 100 100 100 4.1-4.1 1030=87, 77/962=85...(8) H ASN 90 - H GLU 25 far 0 99 0 - 8.0-28.2 Violated in 0 structures by 0.00 A. Peak 1037 from nnoeabs.peaks (3.89, 7.36, 115.27 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.97: * HA GLU 22 + H GLU 25 OK 97 100 100 97 3.4-3.5 4163=74, 4164/599=54...(7) HA LEU 73 - H GLU 25 far 0 76 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1038 from nnoeabs.peaks (4.14, 7.36, 115.27 ppm; 5.17 A increased from 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + H GLU 25 OK 100 100 100 100 4.8-5.0 4161=94, 1033/962=87...(7) Violated in 0 structures by 0.00 A. Peak 1040 from nnoeabs.peaks (7.41, 7.85, 119.36 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + H LYS 65 OK 100 100 100 100 4.4-4.6 1045=100, 998/300=90...(8) Violated in 0 structures by 0.00 A. Peak 1041 from nnoeabs.peaks (3.28, 8.26, 120.89 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + H VAL 66 OK 100 100 100 100 4.9-5.1 3.6/300=89, 1046/998=83...(9) Violated in 0 structures by 0.00 A. Peak 1042 from nnoeabs.peaks (8.29, 8.26, 120.89 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: H VAL 66 + H VAL 66 OK 60 60 - 100 Reference assignment not found: H LYS 64 - H VAL 66 Peak 1043 from nnoeabs.peaks (7.98, 8.26, 120.89 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + H VAL 66 OK 100 100 100 100 4.2-4.3 1049=100, 315/998=87...(9) Violated in 0 structures by 0.00 A. Peak 1044 from nnoeabs.peaks (3.74, 7.41, 121.32 ppm; 5.31 A increased from 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H ALA 67 OK 100 100 100 100 4.9-5.0 4174=100, 3.6/998=94...(7) HB2 SER 36 - H ALA 67 far 0 89 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1045 from nnoeabs.peaks (7.85, 7.41, 121.32 ppm; 4.78 A increased from 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + H ALA 67 OK 100 100 100 100 4.4-4.6 1040=100, 300/998=91...(8) Violated in 0 structures by 0.00 A. Peak 1046 from nnoeabs.peaks (3.28, 7.41, 121.32 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + H ALA 67 OK 100 100 100 100 3.8-4.1 4170=96, 4172/828=74...(11) Violated in 0 structures by 0.00 A. Peak 1047 from nnoeabs.peaks (7.52, 7.41, 121.32 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 69 + H ALA 67 OK 100 100 100 100 4.1-4.2 1054=85, 1000/315=74...(10) H ASN 63 + H ALA 67 OK 99 100 100 99 2.9-3.3 5392/4041=67...(11) Violated in 0 structures by 0.00 A. Peak 1048 from nnoeabs.peaks (3.61, 7.98, 115.46 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + H LYS 68 OK 100 100 100 100 4.3-4.4 4181=87, 1055/1000=87...(8) Violated in 0 structures by 0.00 A. Peak 1049 from nnoeabs.peaks (8.26, 7.98, 115.46 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 66 + H LYS 68 OK 100 100 100 100 4.2-4.3 1043=86, 998/315=82...(9) H LYS 64 - H LYS 68 far 0 60 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 1050 from nnoeabs.peaks (3.74, 7.98, 115.46 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H LYS 68 OK 100 100 100 100 3.7-3.8 4175=79, 4177/831=53...(13) HB2 SER 36 - H LYS 68 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1051 from nnoeabs.peaks (3.28, 7.98, 115.46 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + H LYS 68 OK 100 100 100 100 3.8-4.0 4173=80, 4172/4045=68...(9) Violated in 0 structures by 0.00 A. Peak 1052 from nnoeabs.peaks (8.33, 7.98, 115.46 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + H LYS 68 OK 100 100 100 100 4.2-4.3 328/1000=82, 1060/3.6=66...(7) H ALA 72 - H LYS 68 far 0 95 0 - 6.2-6.3 H ALA 60 - H LYS 68 far 0 71 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 1053 from nnoeabs.peaks (3.80, 7.52, 119.82 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + H ALA 69 OK 100 100 100 100 4.2-4.4 3.6/1000=79, 1060/328=77...(8) HD3 PRO 19 - H ALA 69 far 0 98 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 1054 from nnoeabs.peaks (7.41, 7.52, 119.82 ppm; 4.22 A increased from 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + H ALA 69 OK 100 100 100 100 4.1-4.2 315/1000=80, 3.6/1055=63...(10) Violated in 0 structures by 0.00 A. Peak 1055 from nnoeabs.peaks (3.61, 7.52, 119.82 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + H ALA 69 OK 100 100 100 100 3.3-3.4 4182=94, 4183/841=73...(14) Violated in 0 structures by 0.00 A. Peak 1056 from nnoeabs.peaks (3.74, 7.52, 119.82 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + H ALA 69 OK 100 100 100 100 4.2-4.5 4180=93, 1050/1000=74...(12) Violated in 2 structures by 0.00 A. Peak 1057 from nnoeabs.peaks (8.13, 7.52, 119.82 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 71 + H ALA 69 OK 100 100 100 100 3.8-4.1 1064=86, 1002/328=85...(13) H MET 11 - H ALA 69 far 0 68 0 - 6.0-12.2 Violated in 0 structures by 0.00 A. Peak 1058 from nnoeabs.peaks (3.54, 8.33, 115.27 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + H TYR 70 OK 100 100 100 100 4.4-4.6 3.6/328=83, 1065/1002=80...(7) Violated in 0 structures by 0.00 A. Peak 1059 from nnoeabs.peaks (7.98, 8.33, 115.27 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + H TYR 70 OK 100 100 100 100 4.2-4.3 1052=100, 1000/328=95...(7) Violated in 0 structures by 0.00 A. Peak 1060 from nnoeabs.peaks (3.80, 8.33, 115.27 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 67 + H TYR 70 OK 99 100 100 99 3.5-3.6 4187=57, 4188/844=50...(9) HD3 PRO 19 - H TYR 70 far 0 98 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 1061 from nnoeabs.peaks (3.61, 8.33, 115.27 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + H TYR 70 OK 100 100 100 100 4.0-4.2 4185=100, 4183/330=90...(7) Violated in 0 structures by 0.00 A. Peak 1063 from nnoeabs.peaks (3.87, 8.13, 126.46 ppm; 4.75 A increased from 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 69 + H ALA 71 OK 100 100 100 100 3.9-4.5 3.6/1002=83, 1070/337=80...(12) Violated in 0 structures by 0.00 A. Peak 1064 from nnoeabs.peaks (7.52, 8.13, 126.46 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + H ALA 71 OK 100 100 100 100 3.8-4.1 1057=100, 328/1002=89...(13) H ASN 63 - H ALA 71 far 0 100 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 1065 from nnoeabs.peaks (3.54, 8.13, 126.46 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + H ALA 71 OK 100 100 100 100 3.6-3.7 4194=73, 4195/850=68...(12) Violated in 0 structures by 0.00 A. Peak 1066 from nnoeabs.peaks (3.80, 8.13, 126.46 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + H ALA 71 OK 100 100 100 100 4.0-4.6 1060/1002=74, 4192=71...(7) HD3 PRO 19 - H ALA 71 far 0 98 0 - 7.5-8.5 Violated in 2 structures by 0.02 A. Peak 1067 from nnoeabs.peaks (8.57, 8.13, 126.46 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H ALA 71 OK 100 100 100 100 3.7-4.2 1074=84, 1004/337=79...(11) Violated in 1 structures by 0.00 A. Peak 1068 from nnoeabs.peaks (4.40, 8.35, 118.23 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + H ALA 72 OK 100 100 100 100 4.1-4.4 3.6/337=89, 1075/1004=86...(12) Violated in 0 structures by 0.00 A. Peak 1070 from nnoeabs.peaks (3.87, 8.35, 118.23 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: * HA ALA 69 + H ALA 72 OK 99 100 100 99 3.3-3.6 4201/2.9=68...(10) Violated in 0 structures by 0.00 A. Peak 1071 from nnoeabs.peaks (3.54, 8.35, 118.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + H ALA 72 OK 100 100 100 100 4.4-4.5 4195/4063=83...(7) Violated in 0 structures by 0.00 A. Peak 1072 from nnoeabs.peaks (7.80, 8.35, 118.23 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + H ALA 72 OK 100 100 100 100 3.9-4.4 1079=98, 343/1004=86...(14) Violated in 0 structures by 0.00 A. Peak 1073 from nnoeabs.peaks (3.97, 8.57, 117.62 ppm; 3.85 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 72 + H LEU 73 OK 100 100 100 100 3.5-3.5 3.6=100 * HA ALA 71 + H LEU 73 OK 45 100 45 99 4.4-4.5 3.6/1004=61, 3.0/1067=53...(8) HA PRO 19 - H LEU 73 far 0 81 0 - 5.2-5.8 HA LEU 76 - H LEU 73 far 0 68 0 - 7.2-7.5 HA3 GLY 16 - H LEU 73 far 0 99 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 1074 from nnoeabs.peaks (8.13, 8.57, 117.62 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 71 + H LEU 73 OK 100 100 100 100 3.7-4.2 1067=100, 337/1004=85...(11) H MET 11 - H LEU 73 far 0 68 0 - 8.7-12.5 H ALA 89 - H LEU 73 far 0 83 0 - 9.1-25.5 Violated in 0 structures by 0.00 A. Peak 1075 from nnoeabs.peaks (4.40, 8.57, 117.62 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + H LEU 73 OK 100 100 100 100 3.3-3.6 4204=78, 4207/857=59...(12) Violated in 0 structures by 0.00 A. Peak 1076 from nnoeabs.peaks (3.87, 8.57, 117.62 ppm; 4.52 A increased from 3.80 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 69 + H LEU 73 OK 100 100 100 100 3.7-4.4 4201/342=81...(8) HA GLU 77 - H LEU 73 far 0 100 0 - 8.3-9.0 HA GLU 22 - H LEU 73 far 0 81 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1077 from nnoeabs.peaks (7.36, 8.57, 117.62 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + H LEU 73 OK 100 100 100 100 4.1-4.1 350/343=89, 1086/3.6=77...(9) Violated in 0 structures by 0.00 A. Peak 1078 from nnoeabs.peaks (3.96, 7.80, 121.01 ppm; 3.97 A increased from 3.53 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 72 + H ALA 74 OK 100 100 100 100 4.1-4.6 1086/350=67, 3.6/343=63...(12) HA ALA 71 + H ALA 74 OK 99 100 100 100 3.8-4.0 4211=84, 4213/863=75...(9) HA LEU 76 - H ALA 74 far 0 81 0 - 6.8-7.0 HA PRO 19 - H ALA 74 far 0 68 0 - 7.0-8.2 HA LEU 23 - H ALA 74 far 0 57 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1079 from nnoeabs.peaks (8.35, 7.80, 121.01 ppm; 4.62 A increased from 4.35 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 72 + H ALA 74 OK 100 100 100 100 3.9-4.4 1072=100, 1004/343=86...(14) H TYR 70 - H ALA 74 far 0 95 0 - 6.0-6.6 H ASN 90 - H ALA 74 far 0 60 0 - 6.5-27.3 Violated in 0 structures by 0.00 A. Peak 1080 from nnoeabs.peaks (3.97, 7.80, 121.01 ppm; 4.07 A increased from 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 71 + H ALA 74 OK 100 100 100 100 3.8-4.0 4211=91, 4213/863=78...(9) HA ALA 72 + H ALA 74 OK 100 100 100 100 4.1-4.6 1086/350=71, 3.6/343=66...(12) HA LEU 76 - H ALA 74 far 0 68 0 - 6.8-7.0 HA PRO 19 - H ALA 74 far 0 81 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 1081 from nnoeabs.peaks (4.40, 7.80, 121.01 ppm; 4.63 A increased from 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H ALA 74 OK 100 100 100 100 4.0-4.5 4209=94, 1075/343=76...(12) HA PRO 81 - H ALA 74 far 0 90 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1082 from nnoeabs.peaks (8.54, 7.80, 121.01 ppm; 4.29 A increased from 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 76 + H ALA 74 OK 100 100 100 100 4.0-4.1 1007/350=83, 1089=67...(10) Violated in 0 structures by 0.00 A. Peak 1083 from nnoeabs.peaks (3.91, 7.36, 121.32 ppm; 4.24 A increased from 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 73 + H ALA 75 OK 100 100 100 100 4.0-4.1 3.6/350=73, 4221/1007=72...(12) HA LEU 76 - H ALA 75 far 0 63 0 - 5.0-5.1 HA LEU 23 - H ALA 75 far 0 85 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 1084 from nnoeabs.peaks (8.57, 7.36, 121.32 ppm; 3.13 A): 0 out of 1 assignment used, quality = 0.00: ! H LEU 73 - H ALA 75 far 0 100 0 - 4.1-4.1 Violated in 20 structures by 0.97 A. Peak 1085 from nnoeabs.peaks (3.96, 7.36, 121.32 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 72 + H ALA 75 OK 100 100 100 100 3.4-3.5 4216=70, 4217/866=67...(15) HA ALA 71 - H ALA 75 far 0 100 0 - 5.0-5.2 HA LEU 76 - H ALA 75 far 0 81 0 - 5.0-5.1 HA LEU 23 - H ALA 75 far 0 57 0 - 7.4-7.7 HA PRO 19 - H ALA 75 far 0 68 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 1086 from nnoeabs.peaks (3.97, 7.36, 121.32 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 72 + H ALA 75 OK 99 100 100 100 3.4-3.5 4217/866=62, 4216=61...(15) ! HA ALA 71 - H ALA 75 far 0 100 0 - 5.0-5.2 HA LEU 76 - H ALA 75 far 0 68 0 - 5.0-5.1 HA PRO 19 - H ALA 75 far 0 81 0 - 7.5-8.2 Violated in 3 structures by 0.00 A. Peak 1087 from nnoeabs.peaks (8.26, 7.36, 121.32 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 77 + H ALA 75 OK 100 100 100 100 4.1-4.2 356/1007=79, 1094=72...(11) Violated in 0 structures by 0.00 A. Peak 1088 from nnoeabs.peaks (4.15, 8.54, 118.14 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 74 + H LEU 76 OK 100 100 100 100 4.2-4.3 4227=100, 3.6/1007=91...(10) HB THR 83 - H LEU 76 far 0 71 0 - 7.9-13.4 Violated in 0 structures by 0.00 A. Peak 1089 from nnoeabs.peaks (7.80, 8.54, 118.14 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + H LEU 76 OK 100 100 100 100 4.0-4.1 1082=100, 350/1007=94...(10) Violated in 0 structures by 0.00 A. Peak 1090 from nnoeabs.peaks (3.91, 8.54, 118.14 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + H LEU 76 OK 99 100 100 99 3.1-3.3 4221=84, 4222/869=50...(8) HA LEU 76 + H LEU 76 OK 63 63 100 100 2.9-2.9 3.0=100 HA LEU 23 - H LEU 76 far 0 85 0 - 6.0-6.2 HA GLU 22 - H LEU 76 far 0 76 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1091 from nnoeabs.peaks (3.96, 8.54, 118.14 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.81: HA LEU 76 + H LEU 76 OK 81 81 100 100 2.9-2.9 3.0=100 ! HA ALA 72 - H LEU 76 far 0 100 0 - 4.5-4.7 HA LEU 23 - H LEU 76 far 0 57 0 - 6.0-6.2 HA PRO 19 - H LEU 76 far 0 68 0 - 6.4-6.9 HA ALA 71 - H LEU 76 far 0 100 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 1092 from nnoeabs.peaks (7.20, 8.54, 118.14 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 78 + H LEU 76 OK 100 100 100 100 3.6-3.9 363/356=72, 1098=65...(13) QD PHE 80 - H LEU 76 far 10 100 10 - 4.8-5.2 QE PHE 57 - H LEU 76 far 0 95 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 1093 from nnoeabs.peaks (2.05, 8.26, 115.68 ppm; 3.71 A increased from 3.12 A): 1 out of 4 assignments used, quality = 0.92: HB3 GLU 77 + H GLU 77 OK 92 92 100 100 2.9-3.6 3269=92, 1.8/3263=77...(6) ! HA ALA 75 - H GLU 77 far 0 100 0 - 4.4-4.9 HG2 GLU 22 - H GLU 77 far 0 92 0 - 7.8-8.8 HB2 GLN 55 - H GLU 77 far 0 92 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1094 from nnoeabs.peaks (7.36, 8.26, 115.68 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + H GLU 77 OK 100 100 100 100 4.1-4.2 1087=100, 1007/356=90...(11) Violated in 0 structures by 0.00 A. Peak 1095 from nnoeabs.peaks (4.15, 8.26, 115.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 74 + H GLU 77 OK 100 100 100 100 3.6-3.9 4228=80, 2.1/5732=49...(11) HB THR 83 - H GLU 77 far 0 71 0 - 6.4-11.7 Violated in 0 structures by 0.00 A. Peak 1096 from nnoeabs.peaks (3.91, 8.26, 115.68 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.95: * HA LEU 73 + H GLU 77 OK 87 100 90 97 3.4-4.3 4226=57, 4221/356=52...(8) HA LEU 76 + H GLU 77 OK 63 63 100 100 3.5-3.6 3.6=100 HA LEU 23 - H GLU 77 far 0 85 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 1097 from nnoeabs.peaks (3.94, 7.20, 115.52 ppm; 4.99 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 76 + H LYS 78 OK 100 100 100 100 4.1-4.4 3.6/363=85, 3.0/1092=78...(9) HA LEU 73 - H LYS 78 far 0 63 0 - 5.7-6.5 HA ALA 72 - H LYS 78 far 0 81 0 - 7.7-8.0 HA LEU 23 - H LYS 78 far 0 98 0 - 8.9-9.4 HA ALA 71 - H LYS 78 far 0 68 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 1098 from nnoeabs.peaks (8.54, 7.20, 115.52 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + H LYS 78 OK 100 100 100 100 3.6-3.9 1092=100, 356/363=87...(13) H ASP 82 - H LYS 78 far 0 100 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 1099 from nnoeabs.peaks (2.05, 7.20, 115.52 ppm; 3.78 A increased from 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 75 + H LYS 78 OK 100 100 100 100 3.4-3.8 4237/882=57, 4239/883=55...(12) HB3 GLU 77 + H LYS 78 OK 91 92 100 99 4.0-4.2 4.1=80, 1.8/365=79...(5) HB2 GLN 55 - H LYS 78 far 0 92 0 - 7.9-8.2 HG3 GLN 55 - H LYS 78 far 0 93 0 - 8.9-9.7 HG2 GLU 22 - H LYS 78 far 0 92 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1100 from nnoeabs.peaks (4.15, 7.20, 115.52 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 74 + H LYS 78 OK 100 100 100 100 3.7-4.2 4233=100, 1095/363=68...(9) HB THR 83 - H LYS 78 far 0 71 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 4281 from nnoeabs.peaks (4.01, 8.44, 110.79 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.95: HD2 PRO 19 + H THR 13 OK 87 89 100 98 2.4-5.4 4345/3.6=69...(6) HA PRO 19 + H THR 13 OK 61 85 95 75 4.0-6.4 4364/4.0=72, 4366/3801=8 Violated in 0 structures by 0.00 A. Peak 4285 from nnoeabs.peaks (7.61, 8.44, 110.79 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.96: H LYS 17 + H THR 13 OK 96 97 100 99 2.6-5.6 4313=97, 4316/1209=56...(4) H VAL 20 - H THR 13 far 14 92 15 - 5.6-7.6 Violated in 2 structures by 0.02 A. Peak 4300 from nnoeabs.peaks (1.71, 8.29, 108.56 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 17 + H GLY 16 OK 95 99 100 96 3.8-6.4 4.0/956=88, 4307/3.0=37...(4) HB2 LYS 17 + H GLY 16 OK 95 98 100 97 3.3-5.0 4.0/956=88, 4307/3.0=37...(5) HB3 LYS 91 - H GLY 16 far 0 71 0 - 9.5-35.0 Violated in 0 structures by 0.00 A. Peak 4301 from nnoeabs.peaks (1.61, 8.29, 108.56 ppm; 5.98 A): 1 out of 9 assignments used, quality = 0.97: HB2 LEU 12 + H GLY 16 OK 97 97 100 100 3.2-5.6 4303/3.0=88, ~4304=75...(16) HD2 LYS 14 - H GLY 16 far 10 68 15 - 5.0-9.9 HD3 LYS 14 - H GLY 16 lone 1 65 35 3 5.5-9.9 HG LEU 87 - H GLY 16 far 0 100 0 - 7.2-23.7 HB2 LEU 87 - H GLY 16 far 0 97 0 - 7.9-25.4 HG LEU 73 - H GLY 16 far 0 98 0 - 8.0-12.9 HD2 LYS 91 - H GLY 16 far 0 63 0 - 8.6-35.9 HG LEU 85 - H GLY 16 far 0 100 0 - 8.8-24.4 HD3 LYS 91 - H GLY 16 far 0 65 0 - 9.0-37.1 Violated in 0 structures by 0.00 A. Peak 4302 from nnoeabs.peaks (0.75, 8.29, 108.56 ppm; 5.77 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 12 + H GLY 16 OK 99 99 100 100 3.6-5.0 4268/3.0=95, 4266/3.0=94...(15) QD1 LEU 73 - H GLY 16 far 0 78 0 - 7.4-10.7 HG2 LYS 26 - H GLY 16 far 0 99 0 - 9.1-13.5 QG2 VAL 20 - H GLY 16 far 0 73 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4313 from nnoeabs.peaks (8.44, 7.60, 118.49 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.98: H THR 13 + H LYS 17 OK 98 100 100 98 2.6-5.6 4285=92, 1209/4316=56...(4) Violated in 2 structures by 0.03 A. Peak 4316 from nnoeabs.peaks (1.10, 7.60, 118.49 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.90: QG2 THR 13 + H LYS 17 OK 90 100 100 90 3.1-5.7 1209/4313=71...(3) HG3 LYS 14 - H LYS 17 far 10 100 10 - 4.0-11.8 Violated in 2 structures by 0.00 A. Peak 4318 from nnoeabs.peaks (0.67, 8.78, 121.13 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 12 + H ASN 18 OK 97 97 100 100 1.9-4.8 6149=83, 4258/3.0=79...(9) QG1 VAL 50 + H PHE 57 OK 33 34 100 100 2.4-2.6 5015/4.0=55, 5016/4.0=51...(20) QD1 ILE 35 - H PHE 57 far 0 38 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 4319 from nnoeabs.peaks (2.06, 8.78, 121.13 ppm; 4.78 A): 1 out of 7 assignments used, quality = 0.98: QE MET 21 + H ASN 18 OK 98 100 100 98 2.6-4.7 6155=46, 4442/4.9=37...(13) HB2 GLN 55 - H PHE 57 far 0 39 0 - 5.6-5.9 HA ALA 75 - H PHE 57 far 0 54 0 - 6.0-6.2 HB2 MET 21 - H ASN 18 far 0 100 0 - 6.3-8.2 HG3 GLU 33 - H PHE 57 far 0 55 0 - 7.2-7.7 HG2 GLU 22 - H ASN 18 far 0 97 0 - 7.4-8.3 HG3 GLN 55 - H PHE 57 far 0 41 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 4320 from nnoeabs.peaks (2.16, 8.78, 121.13 ppm; 6.20 A increased from 5.89 A): 2 out of 3 assignments used, quality = 0.98: HB3 MET 21 + H ASN 18 OK 97 97 100 99 4.8-6.5 1544/4319=92...(5) HB VAL 52 + H PHE 57 OK 55 55 100 100 5.7-5.9 6089/4.4=86, 5100/6.4=66...(9) HG2 GLN 55 - H PHE 57 far 0 53 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 4321 from nnoeabs.peaks (3.79, 8.78, 121.13 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 19 + H ASN 18 OK 100 100 100 100 3.5-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 4322 from nnoeabs.peaks (4.03, 8.78, 121.13 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 19 + H ASN 18 OK 100 100 100 100 3.7-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 4323 from nnoeabs.peaks (2.07, 7.92, 114.69 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.96: QE MET 21 + HD21 ASN 18 OK 96 97 100 100 2.9-5.1 4326/1.7=82, 4427=65...(14) HB2 MET 21 - HD21 ASN 18 far 15 98 15 - 5.5-8.8 HG2 GLU 22 - HD21 ASN 18 far 0 100 0 - 8.2-11.9 Violated in 2 structures by 0.00 A. Peak 4324 from nnoeabs.peaks (1.94, 7.92, 114.69 ppm; 5.77 A): 2 out of 5 assignments used, quality = 0.99: HB VAL 20 + HD21 ASN 18 OK 97 100 100 98 1.9-6.1 6072/4332=52...(11) HG2 PRO 19 + HD21 ASN 18 OK 60 89 70 97 3.4-7.3 2.3/6066=70, 2.3/4340=63...(6) HB3 GLU 22 - HD21 ASN 18 far 0 100 0 - 6.5-10.0 QE MET 48 - HD21 ASN 18 far 0 96 0 - 8.6-11.2 HB2 LEU 76 - HD21 ASN 18 far 0 100 0 - 9.3-13.2 Violated in 1 structures by 0.00 A. Peak 4325 from nnoeabs.peaks (0.74, 7.92, 114.69 ppm; 6.20 A): 3 out of 6 assignments used, quality = 1.00: QG1 VAL 20 + HD21 ASN 18 OK 99 100 100 99 2.9-6.6 2.1/4324=54...(12) QG2 VAL 20 + HD21 ASN 18 OK 93 95 100 99 3.3-6.4 2.1/4324=54, ~4327=41...(14) QD1 LEU 12 + HD21 ASN 18 OK 81 100 95 85 2.5-7.7 ~4274=38, 4361/6066=32...(8) QD2 LEU 76 - HD21 ASN 18 far 0 65 0 - 7.9-11.5 QD1 LEU 30 - HD21 ASN 18 far 0 65 0 - 8.2-12.4 HG2 LYS 26 - HD21 ASN 18 far 0 100 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 4326 from nnoeabs.peaks (2.06, 7.12, 114.69 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.99: QE MET 21 + HD22 ASN 18 OK 99 99 100 100 1.9-5.2 4323/1.7=79, 1541=50...(14) HB2 MET 21 - HD22 ASN 18 far 5 100 5 - 4.9-7.9 HG2 GLU 22 - HD22 ASN 18 far 0 100 0 - 9.0-11.2 Violated in 1 structures by 0.01 A. Peak 4327 from nnoeabs.peaks (1.94, 7.12, 114.69 ppm; 5.62 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 20 + HD22 ASN 18 OK 99 100 100 100 2.1-4.7 1491/6065=64...(11) HG2 PRO 19 + HD22 ASN 18 OK 78 89 90 98 3.4-6.3 ~4340=54, ~6066=54...(10) HB3 GLU 22 - HD22 ASN 18 far 0 100 0 - 7.4-9.9 QE MET 48 - HD22 ASN 18 far 0 96 0 - 8.1-10.5 HB2 LEU 76 - HD22 ASN 18 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4328 from nnoeabs.peaks (1.39, 7.12, 114.69 ppm; 5.90 A): 2 out of 5 assignments used, quality = 0.90: QB ALA 69 + HD22 ASN 18 OK 87 100 100 87 2.1-4.9 4383/6065=57...(5) HB3 LEU 12 + HD22 ASN 18 OK 21 93 35 65 5.5-9.8 ~4274=29, 3.1/4329=18...(6) HG2 LYS 68 - HD22 ASN 18 far 0 78 0 - 6.8-10.4 QB ALA 67 - HD22 ASN 18 far 0 85 0 - 7.9-10.2 HB2 LYS 64 - HD22 ASN 18 far 0 63 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 4329 from nnoeabs.peaks (0.73, 7.12, 114.69 ppm; 5.03 A increased from 4.74 A): 3 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HD22 ASN 18 OK 99 100 100 99 2.8-5.4 570/6065=54...(16) QG1 VAL 20 + HD22 ASN 18 OK 91 93 100 98 3.5-5.5 4.0/6065=46...(13) QD1 LEU 12 + HD22 ASN 18 OK 51 93 80 69 3.0-7.3 ~4274=26, 4336/3.5=17...(7) QD2 LEU 76 - HD22 ASN 18 far 0 90 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 4330 from nnoeabs.peaks (2.63, 7.12, 114.69 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: HG2 MET 21 + HD22 ASN 18 OK 100 100 100 100 1.9-4.9 3.4/4326=85, 1.8/4331=83...(18) Violated in 0 structures by 0.00 A. Peak 4331 from nnoeabs.peaks (2.46, 7.12, 114.69 ppm; 6.19 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 21 + HD22 ASN 18 OK 100 100 100 100 3.4-6.3 4436/3.5=92, 3.4/4326=86...(17) HG3 GLU 25 - HD22 ASN 18 far 0 92 0 - 10.0-12.7 Violated in 5 structures by 0.01 A. Peak 4332 from nnoeabs.peaks (2.64, 7.92, 114.69 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.97: HG2 MET 21 + HD21 ASN 18 OK 97 97 100 100 2.5-5.9 3.4/4323=86, 4330/1.7=85...(19) Violated in 0 structures by 0.00 A. Peak 4383 from nnoeabs.peaks (1.39, 7.59, 116.61 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 69 + H VAL 20 OK 97 97 100 100 2.9-3.2 5582/570=85, 2.1/4386=79...(9) HB3 LEU 12 - H VAL 20 far 0 85 0 - 5.6-9.6 HG2 LYS 68 - H VAL 20 far 0 65 0 - 6.7-8.7 QB ALA 67 - H VAL 20 far 0 73 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 4384 from nnoeabs.peaks (1.50, 7.59, 116.61 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 72 + H VAL 20 OK 100 100 100 100 3.2-3.4 5674/570=82, 4389/3.0=74...(13) QB ALA 71 - H VAL 20 far 0 73 0 - 6.7-6.9 HD3 LYS 17 - H VAL 20 far 0 95 0 - 7.6-9.6 HD2 LYS 17 - H VAL 20 far 0 95 0 - 7.7-10.3 HB3 LYS 26 - H VAL 20 far 0 78 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 4385 from nnoeabs.peaks (2.88, 7.59, 116.61 ppm; 5.23 A): 2 out of 8 assignments used, quality = 0.99: HB3 ASN 18 + H VAL 20 OK 92 92 100 100 3.0-4.1 3.0/4387=66, 4.8/58=64...(15) HB2 ASN 18 + H VAL 20 OK 90 90 100 100 2.8-5.1 3.0/4387=66, 4.8/58=64...(11) HE2 LYS 17 - H VAL 20 far 0 60 0 - 6.6-11.5 HB3 ASN 24 - H VAL 20 far 0 87 0 - 6.7-6.9 HE2 LYS 65 - H VAL 20 far 0 99 0 - 7.9-12.3 HE3 LYS 17 - H VAL 20 far 0 85 0 - 8.0-11.8 HB3 TYR 32 - H VAL 20 far 0 85 0 - 8.6-9.1 HE3 LYS 65 - H VAL 20 far 0 97 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 4386 from nnoeabs.peaks (3.89, 7.59, 116.61 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.83: HA ALA 69 + H VAL 20 OK 83 83 100 100 2.7-2.9 5575/570=71, 6190=69...(9) HA LEU 73 - H VAL 20 far 0 73 0 - 5.6-6.6 HA GLU 22 - H VAL 20 far 0 100 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 4387 from nnoeabs.peaks (4.87, 7.59, 116.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.70: HA ASN 18 + H VAL 20 OK 70 71 100 99 3.7-4.2 3.8/58=81, 3.8/57=77...(7) Violated in 0 structures by 0.00 A. Peak 4429 from nnoeabs.peaks (2.87, 7.12, 119.06 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.99: HB3 ASN 18 + H MET 21 OK 93 97 100 96 2.5-3.1 4436/1534=46...(14) HB2 ASN 18 + H MET 21 OK 79 97 100 82 3.5-4.6 4435/1527=27, 1436=22...(9) HE2 LYS 17 - H MET 21 far 4 73 5 - 4.6-9.8 HB3 ASN 24 - H MET 21 far 0 95 0 - 4.8-4.9 HE3 LYS 17 - H MET 21 far 0 93 0 - 5.8-10.1 HE2 LYS 65 - H MET 21 far 0 97 0 - 7.9-12.7 HE3 LYS 65 - H MET 21 far 0 92 0 - 8.8-12.7 HB3 TYR 32 - H MET 21 far 0 93 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 4445 from nnoeabs.peaks (4.66, 8.23, 120.42 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.47: HA LYS 56 + H LYS 56 OK 47 47 100 100 2.9-2.9 3.0=100 HA PHE 57 - H LYS 56 far 0 47 0 - 5.2-5.3 HA ASN 90 - H ASP 88 far 0 72 0 - 5.7-9.9 HA ASN 24 - H GLU 22 far 0 60 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 4446 from nnoeabs.peaks (4.40, 8.23, 120.42 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.35: HA GLN 55 + H LYS 56 OK 35 36 100 97 2.1-2.1 3.6=82, 3.0/3988=25...(10) Violated in 0 structures by 0.00 A. Peak 4447 from nnoeabs.peaks (0.74, 8.23, 120.42 ppm; 4.78 A increased from 4.50 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 20 + H GLU 22 OK 100 100 100 100 4.5-4.8 62/64=86, 4432/3.6=68...(13) QD2 LEU 76 - H GLU 22 far 0 65 0 - 5.5-5.8 QG2 VAL 20 - H GLU 22 far 0 95 0 - 5.7-5.9 HG2 LYS 26 - H GLU 22 far 0 100 0 - 5.8-7.0 QD1 LEU 12 - H GLU 22 far 0 100 0 - 5.9-8.8 QD1 LEU 79 - H LYS 56 far 0 46 0 - 6.6-7.2 QD1 LEU 30 - H GLU 22 far 0 65 0 - 6.6-6.9 QD1 LEU 79 - H ASP 88 far 0 79 0 - 7.2-19.9 QD2 LEU 76 - H ASP 88 far 0 46 0 - 8.6-20.5 HG2 LYS 26 - H ASP 88 far 0 79 0 - 8.7-26.0 QD1 LEU 30 - H LYS 56 far 0 25 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4467 from nnoeabs.peaks (1.48, 8.38, 119.18 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.85: QB ALA 72 + H LEU 23 OK 85 87 100 98 3.6-3.8 6102/586=53, 5672/587=50...(11) HB3 LEU 76 - H LEU 23 far 0 95 0 - 5.9-6.4 HG LEU 12 - H LEU 23 far 0 96 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 4468 from nnoeabs.peaks (0.73, 8.38, 119.18 ppm; 3.76 A increased from 3.54 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 76 + H LEU 23 OK 96 97 100 100 3.2-3.7 5782=74, 5773/587=54...(13) HG2 LYS 26 - H LEU 23 poor 18 81 25 87 4.1-4.9 ~4523=31, ~6159=22...(12) QG1 VAL 20 - H LEU 23 far 0 85 0 - 5.2-5.5 QG2 VAL 20 - H LEU 23 far 0 100 0 - 5.7-5.8 QD1 LEU 12 - H LEU 23 far 0 85 0 - 7.3-10.1 QD1 LEU 79 - H LEU 23 far 0 97 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 4473 from nnoeabs.peaks (2.89, 8.38, 119.18 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.56: HB3 ASN 24 + H LEU 23 OK 56 60 100 94 4.5-4.7 3.7/77=80, 4.6/1036=50...(4) HB3 ASN 18 - H LEU 23 far 0 68 0 - 6.0-6.7 HB2 ASN 18 - H LEU 23 far 0 65 0 - 6.8-7.9 HE2 LYS 14 - H LEU 23 far 0 65 0 - 7.2-15.6 HE3 LYS 14 - H LEU 23 far 0 73 0 - 8.7-16.4 HB3 PHE 80 - H LEU 23 far 0 73 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 4486 from nnoeabs.peaks (7.59, 8.38, 119.18 ppm; 5.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 20 + H LEU 23 OK 100 100 100 100 4.7-4.8 3.5/1029=90, 3.0/4149=86...(9) H LYS 17 - H LEU 23 far 0 99 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 4487 from nnoeabs.peaks (8.17, 7.36, 115.27 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.94: H ARG 27 + H GLU 25 OK 94 97 100 98 3.9-4.0 96/90=83, 4512/3.0=49...(7) Violated in 0 structures by 0.00 A. Peak 4488 from nnoeabs.peaks (7.26, 7.74, 116.98 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H LYS 26 + H ASN 24 OK 100 100 100 100 4.0-4.1 4511=83, 90/962=81...(6) Violated in 0 structures by 0.00 A. Peak 4489 from nnoeabs.peaks (0.75, 7.74, 116.98 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.82: QD1 LEU 30 + H ASN 24 OK 82 90 100 90 3.3-3.7 6079/81=36, 6032/3.6=29...(12) HG2 LYS 26 - H ASN 24 far 0 99 0 - 4.6-6.1 QG1 VAL 20 - H ASN 24 far 0 99 0 - 4.7-4.9 QG2 VAL 20 - H ASN 24 far 0 73 0 - 5.9-6.2 QD1 LEU 79 - H ASN 24 far 0 89 0 - 8.9-9.3 QD1 LEU 12 - H ASN 24 far 0 99 0 - 9.1-12.0 QD1 LEU 73 - H ASN 24 far 0 78 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 4490 from nnoeabs.peaks (1.51, 7.74, 116.98 ppm; 5.01 A increased from 4.71 A): 2 out of 7 assignments used, quality = 0.99: HB3 LYS 26 + H ASN 24 OK 92 100 95 98 5.4-5.6 606/4488=74, 4501/962=66...(5) QB ALA 72 + H ASN 24 OK 82 83 100 98 4.3-4.9 6102/79=68, 5672/80=59...(7) HG LEU 30 - H ASN 24 far 0 65 0 - 5.8-6.3 HD3 LYS 17 - H ASN 24 far 0 100 0 - 7.0-9.6 HD2 LYS 17 - H ASN 24 far 0 100 0 - 7.8-10.0 HG3 ARG 27 - H ASN 24 far 0 100 0 - 8.6-9.0 QB ALA 71 - H ASN 24 far 0 99 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 4491 from nnoeabs.peaks (2.44, 7.74, 116.98 ppm; 5.33 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.99: HG3 GLU 25 + H ASN 24 OK 99 100 100 99 3.8-5.2 602/962=93, 4.9/4488=61...(6) HG3 MET 21 - H ASN 24 far 0 95 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 4492 from nnoeabs.peaks (1.82, 7.74, 116.98 ppm; 5.20 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.77: HB2 GLU 22 + H ASN 24 OK 77 78 100 99 5.0-5.5 3.0/1031=80, 4.6/77=74...(5) HG LEU 76 - H ASN 24 far 0 95 0 - 5.8-6.2 Violated in 2 structures by 0.01 A. Peak 4494 from nnoeabs.peaks (4.15, 7.87, 115.41 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA MET 21 + HD21 ASN 24 OK 99 99 100 100 3.0-3.5 4422=91, 4159/3.5=76...(9) Violated in 0 structures by 0.00 A. Peak 4495 from nnoeabs.peaks (4.16, 6.98, 115.41 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.95: HA MET 21 + HD22 ASN 24 OK 95 95 100 100 4.8-5.0 4494/1.7=93, 4159/3.5=85...(8) Violated in 0 structures by 0.00 A. Peak 4496 from nnoeabs.peaks (1.67, 6.98, 115.41 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.75: HB2 LEU 30 + HD22 ASN 24 OK 75 89 100 84 4.2-5.0 4499/1.7=63, 3.1/4497=32...(5) HD3 LYS 31 - HD22 ASN 24 far 0 100 0 - 6.6-10.4 HB3 LYS 31 - HD22 ASN 24 far 0 68 0 - 7.0-8.4 HG3 ARG 28 - HD22 ASN 24 far 0 96 0 - 8.0-11.3 HD2 LYS 31 - HD22 ASN 24 far 0 100 0 - 8.1-10.9 HB3 ARG 27 - HD22 ASN 24 far 0 73 0 - 8.3-9.3 HG2 ARG 28 - HD22 ASN 24 far 0 93 0 - 8.4-11.4 HB3 GLU 51 - HD22 ASN 24 far 0 98 0 - 9.7-10.8 Violated in 1 structures by 0.00 A. Peak 4497 from nnoeabs.peaks (0.75, 6.98, 115.41 ppm; 4.42 A increased from 3.72 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 20 + HD22 ASN 24 OK 99 100 100 99 4.1-4.4 4406=90, 4415/1.7=77...(5) QD1 LEU 30 + HD22 ASN 24 OK 74 81 100 92 3.6-4.6 3.1/4496=52, 4489/452=42...(7) QG2 VAL 20 - HD22 ASN 24 far 0 85 0 - 6.0-6.3 HG2 LYS 26 - HD22 ASN 24 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 4498 from nnoeabs.peaks (2.08, 7.87, 115.41 ppm; 5.65 A): 1 out of 4 assignments used, quality = 0.83: HB2 MET 21 + HD21 ASN 24 OK 83 83 100 100 5.0-5.8 3.0/4494=87, ~4495=59...(11) QE MET 21 - HD21 ASN 24 far 0 78 0 - 7.0-7.5 HB3 GLU 25 - HD21 ASN 24 far 0 89 0 - 8.1-8.8 HG2 GLU 22 - HD21 ASN 24 far 0 97 0 - 8.4-9.1 Violated in 1 structures by 0.01 A. Peak 4499 from nnoeabs.peaks (1.68, 7.87, 115.41 ppm; 5.70 A increased from 5.36 A): 1 out of 7 assignments used, quality = 0.94: HB2 LEU 30 + HD21 ASN 24 OK 94 96 100 98 5.2-5.5 4496/1.7=94, 3.1/4500=36...(4) HD3 LYS 31 - HD21 ASN 24 far 0 99 0 - 8.2-11.7 HB3 ARG 27 - HD21 ASN 24 far 0 85 0 - 8.3-9.6 HG3 ARG 28 - HD21 ASN 24 far 0 89 0 - 8.4-12.0 HB3 LYS 31 - HD21 ASN 24 far 0 81 0 - 8.5-9.7 HG2 ARG 28 - HD21 ASN 24 far 0 85 0 - 9.1-12.0 HD2 LYS 31 - HD21 ASN 24 far 0 99 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 4500 from nnoeabs.peaks (0.75, 7.87, 115.41 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.97: QG1 VAL 20 + HD21 ASN 24 OK 94 100 100 94 3.2-3.4 4415=64, 4406/1.7=56...(6) QD1 LEU 30 + HD21 ASN 24 OK 58 81 90 81 3.4-4.8 4489/446=32, 3.1/4499=30...(6) QG2 VAL 20 - HD21 ASN 24 far 0 85 0 - 5.1-5.6 HG2 LYS 26 - HD21 ASN 24 far 0 100 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 4501 from nnoeabs.peaks (1.52, 7.36, 115.27 ppm; 4.91 A): 1 out of 8 assignments used, quality = 1.00: HB3 LYS 26 + H GLU 25 OK 100 100 100 100 4.5-4.8 606/90=91, 99/4487=71...(8) HD3 LYS 17 - H GLU 25 far 0 98 0 - 6.2-9.1 HG LEU 30 - H GLU 25 far 0 78 0 - 6.3-6.9 QB ALA 72 - H GLU 25 far 0 71 0 - 6.4-6.7 HD2 LYS 17 - H GLU 25 far 0 98 0 - 6.9-9.1 HG3 ARG 27 - H GLU 25 far 0 100 0 - 8.5-8.6 HB3 LEU 87 - H GLU 25 far 0 93 0 - 9.7-28.4 HB2 LEU 85 - H GLU 25 far 0 100 0 - 9.7-26.0 Violated in 0 structures by 0.00 A. Peak 4502 from nnoeabs.peaks (1.23, 7.36, 115.27 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.78: HG3 LYS 26 + H GLU 25 OK 78 78 100 99 3.4-5.1 2.9/4501=70, 4.9/90=69...(8) HG2 LYS 17 - H GLU 25 far 0 97 0 - 7.0-10.7 QG2 THR 83 - H GLU 25 far 0 92 0 - 8.5-16.3 Violated in 3 structures by 0.01 A. Peak 4503 from nnoeabs.peaks (0.90, 7.36, 115.27 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.99: HD3 LYS 26 + H GLU 25 OK 99 99 100 99 4.5-5.4 610/90=84, 3.0/4502=69...(5) QD1 LEU 76 + H GLU 25 OK 21 73 45 64 5.5-5.8 3244/1035=39, 6115/4502=39 QD2 LEU 23 - H GLU 25 far 0 99 0 - 5.8-6.0 QD1 LEU 87 - H GLU 25 far 0 96 0 - 7.3-21.6 HB3 LEU 30 - H GLU 25 far 0 99 0 - 7.5-8.4 QD1 LEU 85 - H GLU 25 far 0 92 0 - 7.6-21.0 Violated in 0 structures by 0.00 A. Peak 4504 from nnoeabs.peaks (0.77, 7.36, 115.27 ppm; 4.73 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 30 + H GLU 25 OK 94 100 100 94 4.2-4.4 4489/962=62...(8) HG2 LYS 26 + H GLU 25 OK 78 78 100 100 3.4-5.2 1.8/4502=72, 2.9/4501=63...(8) QD1 LEU 23 + H GLU 25 OK 24 87 30 93 5.2-5.4 1584/1035=67, 5.0/962=59 QG1 VAL 20 - H GLU 25 far 0 73 0 - 6.5-6.8 QD1 LEU 12 - H GLU 25 far 0 73 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 4511 from nnoeabs.peaks (7.75, 7.27, 116.25 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H ASN 24 + H LYS 26 OK 97 97 100 100 4.0-4.1 4488=97, 962/90=83...(6) Violated in 0 structures by 0.00 A. Peak 4518 from nnoeabs.peaks (4.64, 7.27, 116.25 ppm; 4.64 A increased from 4.12 A): 2 out of 2 assignments used, quality = 0.99: HA ASN 24 + H LYS 26 OK 96 99 100 98 4.3-4.4 3.6/90=81, 2.9/4488=70 HA ARG 27 + H LYS 26 OK 85 87 100 98 5.1-5.2 3.0/96=93, 3.0/4527=57 Violated in 0 structures by 0.00 A. Peak 4526 from nnoeabs.peaks (3.94, 7.27, 116.25 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 23 + H LYS 26 OK 99 100 100 99 3.0-3.2 6156=71, 1035/90=45...(13) HA LEU 76 - H LYS 26 far 0 100 0 - 7.3-7.6 HA ALA 72 - H LYS 26 far 0 71 0 - 9.1-9.5 HA LEU 73 - H LYS 26 far 0 73 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 4527 from nnoeabs.peaks (1.79, 7.27, 116.25 ppm; 5.09 A increased from 4.79 A): 1 out of 4 assignments used, quality = 0.90: HB2 ARG 27 + H LYS 26 OK 90 96 100 95 4.8-4.9 4.0/96=87, 1771/606=36 HG LEU 76 - H LYS 26 far 0 83 0 - 6.2-6.5 HB3 ARG 28 - H LYS 26 far 0 81 0 - 7.1-8.8 HB2 ARG 28 - H LYS 26 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 4555 from nnoeabs.peaks (3.96, 8.16, 120.88 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.95: HA GLU 25 + H ARG 27 OK 89 93 100 95 4.4-4.7 3.6/96=76, 3.0/4487=58, 4512=51 HA LEU 23 + H ARG 27 OK 55 65 100 84 3.6-4.0 4526/96=45, 4523/101=31...(6) HA LEU 76 - H ARG 27 far 0 87 0 - 7.1-7.6 HA ALA 72 - H ARG 27 far 0 100 0 - 8.5-9.1 HA PRO 19 - H ARG 27 far 0 60 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 4556 from nnoeabs.peaks (4.41, 8.16, 120.88 ppm; 5.03 A increased from 4.47 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 28 + H ARG 27 OK 96 100 100 96 4.8-4.9 3.0/965=77, ~107=54...(4) Violated in 0 structures by 0.00 A. Peak 4557 from nnoeabs.peaks (0.88, 8.35, 122.42 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.93: QD2 LEU 30 + H ARG 28 OK 93 93 100 99 3.3-4.5 4545/109=69, 2.1/4558=60...(9) HB3 LEU 30 - H ARG 28 far 0 92 0 - 6.9-7.6 QB ALA 75 - H ARG 28 far 0 93 0 - 8.0-8.7 QD1 LEU 87 - H ARG 28 far 0 97 0 - 8.7-22.6 QD1 LEU 85 - H ARG 28 far 0 99 0 - 8.7-21.9 HD3 LYS 26 - H ARG 28 far 0 92 0 - 9.2-9.8 QD1 LEU 76 - H ARG 28 far 0 100 0 - 9.6-10.0 Violated in 2 structures by 0.00 A. Peak 4558 from nnoeabs.peaks (0.79, 8.35, 122.42 ppm; 5.09 A increased from 4.79 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 30 + H ARG 28 OK 90 90 100 100 4.7-5.0 2.1/4557=89, 4584/4.2=65...(10) QD1 LEU 23 - H ARG 28 far 0 100 0 - 6.3-6.9 QD2 LEU 79 - H ARG 28 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4575 from nnoeabs.peaks (1.53, 8.59, 108.95 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.99: HG LEU 30 + H GLY 29 OK 99 99 100 99 2.7-4.0 636/967=89, 2.1/4576=76...(6) HG3 ARG 27 - H GLY 29 far 5 90 5 - 4.4-8.4 HB3 LYS 26 - H GLY 29 far 0 90 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 4576 from nnoeabs.peaks (0.88, 8.59, 108.95 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 30 + H GLY 29 OK 93 93 100 99 3.1-4.9 2.1/4575=77, 1911/967=75...(7) HB3 LEU 30 - H GLY 29 far 14 92 15 - 5.1-6.1 QB ALA 75 - H GLY 29 far 0 93 0 - 7.7-9.7 QD1 LEU 76 - H GLY 29 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4579 from nnoeabs.peaks (0.26, 8.11, 119.36 ppm; 5.15 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + H LEU 30 OK 100 100 100 100 4.9-5.1 6039/637=86, 4580/2.9=82...(8) Violated in 0 structures by 0.00 A. Peak 4588 from nnoeabs.peaks (4.42, 8.11, 119.36 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 28 + H LEU 30 OK 97 98 100 99 3.0-4.2 4568=88, 3882/967=65...(5) HA TYR 70 - H MET 11 far 0 46 0 - 7.3-10.6 Violated in 1 structures by 0.01 A. Peak 4596 from nnoeabs.peaks (6.83, 8.49, 121.74 ppm; 6.04 A): 1 out of 1 assignment used, quality = 0.93: QD TYR 32 + H LYS 31 OK 93 93 100 100 3.9-4.2 4603/3.0=91, 4596/969=86...(11) Violated in 0 structures by 0.00 A. Peak 4602 from nnoeabs.peaks (0.27, 8.49, 121.74 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 50 + H LYS 31 OK 96 96 100 100 1.9-2.0 5045=83, 5003/126=50...(15) Violated in 0 structures by 0.00 A. Peak 4607 from nnoeabs.peaks (1.94, 8.68, 124.25 ppm; 5.71 A increased from 4.81 A): 1 out of 5 assignments used, quality = 0.96: QE MET 48 + H TYR 32 OK 96 96 100 100 5.4-5.6 4605/654=94, 4612/651=88...(6) HB2 GLU 33 - H TYR 32 far 5 100 5 - 6.3-6.5 HG3 GLU 49 - H TYR 32 far 0 90 0 - 7.9-8.7 HB2 GLU 51 - H TYR 32 far 0 71 0 - 8.2-8.4 HB VAL 20 - H TYR 32 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 4609 from nnoeabs.peaks (0.27, 8.68, 124.25 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 50 + H TYR 32 OK 96 96 100 100 3.9-4.4 5002/3.0=86, 5047/654=81...(12) Violated in 0 structures by 0.00 A. Peak 4639 from nnoeabs.peaks (8.06, 9.44, 124.37 ppm; 5.82 A increased from 5.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 51 + H GLU 33 OK 99 99 100 100 5.4-5.5 217/6062=97, 5054/143=84...(7) Violated in 0 structures by 0.00 A. Peak 4644 from nnoeabs.peaks (5.63, 9.44, 124.37 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.82: HA MET 48 + H GLU 33 OK 82 90 100 90 4.7-4.9 4698/4.6=45, 3.0/3958=36...(7) Violated in 0 structures by 0.00 A. Peak 4646 from nnoeabs.peaks (1.31, 9.44, 124.37 ppm; 4.71 A increased from 4.43 A): 2 out of 3 assignments used, quality = 0.99: HB VAL 50 + H GLU 33 OK 96 97 100 100 4.7-4.9 3.0/6062=77, 4997/143=72...(11) HG3 LYS 31 + H GLU 33 OK 85 93 100 91 3.3-4.7 3901/970=50, 6034/660=44...(8) HB3 LYS 68 - H GLU 33 far 0 81 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 4647 from nnoeabs.peaks (0.81, 9.44, 124.37 ppm; 5.30 A): 1 out of 5 assignments used, quality = 0.95: HG3 LYS 68 + H GLU 33 OK 95 97 100 97 5.0-5.3 5527/4.6=63, 4620/145=55...(8) QG2 ILE 35 - H GLU 33 far 0 97 0 - 6.4-6.6 QG1 VAL 47 - H GLU 33 far 0 98 0 - 7.3-7.4 QG2 VAL 47 - H GLU 33 far 0 63 0 - 9.4-9.5 QD1 LEU 23 - H GLU 33 far 0 71 0 - 9.9-10.3 Violated in 3 structures by 0.00 A. Peak 4648 from nnoeabs.peaks (0.67, 9.44, 124.37 ppm; 5.45 A): 2 out of 2 assignments used, quality = 0.94: QD1 ILE 35 + H GLU 33 OK 79 81 100 98 3.6-3.9 4653/2044=68...(10) QG1 VAL 50 + H GLU 33 OK 73 73 100 100 5.7-5.8 3.2/6062=89, 2.1/4649=86...(9) Violated in 0 structures by 0.00 A. Peak 4649 from nnoeabs.peaks (0.26, 9.44, 124.37 ppm; 5.08 A increased from 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + H GLU 33 OK 100 100 100 100 4.8-5.1 5002/143=87, 3.2/6062=82...(10) Violated in 0 structures by 0.00 A. Peak 4681 from nnoeabs.peaks (0.83, 8.79, 126.77 ppm; 5.96 A increased from 5.02 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 35 + H LEU 34 OK 100 100 100 100 5.6-5.9 4707/3.0=82, 2124/4.6=81...(12) HG3 LYS 68 - H LEU 34 far 0 68 0 - 6.7-7.3 QG1 VAL 47 - H LEU 34 far 0 99 0 - 7.3-7.5 QG2 VAL 47 - H LEU 34 far 0 96 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 4698 from nnoeabs.peaks (5.62, 8.79, 126.77 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.97: HA MET 48 + H LEU 34 OK 97 97 100 100 4.9-5.0 4876/3.0=95, 4704/4.6=81...(13) Violated in 0 structures by 0.00 A. Peak 4701 from nnoeabs.peaks (9.25, 8.98, 126.94 ppm; 5.74 A): 1 out of 1 assignment used, quality = 0.81: H MET 48 + H ILE 35 OK 81 81 100 100 4.5-4.6 3.0/4704=99, 4.6/4927=66...(10) Violated in 0 structures by 0.00 A. Peak 4702 from nnoeabs.peaks (9.45, 8.98, 126.94 ppm; 4.85 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.81: H GLU 49 + H ILE 35 OK 81 81 100 100 4.4-4.6 3.6/4704=80, 4927=80...(13) H GLU 33 - H ILE 35 far 0 97 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 4703 from nnoeabs.peaks (8.63, 8.98, 126.94 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.99: H VAL 47 + H ILE 35 OK 99 99 100 100 4.0-4.3 4769/161=94, 5980=94...(12) H GLN 58 - H ILE 35 far 0 97 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 4704 from nnoeabs.peaks (5.62, 8.98, 126.94 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HA MET 48 + H ILE 35 OK 99 99 100 100 2.4-2.6 4904=83, 4876/155=55...(19) Violated in 0 structures by 0.00 A. Peak 4735 from nnoeabs.peaks (2.35, 8.98, 126.94 ppm; 5.55 A): 1 out of 1 assignment used, quality = 0.99: HG3 MET 48 + H ILE 35 OK 99 99 100 100 4.6-4.9 4918=94, 4.0/4704=87...(8) Violated in 0 structures by 0.00 A. Peak 4750 from nnoeabs.peaks (1.05, 7.56, 112.17 ppm; 4.47 A increased from 4.21 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + H SER 36 OK 100 100 100 100 4.2-4.5 2.1/4688=93, 2.1/4752=90...(9) QG2 THR 38 - H SER 36 far 0 73 0 - 6.5-7.8 HG2 LYS 56 - HE22 GLN 55 far 0 34 0 - 7.8-10.1 Violated in 1 structures by 0.00 A. Peak 4752 from nnoeabs.peaks (1.52, 7.56, 112.17 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.98: HG LEU 34 + H SER 36 OK 98 99 100 99 2.8-3.5 2.1/4688=71, 158/161=49...(10) HG2 GLU 37 - H SER 36 far 0 81 0 - 4.2-7.3 HG3 ARG 27 - HE22 GLN 55 far 0 38 0 - 5.9-7.5 HD2 LYS 56 - HE22 GLN 55 far 0 36 0 - 6.5-7.9 QB ALA 71 - H SER 36 far 0 100 0 - 7.4-7.6 HD3 LYS 64 - H SER 36 far 0 100 0 - 8.0-9.6 HB2 ARG 45 - H SER 36 far 0 93 0 - 8.3-9.7 HB2 LYS 56 - HE22 GLN 55 far 0 25 0 - 8.4-9.6 HG LEU 30 - HE22 GLN 55 far 0 30 0 - 9.3-11.6 HB3 LYS 44 - H SER 36 far 0 87 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 4753 from nnoeabs.peaks (5.00, 7.56, 112.17 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.62: HA LEU 34 + H SER 36 OK 62 63 100 100 3.6-4.0 3.6/161=70, 4.0/4688=55...(11) Violated in 0 structures by 0.00 A. Peak 4754 from nnoeabs.peaks (1.91, 7.56, 112.17 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.77: HB VAL 47 + H SER 36 OK 77 83 100 93 2.3-2.6 5970=38, 4761/678=34...(11) HD2 LYS 78 - HE22 GLN 55 far 0 35 0 - 5.0-6.4 QE MET 48 - H SER 36 far 0 83 0 - 5.8-5.9 HB3 GLN 58 - H SER 36 far 0 83 0 - 7.2-7.4 HG3 GLU 49 - H SER 36 far 0 90 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 4769 from nnoeabs.peaks (8.64, 7.56, 112.17 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.95: H VAL 47 + H SER 36 OK 95 96 100 99 2.8-3.0 5969=75, 4.0/4754=44...(13) Violated in 0 structures by 0.00 A. Peak 4780 from nnoeabs.peaks (1.09, 8.32, 125.04 ppm; 4.73 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.90: QG2 THR 38 + H GLU 37 OK 72 99 100 73 3.2-5.0 2202/172=64, 4789/4.9=16 QD2 LEU 34 + H GLU 37 OK 64 65 100 98 4.2-4.6 4768/3928=55...(9) Violated in 0 structures by 0.00 A. Peak 4781 from nnoeabs.peaks (1.21, 8.48, 116.68 ppm; 5.52 A increased from 4.90 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 34 + H THR 38 OK 99 100 100 99 5.1-5.4 4680/4.4=81...(5) HG13 ILE 35 - H THR 38 far 0 87 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 4782 from nnoeabs.peaks (1.32, 8.48, 116.68 ppm; 6.20 A increased from 5.29 A): 2 out of 3 assignments used, quality = 0.90: HG3 ARG 45 + H THR 38 OK 74 100 85 87 4.5-7.7 2.9/6180=81, 3.7/4784=21 HD3 LYS 44 + H THR 38 OK 60 60 100 100 5.4-6.5 1.8/4783=100...(3) QB ALA 60 - H THR 38 far 0 97 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 4783 from nnoeabs.peaks (1.43, 8.48, 116.68 ppm; 4.62 A increased from 4.35 A): 1 out of 5 assignments used, quality = 0.82: HD2 LYS 44 + H THR 38 OK 82 99 100 83 4.0-5.0 4802=51, 2252/4784=40...(4) HB3 ARG 45 - H THR 38 poor 13 65 20 - 3.8-6.6 HD2 LYS 64 - H THR 38 far 0 60 0 - 8.2-9.7 HB3 LEU 34 - H THR 38 far 0 100 0 - 8.7-9.6 HB3 LYS 64 - H THR 38 far 0 93 0 - 8.9-10.1 Violated in 3 structures by 0.04 A. Peak 4784 from nnoeabs.peaks (4.33, 8.48, 116.68 ppm; 4.94 A increased from 4.65 A): 2 out of 3 assignments used, quality = 0.87: HA LYS 44 + H THR 38 OK 82 99 100 82 4.1-5.0 2252/4783=65...(5) HA ARG 45 + H THR 38 OK 26 73 55 65 4.9-6.1 3.0/6180=54, 3.7/4782=23 HA ILE 35 - H THR 38 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4790 from nnoeabs.peaks (7.98, 8.38, 108.25 ppm; 5.73 A): 1 out of 1 assignment used, quality = 0.55: H ASP 43 + H GLY 40 OK 55 99 100 55 3.1-5.7 189/4791=54 Violated in 2 structures by 0.00 A. Peak 4791 from nnoeabs.peaks (7.58, 8.38, 108.25 ppm; 6.20 A increased from 6.06 A): 1 out of 2 assignments used, quality = 0.81: H LYS 44 + H GLY 40 OK 81 97 100 83 3.8-6.2 189/4790=68, 3.0/4804=45 HD21 ASN 63 - H GLY 40 far 0 100 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 4793 from nnoeabs.peaks (3.75, 7.57, 121.44 ppm; 5.55 A): 0 out of 1 assignment used, quality = 0.00: HA2 GLY 40 - H LYS 44 far 9 95 10 - 4.6-8.5 Violated in 18 structures by 1.83 A. Peak 4794 from nnoeabs.peaks (4.14, 7.57, 121.44 ppm; 5.46 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 62 - H LYS 44 far 8 76 10 - 5.2-9.1 Violated in 19 structures by 1.20 A. Peak 4823 from nnoeabs.peaks (1.21, 8.63, 119.94 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 34 + H VAL 47 OK 96 97 100 99 2.7-2.9 4687=79, 4691/193=43...(14) HG13 ILE 35 - H VAL 47 far 0 73 0 - 4.5-6.4 HG13 ILE 35 - H GLN 58 far 0 27 0 - 6.2-7.7 HD3 LYS 68 - H VAL 47 far 0 81 0 - 8.1-9.5 HD2 LYS 68 - H VAL 47 far 0 83 0 - 8.6-9.3 HG3 LYS 44 - H VAL 47 far 0 63 0 - 8.9-10.9 QD1 LEU 34 - H GLN 58 far 0 41 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4824 from nnoeabs.peaks (1.35, 8.63, 119.94 ppm; 4.35 A): 1 out of 10 assignments used, quality = 0.84: QB ALA 67 + H VAL 47 OK 84 85 100 99 3.4-3.9 5503/3.0=60, 4821/194=59...(9) HG2 LYS 91 - H GLN 58 far 2 45 5 - 2.4-39.0 HG3 LYS 91 - H GLN 58 far 2 45 5 - 2.7-40.5 HB3 LYS 56 - H GLN 58 far 0 25 0 - 5.2-5.3 QB ALA 89 - H GLN 58 far 0 45 0 - 6.8-29.5 HB2 LYS 64 - H VAL 47 far 0 97 0 - 6.9-8.0 HG2 LYS 68 - H VAL 47 far 0 90 0 - 7.3-9.4 HB VAL 50 - H GLN 58 far 0 24 0 - 7.3-7.4 HG2 LYS 44 - H VAL 47 far 0 87 0 - 7.6-11.0 QB ALA 67 - H GLN 58 far 0 33 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 4825 from nnoeabs.peaks (3.57, 8.63, 119.94 ppm; 5.05 A increased from 4.25 A): 1 out of 1 assignment used, quality = 1.00: HB3 SER 36 + H VAL 47 OK 100 100 100 100 4.6-4.8 4771=100, 1.8/4826=85...(10) Violated in 0 structures by 0.00 A. Peak 4826 from nnoeabs.peaks (3.75, 8.63, 119.94 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 36 + H VAL 47 OK 100 100 100 100 3.0-3.3 1.8/4771=80, 4770=79...(10) HA LYS 65 - H VAL 47 far 0 89 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 4827 from nnoeabs.peaks (1.52, 8.63, 119.94 ppm; 4.69 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 34 + H VAL 47 OK 100 100 100 100 4.7-5.3 2.1/4823=96...(5) QB ALA 71 + H GLN 58 OK 45 45 100 100 4.2-4.4 5639/3.0=82, 5315/4.7=63...(15) HG2 GLU 37 - H VAL 47 far 9 90 10 - 4.9-6.8 HB2 LYS 56 - H GLN 58 far 0 35 0 - 5.9-6.2 HB2 ARG 45 - H VAL 47 far 0 98 0 - 6.2-7.6 HD3 LYS 64 - H VAL 47 far 0 99 0 - 7.0-8.7 QB ALA 71 - H VAL 47 far 0 100 0 - 7.1-7.4 HB3 LYS 44 - H VAL 47 far 0 76 0 - 7.4-10.5 QB ALA 72 - H GLN 58 far 0 26 0 - 7.9-8.1 HD2 LYS 56 - H GLN 58 far 0 38 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 4828 from nnoeabs.peaks (1.08, 8.63, 119.94 ppm; 5.31 A increased from 5.00 A): 1 out of 3 assignments used, quality = 0.78: QD2 LEU 34 + H VAL 47 OK 78 78 100 100 5.0-5.2 2.1/4823=100, 4682=69...(6) QG2 THR 38 - H VAL 47 lone 2 100 35 5 5.6-6.8 4635/197=3 HG2 LYS 56 - H GLN 58 far 0 37 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 4843 from nnoeabs.peaks (1.52, 9.23, 125.43 ppm; 4.12 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 71 + H MET 48 OK 100 100 100 100 3.5-3.8 5315/5337=69...(14) HG LEU 34 - H MET 48 far 0 100 0 - 7.0-7.5 HD3 LYS 64 - H MET 48 far 0 99 0 - 7.5-9.6 QB ALA 72 - H MET 48 far 0 71 0 - 7.9-8.2 HG2 GLU 37 - H MET 48 far 0 90 0 - 8.6-10.9 HB2 ARG 45 - H MET 48 far 0 98 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 4844 from nnoeabs.peaks (1.37, 9.23, 125.43 ppm; 3.35 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 67 + H MET 48 OK 99 100 100 99 2.0-2.3 5493=70, 5503/199=46...(17) HG2 LYS 68 - H MET 48 far 0 100 0 - 5.5-6.9 QB ALA 69 - H MET 48 far 0 96 0 - 7.5-7.8 HB2 LYS 64 - H MET 48 far 0 97 0 - 8.6-9.0 QB ALA 89 - H MET 48 far 0 89 0 - 8.7-30.5 HG2 LYS 91 - H MET 48 far 0 78 0 - 9.0-40.2 HB3 LYS 56 - H MET 48 far 0 100 0 - 9.7-9.8 HG3 LYS 91 - H MET 48 far 0 78 0 - 9.9-41.8 Violated in 0 structures by 0.00 A. Peak 4845 from nnoeabs.peaks (1.22, 9.23, 125.43 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + H MET 48 OK 100 100 100 100 4.6-4.7 4692/3.0=73, 4861/719=59...(17) HG13 ILE 35 + H MET 48 OK 94 95 100 99 3.5-4.6 4727/3.0=55, 4953/980=51...(13) HD3 LYS 68 - H MET 48 far 0 97 0 - 7.1-8.1 HD2 LYS 68 - H MET 48 far 0 98 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 4871 from nnoeabs.peaks (3.55, 9.23, 125.43 ppm; 5.61 A): 1 out of 2 assignments used, quality = 0.97: HA LYS 68 + H MET 48 OK 97 97 100 100 4.5-4.9 5540/717=89...(7) HB3 SER 36 - H MET 48 far 0 78 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 4872 from nnoeabs.peaks (3.80, 9.23, 125.43 ppm; 5.45 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 67 + H MET 48 OK 100 100 100 100 3.9-4.2 2.1/4844=100, 5494=90...(10) Violated in 0 structures by 0.00 A. Peak 4873 from nnoeabs.peaks (4.07, 9.23, 125.43 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.96: HA2 GLY 59 + H MET 48 OK 96 96 100 100 4.1-4.5 3.0/5337=95, 1.8/4874=74...(10) HA3 GLY 61 - H MET 48 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 4874 from nnoeabs.peaks (4.46, 9.23, 125.43 ppm; 5.60 A): 1 out of 2 assignments used, quality = 0.89: HA3 GLY 59 + H MET 48 OK 89 89 100 100 4.7-5.0 3.0/4903=98, 1.8/4873=89...(12) HA2 GLY 61 - H MET 48 far 0 76 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 4899 from nnoeabs.peaks (5.81, 9.23, 125.43 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 58 + H MET 48 OK 99 100 100 99 4.5-4.6 264/5337=86, 5270/202=66...(6) Violated in 4 structures by 0.00 A. Peak 4900 from nnoeabs.peaks (6.09, 9.23, 125.43 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 60 + H MET 48 OK 99 99 100 100 3.6-3.7 5342=87, 5351/199=71...(13) Violated in 0 structures by 0.00 A. Peak 4901 from nnoeabs.peaks (8.33, 9.23, 125.43 ppm; 5.56 A): 1 out of 4 assignments used, quality = 0.81: H ALA 60 + H MET 48 OK 81 81 100 100 5.0-5.1 3.0/4900=94, 2.9/5344=87...(11) H TYR 70 - H MET 48 far 0 100 0 - 6.3-6.7 H ALA 72 - H MET 48 far 0 89 0 - 7.2-7.5 H GLU 37 - H MET 48 far 0 95 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 4902 from nnoeabs.peaks (8.53, 9.23, 125.43 ppm; 5.73 A): 1 out of 1 assignment used, quality = 0.99: H GLY 61 + H MET 48 OK 99 99 100 100 5.2-5.5 5371/4844=96...(7) Violated in 0 structures by 0.00 A. Peak 4903 from nnoeabs.peaks (8.85, 9.23, 125.43 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H GLY 59 + H MET 48 OK 96 96 100 100 2.7-2.8 5337=95, 5317/201=50...(13) Violated in 0 structures by 0.00 A. Peak 4927 from nnoeabs.peaks (8.97, 9.43, 121.51 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.99: H ILE 35 + H GLU 49 OK 99 99 100 100 4.4-4.6 4704/204=85, 4702=75...(13) Violated in 0 structures by 0.00 A. Peak 4928 from nnoeabs.peaks (8.81, 9.43, 121.51 ppm; 5.85 A): 2 out of 3 assignments used, quality = 0.95: H GLY 59 + H GLU 49 OK 83 83 100 100 4.8-5.1 5336/3.0=81, 3.6/4947=74...(10) H LEU 34 + H GLU 49 OK 73 73 100 100 5.2-5.3 3.0/4931=94, 3.6/4932=73...(11) H PHE 57 - H GLU 49 far 0 87 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 4931 from nnoeabs.peaks (4.97, 9.43, 121.51 ppm; 4.31 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 34 + H GLU 49 OK 100 100 100 100 4.0-4.2 4876/204=78, 4893/209=60...(12) Violated in 0 structures by 0.00 A. Peak 4932 from nnoeabs.peaks (4.66, 9.43, 121.51 ppm; 5.40 A): 1 out of 3 assignments used, quality = 0.69: HA GLU 33 + H GLU 49 OK 69 76 100 91 4.8-4.9 4.2/6181=55, 4891/209=54...(4) HA LYS 56 - H GLU 49 far 0 99 0 - 7.7-7.8 HA PHE 57 - H GLU 49 far 0 100 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 4947 from nnoeabs.peaks (5.83, 9.43, 121.51 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.87: HA GLN 58 + H GLU 49 OK 87 87 100 100 4.3-4.4 4946/3.0=87, 5026/4.6=66...(17) Violated in 0 structures by 0.00 A. Peak 4951 from nnoeabs.peaks (1.52, 9.43, 121.51 ppm; 4.60 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 71 + H GLU 49 OK 100 100 100 100 3.5-3.7 4898/206=75, 5640/3.0=74...(22) QB ALA 72 - H GLU 49 far 0 57 0 - 7.0-7.3 HG LEU 34 - H GLU 49 far 0 99 0 - 7.1-7.4 HD3 LYS 64 - H GLU 49 far 0 100 0 - 7.4-9.9 HB2 LYS 56 - H GLU 49 far 0 78 0 - 8.8-9.1 HD2 LYS 56 - H GLU 49 far 0 98 0 - 9.7-10.6 HG2 GLU 37 - H GLU 49 far 0 81 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4953 from nnoeabs.peaks (1.22, 9.43, 121.51 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.94: HG13 ILE 35 + H GLU 49 OK 94 95 100 100 3.8-4.2 2.1/4956=64, 1.8/6182=62...(16) QD1 LEU 34 - H GLU 49 far 0 100 0 - 5.2-5.5 HD2 LYS 68 - H GLU 49 far 0 98 0 - 5.8-6.3 HD3 LYS 68 - H GLU 49 far 0 97 0 - 6.6-7.4 Violated in 2 structures by 0.01 A. Peak 4955 from nnoeabs.peaks (0.82, 9.43, 121.51 ppm; 4.77 A increased from 4.02 A): 3 out of 4 assignments used, quality = 1.00: QG1 VAL 47 + H GLU 49 OK 100 100 100 100 5.0-5.2 202/980=70, 4849/204=60...(17) HG3 LYS 68 + H GLU 49 OK 89 90 100 99 4.3-4.7 4852/205=60, 5550/209=59...(11) QG2 ILE 35 + H GLU 49 OK 40 100 40 100 5.2-5.4 2148/4956=75...(17) QG2 VAL 47 - H GLU 49 far 0 78 0 - 7.3-7.3 Violated in 0 structures by 0.00 A. Peak 4956 from nnoeabs.peaks (0.66, 9.43, 121.51 ppm; 4.39 A): 1 out of 1 assignment used, quality = 0.97: QD1 ILE 35 + H GLU 49 OK 97 97 100 100 2.2-2.5 2.1/4953=80, 2.1/6182=68...(19) Violated in 0 structures by 0.00 A. Peak 4990 from nnoeabs.peaks (0.92, 9.16, 125.16 ppm; 5.54 A increased from 4.93 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 23 + H VAL 50 OK 96 99 100 97 5.5-5.9 4480/4.0=79, 5024/730=61...(6) QG2 VAL 52 + H VAL 50 OK 86 87 100 99 5.0-5.3 5247/5237=70...(9) HB3 LEU 30 - H VAL 50 far 0 76 0 - 6.8-8.3 QG1 VAL 52 - H VAL 50 far 0 76 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 4991 from nnoeabs.peaks (1.53, 9.16, 125.16 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 71 + H VAL 50 OK 98 98 100 100 2.8-3.1 5662/730=68, 5624=64...(19) HB2 LYS 56 - H VAL 50 far 0 63 0 - 5.6-5.8 HD2 LYS 56 - H VAL 50 far 0 100 0 - 6.2-7.1 HG LEU 30 - H VAL 50 far 0 97 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 4992 from nnoeabs.peaks (2.28, 9.16, 125.16 ppm; 5.36 A increased from 5.04 A): 1 out of 1 assignment used, quality = 0.98: HG3 GLN 58 + H VAL 50 OK 98 98 100 100 4.6-5.1 5293=98, 1.8/4993=89...(8) Violated in 0 structures by 0.00 A. Peak 4993 from nnoeabs.peaks (2.39, 9.16, 125.16 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 58 + H VAL 50 OK 100 100 100 100 4.3-4.7 5295/211=80...(10) Violated in 0 structures by 0.00 A. Peak 4994 from nnoeabs.peaks (2.80, 9.16, 125.16 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 57 + H VAL 50 OK 100 100 100 100 3.6-3.7 5015/730=82, 771/5237=71...(12) HE2 LYS 56 - H VAL 50 far 0 90 0 - 7.0-7.5 HE3 LYS 56 - H VAL 50 far 0 96 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 4995 from nnoeabs.peaks (3.18, 9.16, 125.16 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.96: HB2 PHE 57 + H VAL 50 OK 96 96 100 100 4.7-4.9 1.8/4994=95, 5016/730=90...(9) Violated in 0 structures by 0.00 A. Peak 4996 from nnoeabs.peaks (3.96, 9.16, 125.16 ppm; 5.86 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 71 + H VAL 50 OK 100 100 100 100 4.7-5.1 2.1/4991=100...(6) HA ALA 72 + H VAL 50 OK 100 100 100 100 5.5-5.6 5670/730=98, 5671/4.0=69...(5) Violated in 0 structures by 0.00 A. Peak 4998 from nnoeabs.peaks (4.67, 9.16, 125.16 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.99: HA LYS 56 + H VAL 50 OK 92 97 100 96 3.7-3.9 3991/5237=68...(7) HA PHE 57 + H VAL 50 OK 82 83 100 99 4.3-4.4 2.9/5028=78, 3.0/4994=60...(8) Violated in 0 structures by 0.00 A. Peak 5026 from nnoeabs.peaks (5.82, 9.16, 125.16 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 58 + H VAL 50 OK 99 99 100 99 3.6-3.7 4946/211=67, 5289=48...(14) Violated in 0 structures by 0.00 A. Peak 5027 from nnoeabs.peaks (7.17, 9.16, 125.16 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.89: QD PHE 57 + H VAL 50 OK 89 89 100 100 4.4-4.5 5038/730=85, 2.5/4994=81...(12) Violated in 0 structures by 0.00 A. Peak 5028 from nnoeabs.peaks (8.81, 9.16, 125.16 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.94: H PHE 57 + H VAL 50 OK 94 95 100 100 2.4-2.5 5237=89, 5041/730=46...(16) H GLY 59 - H VAL 50 far 0 71 0 - 5.6-5.9 H GLY 54 - H VAL 50 far 0 60 0 - 8.7-8.9 H LEU 34 - H VAL 50 far 0 85 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 5050 from nnoeabs.peaks (0.92, 8.06, 129.13 ppm; 4.16 A increased from 3.91 A): 2 out of 4 assignments used, quality = 0.92: QG2 VAL 52 + H GLU 51 OK 75 76 100 99 4.0-4.1 5061/3.0=58, 5131/220=50...(14) HB3 LEU 30 + H GLU 51 OK 69 87 95 84 4.0-5.4 4582/220=56, 128/6067=38...(6) QD2 LEU 23 - H GLU 51 far 0 100 0 - 5.3-5.5 QG1 VAL 52 - H GLU 51 far 0 63 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 5052 from nnoeabs.peaks (2.82, 8.06, 129.13 ppm; 5.85 A increased from 5.20 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 56 + H GLU 51 OK 99 100 100 99 4.9-5.7 6.0/5074=57, ~5234=47...(11) HB3 PHE 57 + H GLU 51 OK 89 89 100 100 6.3-6.4 5258/219=77, 5005/220=75...(8) HE3 LYS 56 + H GLU 51 OK 78 98 80 99 5.9-7.3 6.0/5074=57, ~5234=47...(11) Violated in 0 structures by 0.00 A. Peak 5053 from nnoeabs.peaks (4.24, 8.06, 129.13 ppm; 5.22 A): 2 out of 3 assignments used, quality = 0.94: HA LEU 30 + H GLU 51 OK 83 85 100 98 3.8-4.1 5003/220=74, 3.6/5087=71...(8) HA VAL 52 + H GLU 51 OK 65 65 100 100 4.9-5.0 3.0/983=84, ~222=59...(13) HA ASP 53 - H GLU 51 far 0 99 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 5054 from nnoeabs.peaks (4.94, 8.06, 129.13 ppm; 5.00 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 32 + H GLU 51 OK 99 99 100 100 4.8-5.0 6063=94, 6061/217=92...(7) Violated in 0 structures by 0.00 A. Peak 5074 from nnoeabs.peaks (4.67, 8.06, 129.13 ppm; 4.43 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 56 + H GLU 51 OK 99 99 100 100 4.1-4.2 5073/3.0=78, 6054/983=53...(17) HA PHE 57 - H GLU 51 far 0 92 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 5087 from nnoeabs.peaks (8.50, 8.06, 129.13 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.98: H LYS 31 + H GLU 51 OK 98 98 100 100 3.0-3.2 6067=97, 5045/220=75...(9) Violated in 0 structures by 0.00 A. Peak 5092 from nnoeabs.peaks (8.80, 9.38, 126.81 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: H PHE 57 + H VAL 52 OK 100 100 100 100 4.2-4.3 5238=83, 5243/222=73...(14) H GLY 54 + H VAL 52 OK 86 87 100 99 3.5-3.7 986/6133=62, 232/227=49...(12) Violated in 0 structures by 0.00 A. Peak 5093 from nnoeabs.peaks (7.18, 9.38, 126.81 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.86: QE PHE 57 + H VAL 52 OK 65 65 100 99 2.9-3.1 2.2/4650=51, 4652=50...(12) QD PHE 57 + H VAL 52 OK 62 63 100 99 2.9-3.2 2.2/4652=55, 5104/4.0=48...(13) H LYS 78 - H VAL 52 far 0 93 0 - 9.2-9.5 QD PHE 80 - H VAL 52 far 0 87 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 5094 from nnoeabs.peaks (6.94, 9.38, 126.81 ppm; 5.69 A increased from 5.36 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 57 + H VAL 52 OK 99 99 100 100 5.2-5.4 2.2/4652=98, 3.8/4650=77...(7) HZ PHE 80 - H VAL 52 far 0 96 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 5111 from nnoeabs.peaks (4.67, 9.38, 126.81 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: HA LYS 56 + H VAL 52 OK 97 97 100 100 3.5-3.7 6054=97, 5073/222=72...(13) HA PHE 57 - H VAL 52 far 0 83 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 5112 from nnoeabs.peaks (1.54, 9.38, 126.81 ppm; 5.95 A increased from 5.60 A): 1 out of 5 assignments used, quality = 0.99: HD2 LYS 56 + H VAL 52 OK 99 99 100 100 4.2-5.8 2615/6054=83...(10) HG3 ARG 27 - H VAL 52 far 4 81 5 - 6.5-7.1 HG LEU 30 - H VAL 52 far 0 100 0 - 6.8-7.1 QB ALA 71 - H VAL 52 far 0 85 0 - 7.0-7.3 HB3 LYS 26 - H VAL 52 far 0 81 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 5113 from nnoeabs.peaks (0.72, 9.38, 126.81 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 79 + H VAL 52 OK 91 92 100 99 4.1-4.7 5132/4.0=69, 5847/740=66...(8) QG1 VAL 50 + H VAL 52 OK 69 71 100 98 3.7-3.9 4.3/983=50, 4673/4650=49...(9) QD2 LEU 76 - H VAL 52 far 0 99 0 - 8.0-8.9 QG2 VAL 20 - H VAL 52 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 5114 from nnoeabs.peaks (0.25, 9.38, 126.81 ppm; 5.59 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + H VAL 52 OK 97 97 100 100 3.8-4.0 5131/4.0=92, 220/983=85...(14) Violated in 0 structures by 0.00 A. Peak 5133 from nnoeabs.peaks (0.85, 9.15, 127.12 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.62: QD2 LEU 30 + H ASP 53 OK 62 95 100 66 2.9-3.4 2.1/4592=32, 4587/4.4=31...(4) QB ALA 75 - H ASP 53 far 0 95 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 5134 from nnoeabs.peaks (0.76, 9.15, 127.12 ppm; 4.83 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.78: QD1 LEU 79 + H ASP 53 OK 78 78 100 100 4.5-4.9 5132/230=77, 5142/746=65...(10) QD1 LEU 30 - H ASP 53 far 10 97 10 - 5.3-6.0 QD1 LEU 23 - H ASP 53 far 0 60 0 - 6.1-6.5 QD2 LEU 79 - H ASP 53 far 0 68 0 - 6.6-7.0 Violated in 2 structures by 0.01 A. Peak 5135 from nnoeabs.peaks (1.51, 9.15, 127.12 ppm; 5.92 A): 2 out of 6 assignments used, quality = 0.99: HG3 ARG 27 + H ASP 53 OK 98 100 100 99 4.4-5.2 6076/231=87, 5120/228=50...(5) HG LEU 30 + H ASP 53 OK 65 65 100 100 5.3-5.9 2.1/5133=100...(3) HD2 LYS 56 - H ASP 53 far 0 85 0 - 6.6-8.3 HB3 LYS 26 - H ASP 53 far 0 100 0 - 9.0-9.3 QB ALA 72 - H ASP 53 far 0 83 0 - 9.0-9.5 HB2 LYS 56 - H ASP 53 far 0 96 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 5136 from nnoeabs.peaks (1.81, 9.15, 127.12 ppm; 4.80 A): 2 out of 5 assignments used, quality = 0.96: HG3 GLU 51 + H ASP 53 OK 81 99 100 82 4.7-4.9 5155/985=42, 3976/227=30...(6) HG2 GLU 51 + H ASP 53 OK 81 99 100 82 3.6-3.8 5155/985=42, 3976/227=30...(6) HB2 LYS 31 - H ASP 53 far 0 63 0 - 7.3-8.7 HB2 ARG 28 - H ASP 53 far 0 63 0 - 7.8-9.2 HB2 LYS 91 - H ASP 53 far 0 78 0 - 9.7-35.7 Violated in 0 structures by 0.00 A. Peak 5143 from nnoeabs.peaks (8.02, 9.15, 127.12 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: H GLN 55 + H ASP 53 OK 100 100 100 100 4.2-4.4 5197=92, 986/985=87...(13) Violated in 0 structures by 0.00 A. Peak 5155 from nnoeabs.peaks (1.81, 8.78, 103.19 ppm; 3.33 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 51 + H GLY 54 OK 93 100 100 93 2.6-2.9 5091=29, 3.0/5158=27...(20) HG2 GLU 51 + H GLY 54 OK 93 100 100 93 2.4-2.6 5091=29, 3.0/5158=27...(19) HB2 LYS 31 - H GLY 54 far 0 76 0 - 7.4-9.1 HB2 LYS 91 - H GLY 54 far 0 89 0 - 9.0-36.0 HD3 LYS 78 - H GLY 54 far 0 68 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5156 from nnoeabs.peaks (1.69, 8.78, 103.19 ppm; 5.18 A increased from 4.60 A): 1 out of 8 assignments used, quality = 0.99: HB3 GLU 51 + H GLY 54 OK 99 99 100 100 4.8-5.0 1.8/5158=83, 5090=59...(13) HB3 ARG 27 - H GLY 54 far 0 99 0 - 6.7-7.4 HB2 LEU 30 - H GLY 54 far 0 100 0 - 7.0-8.4 HB3 LYS 31 - H GLY 54 far 0 97 0 - 7.3-9.1 HD3 LYS 31 - H GLY 54 far 0 89 0 - 8.2-11.2 HB3 LYS 91 - H GLY 54 far 0 100 0 - 8.2-35.2 HG3 ARG 28 - H GLY 54 far 0 63 0 - 8.5-11.6 HD2 LYS 31 - H GLY 54 far 0 85 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 5157 from nnoeabs.peaks (0.94, 8.78, 103.19 ppm; 4.71 A increased from 4.43 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 52 + H GLY 54 OK 99 99 100 100 4.5-4.6 231/985=84, 3.2/5095=62...(9) QG2 VAL 52 + H GLY 54 OK 99 100 100 99 4.9-5.0 4.3/985=67, 3.2/5095=62...(9) QD2 LEU 23 - H GLY 54 far 0 73 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 5158 from nnoeabs.peaks (1.99, 8.78, 103.19 ppm; 5.06 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.86: HB2 GLU 51 + H GLY 54 OK 86 87 100 99 4.8-4.9 1.8/5156=78, 3.0/5155=47...(13) Violated in 0 structures by 0.00 A. Peak 5159 from nnoeabs.peaks (2.16, 8.78, 103.19 ppm; 5.14 A increased from 4.84 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 52 + H GLY 54 OK 99 100 100 100 4.7-4.9 4.4/985=75, 3.0/5095=74...(9) HG2 GLN 55 + H GLY 54 OK 92 99 95 97 4.8-5.8 754/986=91, 1.8/5194=49...(4) Violated in 0 structures by 0.00 A. Peak 5167 from nnoeabs.peaks (1.51, 8.02, 121.22 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.84: HD2 LYS 56 + H GLN 55 OK 84 85 100 98 4.1-5.1 764/987=54, ~5174=52...(12) HB2 LYS 56 - H GLN 55 far 0 96 0 - 6.5-6.6 HG3 ARG 27 - H GLN 55 far 0 100 0 - 7.0-7.6 HG LEU 30 - H GLN 55 far 0 65 0 - 8.9-9.4 QB ALA 71 - H GLN 55 far 0 99 0 - 9.6-9.8 QB ALA 72 - H GLN 55 far 0 83 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 5168 from nnoeabs.peaks (0.94, 8.02, 121.22 ppm; 4.88 A increased from 4.34 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 52 + H GLN 55 OK 100 100 100 100 4.9-5.3 4.0/6133=74...(12) QG1 VAL 52 + H GLN 55 OK 99 99 100 100 4.6-4.8 4.0/6133=74...(14) QD2 LEU 23 - H GLN 55 far 0 73 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 5169 from nnoeabs.peaks (0.75, 8.02, 121.22 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 79 + H GLN 55 OK 88 89 100 99 3.9-4.4 5866/5184=59...(12) QD1 LEU 30 - H GLN 55 far 0 90 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 5177 from nnoeabs.peaks (2.79, 8.02, 121.22 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: HB3 ASP 53 + H GLN 55 OK 99 99 100 100 3.4-4.2 4.6/986=64, 3.0/5150=63...(10) HE3 LYS 56 + H GLN 55 OK 48 76 75 85 4.4-6.4 3.0/5167=57, ~5174=33...(7) HE2 LYS 56 - H GLN 55 poor 19 65 35 84 4.5-6.3 3.0/5167=57, ~5174=33...(7) HB3 PHE 57 - H GLN 55 far 0 92 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 5178 from nnoeabs.peaks (2.92, 8.02, 121.22 ppm; 5.68 A): 1 out of 1 assignment used, quality = 0.65: HB2 ASP 53 + H GLN 55 OK 65 65 100 100 4.1-5.0 4.6/986=85, 3.0/5150=84...(10) Violated in 0 structures by 0.00 A. Peak 5179 from nnoeabs.peaks (4.25, 8.02, 121.22 ppm; 4.69 A increased from 4.41 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 52 + H GLN 55 OK 89 89 100 100 4.6-4.8 3.0/6133=85, 3.6/5143=56...(13) HA ASP 53 + H GLN 55 OK 89 89 100 100 4.6-4.7 5150=84, 3.6/986=81...(9) HA LEU 30 - H GLN 55 far 0 60 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 5184 from nnoeabs.peaks (7.20, 8.02, 121.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 57 + H GLN 55 OK 96 97 100 100 3.8-4.1 5186/752=61, 5189/753=54...(13) QD PHE 80 - H GLN 55 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 5197 from nnoeabs.peaks (9.16, 8.02, 121.22 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.97: H ASP 53 + H GLN 55 OK 97 97 100 100 4.2-4.4 5143=97, 985/986=85...(13) HE ARG 27 - H GLN 55 far 0 57 0 - 6.4-7.1 H VAL 50 - H GLN 55 far 0 100 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 5198 from nnoeabs.peaks (9.39, 8.02, 121.22 ppm; 3.60 A increased from 3.39 A): 1 out of 1 assignment used, quality = 0.96: H VAL 52 + H GLN 55 OK 96 97 100 100 3.3-3.5 6133=97, 222/5200=43...(14) Violated in 0 structures by 0.00 A. Peak 5200 from nnoeabs.peaks (5.29, 8.02, 121.22 ppm; 4.38 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA GLU 51 + H GLN 55 OK 98 100 100 98 4.2-4.3 222/6133=82, 5232/987=40...(10) Violated in 0 structures by 0.00 A. Peak 5202 from nnoeabs.peaks (1.49, 6.80, 111.81 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.97: HG LEU 79 + HE21 GLN 55 OK 97 97 100 100 3.8-4.6 2.1/5203=100, ~5204=90...(5) HB2 LYS 56 - HE21 GLN 55 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 5203 from nnoeabs.peaks (0.79, 6.80, 111.81 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 79 + HE21 GLN 55 OK 95 100 100 95 1.9-2.0 5873=71, 5204/1.7=58...(9) QD1 LEU 23 - HE21 GLN 55 far 0 100 0 - 6.7-8.0 QD1 LEU 30 - HE21 GLN 55 far 0 90 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 5204 from nnoeabs.peaks (0.78, 7.54, 111.81 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 79 + HE22 GLN 55 OK 96 98 100 98 2.9-3.1 5203/1.7=78, 5869=75...(9) QD1 LEU 23 - HE22 GLN 55 far 0 96 0 - 6.8-8.3 QD1 LEU 30 - HE22 GLN 55 far 0 99 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 5205 from nnoeabs.peaks (2.79, 7.54, 111.81 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.99: HB3 ASP 53 + HE22 GLN 55 OK 99 99 100 100 2.1-4.1 5208/1.7=85, 5145=84...(7) HE3 LYS 56 - HE22 GLN 55 far 0 76 0 - 6.9-9.5 HE2 LYS 56 - HE22 GLN 55 far 0 65 0 - 7.0-10.1 HB3 PHE 57 - HE22 GLN 55 far 0 92 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 5206 from nnoeabs.peaks (2.91, 7.54, 111.81 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.90: HB2 ASP 53 + HE22 GLN 55 OK 90 90 100 100 3.5-4.5 1.8/5205=77, 5148=71...(7) Violated in 0 structures by 0.00 A. Peak 5207 from nnoeabs.peaks (3.11, 7.54, 111.81 ppm; 6.20 A increased from 6.01 A): 2 out of 2 assignments used, quality = 0.79: HE2 LYS 78 + HE22 GLN 55 OK 57 89 70 93 5.4-7.7 ~5210=57, ~5832=57...(4) HE3 LYS 78 + HE22 GLN 55 OK 50 87 65 89 5.1-7.8 5210/1.7=60...(4) Violated in 0 structures by 0.00 A. Peak 5208 from nnoeabs.peaks (2.78, 6.80, 111.81 ppm; 4.68 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 53 + HE21 GLN 55 OK 100 100 100 100 2.8-4.6 5205/1.7=72, 1.8/5209=68...(9) HE3 LYS 56 - HE21 GLN 55 far 0 63 0 - 8.6-11.0 HB3 PHE 57 - HE21 GLN 55 far 0 83 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 5209 from nnoeabs.peaks (2.89, 6.80, 111.81 ppm; 5.15 A increased from 4.84 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 53 + HE21 GLN 55 OK 99 99 100 100 3.8-5.1 1.8/5208=90, 5148/1.7=80...(9) HB3 PHE 80 - HE21 GLN 55 far 0 85 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 5210 from nnoeabs.peaks (3.10, 6.80, 111.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.70: HE3 LYS 78 + HE21 GLN 55 OK 57 99 65 88 4.7-6.5 5832=62, 5849/5203=31...(5) HE2 LYS 78 + HE21 GLN 55 OK 30 99 35 86 4.5-6.5 1.8/5832=51, 5832=32...(5) Violated in 6 structures by 0.01 A. Peak 5232 from nnoeabs.peaks (5.29, 8.20, 120.64 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 51 + H LYS 56 OK 100 100 100 100 4.0-4.1 5073/3.0=89, 5086=75...(14) Violated in 0 structures by 0.00 A. Peak 5233 from nnoeabs.peaks (9.38, 8.20, 120.64 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 52 + H LYS 56 OK 99 99 100 100 4.8-5.1 6054/3.0=93, 222/5232=81...(7) Violated in 0 structures by 0.00 A. Peak 5237 from nnoeabs.peaks (9.17, 8.80, 121.50 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: H VAL 50 + H PHE 57 OK 98 98 100 100 2.4-2.5 5028=93, 2491/5248=41...(16) H ASP 53 - H PHE 57 far 0 89 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 5238 from nnoeabs.peaks (9.38, 8.80, 121.50 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: H VAL 52 + H PHE 57 OK 100 100 100 100 4.2-4.3 222/5243=80...(14) Violated in 0 structures by 0.00 A. Peak 5243 from nnoeabs.peaks (5.29, 8.80, 121.50 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 51 + H PHE 57 OK 99 100 100 100 3.4-3.6 5073/3991=54...(17) Violated in 0 structures by 0.00 A. Peak 5244 from nnoeabs.peaks (5.67, 8.80, 121.50 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 49 + H PHE 57 OK 100 100 100 100 4.2-4.3 211/5237=82, 3.7/5251=59...(10) Violated in 0 structures by 0.00 A. Peak 5245 from nnoeabs.peaks (5.81, 8.80, 121.50 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + H PHE 57 OK 100 100 100 100 4.8-4.9 5026/5237=83, 3.0/989=80...(12) Violated in 0 structures by 0.00 A. Peak 5246 from nnoeabs.peaks (8.08, 8.80, 121.50 ppm; 5.62 A): 1 out of 2 assignments used, quality = 0.93: H GLU 51 + H PHE 57 OK 93 93 100 100 4.6-4.7 3.0/5243=96, 4.7/5237=79...(8) H MET 11 - H ASN 18 far 2 32 5 - 6.2-10.0 Violated in 0 structures by 0.00 A. Peak 5247 from nnoeabs.peaks (0.91, 8.80, 121.50 ppm; 4.69 A): 1 out of 9 assignments used, quality = 0.60: QG2 VAL 52 + H PHE 57 OK 60 60 100 99 4.2-4.7 4671/773=74...(11) QD2 LEU 23 - H PHE 57 far 0 100 0 - 5.5-5.9 QD1 LEU 76 - H ASN 18 far 0 26 0 - 6.3-7.2 HB3 LEU 30 - H PHE 57 far 0 96 0 - 7.1-8.9 QD1 LEU 87 - H ASN 18 far 0 43 0 - 7.7-21.7 QD1 LEU 85 - H ASN 18 far 0 39 0 - 8.0-20.8 QD1 LEU 76 - H PHE 57 far 0 60 0 - 9.1-9.5 QD2 LEU 23 - H ASN 18 far 0 55 0 - 9.6-9.9 HD3 LYS 26 - H ASN 18 far 0 49 0 - 9.9-11.3 Violated in 4 structures by 0.01 A. Peak 5248 from nnoeabs.peaks (0.71, 8.80, 121.50 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.93: QG1 VAL 50 + H PHE 57 OK 93 93 100 100 2.4-2.6 5041=81, 4673/773=60...(21) QD1 LEU 79 - H PHE 57 far 0 68 0 - 6.7-7.4 QG2 VAL 20 - H ASN 18 far 0 41 0 - 6.9-7.6 QD2 LEU 76 - H ASN 18 far 0 54 0 - 8.0-9.0 QG2 VAL 20 - H PHE 57 far 0 85 0 - 8.7-9.0 QD2 LEU 76 - H PHE 57 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 5249 from nnoeabs.peaks (0.27, 8.80, 121.50 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 50 + H PHE 57 OK 96 96 100 100 4.5-4.6 2.1/5248=100...(13) Violated in 0 structures by 0.00 A. Peak 5250 from nnoeabs.peaks (1.80, 8.80, 121.50 ppm; 5.16 A increased from 4.35 A): 1 out of 11 assignments used, quality = 0.62: QB ALA 74 + H PHE 57 OK 62 63 100 100 5.0-5.3 5720/771=53, 5730/773=51...(10) HG3 GLU 51 - H PHE 57 far 0 100 0 - 6.0-6.2 HG2 GLU 51 - H PHE 57 far 0 100 0 - 6.6-6.9 HB2 LYS 91 - H PHE 57 far 0 97 0 - 7.2-37.5 HB2 LYS 31 - H PHE 57 far 0 89 0 - 7.6-9.6 HB2 MET 48 - H PHE 57 far 0 97 0 - 8.3-8.5 HB3 GLU 33 - H PHE 57 far 0 97 0 - 8.6-9.5 HD3 LYS 78 - H PHE 57 far 0 83 0 - 8.7-10.1 HB2 LYS 91 - H ASN 18 far 0 50 0 - 8.9-34.8 HG LEU 76 - H PHE 57 far 0 100 0 - 9.4-9.8 HG LEU 76 - H ASN 18 far 0 54 0 - 9.9-10.8 Violated in 2 structures by 0.01 A. Peak 5251 from nnoeabs.peaks (1.93, 8.80, 121.50 ppm; 4.25 A): 1 out of 10 assignments used, quality = 0.99: HG3 GLU 49 + H PHE 57 OK 99 99 100 100 2.7-3.3 1.8/4935=69, 215/5237=65...(12) HB3 GLU 22 - H ASN 18 far 3 51 5 - 4.8-6.5 HB2 GLN 58 - H PHE 57 far 0 63 0 - 6.0-6.1 HB VAL 20 - H ASN 18 far 0 54 0 - 6.1-7.2 HG2 PRO 19 - H ASN 18 far 0 29 0 - 6.1-6.8 HD2 LYS 78 - H PHE 57 far 0 96 0 - 8.3-10.5 QE MET 48 - H PHE 57 far 0 100 0 - 9.0-9.2 HG3 PRO 84 - H ASN 18 far 0 44 0 - 9.1-22.7 HB2 LEU 76 - H ASN 18 far 0 48 0 - 9.5-11.0 HB2 GLU 33 - H PHE 57 far 0 97 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 5252 from nnoeabs.peaks (2.03, 8.80, 121.50 ppm; 4.38 A increased from 3.89 A): 2 out of 9 assignments used, quality = 0.95: HG2 GLU 49 + H PHE 57 OK 93 93 100 100 3.4-4.2 4935=83, 1.8/5251=81...(15) QE MET 21 + H ASN 18 OK 23 31 100 76 2.6-4.7 4442/4.9=21, 6155=21...(10) HB3 GLU 49 - H PHE 57 far 0 96 0 - 5.4-5.7 HB2 GLN 55 - H PHE 57 far 0 99 0 - 5.6-5.9 HA ALA 75 - H PHE 57 far 0 78 0 - 6.0-6.2 HB2 MET 21 - H ASN 18 far 0 28 0 - 6.3-8.2 HG3 GLN 55 - H PHE 57 far 0 99 0 - 7.5-7.7 HB2 LEU 23 - H ASN 18 far 0 47 0 - 9.4-9.8 HB2 LEU 23 - H PHE 57 far 0 93 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 5265 from nnoeabs.peaks (1.78, 8.64, 119.55 ppm; 4.36 A increased from 4.10 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 74 + H GLN 58 OK 99 99 100 100 4.0-4.3 5735=99, 5721/259=62...(8) HB2 LYS 91 - H GLN 58 far 5 97 5 - 4.3-39.4 HG3 GLU 37 - H VAL 47 far 0 44 0 - 5.8-6.8 HB2 MET 48 - H VAL 47 far 0 41 0 - 6.3-6.5 HB2 MET 48 - H GLN 58 far 0 97 0 - 8.4-8.5 QE MET 11 - H VAL 47 far 0 38 0 - 9.4-11.6 HB2 LEU 73 - H GLN 58 far 0 60 0 - 9.6-11.0 QE MET 11 - H GLN 58 far 0 93 0 - 9.7-11.8 HD3 LYS 78 - H GLN 58 far 0 100 0 - 9.8-11.1 HG3 GLU 51 - H GLN 58 far 0 68 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 5266 from nnoeabs.peaks (1.52, 8.64, 119.55 ppm; 4.79 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 71 + H GLN 58 OK 100 100 100 100 4.2-4.4 5639/3.0=84, 5315/990=66...(15) HG LEU 34 + H VAL 47 OK 43 43 100 99 4.7-5.3 4752/4769=78...(5) HG2 GLU 37 - H VAL 47 far 3 31 10 - 4.9-6.8 HB2 LYS 56 - H GLN 58 far 0 78 0 - 5.9-6.2 HB2 ARG 45 - H VAL 47 far 0 38 0 - 6.2-7.6 HD3 LYS 64 - H VAL 47 far 0 45 0 - 7.0-8.7 QB ALA 71 - H VAL 47 far 0 45 0 - 7.1-7.4 HB3 LYS 44 - H VAL 47 far 0 34 0 - 7.4-10.5 QB ALA 72 - H GLN 58 far 0 57 0 - 7.9-8.1 HD2 LYS 56 - H GLN 58 far 0 98 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 5267 from nnoeabs.peaks (0.70, 8.64, 119.55 ppm; 5.75 A): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 50 + H GLN 58 OK 100 100 100 100 5.0-5.1 5016/259=86, 5015/260=86...(9) HG3 LYS 64 + H VAL 47 OK 43 44 100 97 4.9-5.9 4677/4687=68...(5) Violated in 0 structures by 0.00 A. Peak 5268 from nnoeabs.peaks (4.82, 8.64, 119.55 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.40: HA GLU 37 + H VAL 47 OK 40 44 100 90 3.2-3.8 6055/3.6=66, 6056/4.2=38...(4) Violated in 0 structures by 0.00 A. Peak 5299 from nnoeabs.peaks (5.68, 8.64, 119.55 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: HA GLU 49 + H GLN 58 OK 98 98 100 100 4.3-4.3 4946/3.0=94, 5295/778=68...(18) HA GLU 49 - H VAL 47 far 0 42 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 5300 from nnoeabs.peaks (5.68, 8.21, 111.23 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.98: HA GLU 49 + HE21 GLN 58 OK 98 98 100 100 4.9-5.1 5294/503=86, 3.0/4938=81...(17) Violated in 0 structures by 0.00 A. Peak 5301 from nnoeabs.peaks (5.69, 6.56, 111.23 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.83: HA GLU 49 + HE22 GLN 58 OK 83 83 100 100 6.4-6.5 5300/1.7=88, 5294/3.5=85...(17) Violated in 20 structures by 0.24 A. Peak 5302 from nnoeabs.peaks (2.03, 8.21, 111.23 ppm; 3.82 A): 2 out of 2 assignments used, quality = 1.00: HB3 GLU 49 + HE21 GLN 58 OK 96 96 100 100 2.8-3.1 4938=52, 4747/5306=49...(24) HG2 GLU 49 + HE21 GLN 58 OK 93 93 100 100 2.5-3.5 4936=45, 4973/502=43...(18) Violated in 0 structures by 0.00 A. Peak 5303 from nnoeabs.peaks (1.51, 8.21, 111.23 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 56 - HE21 GLN 58 far 0 96 0 - 5.6-6.0 QB ALA 71 - HE21 GLN 58 far 0 99 0 - 6.2-6.4 HD2 LYS 56 - HE21 GLN 58 far 0 85 0 - 7.8-8.6 HG LEU 34 - HE21 GLN 58 far 0 100 0 - 9.0-9.3 Violated in 20 structures by 0.68 A. Peak 5304 from nnoeabs.peaks (1.37, 8.21, 111.23 ppm; 4.92 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.93: HB3 LYS 56 + HE21 GLN 58 OK 93 97 100 95 4.6-4.9 5277/502=58...(5) HG2 LYS 91 - HE21 GLN 58 far 0 89 0 - 5.6-43.1 HG3 LYS 91 - HE21 GLN 58 far 0 89 0 - 6.8-44.7 HD3 LYS 56 - HE21 GLN 58 far 0 71 0 - 7.1-8.1 QB ALA 67 - HE21 GLN 58 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 5305 from nnoeabs.peaks (1.16, 8.21, 111.23 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.92: HG12 ILE 35 + HE21 GLN 58 OK 92 92 100 100 3.3-4.6 2.1/5307=88, 5310/1.7=70...(27) Violated in 2 structures by 0.02 A. Peak 5306 from nnoeabs.peaks (0.83, 8.21, 111.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG2 ILE 35 + HE21 GLN 58 OK 100 100 100 100 2.3-2.7 2148/5307=64...(30) QG1 VAL 47 - HE21 GLN 58 far 5 99 5 - 4.3-4.8 QG2 VAL 47 - HE21 GLN 58 far 0 96 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 5307 from nnoeabs.peaks (0.65, 8.21, 111.23 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HE21 GLN 58 OK 99 99 100 100 2.8-3.2 4718=87, 4721/1.7=63...(29) Violated in 0 structures by 0.00 A. Peak 5308 from nnoeabs.peaks (1.52, 6.56, 111.23 ppm; 5.03 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 56 - HE22 GLN 58 far 0 89 0 - 6.7-7.5 QB ALA 71 - HE22 GLN 58 far 0 100 0 - 7.2-7.4 HG LEU 34 - HE22 GLN 58 far 0 100 0 - 8.7-9.5 HD2 LYS 56 - HE22 GLN 58 far 0 93 0 - 8.9-10.2 Violated in 20 structures by 1.12 A. Peak 5309 from nnoeabs.peaks (1.37, 6.56, 111.23 ppm; 4.71 A): 0 out of 5 assignments used, quality = 0.00: HG2 LYS 91 - HE22 GLN 58 far 0 78 0 - 5.9-44.6 HB3 LYS 56 - HE22 GLN 58 far 0 100 0 - 6.0-6.6 HG3 LYS 91 - HE22 GLN 58 far 0 78 0 - 7.4-46.1 HD3 LYS 56 - HE22 GLN 58 far 0 83 0 - 8.1-9.5 QB ALA 67 - HE22 GLN 58 far 0 100 0 - 8.4-9.0 Violated in 20 structures by 1.17 A. Peak 5310 from nnoeabs.peaks (1.15, 6.56, 111.23 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 35 + HE22 GLN 58 OK 97 97 100 100 3.8-4.8 2.1/4721=87, 5305/1.7=85...(25) Violated in 2 structures by 0.01 A. Peak 5311 from nnoeabs.peaks (0.81, 6.56, 111.23 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.97: QG2 ILE 35 + HE22 GLN 58 OK 97 97 100 100 2.0-2.4 4709=66, 5306/1.7=59...(27) QG1 VAL 47 - HE22 GLN 58 far 10 98 10 - 3.8-4.6 QG2 VAL 47 - HE22 GLN 58 far 0 63 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 5312 from nnoeabs.peaks (0.65, 6.56, 111.23 ppm; 4.19 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HE22 GLN 58 OK 99 99 100 100 3.8-4.0 4721=99, 5307/1.7=90...(26) Violated in 0 structures by 0.00 A. Peak 5313 from nnoeabs.peaks (1.24, 6.56, 111.23 ppm; 5.69 A increased from 5.35 A): 1 out of 2 assignments used, quality = 0.98: HG13 ILE 35 + HE22 GLN 58 OK 98 98 100 100 3.2-5.6 2.1/4721=100...(25) QD1 LEU 34 - HE22 GLN 58 far 0 78 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 5314 from nnoeabs.peaks (2.00, 6.56, 111.23 ppm; 4.52 A increased from 4.26 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 49 + HE22 GLN 58 OK 95 95 100 100 4.2-5.1 4936/1.7=67, 4972/3.5=59...(16) HB3 GLU 49 + HE22 GLN 58 OK 92 92 100 100 4.3-4.4 4938/1.7=69, ~4934=53...(22) HB2 LEU 34 - HE22 GLN 58 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5315 from nnoeabs.peaks (1.52, 8.84, 107.36 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 71 + H GLY 59 OK 100 100 100 100 2.3-2.5 5623=76, 2.1/5318=44...(24) QB ALA 72 - H GLY 59 far 0 57 0 - 7.2-7.4 HG LEU 34 - H GLY 59 far 0 99 0 - 9.3-9.6 HB2 LYS 56 - H GLY 59 far 0 78 0 - 9.4-9.6 HD3 LYS 64 - H GLY 59 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 5316 from nnoeabs.peaks (1.35, 8.84, 107.36 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.70: QB ALA 67 + H GLY 59 OK 70 73 100 95 4.1-4.3 5493/5337=56...(10) HG2 LYS 91 - H GLY 59 far 0 100 0 - 6.4-39.4 HB VAL 50 - H GLY 59 far 0 78 0 - 6.9-7.3 QB ALA 89 - H GLY 59 far 0 98 0 - 7.0-29.8 HG2 LYS 68 - H GLY 59 far 0 81 0 - 7.1-8.0 HG3 LYS 91 - H GLY 59 far 0 100 0 - 7.2-40.9 HG3 ARG 45 - H GLY 59 far 0 60 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 5317 from nnoeabs.peaks (0.83, 8.84, 107.36 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.94: QG1 VAL 47 + H GLY 59 OK 94 95 100 99 2.7-3.2 5978=55, 201/5337=54...(19) QG2 VAL 47 - H GLY 59 far 0 99 0 - 4.9-5.3 QG2 ILE 35 - H GLY 59 far 0 97 0 - 5.8-6.2 QD2 LEU 73 - H GLY 59 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 5318 from nnoeabs.peaks (3.97, 8.84, 107.36 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 71 + H GLY 59 OK 100 100 100 100 3.6-3.7 2.1/5315=88, 5626=79...(12) HA ALA 72 - H GLY 59 far 0 99 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 5319 from nnoeabs.peaks (1.77, 8.84, 107.36 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.91: HB3 MET 48 + H GLY 59 OK 91 92 100 99 3.8-4.1 5659/5315=68...(10) HB2 MET 48 - H GLY 59 far 0 65 0 - 5.1-5.3 QB ALA 74 - H GLY 59 far 0 98 0 - 5.7-6.1 QE MET 11 - H GLY 59 far 0 100 0 - 7.3-9.3 HB2 LYS 91 - H GLY 59 far 0 68 0 - 8.1-39.9 HB2 LEU 73 - H GLY 59 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 5335 from nnoeabs.peaks (5.06, 8.84, 107.36 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.96: HA VAL 47 + H GLY 59 OK 96 97 100 99 4.0-4.2 199/5337=76, 3.2/5317=74...(8) Violated in 0 structures by 0.00 A. Peak 5336 from nnoeabs.peaks (5.68, 8.84, 107.36 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 49 + H GLY 59 OK 96 97 100 99 3.6-3.8 4946/264=68...(10) Violated in 0 structures by 0.00 A. Peak 5337 from nnoeabs.peaks (9.23, 8.84, 107.36 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: H MET 48 + H GLY 59 OK 100 100 100 100 2.7-2.8 4903=92, 201/5317=51...(14) Violated in 0 structures by 0.00 A. Peak 5338 from nnoeabs.peaks (8.14, 8.84, 107.36 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: H ALA 71 + H GLY 59 OK 99 99 100 100 4.2-4.4 850/5315=89, 5621=87...(13) Violated in 0 structures by 0.00 A. Peak 5339 from nnoeabs.peaks (7.34, 8.31, 123.52 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.97: QD TYR 70 + H ALA 60 OK 97 97 100 99 3.8-4.1 2.5/5354=71, 2.5/5355=70...(8) Violated in 0 structures by 0.00 A. Peak 5352 from nnoeabs.peaks (5.04, 8.31, 123.52 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 47 + H ALA 60 OK 100 100 100 100 4.6-4.8 5351/3.0=90, 5350/787=88...(15) Violated in 0 structures by 0.00 A. Peak 5353 from nnoeabs.peaks (3.81, 8.31, 123.52 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 67 + H ALA 60 OK 99 99 100 100 4.0-4.2 5487/3.0=63...(12) Violated in 0 structures by 0.00 A. Peak 5354 from nnoeabs.peaks (3.33, 8.31, 123.52 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.98: HB3 TYR 70 + H ALA 60 OK 98 98 100 100 3.1-3.7 1.8/5355=74, 2.5/5339=60...(10) Violated in 0 structures by 0.00 A. Peak 5355 from nnoeabs.peaks (2.99, 8.31, 123.52 ppm; 3.95 A increased from 3.71 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 70 + H ALA 60 OK 97 97 100 100 3.4-3.8 1.8/5354=76, 2.5/5339=62...(10) HE2 LYS 91 - H ALA 60 far 0 60 0 - 6.3-42.3 HE3 LYS 91 - H ALA 60 far 0 60 0 - 6.5-42.2 Violated in 0 structures by 0.00 A. Peak 5356 from nnoeabs.peaks (1.53, 8.31, 123.52 ppm; 5.41 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 71 + H ALA 60 OK 98 98 100 100 5.2-5.4 5315/271=83, 5322/272=80...(7) HB2 ARG 45 - H ALA 60 far 0 83 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 5357 from nnoeabs.peaks (0.83, 8.31, 123.52 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 47 + H ALA 60 OK 94 95 100 100 3.8-4.4 5317/271=54, 3.2/5352=49...(17) QG2 VAL 47 + H ALA 60 OK 79 99 80 100 4.4-4.9 4835/2.9=49, 3.2/5352=49...(16) QD2 LEU 87 - H ALA 60 far 0 98 0 - 7.9-27.1 QD2 LEU 73 - H ALA 60 far 0 100 0 - 8.1-9.4 QG2 ILE 35 - H ALA 60 far 0 97 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 5371 from nnoeabs.peaks (1.37, 8.53, 103.24 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 67 + H GLY 61 OK 100 100 100 100 2.3-2.6 5492=87, 6046/275=52...(16) QB ALA 69 - H GLY 61 far 0 96 0 - 7.0-7.3 HG2 LYS 44 - H GLY 61 far 0 100 0 - 7.2-10.4 HG2 LYS 68 - H GLY 61 far 0 100 0 - 8.0-10.2 HB2 LYS 64 - H GLY 61 far 0 97 0 - 8.4-8.7 QB ALA 89 - H GLY 61 far 0 89 0 - 8.6-31.1 Violated in 0 structures by 0.00 A. Peak 5372 from nnoeabs.peaks (1.13, 8.53, 103.24 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.93: QG1 VAL 66 + H GLY 61 OK 93 93 100 100 3.9-4.1 5378/2.9=75, 5379/2.9=68...(11) HG12 ILE 35 - H GLY 61 far 0 96 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 5373 from nnoeabs.peaks (0.84, 8.53, 103.24 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 47 + H GLY 61 OK 96 100 100 96 3.9-4.7 3.2/5376=61...(6) QG1 VAL 47 - H GLY 61 far 9 87 10 - 5.0-5.7 QG2 ILE 35 - H GLY 61 far 0 90 0 - 9.3-9.8 Violated in 2 structures by 0.01 A. Peak 5374 from nnoeabs.peaks (2.57, 8.53, 103.24 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.85: HB3 PHE 46 + H GLY 61 OK 62 73 100 84 3.7-4.1 6194=44, 6084/5371=40...(6) HB2 PHE 46 + H GLY 61 OK 61 95 80 81 4.5-5.3 1.8/6194=56, 4821/5371=55 HB2 ASP 43 - H GLY 61 far 0 100 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 5375 from nnoeabs.peaks (3.80, 8.53, 103.24 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 67 + H GLY 61 OK 100 100 100 100 3.1-3.4 5490=99, 2.1/5371=96...(16) Violated in 0 structures by 0.00 A. Peak 5376 from nnoeabs.peaks (5.07, 8.53, 103.24 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.78: HA VAL 47 + H GLY 61 OK 78 78 100 99 3.8-4.4 5351/275=64, 3.2/5373=61...(8) Violated in 0 structures by 0.00 A. Peak 5381 from nnoeabs.peaks (7.42, 8.53, 103.24 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.99: H ALA 67 + H GLY 61 OK 99 99 100 100 3.6-3.8 2.9/5371=100, 5491=98...(11) Violated in 0 structures by 0.00 A. Peak 5382 from nnoeabs.peaks (7.54, 8.53, 103.24 ppm; 6.20 A): 1 out of 4 assignments used, quality = 0.78: H ASN 63 + H GLY 61 OK 78 78 100 100 3.7-4.4 5396/2.9=76, 5405=74...(9) H ALA 69 - H GLY 61 far 0 76 0 - 7.0-7.3 H SER 36 - H GLY 61 far 0 87 0 - 7.8-8.5 H LYS 44 - H GLY 61 far 0 63 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 5383 from nnoeabs.peaks (9.02, 8.53, 103.24 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 5388 from nnoeabs.peaks (1.12, 8.89, 114.56 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 66 + H SER 62 OK 100 100 100 100 2.3-2.5 5378/3.6=83, 5379/3.6=83...(7) Violated in 0 structures by 0.00 A. Peak 5391 from nnoeabs.peaks (2.55, 7.52, 112.61 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 46 + H ASN 63 OK 99 100 100 99 2.6-4.1 2.4/5403=81...(8) HG2 MET 48 - H ASN 63 far 0 76 0 - 6.9-7.5 HB2 ASP 43 - H ASN 63 far 0 65 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 5392 from nnoeabs.peaks (1.85, 7.52, 112.61 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 66 + H ASN 63 OK 98 100 100 98 2.2-2.5 5479=75, 2.1/5395=55...(13) HB3 GLU 37 - H ASN 63 far 0 92 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 5393 from nnoeabs.peaks (1.37, 7.52, 112.61 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 67 + H ASN 63 OK 97 100 100 97 3.4-4.2 5507/5395=45...(11) HG2 LYS 44 - H ASN 63 far 0 100 0 - 5.0-8.7 HB2 LYS 64 - H ASN 63 far 0 97 0 - 6.3-6.3 QB ALA 69 - H ASN 63 far 0 96 0 - 6.6-6.9 HG2 LYS 68 - H ASN 63 far 0 100 0 - 7.8-10.2 Violated in 1 structures by 0.00 A. Peak 5394 from nnoeabs.peaks (1.12, 7.52, 112.61 ppm; 3.86 A increased from 3.43 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 66 + H ASN 63 OK 100 100 100 100 3.6-3.8 2.1/5392=85, 2.1/5395=78...(16) Violated in 0 structures by 0.00 A. Peak 5395 from nnoeabs.peaks (1.05, 7.52, 112.61 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 66 + H ASN 63 OK 98 99 100 100 2.2-3.4 5468=77, 2.1/5392=75...(14) QD2 LEU 34 - H ASN 63 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 5396 from nnoeabs.peaks (4.47, 7.52, 112.61 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.88: HA2 GLY 61 + H ASN 63 OK 88 89 100 99 3.3-4.5 5384=69, 3.6/280=58...(9) HA3 GLY 59 - H ASN 63 far 0 76 0 - 9.4-9.9 Violated in 1 structures by 0.02 A. Peak 5398 from nnoeabs.peaks (1.83, 7.58, 115.05 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.96: HB VAL 66 + HD21 ASN 63 OK 96 96 100 100 4.2-5.2 2.1/5399=99, 5400/1.7=88...(7) HB2 LYS 44 - HD21 ASN 63 lone 0 90 25 2 4.5-8.8 HB2 GLU 37 - HD21 ASN 63 far 0 92 0 - 9.4-12.2 Violated in 1 structures by 0.00 A. Peak 5399 from nnoeabs.peaks (1.05, 7.58, 115.05 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 66 + HD21 ASN 63 OK 97 99 100 99 2.6-3.6 5401/1.7=81, 6093/461=36...(9) QD2 LEU 34 - HD21 ASN 63 far 0 97 0 - 9.6-11.0 Violated in 1 structures by 0.00 A. Peak 5400 from nnoeabs.peaks (1.82, 6.76, 115.05 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.78: HB VAL 66 + HD22 ASN 63 OK 78 78 100 100 3.9-4.6 2.1/5401=96, 2.1/5402=68...(7) HB2 LYS 44 - HD22 ASN 63 far 0 99 0 - 6.1-8.8 Violated in 3 structures by 0.00 A. Peak 5401 from nnoeabs.peaks (1.05, 6.76, 115.05 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.98: QG2 VAL 66 + HD22 ASN 63 OK 98 99 100 99 1.9-2.5 5470=85, 5399/1.7=63...(9) Violated in 0 structures by 0.00 A. Peak 5402 from nnoeabs.peaks (1.12, 6.76, 115.05 ppm; 4.84 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 66 + HD22 ASN 63 OK 100 100 100 100 4.5-4.9 2.1/5401=99, 2.1/5400=81...(8) Violated in 4 structures by 0.00 A. Peak 5403 from nnoeabs.peaks (7.03, 7.52, 112.61 ppm; 4.44 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.89: QD PHE 46 + H ASN 63 OK 89 90 100 98 4.0-4.2 5406/2.9=73, 2.4/5391=60...(7) HD2 HIS 10 - H ASN 63 far 0 65 0 - 6.1-17.2 HE ARG 45 - H ASN 63 far 0 87 0 - 6.2-11.1 Violated in 0 structures by 0.00 A. Peak 5405 from nnoeabs.peaks (8.55, 7.52, 112.61 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.95: H GLY 61 + H ASN 63 OK 95 95 100 100 3.7-4.4 2.9/5396=90...(9) Violated in 0 structures by 0.00 A. Peak 5412 from nnoeabs.peaks (8.28, 7.58, 115.05 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.99: H LYS 64 + HD21 ASN 63 OK 91 95 100 96 3.5-5.3 4.4/461=75, 286/3.5=73...(4) H VAL 66 + HD21 ASN 63 OK 90 90 100 100 2.2-4.9 824/5399=81, 5476/1.7=74...(6) Violated in 0 structures by 0.00 A. Peak 5413 from nnoeabs.peaks (8.27, 6.76, 115.05 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.98: H VAL 66 + HD22 ASN 63 OK 97 97 100 100 2.4-4.0 824/5470=86, 5476=75...(8) H LYS 64 + HD22 ASN 63 OK 35 85 45 91 5.1-5.9 286/3.5=59, 4.6/800=46...(4) Violated in 0 structures by 0.00 A. Peak 5414 from nnoeabs.peaks (7.32, 8.29, 119.85 ppm; 5.49 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 46 + H LYS 64 OK 93 100 100 93 4.6-5.2 4632/3.6=71, 5442/4.8=40...(7) QE PHE 46 + H LYS 64 OK 84 85 100 99 3.5-4.4 5407/3.6=80, ~5415=55...(12) QD TYR 70 - H LYS 64 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 5450 from nnoeabs.peaks (7.54, 7.85, 119.36 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.78: H ASN 63 + H LYS 65 OK 78 78 100 100 4.6-5.0 2.9/5452=65...(8) H ALA 69 - H LYS 65 far 0 76 0 - 6.0-6.2 Violated in 3 structures by 0.00 A. Peak 5452 from nnoeabs.peaks (4.64, 7.85, 119.36 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.87: HA ASN 63 + H LYS 65 OK 87 87 100 100 4.4-4.7 3.0/5410=74, 3.6/996=74...(7) Violated in 0 structures by 0.00 A. Peak 5453 from nnoeabs.peaks (1.05, 7.85, 119.36 ppm; 4.45 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 66 + H LYS 65 OK 93 93 100 100 4.2-4.4 5467=84, 3007/300=78...(9) QD2 LEU 34 - H LYS 65 far 0 100 0 - 7.7-8.5 QG2 THR 38 - H LYS 65 far 0 73 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 5476 from nnoeabs.peaks (6.78, 8.26, 120.89 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.93: HD22 ASN 63 + H VAL 66 OK 93 93 100 100 2.4-4.0 5470/824=91, 5413=67...(8) QE TYR 70 - H VAL 66 far 0 76 0 - 6.6-6.8 QE TYR 70 - H ASP 88 far 0 45 0 - 7.1-25.7 HE21 GLN 55 - H ASP 88 far 0 53 0 - 9.1-25.3 Violated in 0 structures by 0.00 A. Peak 5477 from nnoeabs.peaks (7.55, 8.26, 120.89 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.87: H ASN 63 + H VAL 66 OK 65 65 100 99 3.3-3.9 5468/824=67, 5392/823=55...(11) H ALA 69 + H VAL 66 OK 62 63 100 98 4.6-4.7 1055/3.0=47, 4.6/1049=43...(11) Violated in 0 structures by 0.00 A. Peak 5491 from nnoeabs.peaks (8.54, 7.41, 121.32 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: H GLY 61 + H ALA 67 OK 99 99 100 100 3.6-3.8 5371/828=91, 5490/2.9=78...(11) Violated in 0 structures by 0.00 A. Peak 5500 from nnoeabs.peaks (4.50, 7.41, 121.32 ppm; 5.96 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 61 + H ALA 67 OK 99 99 100 100 3.2-5.1 1.8/5516=97...(12) Violated in 0 structures by 0.00 A. Peak 5513 from nnoeabs.peaks (1.58, 7.41, 121.32 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.71: HB2 LYS 68 + H ALA 67 OK 71 71 100 100 4.7-4.8 4.0/315=86, 4.3/1054=67...(9) HD2 LYS 65 - H ALA 67 far 0 100 0 - 5.9-8.4 HD3 LYS 65 - H ALA 67 far 0 100 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 5515 from nnoeabs.peaks (2.56, 7.41, 121.32 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.99: HB3 PHE 46 + H ALA 67 OK 98 99 100 99 3.8-4.1 6084/2.9=79, ~4821=59...(7) HG2 MET 48 + H ALA 67 OK 63 63 100 100 4.6-4.8 5537/315=66, ~5505=65...(13) Violated in 0 structures by 0.00 A. Peak 5516 from nnoeabs.peaks (4.09, 7.41, 121.32 ppm; 5.00 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.96: HA3 GLY 61 + H ALA 67 OK 96 96 100 100 3.4-5.0 5379/4043=76...(13) HA2 GLY 59 - H ALA 67 far 0 63 0 - 6.4-6.5 Violated in 0 structures by 0.00 A. Peak 5533 from nnoeabs.peaks (1.77, 7.98, 115.46 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.92: HB3 MET 48 + H LYS 68 OK 92 92 100 100 3.7-3.9 5540/3.0=65, 3.0/5537=65...(15) HB2 MET 48 - H LYS 68 poor 16 65 25 - 4.7-4.8 QE MET 11 - H LYS 68 far 0 100 0 - 4.9-6.9 HB2 LYS 65 - H LYS 68 far 0 81 0 - 5.3-5.8 QB ALA 74 - H LYS 68 far 0 98 0 - 8.9-9.5 HG3 GLU 37 - H LYS 68 far 0 81 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5534 from nnoeabs.peaks (1.82, 7.98, 115.46 ppm; 4.83 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.88: HB VAL 66 + H LYS 68 OK 88 89 100 100 4.7-4.9 4041/315=77...(6) HB2 GLU 37 - H LYS 68 far 0 97 0 - 8.8-11.0 HB2 GLU 49 - H LYS 68 far 0 83 0 - 9.6-9.8 Violated in 2 structures by 0.00 A. Peak 5535 from nnoeabs.peaks (1.93, 7.98, 115.46 ppm; 4.45 A increased from 4.18 A): 1 out of 4 assignments used, quality = 1.00: QE MET 48 + H LYS 68 OK 100 100 100 100 4.2-4.4 4922=100, 2448/5537=70...(17) HB VAL 20 - H LYS 68 far 0 100 0 - 6.8-7.0 HG2 PRO 19 - H LYS 68 far 0 65 0 - 7.1-7.4 HB VAL 47 - H LYS 68 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 5536 from nnoeabs.peaks (2.35, 7.98, 115.46 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: HG3 MET 48 + H LYS 68 OK 99 99 100 100 3.2-3.7 1.8/5537=91, 4917=85...(18) Violated in 0 structures by 0.00 A. Peak 5537 from nnoeabs.peaks (2.54, 7.98, 115.46 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: HG2 MET 48 + H LYS 68 OK 96 96 100 100 2.6-2.7 4915=80, 1.8/5536=59...(26) HB3 PHE 46 - H LYS 68 far 0 98 0 - 5.5-5.8 HB2 TYR 32 - H LYS 68 far 0 63 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 5542 from nnoeabs.peaks (0.73, 7.98, 115.46 ppm; 4.43 A increased from 4.17 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + H LYS 68 OK 100 100 100 100 4.1-4.2 5543/831=73...(13) HG3 LYS 64 - H LYS 68 far 0 68 0 - 5.6-6.3 QG1 VAL 20 - H LYS 68 far 0 93 0 - 6.1-6.2 QD1 LEU 12 - H LYS 68 far 0 93 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 5578 from nnoeabs.peaks (1.82, 7.52, 119.82 ppm; 5.35 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.78: HB VAL 66 + H ALA 69 OK 78 78 100 100 5.2-5.3 3.0/1055=94...(11) HB2 MET 48 - H ALA 69 far 0 65 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 5579 from nnoeabs.peaks (1.96, 7.52, 119.82 ppm; 4.96 A increased from 4.41 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 19 + H ALA 69 OK 100 100 100 100 4.6-4.9 4379/322=88, ~5574=64...(18) HB VAL 20 + H ALA 69 OK 78 78 100 100 4.9-5.2 2.1/5581=96, ~4404=63...(10) HE3 LYS 68 + H ALA 69 OK 36 65 55 100 5.1-6.9 4.9/320=63, 4.9/321=62...(9) QE MET 48 - H ALA 69 far 0 60 0 - 5.9-6.0 HB2 PRO 19 - H ALA 69 far 0 83 0 - 6.3-6.8 HB3 PRO 19 - H ALA 69 far 0 73 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 5580 from nnoeabs.peaks (1.51, 7.52, 119.82 ppm; 4.97 A increased from 4.68 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 71 + H ALA 69 OK 99 99 100 100 4.6-4.8 4195/3.6=83, 850/1057=76...(13) QB ALA 72 + H ALA 69 OK 83 83 100 100 4.9-5.0 4201/3.0=76...(11) HD3 LYS 64 - H ALA 69 far 0 97 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 5581 from nnoeabs.peaks (0.74, 7.52, 119.82 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.94: QG2 VAL 20 + H ALA 69 OK 94 95 100 100 2.8-2.9 6203=76, 4404/3.0=64...(22) QG1 VAL 20 - H ALA 69 far 0 100 0 - 5.2-5.3 QD1 LEU 12 - H ALA 69 far 0 100 0 - 7.2-9.5 QD1 LEU 30 - H ALA 69 far 0 65 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 5585 from nnoeabs.peaks (1.12, 8.33, 115.27 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 66 + H TYR 70 OK 100 100 100 100 3.6-3.9 5471/847=76...(8) QG2 THR 13 - H TYR 70 far 0 89 0 - 7.0-8.1 HG12 ILE 35 - H TYR 70 far 0 76 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 5587 from nnoeabs.peaks (0.77, 8.33, 115.27 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + H TYR 70 OK 99 99 100 100 3.7-4.2 5713/3.0=79, 6107/330=71...(19) QG1 VAL 20 - H TYR 70 far 0 73 0 - 6.9-7.0 QD1 LEU 12 - H TYR 70 far 0 73 0 - 7.4-9.4 QD1 LEU 23 - H TYR 70 far 0 87 0 - 9.0-9.4 QD1 LEU 30 - H TYR 70 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 5588 from nnoeabs.peaks (1.52, 8.33, 115.27 ppm; 4.49 A increased from 3.99 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 71 + H TYR 70 OK 100 100 100 100 4.2-4.3 850/1002=90...(8) QB ALA 72 + H TYR 70 OK 48 57 90 93 4.8-5.2 4201/3.6=42...(9) HD3 LYS 64 - H TYR 70 far 0 100 0 - 9.5-11.5 HB3 LEU 87 - H TYR 70 far 0 98 0 - 9.9-27.9 Violated in 0 structures by 0.00 A. Peak 5589 from nnoeabs.peaks (1.64, 8.33, 115.27 ppm; 5.20 A increased from 4.90 A): 2 out of 4 assignments used, quality = 0.89: HG LEU 73 + H TYR 70 OK 73 73 100 100 4.6-5.6 2.1/5587=90, ~5713=64...(13) HB3 LEU 73 + H TYR 70 OK 60 60 100 100 4.7-5.4 3.1/5587=78, ~4206=60...(12) HD3 LYS 91 - H TYR 70 far 0 99 0 - 7.8-36.0 HD2 LYS 91 - H TYR 70 far 0 100 0 - 9.5-36.5 Violated in 0 structures by 0.00 A. Peak 5590 from nnoeabs.peaks (1.78, 8.33, 115.27 ppm; 4.59 A increased from 4.32 A): 1 out of 6 assignments used, quality = 0.92: QE MET 11 + H TYR 70 OK 92 93 100 99 2.2-4.4 4252=75, 4246/847=50...(9) QB ALA 74 - H TYR 70 far 0 99 0 - 6.1-7.0 HB2 LEU 73 - H TYR 70 far 0 60 0 - 6.4-6.9 HB2 MET 48 - H TYR 70 far 0 97 0 - 7.1-7.4 HB2 LYS 65 - H TYR 70 far 0 100 0 - 7.4-8.5 HG LEU 76 - H TYR 70 far 0 71 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 5591 from nnoeabs.peaks (1.94, 8.33, 115.27 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.75: HG2 PRO 19 + H TYR 70 OK 75 83 100 90 4.5-4.7 4379/3.6=63...(9) HB VAL 20 - H TYR 70 far 0 100 0 - 6.6-7.0 QE MET 48 - H TYR 70 far 0 98 0 - 7.2-7.4 HB2 LEU 76 - H TYR 70 far 0 99 0 - 9.3-9.8 HB2 GLN 58 - H TYR 70 far 0 81 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 5592 from nnoeabs.peaks (4.05, 8.33, 115.27 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.98: HA2 GLY 59 + H TYR 70 OK 98 100 100 98 3.7-4.2 5648/1002=72...(6) HA3 GLY 61 - H TYR 70 far 0 81 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 5621 from nnoeabs.peaks (8.84, 8.13, 126.46 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLY 59 + H ALA 71 OK 99 99 100 100 4.2-4.4 5338=98, 5315/850=92...(13) Violated in 0 structures by 0.00 A. Peak 5630 from nnoeabs.peaks (6.67, 8.13, 126.46 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + H ALA 71 OK 99 99 100 100 4.8-5.4 4636=100, 4599/337=94...(12) Violated in 0 structures by 0.00 A. Peak 5631 from nnoeabs.peaks (5.80, 8.13, 126.46 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + H ALA 71 OK 100 100 100 100 5.1-5.3 5639/850=96, 264/5338=86...(9) Violated in 0 structures by 0.00 A. Peak 5642 from nnoeabs.peaks (1.37, 8.13, 126.46 ppm; 4.74 A increased from 4.21 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 67 + H ALA 71 OK 99 100 100 99 4.6-5.0 2.1/1066=83, 5489/4.5=48...(8) QB ALA 69 + H ALA 71 OK 96 96 100 100 4.2-4.6 330/1002=83, 2.1/1063=75...(15) HG2 LYS 68 - H ALA 71 far 0 100 0 - 6.0-6.3 QB ALA 89 - H ALA 71 far 0 89 0 - 6.0-26.4 HG2 LYS 91 - H ALA 71 far 0 78 0 - 7.1-35.3 HG3 LYS 91 - H ALA 71 far 0 78 0 - 8.5-36.9 HB3 LEU 12 - H ALA 71 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 5644 from nnoeabs.peaks (0.80, 8.13, 126.46 ppm; 5.30 A increased from 4.99 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 73 + H ALA 71 OK 65 65 100 100 3.7-5.2 4.4/1067=69, 5601/334=57...(12) HG3 LYS 68 + H ALA 71 OK 50 100 50 99 5.8-6.0 3028/1065=83...(5) QG1 VAL 47 - H ALA 71 far 0 85 0 - 6.0-6.7 QD1 LEU 23 - H ALA 71 far 0 92 0 - 7.8-8.4 QG2 ILE 35 - H ALA 71 far 0 81 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 5645 from nnoeabs.peaks (0.71, 8.13, 126.46 ppm; 4.86 A increased from 4.58 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 50 + H ALA 71 OK 93 93 100 100 4.7-5.1 5662/850=87, 5040/337=66...(9) QG2 VAL 20 + H ALA 71 OK 85 85 100 100 4.2-4.7 5669/337=66...(9) QD2 LEU 76 - H ALA 71 far 0 100 0 - 9.4-9.7 HG3 LYS 64 - H ALA 71 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 5646 from nnoeabs.peaks (1.77, 8.13, 126.46 ppm; 4.47 A increased from 4.21 A): 1 out of 7 assignments used, quality = 0.82: HB3 MET 48 + H ALA 71 OK 82 83 100 99 4.0-4.4 5659/850=74...(12) QE MET 11 - H ALA 71 far 15 100 15 - 4.4-6.6 QB ALA 74 - H ALA 71 far 10 100 10 - 4.8-5.4 HB2 MET 48 - H ALA 71 far 0 78 0 - 5.6-5.9 HB2 LEU 73 - H ALA 71 far 0 87 0 - 6.6-6.9 HB2 LYS 65 - H ALA 71 far 0 90 0 - 9.3-10.1 HB2 LYS 91 - H ALA 71 far 0 81 0 - 9.6-36.0 Violated in 0 structures by 0.00 A. Peak 5647 from nnoeabs.peaks (1.95, 8.13, 126.46 ppm; 5.89 A increased from 5.24 A): 2 out of 8 assignments used, quality = 0.99: HG2 PRO 19 + H ALA 71 OK 98 99 100 99 5.2-5.8 5591/1002=74...(10) HB2 PRO 19 + H ALA 71 OK 54 65 100 82 5.7-6.4 5681/5691=35...(6) QE MET 48 - H ALA 71 far 0 78 0 - 6.6-6.7 HB VAL 20 - H ALA 71 far 0 92 0 - 7.0-7.7 HB2 GLN 58 - H ALA 71 far 0 99 0 - 7.4-7.7 HG3 GLU 49 - H ALA 71 far 0 68 0 - 7.5-8.4 HB2 LEU 76 - H ALA 71 far 0 99 0 - 8.9-9.1 HB VAL 47 - H ALA 71 far 0 78 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 5648 from nnoeabs.peaks (4.06, 8.13, 126.46 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 59 + H ALA 71 OK 100 100 100 100 2.5-2.8 5331=75, 5322/850=49...(17) HA3 GLY 61 - H ALA 71 far 0 92 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 5649 from nnoeabs.peaks (4.44, 8.13, 126.46 ppm; 4.41 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 59 + H ALA 71 OK 100 100 100 100 4.3-4.5 1.8/5648=96, 5332=69...(15) Violated in 2 structures by 0.01 A. Peak 5665 from nnoeabs.peaks (1.65, 8.35, 118.23 ppm; 4.68 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.86: HB3 LEU 73 + H ALA 72 OK 86 87 100 99 4.2-4.6 3.9/1004=77, 4.4/1072=50...(13) HD3 LYS 91 - H ALA 72 far 0 89 0 - 7.9-34.4 HD2 LYS 91 - H ALA 72 far 0 90 0 - 9.6-33.4 Violated in 0 structures by 0.00 A. Peak 5666 from nnoeabs.peaks (1.78, 8.35, 118.23 ppm; 5.22 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 74 + H ALA 72 OK 99 99 100 100 4.7-5.1 5733=98, 4213/3.6=87...(19) QE MET 11 - H ALA 72 far 14 93 15 - 5.3-7.6 HB2 LEU 73 - H ALA 72 far 6 60 10 - 5.7-6.0 HG LEU 76 - H ALA 72 far 0 71 0 - 6.4-6.9 HB2 MET 48 - H ALA 72 far 0 97 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 5667 from nnoeabs.peaks (1.98, 8.35, 118.23 ppm; 4.42 A increased from 4.16 A): 2 out of 7 assignments used, quality = 1.00: HB2 PRO 19 + H ALA 72 OK 99 100 100 99 4.1-4.4 5679/2.9=56, 6030/2.9=42...(17) HG2 PRO 19 + H ALA 72 OK 89 90 100 98 4.2-4.5 4380/2.9=58, ~4378=44...(15) HB3 PRO 19 - H ALA 72 far 0 99 0 - 5.6-6.0 HE3 LYS 68 - H ALA 72 far 0 97 0 - 6.6-8.3 HB2 GLN 58 - H ALA 72 far 0 92 0 - 8.7-8.9 HB2 GLU 77 - H ALA 72 far 0 89 0 - 9.3-11.0 HB2 LYS 78 - H ALA 72 far 0 87 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 5668 from nnoeabs.peaks (0.90, 8.35, 118.23 ppm; 4.42 A increased from 3.92 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 23 + H ALA 72 OK 99 99 100 100 4.1-4.3 5768/2.9=88, 4478/2.9=83...(13) QD1 LEU 76 - H ALA 72 far 0 73 0 - 5.2-5.6 HB3 LEU 30 - H ALA 72 far 0 99 0 - 8.1-9.3 QD1 LEU 87 - H ALA 72 far 0 96 0 - 9.5-21.9 QD1 LEU 85 - H ALA 72 far 0 92 0 - 9.6-19.9 Violated in 0 structures by 0.00 A. Peak 5669 from nnoeabs.peaks (0.73, 8.35, 118.23 ppm; 3.81 A increased from 3.59 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 20 + H ALA 72 OK 100 100 100 100 3.3-3.7 5674/2.9=75...(15) QG1 VAL 20 - H ALA 72 far 0 85 0 - 5.8-6.1 QD2 LEU 76 - H ALA 72 far 0 97 0 - 7.3-7.7 QD1 LEU 12 - H ALA 72 far 0 85 0 - 8.4-10.8 QD1 LEU 79 - H ALA 72 far 0 97 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 5685 from nnoeabs.peaks (7.53, 8.35, 118.23 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.96: H ALA 69 + H ALA 72 OK 96 96 100 100 4.7-4.9 3.0/1070=90, 1057/337=76...(10) Violated in 0 structures by 0.00 A. Peak 5686 from nnoeabs.peaks (7.37, 8.35, 118.23 ppm; 5.23 A increased from 4.92 A): 1 out of 1 assignment used, quality = 0.99: H ALA 75 + H ALA 72 OK 99 99 100 100 5.0-5.1 1086/2.9=94, 5749/2.9=79...(14) Violated in 0 structures by 0.00 A. Peak 5687 from nnoeabs.peaks (6.81, 8.35, 118.23 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 32 + H ALA 72 OK 99 99 100 100 4.7-4.9 2.2/5688=95...(14) QE TYR 70 - H ALA 72 far 0 97 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 5688 from nnoeabs.peaks (6.65, 8.35, 118.23 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 32 + H ALA 72 OK 94 95 100 100 3.2-3.6 4599=78, 5698/2.9=56...(14) Violated in 0 structures by 0.00 A. Peak 5711 from nnoeabs.peaks (1.39, 8.57, 117.62 ppm; 4.89 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 69 + H LEU 73 OK 99 100 100 99 4.3-4.8 2.1/1076=83, 6107/859=68...(6) HB3 LEU 12 - H LEU 73 far 0 93 0 - 7.6-11.5 QB ALA 67 - H LEU 73 far 0 85 0 - 8.0-8.0 HG2 LYS 68 - H LEU 73 far 0 78 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 5715 from nnoeabs.peaks (1.51, 7.80, 121.01 ppm; 4.85 A increased from 4.08 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 71 + H ALA 74 OK 99 99 100 100 4.8-5.1 2.1/4211=88, 5717/863=70...(11) QB ALA 72 + H ALA 74 OK 83 83 100 100 4.5-4.8 3.6/343=84, 5692=82...(11) HB2 LEU 85 - H ALA 74 far 0 100 0 - 8.4-21.7 HB3 LEU 87 - H ALA 74 far 0 85 0 - 9.5-22.9 Violated in 0 structures by 0.00 A. Peak 5726 from nnoeabs.peaks (3.16, 7.80, 121.01 ppm; 5.65 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 57 + H ALA 74 OK 100 100 100 100 3.9-4.2 5721/863=100, ~5720=77...(13) HB2 PHE 80 - H ALA 74 far 0 89 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 5737 from nnoeabs.peaks (8.29, 7.80, 121.01 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.70: H GLU 77 + H ALA 74 OK 70 71 100 99 4.7-5.0 1095/2.9=58, 4.6/1082=56...(9) H ALA 60 - H ALA 74 far 0 78 0 - 8.0-8.2 Violated in 2 structures by 0.01 A. Peak 5738 from nnoeabs.peaks (7.17, 7.36, 121.32 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.89: QD PHE 57 + H ALA 75 OK 89 89 100 100 3.8-4.0 5730/352=73, 5741/866=71...(23) H LYS 78 - H ALA 75 poor 14 71 20 - 4.5-4.7 QD PHE 80 - H ALA 75 far 0 60 0 - 6.8-7.2 Violated in 3 structures by 0.01 A. Peak 5748 from nnoeabs.peaks (0.70, 7.36, 121.32 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 50 + H ALA 75 OK 98 98 100 100 3.8-3.9 5763/866=78...(13) QD2 LEU 76 - H ALA 75 far 0 97 0 - 5.5-5.9 QG2 VAL 20 - H ALA 75 far 0 73 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 5749 from nnoeabs.peaks (1.50, 7.36, 121.32 ppm; 4.55 A increased from 4.05 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 72 + H ALA 75 OK 100 100 100 100 4.4-4.6 2.1/1086=94, 342/1077=59...(16) QB ALA 71 - H ALA 75 far 0 73 0 - 5.4-5.5 HG LEU 79 - H ALA 75 far 0 81 0 - 5.5-5.7 HB3 LYS 26 - H ALA 75 far 0 78 0 - 8.7-9.1 HG3 ARG 27 - H ALA 75 far 0 78 0 - 8.8-9.4 HB2 LEU 85 - H ALA 75 far 0 89 0 - 9.6-20.6 HB2 LYS 56 - H ALA 75 far 0 100 0 - 9.8-10.0 Violated in 1 structures by 0.00 A. Peak 5750 from nnoeabs.peaks (1.66, 7.36, 121.32 ppm; 5.23 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 73 + H ALA 75 OK 98 99 100 100 4.8-5.5 346/350=91, 3.0/1083=84...(6) HD3 LYS 91 - H ALA 75 far 0 65 0 - 7.6-33.4 HB2 LEU 30 - H ALA 75 far 0 63 0 - 8.4-10.2 HD2 LYS 91 - H ALA 75 far 0 68 0 - 8.8-31.8 HB3 LYS 91 - H ALA 75 far 0 73 0 - 9.2-31.5 HB2 LYS 14 - H ALA 75 far 0 89 0 - 10.0-14.6 Violated in 2 structures by 0.02 A. Peak 5751 from nnoeabs.peaks (2.81, 7.36, 121.32 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 57 + H ALA 75 OK 99 99 100 100 3.5-3.6 1.8/5752=82, 2.5/5738=75...(22) HB3 ASP 53 - H ALA 75 far 0 63 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 5752 from nnoeabs.peaks (3.18, 7.36, 121.32 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.96: HB2 PHE 57 + H ALA 75 OK 96 96 100 100 3.6-3.7 1.8/5751=70, 2.5/5738=69...(25) HB2 PHE 80 - H ALA 75 far 0 100 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 5796 from nnoeabs.peaks (7.80, 8.26, 115.68 ppm; 5.92 A): 1 out of 1 assignment used, quality = 1.00: H ALA 74 + H GLU 77 OK 100 100 100 100 4.7-5.0 2.9/1095=97, 350/1087=92...(9) Violated in 0 structures by 0.00 A. Peak 5808 from nnoeabs.peaks (0.76, 8.26, 115.68 ppm; 5.11 A increased from 4.54 A): 1 out of 7 assignments used, quality = 0.70: QD1 LEU 23 + H GLU 77 OK 70 76 100 93 4.9-5.2 6172/4077=70...(4) QD1 LEU 73 - H GLU 77 far 10 97 10 - 4.8-6.2 QD2 LEU 79 - H GLU 77 far 0 83 0 - 6.0-6.5 QD1 LEU 79 - H GLU 77 far 0 63 0 - 6.7-7.0 HG2 LYS 26 - H GLU 77 far 0 89 0 - 7.8-9.7 QD1 LEU 30 - H GLU 77 far 0 100 0 - 8.4-8.9 QD1 LEU 12 - H GLU 77 far 0 85 0 - 10.0-12.4 Violated in 1 structures by 0.00 A. Peak 5809 from nnoeabs.peaks (1.25, 7.20, 115.52 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 79 + H LYS 78 OK 100 100 100 100 5.1-5.3 892/369=97, 3.1/5811=75...(9) HB3 LEU 23 - H LYS 78 far 0 100 0 - 8.0-8.4 Violated in 1 structures by 0.00 A. Peak 5810 from nnoeabs.peaks (0.87, 7.20, 115.52 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 75 + H LYS 78 OK 98 100 100 99 4.6-4.8 4075/1092=69...(11) QD1 LEU 76 - H LYS 78 far 0 99 0 - 6.1-6.3 QD1 LEU 85 - H LYS 78 far 0 89 0 - 6.6-13.3 QD2 LEU 87 - H LYS 78 far 0 60 0 - 7.9-17.1 QD2 LEU 30 - H LYS 78 far 0 100 0 - 8.6-9.4 QD1 LEU 87 - H LYS 78 far 0 83 0 - 8.6-17.7 Violated in 0 structures by 0.00 A. Peak 5811 from nnoeabs.peaks (0.76, 7.20, 115.52 ppm; 4.80 A increased from 4.52 A): 1 out of 6 assignments used, quality = 0.83: QD2 LEU 79 + H LYS 78 OK 83 83 100 100 4.2-4.6 6116/883=72, 3412/369=69...(13) QD1 LEU 23 - H LYS 78 far 0 76 0 - 5.6-5.9 QD1 LEU 79 - H LYS 78 far 0 63 0 - 5.7-5.9 QD1 LEU 73 - H LYS 78 far 0 97 0 - 5.9-7.9 QD1 LEU 30 - H LYS 78 far 0 100 0 - 8.9-9.5 HG2 LYS 26 - H LYS 78 far 0 89 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 5820 from nnoeabs.peaks (4.00, 7.20, 115.52 ppm; 5.66 A increased from 5.32 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 79 + H LYS 78 OK 100 100 100 100 5.3-5.4 2.9/369=100, 5840/883=82...(11) HA PRO 19 - H LYS 78 far 0 93 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 5823 from nnoeabs.peaks (7.87, 7.20, 115.52 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H PHE 80 + H LYS 78 OK 98 98 100 100 3.6-3.9 379/369=92, 5877/883=63...(14) Violated in 0 structures by 0.00 A. Peak 5834 from nnoeabs.peaks (0.91, 8.19, 115.31 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 52 - H LEU 79 far 0 60 0 - 5.8-6.4 QD2 LEU 23 - H LEU 79 far 0 100 0 - 6.5-7.1 QD1 LEU 76 - H LEU 79 far 0 60 0 - 6.9-7.1 QD1 LEU 85 - H LEU 79 far 0 83 0 - 7.5-12.9 Violated in 20 structures by 0.92 A. Peak 5836 from nnoeabs.peaks (3.17, 8.19, 115.31 ppm; 5.36 A increased from 4.76 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 80 + H LEU 79 OK 99 99 100 100 5.1-5.2 899/379=95, 2.5/4715=70...(8) HD3 PRO 81 + H LEU 79 OK 92 92 100 100 5.5-5.6 5841/2.9=83, 5905=82...(7) HB2 PHE 57 - H LEU 79 far 0 99 0 - 7.6-8.0 HD2 ARG 27 - H LEU 79 far 0 95 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 5837 from nnoeabs.peaks (5.06, 8.19, 115.31 ppm; 5.41 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 80 + H LEU 79 OK 99 99 100 100 5.2-5.2 3.0/379=99, 5875/2.9=67...(8) Violated in 0 structures by 0.00 A. Peak 5853 from nnoeabs.peaks (6.93, 8.19, 115.31 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 57 + H LEU 79 OK 100 100 100 100 4.0-4.6 5872/896=78, 4680/894=77...(14) HZ PHE 80 - H LEU 79 far 0 100 0 - 6.6-6.9 Violated in 1 structures by 0.00 A. Peak 5855 from nnoeabs.peaks (8.55, 8.19, 115.31 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.99: H LEU 76 + H LEU 79 OK 99 100 100 99 4.8-4.8 1092/369=83, 3.0/6158=76...(5) H ASP 82 - H LEU 79 far 0 100 0 - 7.3-8.2 H LEU 73 - H LEU 79 far 0 60 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 5877 from nnoeabs.peaks (1.87, 7.86, 116.55 ppm; 4.60 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.99: HB3 LYS 78 + H PHE 80 OK 99 100 100 99 4.4-4.5 372/379=87, 883/5823=60...(6) HG2 PRO 81 - H PHE 80 far 0 95 0 - 5.8-5.8 Violated in 0 structures by 0.00 A. Peak 5878 from nnoeabs.peaks (1.97, 7.86, 116.55 ppm; 5.48 A increased from 4.62 A): 3 out of 6 assignments used, quality = 0.99: HB2 GLU 77 + H PHE 80 OK 84 97 95 92 5.8-6.1 3.0/5790=74, 4.1/5823=68 HB2 LYS 78 + H PHE 80 OK 73 73 100 100 5.2-5.4 1.8/5877=96, 4.4/379=88...(4) HB2 LEU 76 + H PHE 80 OK 73 73 100 100 5.3-5.4 2.9/5882=97, 3.1/5784=80...(6) HB3 PRO 81 - H PHE 80 far 15 100 15 - 5.3-6.4 HB3 PRO 19 - H PHE 80 far 0 93 0 - 9.4-9.8 HB2 PRO 19 - H PHE 80 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 5879 from nnoeabs.peaks (3.39, 7.86, 116.55 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 81 + H PHE 80 OK 100 100 100 100 3.2-3.2 5911=82, 5909/3.0=65...(14) Violated in 0 structures by 0.00 A. Peak 5882 from nnoeabs.peaks (3.95, 7.86, 116.55 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 76 + H PHE 80 OK 94 96 100 99 2.9-3.0 5788=60, 5883/899=39...(11) HA LEU 23 - H PHE 80 far 0 81 0 - 7.6-7.9 HA ALA 72 - H PHE 80 far 0 98 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 5923 from nnoeabs.peaks (1.23, 8.54, 120.09 ppm; 5.56 A): 1 out of 4 assignments used, quality = 0.81: QG2 THR 83 + H ASP 82 OK 81 92 100 88 3.3-5.5 3.9/393=88 HB2 LEU 79 - H ASP 82 far 0 73 0 - 7.3-8.8 HG2 LYS 14 - H ASP 82 far 0 68 0 - 9.1-13.6 HG3 LYS 26 - H ASP 82 far 0 78 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 5924 from nnoeabs.peaks (5.06, 8.54, 120.09 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.93: HA PHE 80 + H ASP 82 OK 93 96 100 97 3.2-5.1 5880/391=64, 3.8/392=62...(5) Violated in 0 structures by 0.00 A. Peak 5925 from nnoeabs.peaks (1.87, 8.07, 116.49 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.98: HG2 PRO 81 + H THR 83 OK 98 99 100 100 2.2-5.1 2.3/5926=85, 389/393=79...(4) HB3 PRO 84 - H THR 83 far 0 93 0 - 6.7-7.7 HB3 LYS 78 - H THR 83 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 5926 from nnoeabs.peaks (1.97, 8.07, 116.49 ppm; 4.82 A increased from 4.29 A): 1 out of 6 assignments used, quality = 1.00: HB3 PRO 81 + H THR 83 OK 100 100 100 100 2.2-4.8 388/393=79, 2.3/5930=75...(5) HB2 GLU 77 - H THR 83 far 0 97 0 - 6.4-9.5 HG2 PRO 84 - H THR 83 far 0 68 0 - 6.6-7.1 HG3 PRO 84 - H THR 83 far 0 81 0 - 6.7-7.1 HB2 LEU 76 - H THR 83 far 0 73 0 - 7.1-10.6 HB2 LYS 78 - H THR 83 far 0 73 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 5927 from nnoeabs.peaks (2.32, 8.07, 116.49 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.65: HB2 PRO 81 + H THR 83 OK 65 65 100 100 2.5-5.3 1.8/5926=93, 2.3/5930=89...(6) Violated in 0 structures by 0.00 A. Peak 5928 from nnoeabs.peaks (3.67, 8.07, 116.49 ppm; 5.08 A increased from 4.79 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 84 + H THR 83 OK 99 99 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 5929 from nnoeabs.peaks (3.82, 8.07, 116.49 ppm; 5.00 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 84 + H THR 83 OK 100 100 100 100 4.8-5.0 4.8=100 Violated in 3 structures by 0.00 A. Peak 5930 from nnoeabs.peaks (4.41, 8.07, 116.49 ppm; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 81 + H THR 83 OK 99 100 100 99 3.3-4.8 3.6/393=77, 2.3/5926=71...(5) Violated in 1 structures by 0.00 A. Peak 5969 from nnoeabs.peaks (7.58, 8.63, 119.94 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.90: H SER 36 + H VAL 47 OK 90 90 100 100 2.8-3.0 4769=86, 4754/4.0=43...(13) HD21 ASN 63 - H VAL 47 far 0 99 0 - 9.5-10.6 H LYS 44 - H VAL 47 far 0 99 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 5980 from nnoeabs.peaks (8.99, 8.63, 119.94 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.94: H ILE 35 + H VAL 47 OK 94 95 100 100 4.0-4.3 973/4769=74...(12) H ILE 35 - H GLN 58 far 0 39 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 5982 from nnoeabs.peaks (6.08, 8.63, 119.94 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 60 + H VAL 47 OK 100 100 100 100 4.7-5.1 5341=94, 5351/3.0=93...(10) HA ALA 60 - H GLN 58 far 0 45 0 - 8.8-8.8 Violated in 1 structures by 0.00 A. Peak 5995 from nnoeabs.peaks (9.13, 9.13, 85.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 27 + HE ARG 27 OK 100 100 - 100 Peak 5996 from nnoeabs.peaks (6.93, 9.13, 85.61 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 80 + HE ARG 27 OK 99 100 100 99 3.9-5.4 4743/3.9=79...(8) HZ PHE 57 - HE ARG 27 far 0 100 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 5997 from nnoeabs.peaks (6.83, 9.13, 85.61 ppm; 6.20 A increased from 5.50 A): 1 out of 1 assignment used, quality = 0.41: HE21 GLN 55 + HE ARG 27 OK 41 63 85 76 5.2-7.1 5107/6004=52...(5) Violated in 9 structures by 0.19 A. Peak 5998 from nnoeabs.peaks (3.59, 9.13, 85.61 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 27 + HE ARG 27 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 5999 from nnoeabs.peaks (3.19, 9.13, 85.61 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.98: HD2 ARG 27 + HE ARG 27 OK 98 98 100 100 2.3-2.7 2.9=100 HD3 ARG 28 - HE ARG 27 far 0 92 0 - 6.3-9.8 HB2 PHE 80 - HE ARG 27 far 0 92 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 6000 from nnoeabs.peaks (1.77, 9.13, 85.61 ppm; 5.91 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 27 + HE ARG 27 OK 100 100 100 100 4.5-5.1 4.8=100 HB2 ARG 28 - HE ARG 27 far 0 90 0 - 7.1-8.9 HB3 ARG 28 - HE ARG 27 far 0 100 0 - 7.5-8.1 HB2 LYS 91 - HE ARG 27 far 0 78 0 - 8.2-36.4 HB3 GLN 55 - HE ARG 27 far 0 81 0 - 8.8-9.6 HD3 LYS 78 - HE ARG 27 far 0 95 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 6001 from nnoeabs.peaks (1.69, 9.13, 85.61 ppm; 6.09 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 27 + HE ARG 27 OK 100 100 100 100 4.2-4.4 4.8=100 HB3 LYS 91 - HE ARG 27 far 0 99 0 - 7.5-35.0 HB2 LEU 30 - HE ARG 27 far 0 100 0 - 8.5-9.7 HB3 GLU 51 - HE ARG 27 far 0 97 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 6002 from nnoeabs.peaks (1.51, 9.13, 85.61 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.98: HG3 ARG 27 + HE ARG 27 OK 98 98 100 100 2.3-3.0 3.9=100 HB3 LYS 26 - HE ARG 27 far 0 98 0 - 7.0-7.9 HB2 LEU 85 - HE ARG 27 far 0 100 0 - 7.6-25.2 HB3 LEU 87 - HE ARG 27 far 0 76 0 - 9.2-26.4 HD2 LYS 56 - HE ARG 27 far 0 76 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 6003 from nnoeabs.peaks (1.43, 9.13, 85.61 ppm; 5.06 A): 1 out of 1 assignment used, quality = 0.97: HG2 ARG 27 + HE ARG 27 OK 97 97 100 100 2.9-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 6004 from nnoeabs.peaks (0.95, 9.13, 85.61 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 52 + HE ARG 27 OK 99 99 100 100 3.2-3.7 5124/2.9=65, 5130/3.9=60...(14) QG2 VAL 52 - HE ARG 27 far 0 97 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 6006 from nnoeabs.peaks (7.05, 7.05, 84.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 45 + HE ARG 45 OK 100 100 - 100 Peak 6008 from nnoeabs.peaks (2.95, 7.05, 84.68 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 45 + HE ARG 45 OK 99 99 100 100 2.3-2.9 2.9=100 HD2 ARG 45 + HE ARG 45 OK 99 99 100 100 2.3-2.9 2.9=100 HE3 LYS 91 - HE ARG 45 far 0 89 0 - 8.8-48.9 Violated in 0 structures by 0.00 A. Peak 6009 from nnoeabs.peaks (2.95, 7.05, 84.68 ppm; 4.37 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 45 + HE ARG 45 OK 100 100 100 100 2.3-2.9 2.9=100 HD2 ARG 45 + HE ARG 45 OK 100 100 100 100 2.3-2.9 2.9=100 HE3 LYS 91 - HE ARG 45 far 0 90 0 - 8.8-48.9 Violated in 0 structures by 0.00 A. Peak 6010 from nnoeabs.peaks (1.31, 7.05, 84.68 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: HG3 ARG 45 + HE ARG 45 OK 100 100 100 100 2.1-3.7 4.0=100 QB ALA 60 + HE ARG 45 OK 86 100 90 95 2.0-6.6 5367/2.9=64, 5348=56...(5) HD3 LYS 44 - HE ARG 45 far 0 73 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 6026 from nnoeabs.peaks (1.58, 8.11, 123.94 ppm; 5.28 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 87 - H ALA 89 lone 4 81 40 14 3.9-7.9 3.0/933=12 HG LEU 85 - H ALA 89 far 3 65 5 - 5.7-14.8 HB3 LEU 85 - H ALA 89 far 0 95 0 - 6.9-13.3 HB2 LEU 12 - H ALA 89 far 0 81 0 - 9.6-29.9 HD2 LYS 14 - H ALA 89 far 0 99 0 - 9.6-28.1 HD3 LYS 14 - H ALA 89 far 0 100 0 - 9.7-26.5 Violated in 14 structures by 0.89 A. Peak 6058 from nnoeabs.peaks (5.16, 8.48, 116.68 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 46 + H THR 38 OK 97 100 100 97 3.3-4.1 4806=74, 6055/173=72...(4) Violated in 0 structures by 0.00 A. Peak 6062 from nnoeabs.peaks (4.75, 9.44, 124.37 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 50 + H GLU 33 OK 97 100 100 97 3.8-3.9 6061/143=71, 3.2/4649=40...(10) Violated in 0 structures by 0.00 A. Peak 6065 from nnoeabs.peaks (7.59, 7.12, 114.69 ppm; 5.88 A): 1 out of 3 assignments used, quality = 1.00: H VAL 20 + HD22 ASN 18 OK 100 100 100 100 2.3-5.1 4387/4.6=64...(15) H LYS 17 - HD22 ASN 18 far 5 100 5 - 6.4-9.7 HD21 ASN 63 - HD22 ASN 18 far 0 98 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 6066 from nnoeabs.peaks (3.81, 7.92, 114.69 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.77: HD3 PRO 19 + HD21 ASN 18 OK 77 78 100 99 3.5-6.1 1.8/4340=76, 4346/4.6=71...(9) HA ALA 67 - HD21 ASN 18 far 0 95 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 6067 from nnoeabs.peaks (8.07, 8.49, 121.74 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.99: H GLU 51 + H LYS 31 OK 99 99 100 100 3.0-3.2 5087=96, 220/5045=75...(9) Violated in 0 structures by 0.00 A. Peak 6068 from nnoeabs.peaks (1.36, 8.25, 120.58 ppm; 4.62 A increased from 4.10 A): 4 out of 15 assignments used, quality = 0.88: QB ALA 67 + H VAL 66 OK 59 60 100 99 4.5-4.6 2.9/310=84, 3.7/1049=58...(7) QB ALA 86 + H ASP 88 OK 40 89 55 81 2.9-5.7 3.7/414=66, 5963/4.8=27...(5) QB ALA 69 + H VAL 66 OK 35 38 100 94 4.4-4.5 4183/3.0=60, ~1055=40...(6) QB ALA 89 + H ASP 88 OK 26 100 60 44 3.7-6.0 ~422=43 HG3 LYS 91 - H ASP 88 far 5 99 5 - 4.3-14.9 HB2 LYS 64 - H VAL 66 far 0 68 0 - 5.6-5.9 HG2 LYS 91 - H ASP 88 far 0 99 0 - 5.7-15.0 HG2 LYS 68 - H VAL 66 far 0 64 0 - 6.4-8.1 QB ALA 69 - H GLU 22 far 0 46 0 - 6.4-6.9 HB3 LEU 12 - H GLU 22 far 0 64 0 - 6.8-10.7 HG2 LYS 44 - H VAL 66 far 0 61 0 - 8.0-11.4 QB ALA 86 - H GLU 22 far 0 66 0 - 9.6-23.2 HG3 LYS 91 - H GLU 22 far 0 78 0 - 9.7-32.5 HG2 LYS 68 - H GLU 22 far 0 75 0 - 9.7-12.2 QB ALA 89 - H GLU 22 far 0 81 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 6069 from nnoeabs.peaks (4.66, 6.89, 113.25 ppm; 5.73 A): 1 out of 1 assignment used, quality = 0.97: HA ASN 90 + HD22 ASN 90 OK 97 97 100 100 3.3-5.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 6070 from nnoeabs.peaks (4.65, 7.63, 113.25 ppm; 5.96 A): 1 out of 2 assignments used, quality = 0.76: HA ASN 90 + HD21 ASN 90 OK 76 76 100 100 2.2-4.3 4.3=100 HA ARG 27 - HD21 ASN 90 far 0 60 0 - 9.7-32.2 Violated in 0 structures by 0.00 A. Peak 6125 from nnoeabs.peaks (4.77, 8.49, 121.74 ppm; 5.67 A): 1 out of 1 assignment used, quality = 0.88: HA VAL 50 + H LYS 31 OK 88 89 100 100 3.4-3.7 3.2/4602=93, 3.6/6067=80...(6) Violated in 0 structures by 0.00 A. Peak 6133 from nnoeabs.peaks (8.02, 9.38, 126.81 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: H GLN 55 + H VAL 52 OK 99 100 100 99 3.3-3.5 5198=89, 5200/222=42...(14) Violated in 0 structures by 0.00 A. Peak 6142 from nnoeabs.peaks (1.98, 8.57, 117.62 ppm; 3.63 A): 3 out of 8 assignments used, quality = 1.00: HB2 PRO 19 + H LEU 73 OK 95 100 100 96 2.5-3.1 5679/3.6=32, 4343=31...(15) HG2 PRO 19 + H LEU 73 OK 86 92 100 94 3.2-4.1 4380/342=37, 2.3/4343=26...(13) HB3 PRO 19 + H LEU 73 OK 86 98 100 87 3.7-4.2 4343=30, 1.8/4343=28...(11) HB2 LEU 76 - H LEU 73 far 0 60 0 - 4.8-5.3 HB2 GLU 77 - H LEU 73 far 0 90 0 - 7.1-9.0 HB2 LYS 78 - H LEU 73 far 0 85 0 - 8.3-8.8 HE3 LYS 68 - H LEU 73 far 0 96 0 - 8.5-10.5 HB2 GLN 58 - H LEU 73 far 0 93 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 6181 from nnoeabs.peaks (2.24, 9.43, 121.51 ppm; 5.62 A): 1 out of 2 assignments used, quality = 0.74: HG2 GLU 33 + H GLU 49 OK 74 76 100 98 4.3-4.6 4.2/4932=62...(7) HE2 LYS 68 - H GLU 49 far 0 89 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 6182 from nnoeabs.peaks (1.15, 9.43, 121.51 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 35 + H GLU 49 OK 97 97 100 100 3.6-4.4 1.8/4953=90, 2.1/4956=79...(14) Violated in 0 structures by 0.00 A. Peak 6183 from nnoeabs.peaks (1.36, 9.43, 121.51 ppm; 5.54 A increased from 4.93 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 68 + H GLU 49 OK 98 99 100 99 5.1-5.4 5551/726=80, 5548/207=50...(8) QB ALA 67 + H GLU 49 OK 97 97 100 100 5.3-5.5 5493/980=75, 5502/204=71...(8) HB3 LYS 56 - H GLU 49 far 0 89 0 - 7.0-7.3 QB ALA 69 - H GLU 49 far 0 73 0 - 8.7-8.9 HG2 LYS 91 - H GLU 49 far 0 97 0 - 9.1-39.2 HG3 LYS 91 - H GLU 49 far 0 97 0 - 9.6-40.8 HB2 LYS 64 - H GLU 49 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1101 from cnoeabs.peaks (4.58, 4.58, 56.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 10 + HA HIS 10 OK 100 100 - 100 Peak 1102 from cnoeabs.peaks (3.06, 4.58, 56.14 ppm; 2.94 A increased from 2.77 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 10 + HA HIS 10 OK 96 100 100 96 2.4-3.0 3.0=93, 4.2/2=25, 4.0/4525=23 HB3 HIS 10 + HA HIS 10 OK 96 100 100 96 2.3-3.0 3.0=93, 4.2/2=25, 4.0/4525=23 Violated in 0 structures by 0.00 A. Peak 1103 from cnoeabs.peaks (3.06, 4.58, 56.14 ppm; 2.94 A increased from 2.77 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 10 + HA HIS 10 OK 96 100 100 96 2.3-3.0 3.0=93, 4.2/2=25, 4.0/4525=23 HB2 HIS 10 + HA HIS 10 OK 96 100 100 96 2.4-3.0 3.0=93, 4.2/2=25, 4.0/4525=23 Violated in 0 structures by 0.00 A. Peak 1104 from cnoeabs.peaks (7.00, 4.58, 56.14 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HA HIS 10 OK 100 100 100 100 2.2-4.3 4525=100, 4.0/1102=33...(4) Violated in 2 structures by 0.00 A. Peak 1105 from cnoeabs.peaks (4.58, 3.06, 30.02 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 HA HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 12 - HB3 HIS 10 far 0 71 0 - 4.6-8.4 HA LEU 12 - HB2 HIS 10 far 0 71 0 - 4.8-8.8 Violated in 0 structures by 0.00 A. Peak 1106 from cnoeabs.peaks (3.06, 3.06, 30.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 Peak 1107 from cnoeabs.peaks (3.06, 3.06, 30.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Reference assignment not found: HB3 HIS 10 - HB2 HIS 10 Peak 1108 from cnoeabs.peaks (7.00, 3.06, 30.02 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1109 from cnoeabs.peaks (4.58, 3.06, 30.02 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 12 - HB3 HIS 10 far 0 71 0 - 4.6-8.4 HA LEU 12 - HB2 HIS 10 far 0 71 0 - 4.8-8.8 Violated in 0 structures by 0.00 A. Peak 1110 from cnoeabs.peaks (3.06, 3.06, 30.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Reference assignment not found: HB2 HIS 10 - HB3 HIS 10 Peak 1111 from cnoeabs.peaks (3.06, 3.06, 30.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 10 + HB3 HIS 10 OK 100 100 - 100 HB2 HIS 10 + HB2 HIS 10 OK 100 100 - 100 Peak 1112 from cnoeabs.peaks (7.00, 3.06, 30.02 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 HD2 HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1113 from cnoeabs.peaks (4.58, 7.00, 119.73 ppm; 5.31 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.2-4.3 4.7=100 HA LEU 12 - HD2 HIS 10 far 7 71 10 - 4.8-9.2 Violated in 0 structures by 0.00 A. Peak 1114 from cnoeabs.peaks (3.06, 7.00, 119.73 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 HB3 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1115 from cnoeabs.peaks (3.06, 7.00, 119.73 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1116 from cnoeabs.peaks (7.00, 7.00, 119.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 1117 from cnoeabs.peaks (8.10, 4.32, 55.35 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: * H MET 11 + HA MET 11 OK 100 100 100 100 2.3-2.9 3.0=100 H ALA 89 - HA MET 11 far 0 99 0 - 8.2-31.8 H ALA 71 - HA MET 11 far 0 68 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1118 from cnoeabs.peaks (4.32, 4.32, 55.35 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA MET 11 + HA MET 11 OK 100 100 - 100 HA LYS 44 + HA LYS 44 OK 52 52 - 100 Peak 1119 from cnoeabs.peaks (1.89, 4.32, 55.35 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 19 - HA MET 11 far 0 65 0 - 5.2-8.6 Violated in 0 structures by 0.00 A. Peak 1120 from cnoeabs.peaks (1.89, 4.32, 55.35 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HA MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 11 + HA MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 19 - HA MET 11 far 0 71 0 - 5.2-8.6 Violated in 0 structures by 0.00 A. Peak 1121 from cnoeabs.peaks (2.31, 4.32, 55.35 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + HA MET 11 OK 100 100 100 100 2.6-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1122 from cnoeabs.peaks (2.25, 4.32, 55.35 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 11 + HA MET 11 OK 100 100 100 100 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1123 from cnoeabs.peaks (1.77, 4.32, 55.35 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.98: * QE MET 11 + HA MET 11 OK 98 100 100 98 2.0-4.6 3.4/1146=70, 1153=67...(7) HG3 GLU 37 - HA LYS 44 far 0 52 0 - 6.9-9.6 HB2 LEU 73 - HA MET 11 far 0 92 0 - 7.1-10.9 HB2 LYS 65 - HA MET 11 far 0 85 0 - 7.6-13.1 QB ALA 74 - HA MET 11 far 0 99 0 - 9.9-13.3 Violated in 3 structures by 0.01 A. Peak 1124 from cnoeabs.peaks (8.10, 1.89, 32.10 ppm; 5.57 A): 2 out of 6 assignments used, quality = 1.00: * H MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.9 4.0=100 H MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-4.0 4.0=100 H ALA 71 - HB3 MET 11 far 0 68 0 - 7.0-12.3 H ALA 71 - HB2 MET 11 far 0 68 0 - 7.2-12.6 H ALA 89 - HB2 MET 11 far 0 99 0 - 7.8-31.6 H ALA 89 - HB3 MET 11 far 0 99 0 - 9.0-29.9 Violated in 0 structures by 0.00 A. Peak 1125 from cnoeabs.peaks (4.32, 1.89, 32.10 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 13 - HB2 MET 11 far 0 90 0 - 6.0-9.0 HA THR 13 - HB3 MET 11 far 0 90 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 1126 from cnoeabs.peaks (1.89, 1.89, 32.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 Peak 1127 from cnoeabs.peaks (1.89, 1.89, 32.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 Reference assignment not found: HB3 MET 11 - HB2 MET 11 Peak 1128 from cnoeabs.peaks (2.31, 1.89, 32.10 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1129 from cnoeabs.peaks (2.25, 1.89, 32.10 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 68 - HB2 MET 11 far 0 73 0 - 9.0-16.8 HE2 LYS 68 - HB3 MET 11 far 0 73 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1130 from cnoeabs.peaks (1.77, 1.89, 32.10 ppm; 4.24 A increased from 3.40 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 11 + HB2 MET 11 OK 100 100 100 100 2.0-4.1 4.3=100 QE MET 11 + HB3 MET 11 OK 100 100 100 100 1.9-4.2 4.3=100 HB2 LYS 65 - HB2 MET 11 far 4 85 5 - 4.7-13.0 HB2 LYS 65 - HB3 MET 11 far 0 85 0 - 5.2-12.2 HB2 LEU 73 - HB3 MET 11 far 0 92 0 - 6.4-10.4 HB2 LEU 73 - HB2 MET 11 far 0 92 0 - 6.9-11.6 QB ALA 74 - HB3 MET 11 far 0 99 0 - 8.8-12.5 QB ALA 74 - HB2 MET 11 far 0 99 0 - 9.3-12.8 HB2 LYS 91 - HB2 MET 11 far 0 73 0 - 9.7-37.7 HB3 MET 48 - HB3 MET 11 far 0 88 0 - 9.8-15.5 HB3 MET 48 - HB2 MET 11 far 0 89 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 1131 from cnoeabs.peaks (8.10, 1.89, 32.10 ppm; 5.57 A): 2 out of 6 assignments used, quality = 1.00: * H MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-4.0 4.0=100 H MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.9 4.0=100 H ALA 71 - HB3 MET 11 far 0 68 0 - 7.0-12.3 H ALA 71 - HB2 MET 11 far 0 68 0 - 7.2-12.6 H ALA 89 - HB2 MET 11 far 0 99 0 - 7.8-31.6 H ALA 89 - HB3 MET 11 far 0 99 0 - 9.0-29.9 Violated in 0 structures by 0.00 A. Peak 1132 from cnoeabs.peaks (4.32, 1.89, 32.10 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 13 - HB2 MET 11 far 0 90 0 - 6.0-9.0 HA THR 13 - HB3 MET 11 far 0 90 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 1133 from cnoeabs.peaks (1.89, 1.89, 32.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 Reference assignment not found: HB2 MET 11 - HB3 MET 11 Peak 1134 from cnoeabs.peaks (1.89, 1.89, 32.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 MET 11 + HB3 MET 11 OK 100 100 - 100 HB2 MET 11 + HB2 MET 11 OK 100 100 - 100 Peak 1135 from cnoeabs.peaks (2.31, 1.89, 32.10 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 MET 11 + HB2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1136 from cnoeabs.peaks (2.25, 1.89, 32.10 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 68 - HB2 MET 11 far 0 73 0 - 9.0-16.8 HE2 LYS 68 - HB3 MET 11 far 0 73 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 1137 from cnoeabs.peaks (1.77, 1.89, 32.10 ppm; 4.24 A increased from 3.40 A): 2 out of 11 assignments used, quality = 1.00: * QE MET 11 + HB3 MET 11 OK 100 100 100 100 1.9-4.2 4.3=100 QE MET 11 + HB2 MET 11 OK 100 100 100 100 2.0-4.1 4.3=100 HB2 LYS 65 - HB2 MET 11 far 4 85 5 - 4.7-13.0 HB2 LYS 65 - HB3 MET 11 far 0 85 0 - 5.2-12.2 HB2 LEU 73 - HB3 MET 11 far 0 92 0 - 6.4-10.4 HB2 LEU 73 - HB2 MET 11 far 0 92 0 - 6.9-11.6 QB ALA 74 - HB3 MET 11 far 0 99 0 - 8.8-12.5 QB ALA 74 - HB2 MET 11 far 0 99 0 - 9.3-12.8 HB2 LYS 91 - HB2 MET 11 far 0 73 0 - 9.7-37.7 HB3 MET 48 - HB3 MET 11 far 0 89 0 - 9.8-15.5 HB3 MET 48 - HB2 MET 11 far 0 88 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 1138 from cnoeabs.peaks (8.10, 2.31, 31.62 ppm; 5.27 A): 2 out of 4 assignments used, quality = 1.00: * H MET 11 + HG2 MET 11 OK 100 100 100 100 3.1-4.9 5.0=100 H THR 83 + HB2 PRO 81 OK 37 38 100 99 2.5-5.3 5927=57, 5926/1.8=56...(6) H ALA 71 - HG2 MET 11 far 0 68 0 - 6.6-11.0 H ALA 89 - HG2 MET 11 far 0 99 0 - 6.6-31.1 Violated in 0 structures by 0.00 A. Peak 1139 from cnoeabs.peaks (4.32, 2.31, 31.62 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 11 + HG2 MET 11 OK 100 100 100 100 2.6-4.2 4.0=100 HA THR 13 - HG2 MET 11 far 0 90 0 - 6.0-9.8 HA ALA 86 - HG2 MET 11 far 0 65 0 - 9.3-28.1 HA ALA 86 - HB2 PRO 81 far 0 40 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 1140 from cnoeabs.peaks (1.89, 2.31, 31.62 ppm; 3.14 A): 3 out of 6 assignments used, quality = 1.00: * HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 81 + HB2 PRO 81 OK 41 41 100 100 2.3-2.7 2.3=100 HG3 PRO 19 - HG2 MET 11 far 0 65 0 - 4.1-8.8 HD2 LYS 78 - HB2 PRO 81 far 0 40 0 - 5.9-9.4 HB3 LYS 78 - HB2 PRO 81 far 0 45 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 1141 from cnoeabs.peaks (1.89, 2.31, 31.62 ppm; 3.14 A): 3 out of 6 assignments used, quality = 1.00: * HB3 MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 11 + HG2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 81 + HB2 PRO 81 OK 38 38 100 100 2.3-2.7 2.3=100 HG3 PRO 19 - HG2 MET 11 far 0 71 0 - 4.1-8.8 HD2 LYS 78 - HB2 PRO 81 far 0 36 0 - 5.9-9.4 HB3 LYS 78 - HB2 PRO 81 far 0 49 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 1142 from cnoeabs.peaks (2.31, 2.31, 31.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HG2 MET 11 OK 100 100 - 100 HB2 PRO 81 + HB2 PRO 81 OK 49 49 - 100 Peak 1143 from cnoeabs.peaks (2.25, 2.31, 31.62 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 11 + HG2 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 84 - HB2 PRO 81 far 0 70 0 - 8.6-12.6 HE2 LYS 68 - HG2 MET 11 far 0 73 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 1144 from cnoeabs.peaks (1.77, 2.31, 31.62 ppm; 4.62 A): 1 out of 9 assignments used, quality = 1.00: * QE MET 11 + HG2 MET 11 OK 100 100 100 100 2.3-3.4 3.4=100 HB2 LYS 65 - HG2 MET 11 far 8 85 10 - 4.7-11.6 HB2 LEU 73 - HG2 MET 11 far 0 92 0 - 5.7-10.8 HD3 LYS 78 - HB2 PRO 81 far 0 60 0 - 6.8-8.7 QB ALA 74 - HG2 MET 11 far 0 99 0 - 8.1-12.0 QB ALA 74 - HB2 PRO 81 far 0 69 0 - 8.6-10.2 HB2 LYS 91 - HG2 MET 11 far 0 73 0 - 9.5-38.3 HB2 LEU 73 - HB2 PRO 81 far 0 60 0 - 9.7-12.5 HB3 MET 48 - HG2 MET 11 far 0 89 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1145 from cnoeabs.peaks (8.10, 2.25, 31.62 ppm; 5.21 A): 1 out of 5 assignments used, quality = 1.00: * H MET 11 + HG3 MET 11 OK 100 100 100 100 1.9-4.6 5.0=100 H THR 83 - HB2 PRO 84 far 0 48 0 - 6.8-7.7 H ALA 89 - HG3 MET 11 far 0 99 0 - 6.8-29.9 H ALA 71 - HG3 MET 11 far 0 68 0 - 7.6-11.7 H ALA 89 - HB2 PRO 84 far 0 84 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 1146 from cnoeabs.peaks (4.32, 2.25, 31.62 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.97: * HA MET 11 + HG3 MET 11 OK 97 100 100 97 2.4-3.8 4.0=77, 3.0/519=43...(12) HA THR 13 - HG3 MET 11 far 0 90 0 - 4.9-9.7 HA ALA 86 - HB2 PRO 84 far 0 50 0 - 5.2-9.3 HA THR 13 - HB2 PRO 84 far 0 73 0 - 8.7-19.6 HA ALA 86 - HG3 MET 11 far 0 65 0 - 8.7-28.6 Violated in 1 structures by 0.01 A. Peak 1147 from cnoeabs.peaks (1.89, 2.25, 31.62 ppm; 3.13 A increased from 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 19 - HG3 MET 11 far 0 65 0 - 4.0-8.9 Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (1.89, 2.25, 31.62 ppm; 3.13 A increased from 2.94 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 MET 11 + HG3 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 19 - HG3 MET 11 far 0 71 0 - 4.0-8.9 Violated in 0 structures by 0.00 A. Peak 1149 from cnoeabs.peaks (2.31, 2.25, 31.62 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 11 + HG3 MET 11 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 81 - HB2 PRO 84 far 0 61 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 1150 from cnoeabs.peaks (2.25, 2.25, 31.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 MET 11 + HG3 MET 11 OK 100 100 - 100 HB2 PRO 84 + HB2 PRO 84 OK 85 85 - 100 Peak 1151 from cnoeabs.peaks (1.77, 2.25, 31.62 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * QE MET 11 + HG3 MET 11 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 LYS 65 - HG3 MET 11 far 4 85 5 - 4.8-11.0 HB2 LEU 73 - HG3 MET 11 far 0 92 0 - 5.8-11.4 QB ALA 74 - HG3 MET 11 far 0 99 0 - 8.8-12.4 HB3 MET 48 - HG3 MET 11 far 0 89 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 1152 from cnoeabs.peaks (8.10, 1.77, 16.19 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * H MET 11 + QE MET 11 OK 100 100 100 100 1.9-5.1 6.2=100 H ALA 71 + QE MET 11 OK 67 68 100 98 4.4-6.6 4.5/4246=76, 4.6/4252=74...(6) H ALA 89 - QE MET 11 far 0 99 0 - 7.8-24.7 Violated in 0 structures by 0.00 A. Peak 1153 from cnoeabs.peaks (4.32, 1.77, 16.19 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 2.0-4.6 1123=100, 1146/3.4=81...(8) HA THR 13 - QE MET 11 poor 10 90 25 43 4.5-7.9 6152/4243=42 HA ALA 86 - QE MET 11 far 0 65 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 1154 from cnoeabs.peaks (1.89, 1.77, 16.19 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + QE MET 11 OK 99 100 100 99 2.0-4.1 4.3=95, 3.0/1123=57...(8) HB3 MET 11 + QE MET 11 OK 99 100 100 99 1.9-4.2 4.3=95, 3.0/1123=57...(8) HG3 PRO 19 - QE MET 11 poor 19 65 85 35 3.3-5.5 4376/4243=31, 5610/4685=4 HB3 GLN 58 - QE MET 11 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (1.89, 1.77, 16.19 ppm; 4.18 A): 3 out of 4 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 99 100 100 99 1.9-4.2 4.3=95, 3.0/1123=57...(8) HB2 MET 11 + QE MET 11 OK 99 100 100 99 2.0-4.1 4.3=95, 3.0/1123=57...(8) HG3 PRO 19 + QE MET 11 OK 23 71 85 38 3.3-5.5 4376/4243=34, 5610/4685=5 HB3 GLN 58 - QE MET 11 far 0 100 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1156 from cnoeabs.peaks (2.31, 1.77, 16.19 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 11 + QE MET 11 OK 100 100 100 100 2.3-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1157 from cnoeabs.peaks (2.25, 1.77, 16.19 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 11 + QE MET 11 OK 100 100 100 100 2.0-3.4 3.4=100 HE2 LYS 68 - QE MET 11 far 0 73 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 1158 from cnoeabs.peaks (1.77, 1.77, 16.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 11 + QE MET 11 OK 100 100 - 100 Peak 1159 from cnoeabs.peaks (7.86, 4.61, 53.77 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + HA LEU 12 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1160 from cnoeabs.peaks (4.61, 4.61, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 12 + HA LEU 12 OK 100 100 - 100 Peak 1161 from cnoeabs.peaks (1.60, 4.61, 53.77 ppm; 4.45 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 12 + HA LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 73 - HA LEU 12 far 4 83 5 - 4.9-6.6 HG LEU 87 - HA LEU 12 far 0 97 0 - 6.1-26.7 HD3 LYS 14 - HA LEU 12 far 0 90 0 - 7.2-12.1 HG LEU 85 - HA LEU 12 far 0 99 0 - 8.3-26.6 HD2 LYS 14 - HA LEU 12 far 0 92 0 - 8.4-11.0 HB2 LEU 87 - HA LEU 12 far 0 100 0 - 8.5-27.9 HD3 LYS 65 - HA LEU 12 far 0 87 0 - 8.9-12.2 HB2 LYS 68 - HA LEU 12 far 0 100 0 - 9.4-11.8 HD2 LYS 65 - HA LEU 12 far 0 81 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 1162 from cnoeabs.peaks (1.38, 4.61, 53.77 ppm; 4.78 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 12 + HA LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 69 + HA LEU 12 OK 69 98 100 70 3.3-5.3 6188/4347=46...(3) QB ALA 89 - HA LEU 12 far 0 83 0 - 6.9-25.1 QB ALA 67 - HA LEU 12 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 1163 from cnoeabs.peaks (1.46, 4.61, 53.77 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 12 + HA LEU 12 OK 100 100 100 100 2.6-4.3 3.7=100 HB3 LEU 76 - HA LEU 12 far 0 100 0 - 8.3-10.5 HG2 LYS 65 - HA LEU 12 far 0 87 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1164 from cnoeabs.peaks (0.74, 4.61, 53.77 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + HA LEU 12 OK 100 100 100 100 2.0-4.0 4.0=100 QG2 VAL 20 - HA LEU 12 far 0 90 0 - 5.8-8.0 QG1 VAL 20 - HA LEU 12 far 0 100 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 1165 from cnoeabs.peaks (0.66, 4.61, 53.77 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HA LEU 12 OK 100 100 100 100 2.0-3.4 1195=100, 1194/3.0=40...(12) Violated in 0 structures by 0.00 A. Peak 1166 from cnoeabs.peaks (7.86, 1.60, 43.73 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1167 from cnoeabs.peaks (4.61, 1.60, 43.73 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 10 - HB2 LEU 12 far 4 71 5 - 4.8-9.1 Violated in 0 structures by 0.00 A. Peak 1168 from cnoeabs.peaks (1.60, 1.60, 43.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 12 + HB2 LEU 12 OK 100 100 - 100 Peak 1169 from cnoeabs.peaks (1.38, 1.60, 43.73 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 12 + HB2 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 69 - HB2 LEU 12 far 0 98 0 - 3.9-7.1 QB ALA 89 - HB2 LEU 12 far 0 83 0 - 7.0-26.5 HG3 LYS 91 - HB2 LEU 12 far 0 71 0 - 9.6-38.2 Violated in 0 structures by 0.00 A. Peak 1170 from cnoeabs.peaks (1.46, 1.60, 43.73 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LEU 76 - HB2 LEU 12 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1171 from cnoeabs.peaks (0.74, 1.60, 43.73 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 VAL 20 - HB2 LEU 12 far 0 90 0 - 6.5-9.9 QG1 VAL 20 - HB2 LEU 12 far 0 100 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 1172 from cnoeabs.peaks (0.66, 1.60, 43.73 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HB2 LEU 12 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1173 from cnoeabs.peaks (7.86, 1.38, 43.73 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.1-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1174 from cnoeabs.peaks (4.61, 1.38, 43.73 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 10 - HB3 LEU 12 far 4 71 5 - 4.9-9.2 Violated in 0 structures by 0.00 A. Peak 1175 from cnoeabs.peaks (1.60, 1.38, 43.73 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 14 - HB3 LEU 12 far 0 90 0 - 5.8-11.1 HG LEU 73 - HB3 LEU 12 far 0 83 0 - 6.3-9.3 HD2 LYS 14 - HB3 LEU 12 far 0 92 0 - 6.7-10.1 HG LEU 87 - HB3 LEU 12 far 0 97 0 - 7.2-26.9 HG LEU 85 - HB3 LEU 12 far 0 99 0 - 8.2-26.1 HB2 LEU 87 - HB3 LEU 12 far 0 100 0 - 8.6-28.3 Violated in 0 structures by 0.00 A. Peak 1176 from cnoeabs.peaks (1.38, 1.38, 43.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 12 + HB3 LEU 12 OK 100 100 - 100 Peak 1177 from cnoeabs.peaks (1.46, 1.38, 43.73 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 76 - HB3 LEU 12 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 1178 from cnoeabs.peaks (0.74, 1.38, 43.73 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 12 + HB3 LEU 12 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 VAL 20 - HB3 LEU 12 far 0 90 0 - 7.0-10.3 QG1 VAL 20 - HB3 LEU 12 far 0 100 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 1179 from cnoeabs.peaks (0.66, 1.38, 43.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1180 from cnoeabs.peaks (7.86, 1.46, 26.47 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 12 + HG LEU 12 OK 100 100 100 100 2.3-4.2 525=97, 523/3.0=72...(8) H PHE 80 + HG LEU 79 OK 67 67 100 100 3.8-3.9 379/374=77, 385/2.1=68...(11) Violated in 0 structures by 0.00 A. Peak 1181 from cnoeabs.peaks (4.61, 1.46, 26.47 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 12 + HG LEU 12 OK 100 100 100 100 2.6-4.3 3.7=100 HA HIS 10 - HG LEU 12 poor 9 71 35 35 4.3-8.5 ~4273=17, ~4269=16, 522/525=6 HA ARG 27 - HG LEU 79 far 0 65 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1182 from cnoeabs.peaks (1.60, 1.46, 26.47 ppm; 3.30 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.3-2.9 3.0=100 HG LEU 73 - HG LEU 12 far 0 83 0 - 7.2-10.2 HG LEU 23 - HG LEU 79 far 0 62 0 - 7.2-7.6 HD3 LYS 14 - HG LEU 12 far 0 90 0 - 8.0-13.5 HB3 LEU 85 - HG LEU 79 far 0 66 0 - 8.2-19.2 HD2 LYS 14 - HG LEU 12 far 0 92 0 - 8.3-12.1 HG LEU 87 - HG LEU 12 far 0 97 0 - 9.0-27.5 HD2 LYS 65 - HG LEU 12 far 0 81 0 - 9.1-14.7 HG LEU 85 - HG LEU 79 far 0 68 0 - 9.3-17.5 HD3 LYS 65 - HG LEU 12 far 0 87 0 - 9.4-13.2 HB2 LEU 87 - HG LEU 12 far 0 100 0 - 9.6-29.0 HB2 LYS 68 - HG LEU 12 far 0 100 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1183 from cnoeabs.peaks (1.38, 1.46, 26.47 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 12 + HG LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 69 - HG LEU 12 far 0 98 0 - 4.3-7.8 QB ALA 89 - HG LEU 12 far 0 83 0 - 7.1-27.1 HG2 LYS 91 - HG LEU 79 far 0 42 0 - 7.2-31.0 HG3 LYS 91 - HG LEU 79 far 0 42 0 - 8.8-32.4 HG3 LYS 91 - HG LEU 12 far 0 71 0 - 9.1-39.2 QB ALA 67 - HG LEU 12 far 0 100 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1184 from cnoeabs.peaks (1.46, 1.46, 26.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 12 + HG LEU 12 OK 100 100 - 100 HG LEU 79 + HG LEU 79 OK 62 62 - 100 Peak 1185 from cnoeabs.peaks (0.74, 1.46, 26.47 ppm; 3.50 A): 2 out of 6 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 79 + HG LEU 79 OK 66 66 100 100 2.1-2.1 2.1=100 QD1 LEU 30 - HG LEU 79 far 0 44 0 - 6.7-7.6 QG2 VAL 20 - HG LEU 12 far 0 90 0 - 7.1-10.1 QG1 VAL 20 - HG LEU 12 far 0 100 0 - 7.6-10.3 HG2 LYS 26 - HG LEU 79 far 0 69 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 1186 from cnoeabs.peaks (0.66, 1.46, 26.47 ppm; 3.25 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 1187 from cnoeabs.peaks (7.86, 0.74, 24.91 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + QD1 LEU 12 OK 100 100 100 100 1.8-4.3 4.6=100 H LYS 65 - QD1 LEU 12 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1188 from cnoeabs.peaks (4.61, 0.74, 24.91 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.0-4.0 4.0=100 HA HIS 10 - QD1 LEU 12 poor 18 71 25 - 2.2-7.4 Violated in 0 structures by 0.00 A. Peak 1189 from cnoeabs.peaks (1.60, 0.74, 24.91 ppm; 3.32 A increased from 3.13 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.0-3.2 3.1=100 HD3 LYS 14 - QD1 LEU 12 far 0 90 0 - 5.9-10.8 HG LEU 73 - QD1 LEU 12 far 0 83 0 - 6.0-8.1 HD2 LYS 14 - QD1 LEU 12 far 0 92 0 - 6.5-9.8 HG LEU 87 - QD1 LEU 12 far 0 97 0 - 7.4-21.6 HD2 LYS 65 - QD1 LEU 12 far 0 81 0 - 7.6-10.8 HD3 LYS 65 - QD1 LEU 12 far 0 87 0 - 7.8-10.7 HG LEU 85 - QD1 LEU 12 far 0 99 0 - 8.8-23.4 HB2 LYS 68 - QD1 LEU 12 far 0 100 0 - 8.9-11.7 HB2 LEU 87 - QD1 LEU 12 far 0 100 0 - 9.0-22.9 Violated in 0 structures by 0.00 A. Peak 1190 from cnoeabs.peaks (1.38, 0.74, 24.91 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 69 - QD1 LEU 12 far 0 98 0 - 4.1-6.0 HG3 LYS 91 - QD1 LEU 12 far 0 71 0 - 7.0-31.5 QB ALA 89 - QD1 LEU 12 far 0 83 0 - 7.1-21.6 HG2 LYS 91 - QD1 LEU 12 far 0 71 0 - 8.2-32.2 QB ALA 67 - QD1 LEU 12 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1191 from cnoeabs.peaks (1.46, 0.74, 24.91 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 65 - QD1 LEU 12 far 0 87 0 - 7.1-11.6 HB3 LEU 76 - QD1 LEU 12 far 0 100 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 1192 from cnoeabs.peaks (0.74, 0.74, 24.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 12 + QD1 LEU 12 OK 100 100 - 100 Peak 1193 from cnoeabs.peaks (0.66, 0.74, 24.91 ppm; 2.60 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + QD1 LEU 12 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1194 from cnoeabs.peaks (7.86, 0.66, 22.70 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 12 + QD2 LEU 12 OK 100 100 100 100 1.8-4.5 527=97, 3.0/1195=85...(7) H LYS 65 - QD2 LEU 12 far 0 97 0 - 8.0-11.4 HD21 ASN 24 - QD2 LEU 12 far 0 93 0 - 9.6-12.5 Violated in 1 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (4.61, 0.66, 22.70 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.96: * HA LEU 12 + QD2 LEU 12 OK 96 100 100 96 2.0-3.4 1165=73, 3.0/1194=32...(11) HA HIS 10 - QD2 LEU 12 far 11 71 15 - 2.3-6.1 Violated in 2 structures by 0.01 A. Peak 1196 from cnoeabs.peaks (1.60, 0.66, 22.70 ppm; 3.53 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 73 - QD2 LEU 12 far 0 83 0 - 5.5-8.0 HD2 LYS 65 - QD2 LEU 12 far 0 81 0 - 6.2-10.6 HD3 LYS 65 - QD2 LEU 12 far 0 87 0 - 6.6-9.3 HG LEU 87 - QD2 LEU 12 far 0 97 0 - 6.8-23.9 HB2 LYS 68 - QD2 LEU 12 far 0 100 0 - 7.2-10.9 HD3 LYS 14 - QD2 LEU 12 far 0 90 0 - 7.8-12.0 HD2 LYS 14 - QD2 LEU 12 far 0 92 0 - 8.4-10.9 HB2 LEU 87 - QD2 LEU 12 far 0 100 0 - 8.5-25.0 HG LEU 85 - QD2 LEU 12 far 0 99 0 - 9.2-24.0 Violated in 0 structures by 0.00 A. Peak 1197 from cnoeabs.peaks (1.38, 0.66, 22.70 ppm; 3.37 A increased from 3.17 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 12 + QD2 LEU 12 OK 100 100 100 100 1.9-3.2 3.1=100 QB ALA 69 - QD2 LEU 12 poor 10 98 25 43 2.9-5.6 6188/4362=21...(3) QB ALA 89 - QD2 LEU 12 far 0 83 0 - 7.2-23.3 QB ALA 67 - QD2 LEU 12 far 0 100 0 - 8.0-11.0 HG2 LYS 68 - QD2 LEU 12 far 0 99 0 - 9.2-12.0 HG3 LYS 91 - QD2 LEU 12 far 0 71 0 - 9.2-33.2 Violated in 0 structures by 0.00 A. Peak 1198 from cnoeabs.peaks (1.46, 0.66, 22.70 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 65 - QD2 LEU 12 far 0 87 0 - 7.0-10.9 HB3 LEU 76 - QD2 LEU 12 far 0 100 0 - 9.2-11.8 HB3 LYS 64 - QD2 LEU 12 far 0 76 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1199 from cnoeabs.peaks (0.74, 0.66, 22.70 ppm; 2.74 A): 1 out of 4 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 20 - QD2 LEU 12 far 0 90 0 - 5.0-7.4 QG1 VAL 20 - QD2 LEU 12 far 0 100 0 - 5.6-8.1 QD1 LEU 30 - QD2 LEU 12 far 0 73 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1200 from cnoeabs.peaks (0.66, 0.66, 22.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 12 + QD2 LEU 12 OK 100 100 - 100 Peak 1201 from cnoeabs.peaks (8.44, 4.33, 60.93 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + HA THR 13 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1202 from cnoeabs.peaks (4.33, 4.33, 60.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 13 + HA THR 13 OK 100 100 - 100 Peak 1203 from cnoeabs.peaks (4.48, 4.33, 60.93 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 13 + HA THR 13 OK 100 100 100 100 2.3-2.5 3.0=100 HA LYS 17 - HA THR 13 far 0 60 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 1204 from cnoeabs.peaks (1.10, 4.33, 60.93 ppm; 3.25 A increased from 3.06 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 13 + HA THR 13 OK 100 100 100 100 2.3-3.2 3.2=100 HG3 LYS 14 - HA THR 13 far 0 100 0 - 5.3-7.3 QG1 VAL 66 - HA THR 13 far 0 93 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 1205 from cnoeabs.peaks (8.44, 4.48, 70.50 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + HB THR 13 OK 100 100 100 100 2.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 1206 from cnoeabs.peaks (4.33, 4.48, 70.50 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HA THR 13 + HB THR 13 OK 100 100 100 100 2.3-2.5 3.0=100 HA MET 11 - HB THR 13 far 0 90 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 1207 from cnoeabs.peaks (4.48, 4.48, 70.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 13 + HB THR 13 OK 100 100 - 100 Peak 1208 from cnoeabs.peaks (1.10, 4.48, 70.50 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 13 + HB THR 13 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 14 - HB THR 13 far 0 100 0 - 4.1-7.8 QG1 VAL 66 - HB THR 13 far 0 93 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1209 from cnoeabs.peaks (8.44, 1.10, 21.44 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: * H THR 13 + QG2 THR 13 OK 98 100 100 98 1.9-2.9 531=87, 3.0/1210=60...(10) H THR 13 - QG1 VAL 66 far 0 80 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 1210 from cnoeabs.peaks (4.33, 1.10, 21.44 ppm; 3.14 A): 1 out of 9 assignments used, quality = 0.98: * HA THR 13 + QG2 THR 13 OK 98 100 100 98 2.3-3.2 3.2=95, 3.0/1209=42...(5) HA LYS 44 - QG2 THR 38 poor 6 63 40 24 2.8-5.9 4784/4.0=16, 4804/4.2=9 HA ARG 45 - QG2 THR 38 far 0 46 0 - 3.8-6.5 HA MET 11 - QG1 VAL 66 far 0 67 0 - 4.5-7.6 HA MET 11 - QG2 THR 13 far 0 90 0 - 6.2-7.3 HA ARG 45 - QG1 VAL 66 far 0 60 0 - 6.4-7.0 HA THR 13 - QG1 VAL 66 far 0 80 0 - 7.9-9.8 HA ILE 35 - QG2 THR 38 far 0 40 0 - 8.7-10.4 HA LYS 44 - QG1 VAL 66 far 0 80 0 - 9.1-9.7 Violated in 4 structures by 0.00 A. Peak 1211 from cnoeabs.peaks (4.48, 1.10, 21.44 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: * HB THR 13 + QG2 THR 13 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 61 + QG1 VAL 66 OK 75 79 100 95 1.8-2.8 5378=50, 1.8/5379=49...(13) HA LYS 17 - QG2 THR 13 far 0 60 0 - 4.8-7.0 HA2 GLY 61 - QG2 THR 38 far 0 62 0 - 8.5-11.2 HB THR 13 - QG1 VAL 66 far 0 80 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1212 from cnoeabs.peaks (1.10, 1.10, 21.44 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QG2 THR 13 + QG2 THR 13 OK 100 100 - 100 QG1 VAL 66 + QG1 VAL 66 OK 70 70 - 100 QG2 THR 38 + QG2 THR 38 OK 41 41 - 100 Peak 1213 from cnoeabs.peaks (8.88, 4.10, 57.39 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 14 + HA LYS 14 OK 100 100 100 100 2.7-2.9 3.0=100 H LYS 14 - HA LYS 91 far 0 97 0 - 9.6-33.4 H SER 62 - HA LYS 91 far 0 90 0 - 9.9-41.2 Violated in 0 structures by 0.00 A. Peak 1214 from cnoeabs.peaks (4.10, 4.10, 57.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 14 + HA LYS 14 OK 100 100 - 100 HA LYS 91 + HA LYS 91 OK 97 97 - 100 Peak 1215 from cnoeabs.peaks (1.65, 4.10, 57.39 ppm; 3.00 A): 2 out of 13 assignments used, quality = 1.00: HB3 LYS 14 + HA LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 * HB2 LYS 14 + HA LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 - HA LYS 91 poor 19 93 20 - 2.3-4.9 HD3 LYS 91 - HA LYS 91 far 9 93 10 - 2.6-5.5 HB3 LEU 73 - HA LYS 91 far 0 65 0 - 5.3-31.9 HD2 LYS 91 - HA LYS 14 far 0 98 0 - 6.4-36.0 HD3 LYS 91 - HA LYS 14 far 0 97 0 - 6.5-37.4 HG LEU 73 - HA LYS 14 far 0 63 0 - 6.6-10.3 HG LEU 73 - HA LYS 91 far 0 57 0 - 7.5-31.0 HB3 LYS 14 - HA LYS 91 far 0 97 0 - 8.2-32.2 HB3 LEU 73 - HA LYS 14 far 0 71 0 - 8.2-11.7 HB2 LYS 14 - HA LYS 91 far 0 97 0 - 9.2-32.6 HG2 ARG 28 - HA LYS 91 far 0 88 0 - 9.3-37.9 Violated in 0 structures by 0.00 A. Peak 1216 from cnoeabs.peaks (1.65, 4.10, 57.39 ppm; 3.00 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LYS 14 + HA LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 14 + HA LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 - HA LYS 91 poor 19 93 20 - 2.3-4.9 HD3 LYS 91 - HA LYS 91 far 9 93 10 - 2.6-5.5 HB3 LEU 73 - HA LYS 91 far 0 65 0 - 5.3-31.9 HD2 LYS 91 - HA LYS 14 far 0 98 0 - 6.4-36.0 HD3 LYS 91 - HA LYS 14 far 0 97 0 - 6.5-37.4 HG LEU 73 - HA LYS 14 far 0 63 0 - 6.6-10.3 HG LEU 73 - HA LYS 91 far 0 57 0 - 7.5-31.0 HB3 LYS 14 - HA LYS 91 far 0 97 0 - 8.2-32.2 HB3 LEU 73 - HA LYS 14 far 0 71 0 - 8.2-11.7 HB2 LYS 14 - HA LYS 91 far 0 97 0 - 9.2-32.6 HG2 ARG 28 - HA LYS 91 far 0 88 0 - 9.3-37.9 Violated in 0 structures by 0.00 A. Peak 1217 from cnoeabs.peaks (1.20, 4.10, 57.39 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 14 + HA LYS 14 OK 100 100 100 100 2.2-3.8 4.0=100 QG2 THR 83 - HA LYS 14 far 0 97 0 - 5.6-15.5 HG2 LYS 14 - HA LYS 91 far 0 97 0 - 7.9-32.9 HG2 ARG 45 - HA LYS 91 far 0 55 0 - 9.3-45.4 HG13 ILE 35 - HA LYS 91 far 0 57 0 - 9.7-42.2 HG3 LYS 26 - HA LYS 91 far 0 96 0 - 9.8-28.7 Violated in 0 structures by 0.00 A. Peak 1218 from cnoeabs.peaks (1.10, 4.10, 57.39 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 14 + HA LYS 14 OK 100 100 100 100 2.0-3.8 4.0=100 QG2 THR 13 - HA LYS 14 lone 1 100 35 2 4.3-5.6 HG3 LYS 14 - HA LYS 91 far 0 97 0 - 6.3-34.5 QG1 VAL 66 - HA LYS 91 far 0 81 0 - 7.4-32.2 QG2 THR 13 - HA LYS 91 far 0 96 0 - 8.6-25.6 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.58, 4.10, 57.39 ppm; 3.88 A increased from 3.45 A): 2 out of 13 assignments used, quality = 1.00: HD3 LYS 14 + HA LYS 14 OK 99 100 100 99 2.0-4.1 1229/3.0=59, 4.9=49...(23) * HD2 LYS 14 + HA LYS 14 OK 99 100 100 99 2.0-4.2 4.9=49, 1.8/1274=34...(23) HG LEU 87 - HA LYS 14 far 3 68 5 - 4.4-23.5 HB2 LEU 12 - HA LYS 14 far 0 92 0 - 4.8-8.2 HG LEU 85 - HA LYS 14 far 0 81 0 - 5.5-21.8 HB2 LEU 87 - HA LYS 14 far 0 92 0 - 5.8-24.6 HD2 LYS 14 - HA LYS 91 far 0 97 0 - 7.2-35.0 HB2 LEU 87 - HA LYS 91 far 0 86 0 - 7.4-14.7 HG LEU 87 - HA LYS 91 far 0 63 0 - 7.4-15.0 HB3 LEU 85 - HA LYS 14 far 0 99 0 - 7.5-20.1 HB3 LEU 85 - HA LYS 91 far 0 95 0 - 8.3-19.9 HD3 LYS 14 - HA LYS 91 far 0 97 0 - 8.6-33.4 HG LEU 85 - HA LYS 91 far 0 75 0 - 8.9-21.4 Violated in 0 structures by 0.00 A. Peak 1220 from cnoeabs.peaks (1.58, 4.10, 57.39 ppm; 3.97 A): 2 out of 13 assignments used, quality = 1.00: * HD3 LYS 14 + HA LYS 14 OK 99 100 100 99 2.0-4.1 1229/3.0=61, 4.9=53...(23) HD2 LYS 14 + HA LYS 14 OK 99 100 100 99 2.0-4.2 4.9=53, ~1239=36...(23) HG LEU 87 - HA LYS 14 far 3 65 5 - 4.4-23.5 HB2 LEU 12 - HA LYS 14 far 0 90 0 - 4.8-8.2 HG LEU 85 - HA LYS 14 far 0 78 0 - 5.5-21.8 HB2 LEU 87 - HA LYS 14 far 0 90 0 - 5.8-24.6 HD2 LYS 14 - HA LYS 91 far 0 97 0 - 7.2-35.0 HB2 LEU 87 - HA LYS 91 far 0 85 0 - 7.4-14.7 HG LEU 87 - HA LYS 91 far 0 60 0 - 7.4-15.0 HB3 LEU 85 - HA LYS 14 far 0 99 0 - 7.5-20.1 HB3 LEU 85 - HA LYS 91 far 0 94 0 - 8.3-19.9 HD3 LYS 14 - HA LYS 91 far 0 97 0 - 8.6-33.4 HG LEU 85 - HA LYS 91 far 0 72 0 - 8.9-21.4 Violated in 0 structures by 0.00 A. Peak 1223 from cnoeabs.peaks (8.88, 1.65, 31.92 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.1-3.6 4.0=100 H LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1224 from cnoeabs.peaks (4.10, 1.65, 31.92 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 * HA LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 83 - HB2 LYS 14 far 0 73 0 - 4.9-15.2 HB THR 83 - HB3 LYS 14 far 0 73 0 - 5.3-14.9 HA LYS 91 - HB3 LYS 14 far 0 100 0 - 8.2-32.2 HA LYS 91 - HB2 LYS 14 far 0 100 0 - 9.2-32.6 Violated in 0 structures by 0.00 A. Peak 1225 from cnoeabs.peaks (1.65, 1.65, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 14 + HB3 LYS 14 OK 100 100 - 100 * HB2 LYS 14 + HB2 LYS 14 OK 100 100 - 100 Peak 1226 from cnoeabs.peaks (1.65, 1.65, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 14 + HB3 LYS 14 OK 100 100 - 100 HB2 LYS 14 + HB2 LYS 14 OK 100 100 - 100 Reference assignment not found: HB3 LYS 14 - HB2 LYS 14 Peak 1227 from cnoeabs.peaks (1.20, 1.65, 31.92 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 83 - HB3 LYS 14 far 0 97 0 - 4.3-13.8 QG2 THR 83 - HB2 LYS 14 far 0 97 0 - 4.7-14.2 HG3 LYS 26 - HB2 LYS 14 far 0 100 0 - 8.3-11.5 HG3 LYS 26 - HB3 LYS 14 far 0 100 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 1228 from cnoeabs.peaks (1.10, 1.65, 31.92 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.3-2.9 3.0=100 QG2 THR 13 - HB3 LYS 14 far 15 100 15 - 3.4-6.4 QG2 THR 13 - HB2 LYS 14 lone 1 100 25 2 3.3-5.8 3.2/4284=1 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 2.40 A): 2 out of 14 assignments used, quality = 0.66: HD3 LYS 14 + HB2 LYS 14 OK 55 100 70 79 1.9-4.2 3.6=28, 1219/3.0=10...(30) * HD2 LYS 14 + HB2 LYS 14 OK 24 100 30 79 2.1-4.1 3.6=28, 1219/3.0=10...(30) HD2 LYS 14 - HB3 LYS 14 far 15 100 15 - 2.1-4.2 HD3 LYS 14 - HB3 LYS 14 far 15 100 15 - 2.2-4.1 HG LEU 85 - HB3 LYS 14 far 0 81 0 - 4.7-18.9 HG LEU 85 - HB2 LYS 14 far 0 81 0 - 4.8-19.6 HB2 LEU 12 - HB3 LYS 14 far 0 92 0 - 5.2-9.8 HB2 LEU 12 - HB2 LYS 14 far 0 92 0 - 5.3-9.1 HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 5.3-17.9 HG LEU 87 - HB2 LYS 14 far 0 68 0 - 5.3-20.9 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-17.2 HG LEU 87 - HB3 LYS 14 far 0 68 0 - 6.9-21.5 HB2 LEU 87 - HB2 LYS 14 far 0 92 0 - 7.4-22.1 HB2 LEU 87 - HB3 LYS 14 far 0 92 0 - 8.6-22.8 Violated in 8 structures by 0.18 A. Peak 1230 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 3.51 A increased from 2.96 A): 4 out of 14 assignments used, quality = 1.00: HD3 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=89, 1219/3.0=24...(30) HD2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.1-4.1 3.6=89, 1219/3.0=24...(30) * HD3 LYS 14 + HB2 LYS 14 OK 90 100 90 100 1.9-4.2 3.6=89, 1219/3.0=24...(30) HD2 LYS 14 + HB3 LYS 14 OK 75 100 75 100 2.1-4.2 3.6=89, 1219/3.0=24...(30) HG LEU 85 - HB3 LYS 14 far 0 78 0 - 4.7-18.9 HG LEU 85 - HB2 LYS 14 far 0 78 0 - 4.8-19.6 HB2 LEU 12 - HB3 LYS 14 far 0 90 0 - 5.2-9.8 HB2 LEU 12 - HB2 LYS 14 far 0 90 0 - 5.3-9.1 HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 5.3-17.9 HG LEU 87 - HB2 LYS 14 far 0 65 0 - 5.3-20.9 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-17.2 HG LEU 87 - HB3 LYS 14 far 0 65 0 - 6.9-21.5 HB2 LEU 87 - HB2 LYS 14 far 0 90 0 - 7.4-22.1 HB2 LEU 87 - HB3 LYS 14 far 0 90 0 - 8.6-22.8 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.63 A increased from 4.35 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=84, 3.0/1229=68...(28) HE3 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=84, 3.0/1239=68...(28) HE2 LYS 14 + HB3 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=84, ~1239=48...(30) HE3 LYS 14 + HB3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=84, ~1239=48...(30) HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.4-11.9 HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.63 A increased from 4.35 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=84, 3.0/1239=68...(28) HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=84, 3.0/1229=68...(28) HE2 LYS 14 + HB3 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=84, ~1239=48...(30) HE3 LYS 14 + HB3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=84, ~1239=48...(30) HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.4-11.9 HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1233 from cnoeabs.peaks (8.88, 1.65, 31.92 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: H LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.1-3.6 4.0=100 * H LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1234 from cnoeabs.peaks (4.10, 1.65, 31.92 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 83 - HB2 LYS 14 far 0 73 0 - 4.9-15.2 HB THR 83 - HB3 LYS 14 far 0 73 0 - 5.3-14.9 HA LYS 91 - HB3 LYS 14 far 0 100 0 - 8.2-32.2 HA LYS 91 - HB2 LYS 14 far 0 100 0 - 9.2-32.6 Violated in 0 structures by 0.00 A. Peak 1235 from cnoeabs.peaks (1.65, 1.65, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 14 + HB3 LYS 14 OK 100 100 - 100 HB2 LYS 14 + HB2 LYS 14 OK 100 100 - 100 Reference assignment not found: HB2 LYS 14 - HB3 LYS 14 Peak 1236 from cnoeabs.peaks (1.65, 1.65, 31.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 14 + HB3 LYS 14 OK 100 100 - 100 HB2 LYS 14 + HB2 LYS 14 OK 100 100 - 100 Peak 1237 from cnoeabs.peaks (1.20, 1.65, 31.92 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 83 - HB3 LYS 14 far 0 97 0 - 4.3-13.8 QG2 THR 83 - HB2 LYS 14 far 0 97 0 - 4.7-14.2 HG3 LYS 26 - HB2 LYS 14 far 0 100 0 - 8.3-11.5 HG3 LYS 26 - HB3 LYS 14 far 0 100 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 1238 from cnoeabs.peaks (1.10, 1.65, 31.92 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.3-2.9 3.0=100 QG2 THR 13 - HB3 LYS 14 far 15 100 15 - 3.4-6.4 QG2 THR 13 - HB2 LYS 14 lone 1 100 25 2 3.3-5.8 3.2/4284=1 Violated in 0 structures by 0.00 A. Peak 1239 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 2.40 A): 2 out of 14 assignments used, quality = 0.66: HD3 LYS 14 + HB2 LYS 14 OK 55 100 70 79 1.9-4.2 3.6=28, 1219/3.0=10...(30) HD2 LYS 14 + HB2 LYS 14 OK 24 100 30 79 2.1-4.1 3.6=28, 1219/3.0=10...(30) ! HD2 LYS 14 - HB3 LYS 14 far 15 100 15 - 2.1-4.2 HD3 LYS 14 - HB3 LYS 14 far 15 100 15 - 2.2-4.1 HG LEU 85 - HB3 LYS 14 far 0 81 0 - 4.7-18.9 HG LEU 85 - HB2 LYS 14 far 0 81 0 - 4.8-19.6 HB2 LEU 12 - HB3 LYS 14 far 0 92 0 - 5.2-9.8 HB2 LEU 12 - HB2 LYS 14 far 0 92 0 - 5.3-9.1 HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 5.3-17.9 HG LEU 87 - HB2 LYS 14 far 0 68 0 - 5.3-20.9 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-17.2 HG LEU 87 - HB3 LYS 14 far 0 68 0 - 6.9-21.5 HB2 LEU 87 - HB2 LYS 14 far 0 92 0 - 7.4-22.1 HB2 LEU 87 - HB3 LYS 14 far 0 92 0 - 8.6-22.8 Violated in 8 structures by 0.18 A. Peak 1240 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 3.51 A increased from 2.96 A): 4 out of 14 assignments used, quality = 1.00: * HD3 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=89, 1219/3.0=24...(30) HD2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.1-4.1 3.6=89, 1219/3.0=24...(30) HD3 LYS 14 + HB2 LYS 14 OK 90 100 90 100 1.9-4.2 3.6=89, 1219/3.0=24...(30) HD2 LYS 14 + HB3 LYS 14 OK 75 100 75 100 2.1-4.2 3.6=89, 1219/3.0=24...(30) HG LEU 85 - HB3 LYS 14 far 0 78 0 - 4.7-18.9 HG LEU 85 - HB2 LYS 14 far 0 78 0 - 4.8-19.6 HB2 LEU 12 - HB3 LYS 14 far 0 90 0 - 5.2-9.8 HB2 LEU 12 - HB2 LYS 14 far 0 90 0 - 5.3-9.1 HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 5.3-17.9 HG LEU 87 - HB2 LYS 14 far 0 65 0 - 5.3-20.9 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-17.2 HG LEU 87 - HB3 LYS 14 far 0 65 0 - 6.9-21.5 HB2 LEU 87 - HB2 LYS 14 far 0 90 0 - 7.4-22.1 HB2 LEU 87 - HB3 LYS 14 far 0 90 0 - 8.6-22.8 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.63 A increased from 4.35 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=84, 3.0/1229=68...(28) HE3 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=84, 3.0/1239=68...(28) * HE2 LYS 14 + HB3 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=84, ~1239=48...(30) HE3 LYS 14 + HB3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=84, ~1239=48...(30) HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.4-11.9 HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.63 A increased from 4.35 A): 4 out of 6 assignments used, quality = 1.00: HE3 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=84, 3.0/1239=68...(28) HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=84, 3.0/1229=68...(28) HE2 LYS 14 + HB3 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=84, ~1239=48...(30) * HE3 LYS 14 + HB3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=84, ~1239=48...(30) HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.4-11.9 HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1243 from cnoeabs.peaks (8.88, 1.20, 23.95 ppm; 5.81 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=100 H SER 62 - HG3 LYS 44 far 7 65 10 - 6.1-8.7 H LYS 14 - HG3 LYS 26 far 0 100 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (4.10, 1.20, 23.95 ppm; 3.85 A increased from 3.62 A): 2 out of 8 assignments used, quality = 1.00: HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 3.2-3.9 1673=90, 1672/1.8=70...(17) * HA LYS 14 + HG2 LYS 14 OK 99 100 100 99 2.2-3.8 4.0=92, 1219/3.0=29...(13) HB2 SER 62 - HG3 LYS 44 far 0 56 0 - 4.5-7.4 HB THR 83 - HG2 LYS 14 far 0 73 0 - 6.0-15.0 HB THR 83 - HG3 LYS 26 far 0 72 0 - 7.6-17.0 HA LYS 91 - HG2 LYS 14 far 0 100 0 - 7.9-32.9 HA3 GLY 61 - HG3 LYS 44 far 0 44 0 - 8.6-10.9 HA LYS 91 - HG3 LYS 26 far 0 100 0 - 9.8-28.7 Violated in 0 structures by 0.00 A. Peak 1245 from cnoeabs.peaks (1.65, 1.20, 23.95 ppm; 3.31 A): 2 out of 10 assignments used, quality = 1.00: HB3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 - HG2 LYS 14 far 0 98 0 - 5.3-34.3 HG LEU 73 - HG2 LYS 14 far 0 63 0 - 5.9-12.7 HD3 LYS 91 - HG2 LYS 14 far 0 97 0 - 6.0-35.7 HB3 LEU 73 - HG2 LYS 14 far 0 71 0 - 7.7-14.2 HB2 LYS 14 - HG3 LYS 26 far 0 100 0 - 8.3-11.5 HG3 ARG 28 - HG3 LYS 26 far 0 89 0 - 8.7-12.1 HB3 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.0-12.9 HG LEU 73 - HG3 LYS 26 far 0 62 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1246 from cnoeabs.peaks (1.65, 1.20, 23.95 ppm; 3.31 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 - HG2 LYS 14 far 0 98 0 - 5.3-34.3 HG LEU 73 - HG2 LYS 14 far 0 63 0 - 5.9-12.7 HD3 LYS 91 - HG2 LYS 14 far 0 97 0 - 6.0-35.7 HB3 LEU 73 - HG2 LYS 14 far 0 71 0 - 7.7-14.2 HB2 LYS 14 - HG3 LYS 26 far 0 100 0 - 8.3-11.5 HG3 ARG 28 - HG3 LYS 26 far 0 89 0 - 8.7-12.1 HB3 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.0-12.9 HG LEU 73 - HG3 LYS 26 far 0 62 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1247 from cnoeabs.peaks (1.20, 1.20, 23.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 LYS 14 + HG2 LYS 14 OK 100 100 - 100 HG3 LYS 26 + HG3 LYS 26 OK 99 99 - 100 HG3 LYS 44 + HG3 LYS 44 OK 46 46 - 100 Peak 1248 from cnoeabs.peaks (1.10, 1.20, 23.95 ppm; 2.47 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 13 - HG2 LYS 14 far 0 100 0 - 3.1-7.4 QG2 THR 38 - HG3 LYS 44 far 0 55 0 - 5.5-8.5 QG2 THR 13 - HG3 LYS 26 far 0 99 0 - 5.9-7.1 HG3 LYS 14 - HG3 LYS 26 far 0 100 0 - 7.4-13.8 QG1 VAL 66 - HG3 LYS 44 far 0 56 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 1249 from cnoeabs.peaks (1.58, 1.20, 23.95 ppm; 3.22 A): 2 out of 16 assignments used, quality = 1.00: * HD2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 85 - HG2 LYS 14 far 4 81 5 - 3.8-19.1 HB3 LEU 85 - HG2 LYS 14 far 0 99 0 - 4.5-17.3 HG LEU 23 - HG3 LYS 26 far 0 64 0 - 5.1-5.8 HG LEU 85 - HG3 LYS 26 far 0 80 0 - 5.3-22.6 HG LEU 87 - HG2 LYS 14 far 0 68 0 - 6.5-21.0 HD2 LYS 65 - HG3 LYS 44 far 0 71 0 - 6.8-12.8 HB2 LEU 12 - HG2 LYS 14 far 0 92 0 - 6.8-10.9 HB3 LEU 85 - HG3 LYS 26 far 0 98 0 - 7.1-22.7 HD2 LYS 14 - HG3 LYS 26 far 0 100 0 - 7.4-14.9 HD3 LYS 65 - HG3 LYS 44 far 0 72 0 - 7.5-13.1 HD3 LYS 14 - HG3 LYS 26 far 0 100 0 - 8.1-15.3 HB2 LEU 87 - HG2 LYS 14 far 0 92 0 - 8.1-22.0 HG LEU 87 - HG3 LYS 26 far 0 67 0 - 8.7-23.7 HB2 LEU 87 - HG3 LYS 26 far 0 91 0 - 10.0-23.9 Violated in 0 structures by 0.00 A. Peak 1250 from cnoeabs.peaks (1.58, 1.20, 23.95 ppm; 3.15 A): 2 out of 16 assignments used, quality = 1.00: * HD3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 85 - HG2 LYS 14 far 0 78 0 - 3.8-19.1 HB3 LEU 85 - HG2 LYS 14 far 0 99 0 - 4.5-17.3 HG LEU 23 - HG3 LYS 26 far 0 62 0 - 5.1-5.8 HG LEU 85 - HG3 LYS 26 far 0 77 0 - 5.3-22.6 HG LEU 87 - HG2 LYS 14 far 0 65 0 - 6.5-21.0 HD2 LYS 65 - HG3 LYS 44 far 0 71 0 - 6.8-12.8 HB2 LEU 12 - HG2 LYS 14 far 0 90 0 - 6.8-10.9 HB3 LEU 85 - HG3 LYS 26 far 0 98 0 - 7.1-22.7 HD2 LYS 14 - HG3 LYS 26 far 0 100 0 - 7.4-14.9 HD3 LYS 65 - HG3 LYS 44 far 0 72 0 - 7.5-13.1 HD3 LYS 14 - HG3 LYS 26 far 0 100 0 - 8.1-15.3 HB2 LEU 87 - HG2 LYS 14 far 0 90 0 - 8.1-22.0 HG LEU 87 - HG3 LYS 26 far 0 64 0 - 8.7-23.7 HB2 LEU 87 - HG3 LYS 26 far 0 89 0 - 10.0-23.9 Violated in 0 structures by 0.00 A. Peak 1251 from cnoeabs.peaks (2.91, 1.20, 23.95 ppm; 4.00 A): 2 out of 9 assignments used, quality = 1.00: * HE2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.0-4.1 3.9=100 HE3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=100 HB2 ASN 63 - HG3 LYS 44 lone 7 72 55 19 3.2-6.6 5408/4638=10, 5408/4645=9 HB3 PHE 80 - HG3 LYS 26 far 0 100 0 - 5.2-7.2 HE2 LYS 14 - HG3 LYS 26 far 0 100 0 - 6.1-15.1 HB2 ASN 24 - HG3 LYS 26 far 0 97 0 - 6.6-8.3 HE3 LYS 14 - HG3 LYS 26 far 0 100 0 - 6.7-15.8 HE3 LYS 65 - HG3 LYS 44 far 0 38 0 - 8.3-12.3 HB3 PHE 80 - HG2 LYS 14 far 0 100 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 1252 from cnoeabs.peaks (2.91, 1.20, 23.95 ppm; 4.00 A): 2 out of 10 assignments used, quality = 1.00: * HE3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=100 HE2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.0-4.1 3.9=100 HB2 ASN 63 - HG3 LYS 44 lone 7 72 55 19 3.2-6.6 5408/4638=10, 5408/4645=9 HB3 PHE 80 - HG3 LYS 26 far 0 100 0 - 5.2-7.2 HE2 LYS 14 - HG3 LYS 26 far 0 100 0 - 6.1-15.1 HB2 ASN 24 - HG3 LYS 26 far 0 95 0 - 6.6-8.3 HE3 LYS 14 - HG3 LYS 26 far 0 100 0 - 6.7-15.8 HE2 LYS 65 - HG3 LYS 44 far 0 36 0 - 8.3-13.4 HE3 LYS 65 - HG3 LYS 44 far 0 44 0 - 8.3-12.3 HB3 PHE 80 - HG2 LYS 14 far 0 100 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 1254 from cnoeabs.peaks (4.10, 1.10, 23.95 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.0-3.8 4.0=100 HB THR 83 - HG3 LYS 14 far 0 73 0 - 5.3-16.6 HA LYS 91 - HG3 LYS 14 far 0 100 0 - 6.3-34.5 Violated in 0 structures by 0.00 A. Peak 1255 from cnoeabs.peaks (1.65, 1.10, 23.95 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.3-2.9 3.0=100 HD2 LYS 91 - HG3 LYS 14 far 0 98 0 - 4.2-35.9 HD3 LYS 91 - HG3 LYS 14 far 0 97 0 - 5.0-37.2 HG LEU 73 - HG3 LYS 14 far 0 63 0 - 7.2-12.4 HB3 LEU 73 - HG3 LYS 14 far 0 71 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 1256 from cnoeabs.peaks (1.65, 1.10, 23.95 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 * HB3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.3-2.9 3.0=100 HD2 LYS 91 - HG3 LYS 14 far 0 98 0 - 4.2-35.9 HD3 LYS 91 - HG3 LYS 14 far 0 97 0 - 5.0-37.2 HG LEU 73 - HG3 LYS 14 far 0 63 0 - 7.2-12.4 HB3 LEU 73 - HG3 LYS 14 far 0 71 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 1257 from cnoeabs.peaks (1.20, 1.10, 23.95 ppm; 2.53 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 83 - HG3 LYS 14 far 0 97 0 - 4.3-14.7 HG3 LYS 26 - HG3 LYS 14 far 0 100 0 - 7.4-13.8 Violated in 0 structures by 0.00 A. Peak 1258 from cnoeabs.peaks (1.10, 1.10, 23.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 14 + HG3 LYS 14 OK 100 100 - 100 Peak 1259 from cnoeabs.peaks (1.58, 1.10, 23.95 ppm; 3.37 A): 2 out of 7 assignments used, quality = 1.00: * HD2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 85 - HG3 LYS 14 far 0 81 0 - 5.2-20.7 HB3 LEU 85 - HG3 LYS 14 far 0 99 0 - 6.2-18.9 HB2 LEU 12 - HG3 LYS 14 far 0 92 0 - 6.3-11.1 HG LEU 87 - HG3 LYS 14 far 0 68 0 - 6.8-22.1 HB2 LEU 87 - HG3 LYS 14 far 0 92 0 - 7.7-23.1 Violated in 0 structures by 0.00 A. Peak 1260 from cnoeabs.peaks (1.58, 1.10, 23.95 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: HD2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.6-3.0 3.0=100 HG LEU 85 - HG3 LYS 14 far 0 78 0 - 5.2-20.7 HB3 LEU 85 - HG3 LYS 14 far 0 99 0 - 6.2-18.9 HB2 LEU 12 - HG3 LYS 14 far 0 90 0 - 6.3-11.1 HG LEU 87 - HG3 LYS 14 far 0 65 0 - 6.8-22.1 HB2 LEU 87 - HG3 LYS 14 far 0 90 0 - 7.7-23.1 Violated in 0 structures by 0.00 A. Peak 1261 from cnoeabs.peaks (2.91, 1.10, 23.95 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=100 HE3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.1-4.1 3.9=100 HB3 PHE 80 - HG3 LYS 14 far 0 100 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 1262 from cnoeabs.peaks (2.91, 1.10, 23.95 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.1-4.1 3.9=100 HE2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=100 HB3 PHE 80 - HG3 LYS 14 far 0 100 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 1264 from cnoeabs.peaks (4.10, 1.58, 28.78 ppm; 4.14 A): 2 out of 10 assignments used, quality = 1.00: HA LYS 14 + HD3 LYS 14 OK 99 100 100 99 2.0-4.1 3.0/1239=63, 4.9=60...(23) * HA LYS 14 + HD2 LYS 14 OK 99 100 100 99 2.0-4.2 4.9=60, 1219/1.8=41...(23) HB THR 83 - HD2 LYS 14 far 0 73 0 - 4.8-17.2 HB THR 83 - HD3 LYS 14 far 0 73 0 - 5.2-15.5 HB2 SER 62 - HD3 LYS 65 far 0 86 0 - 6.1-10.5 HB2 SER 62 - HD2 LYS 65 far 0 85 0 - 6.6-10.1 HA LYS 91 - HD2 LYS 14 far 0 100 0 - 7.2-35.0 HA LYS 91 - HD3 LYS 14 far 0 100 0 - 8.6-33.4 HA3 GLY 61 - HD3 LYS 65 far 0 70 0 - 9.4-12.4 HA3 GLY 61 - HD2 LYS 65 far 0 69 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1265 from cnoeabs.peaks (1.65, 1.58, 28.78 ppm; 3.64 A): 4 out of 12 assignments used, quality = 1.00: HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.2 3.6=99, ~1239=46...(30) HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1.8/1229=69...(30) * HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.1 3.6=99, 1239/1.8=69...(28) HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 1.9-4.2 3.6=99, 1229/1.8=29...(28) HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 4.8-37.6 HD2 LYS 91 - HD2 LYS 14 far 0 98 0 - 4.8-36.2 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 5.9-35.9 HD2 LYS 91 - HD3 LYS 14 far 0 98 0 - 5.9-34.5 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 7.8-12.6 HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.1-13.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.9-14.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 1266 from cnoeabs.peaks (1.65, 1.58, 28.78 ppm; 3.64 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.2 3.6=99, ~1239=46...(30) HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1.8/1229=69...(30) HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.1 3.6=99, 1239/1.8=69...(28) HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 1.9-4.2 3.6=99, 1229/1.8=29...(28) HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 4.8-37.6 HD2 LYS 91 - HD2 LYS 14 far 0 98 0 - 4.8-36.2 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 5.9-35.9 HD2 LYS 91 - HD3 LYS 14 far 0 98 0 - 5.9-34.5 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 7.8-12.6 HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.1-13.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.9-14.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 1267 from cnoeabs.peaks (1.20, 1.58, 28.78 ppm; 3.02 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 THR 83 - HD2 LYS 14 far 10 97 10 - 3.0-14.9 QG2 THR 83 - HD3 LYS 14 far 10 97 10 - 3.2-13.5 HD3 LYS 68 - HD3 LYS 65 far 0 70 0 - 4.7-7.6 HD3 LYS 68 - HD2 LYS 65 far 0 69 0 - 5.4-7.0 HD2 LYS 68 - HD3 LYS 65 far 0 73 0 - 6.4-9.3 HG3 LYS 44 - HD2 LYS 65 far 0 71 0 - 6.8-12.8 HD2 LYS 68 - HD2 LYS 65 far 0 71 0 - 7.0-8.6 HG3 LYS 26 - HD2 LYS 14 far 0 100 0 - 7.4-14.9 HG3 LYS 44 - HD3 LYS 65 far 0 73 0 - 7.5-13.1 QD1 LEU 34 - HD2 LYS 65 far 0 90 0 - 8.1-10.5 HG3 LYS 26 - HD3 LYS 14 far 0 100 0 - 8.1-15.3 QD1 LEU 34 - HD3 LYS 65 far 0 91 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1268 from cnoeabs.peaks (1.10, 1.58, 28.78 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.6-3.0 3.0=100 QG2 THR 13 - HD3 LYS 14 far 5 100 5 - 3.7-8.3 QG2 THR 13 - HD2 LYS 14 far 0 100 0 - 4.6-8.2 QG1 VAL 66 - HD3 LYS 65 far 0 86 0 - 6.1-8.6 QG1 VAL 66 - HD2 LYS 65 far 0 85 0 - 6.7-8.4 QG2 THR 13 - HD2 LYS 65 far 0 99 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1269 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 14 + HD2 LYS 14 OK 100 100 - 100 HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 98 98 - 100 Peak 1270 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD2 LYS 14 + HD2 LYS 14 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 99 99 - 100 Reference assignment not found: HD3 LYS 14 - HD2 LYS 14 Peak 1271 from cnoeabs.peaks (2.91, 1.58, 28.78 ppm; 3.02 A increased from 2.69 A): 6 out of 10 assignments used, quality = 1.00: * HE2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 65 + HD3 LYS 65 OK 62 62 100 100 2.3-3.0 3.0=100 HE3 LYS 65 + HD2 LYS 65 OK 61 61 100 100 2.2-3.0 3.0=100 HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.3-8.1 HB2 ASN 63 - HD2 LYS 65 far 5 99 5 - 2.2-8.0 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 7.5-13.2 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (2.91, 1.58, 28.78 ppm; 2.86 A increased from 2.69 A): 8 out of 12 assignments used, quality = 1.00: HE2 LYS 14 + HD3 LYS 14 OK 98 100 100 98 2.2-3.0 3.0=88, 1287/3.0=16...(20) HE3 LYS 14 + HD3 LYS 14 OK 98 100 100 98 2.5-3.0 3.0=88, 1297/3.0=16...(20) HE2 LYS 14 + HD2 LYS 14 OK 97 100 100 98 2.5-3.0 3.0=88, 1287/3.0=16...(20) * HE3 LYS 14 + HD2 LYS 14 OK 97 100 100 97 2.2-3.0 3.0=88, 1297/3.0=16...(20) HE3 LYS 65 + HD3 LYS 65 OK 70 70 100 99 2.3-3.0 3.0=91, 2991/2.8=14...(36) HE3 LYS 65 + HD2 LYS 65 OK 68 69 100 99 2.2-3.0 3.0=91, 2991/2.8=14...(36) HE2 LYS 65 + HD3 LYS 65 OK 59 60 100 99 2.2-3.0 3.0=91, 1.8/2984=13...(36) HE2 LYS 65 + HD2 LYS 65 OK 58 58 100 99 2.3-3.0 3.0=91, 1.8/2983=13...(36) HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.3-8.1 HB2 ASN 63 - HD2 LYS 65 far 5 99 5 - 2.2-8.0 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 7.5-13.2 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 1274 from cnoeabs.peaks (4.10, 1.58, 28.78 ppm; 4.14 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 14 + HD3 LYS 14 OK 99 100 100 99 2.0-4.1 3.0/1239=63, 4.9=60...(23) HA LYS 14 + HD2 LYS 14 OK 99 100 100 99 2.0-4.2 4.9=60, 1219/1.8=41...(23) HB THR 83 - HD2 LYS 14 far 0 73 0 - 4.8-17.2 HB THR 83 - HD3 LYS 14 far 0 73 0 - 5.2-15.5 HB2 SER 62 - HD3 LYS 65 far 0 87 0 - 6.1-10.5 HB2 SER 62 - HD2 LYS 65 far 0 86 0 - 6.6-10.1 HA LYS 91 - HD2 LYS 14 far 0 100 0 - 7.2-35.0 HA LYS 91 - HD3 LYS 14 far 0 100 0 - 8.6-33.4 HA3 GLY 61 - HD3 LYS 65 far 0 71 0 - 9.4-12.4 HA3 GLY 61 - HD2 LYS 65 far 0 70 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1275 from cnoeabs.peaks (1.65, 1.58, 28.78 ppm; 3.64 A): 4 out of 12 assignments used, quality = 1.00: HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1.8/1229=69...(30) HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.2 3.6=99, ~1239=46...(30) HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.1 3.6=99, 1239/1.8=69...(28) * HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 1.9-4.2 3.6=99, 1229/1.8=29...(28) HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 4.8-37.6 HD2 LYS 91 - HD2 LYS 14 far 0 98 0 - 4.8-36.2 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 5.9-35.9 HD2 LYS 91 - HD3 LYS 14 far 0 98 0 - 5.9-34.5 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 7.8-12.6 HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.1-13.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.9-14.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 1276 from cnoeabs.peaks (1.65, 1.58, 28.78 ppm; 3.64 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1.8/1229=69...(30) HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.2 3.6=99, ~1239=46...(30) HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.1-4.1 3.6=99, 1239/1.8=69...(28) HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 1.9-4.2 3.6=99, 1229/1.8=29...(28) HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 4.8-37.6 HD2 LYS 91 - HD2 LYS 14 far 0 98 0 - 4.8-36.2 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 5.9-35.9 HD2 LYS 91 - HD3 LYS 14 far 0 98 0 - 5.9-34.5 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 7.8-12.6 HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.1-13.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.9-14.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 1277 from cnoeabs.peaks (1.20, 1.58, 28.78 ppm; 3.02 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 83 - HD3 LYS 14 far 10 97 10 - 3.2-13.5 QG2 THR 83 - HD2 LYS 14 far 10 97 10 - 3.0-14.9 HD3 LYS 68 - HD3 LYS 65 far 0 71 0 - 4.7-7.6 HD3 LYS 68 - HD2 LYS 65 far 0 70 0 - 5.4-7.0 HD2 LYS 68 - HD3 LYS 65 far 0 73 0 - 6.4-9.3 HG3 LYS 44 - HD2 LYS 65 far 0 72 0 - 6.8-12.8 HD2 LYS 68 - HD2 LYS 65 far 0 72 0 - 7.0-8.6 HG3 LYS 26 - HD2 LYS 14 far 0 100 0 - 7.4-14.9 HG3 LYS 44 - HD3 LYS 65 far 0 73 0 - 7.5-13.1 QD1 LEU 34 - HD2 LYS 65 far 0 91 0 - 8.1-10.5 HG3 LYS 26 - HD3 LYS 14 far 0 100 0 - 8.1-15.3 QD1 LEU 34 - HD3 LYS 65 far 0 92 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1278 from cnoeabs.peaks (1.10, 1.58, 28.78 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.6-3.0 3.0=100 QG2 THR 13 - HD3 LYS 14 far 5 100 5 - 3.7-8.3 QG2 THR 13 - HD2 LYS 14 far 0 100 0 - 4.6-8.2 QG1 VAL 66 - HD3 LYS 65 far 0 87 0 - 6.1-8.6 QG1 VAL 66 - HD2 LYS 65 far 0 86 0 - 6.7-8.4 QG2 THR 13 - HD2 LYS 65 far 0 99 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1279 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD2 LYS 14 + HD2 LYS 14 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 99 99 - 100 Reference assignment not found: HD2 LYS 14 - HD3 LYS 14 Peak 1280 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD2 LYS 14 + HD2 LYS 14 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 99 99 - 100 Peak 1281 from cnoeabs.peaks (2.91, 1.58, 28.78 ppm; 3.02 A increased from 2.69 A): 6 out of 10 assignments used, quality = 1.00: * HE2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 65 + HD3 LYS 65 OK 63 63 100 100 2.3-3.0 3.0=100 HE3 LYS 65 + HD2 LYS 65 OK 62 62 100 100 2.2-3.0 3.0=100 HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.3-8.1 HB2 ASN 63 - HD2 LYS 65 far 5 100 5 - 2.2-8.0 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 7.5-13.2 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 1282 from cnoeabs.peaks (2.91, 1.58, 28.78 ppm; 2.86 A increased from 2.69 A): 8 out of 12 assignments used, quality = 1.00: HE2 LYS 14 + HD3 LYS 14 OK 98 100 100 98 2.2-3.0 3.0=88, 1287/3.0=16...(20) * HE3 LYS 14 + HD3 LYS 14 OK 98 100 100 98 2.5-3.0 3.0=88, 1297/3.0=16...(20) HE2 LYS 14 + HD2 LYS 14 OK 97 100 100 98 2.5-3.0 3.0=88, 1287/3.0=16...(20) HE3 LYS 14 + HD2 LYS 14 OK 97 100 100 97 2.2-3.0 3.0=88, 1297/3.0=16...(20) HE3 LYS 65 + HD3 LYS 65 OK 70 71 100 99 2.3-3.0 3.0=91, 2991/2.8=14...(36) HE3 LYS 65 + HD2 LYS 65 OK 69 70 100 99 2.2-3.0 3.0=91, 2991/2.8=14...(36) HE2 LYS 65 + HD3 LYS 65 OK 59 60 100 99 2.2-3.0 3.0=91, 1.8/2984=13...(36) HE2 LYS 65 + HD2 LYS 65 OK 58 59 100 99 2.3-3.0 3.0=91, 1.8/2983=13...(36) HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.3-8.1 HB2 ASN 63 - HD2 LYS 65 far 5 99 5 - 2.2-8.0 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 7.5-13.2 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 1284 from cnoeabs.peaks (4.10, 2.91, 41.78 ppm; 5.17 A): 2 out of 10 assignments used, quality = 1.00: * HA LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.3-5.5 6.6=49, 1219/3.0=44...(23) HA LYS 14 + HE3 LYS 14 OK 95 100 95 100 2.0-5.8 6.6=49, 1219/3.0=44...(23) HB THR 83 - HE3 LYS 14 far 0 73 0 - 6.0-15.5 HA LYS 91 - HE2 LYS 14 far 0 100 0 - 6.1-34.0 HB THR 83 - HE2 LYS 14 far 0 73 0 - 6.2-16.1 HA LYS 91 - HE3 LYS 14 far 0 100 0 - 7.3-33.7 HB2 SER 62 - HE3 LYS 65 far 0 48 0 - 7.8-11.0 HA LYS 26 - HE2 LYS 14 far 0 100 0 - 8.8-18.3 HA LYS 26 - HE3 LYS 14 far 0 100 0 - 9.0-19.2 HA3 GLY 61 - HE3 LYS 65 far 0 37 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 4.58 A increased from 3.86 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=81, 1239/3.0=68...(28) HB2 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=81, 1239/3.0=68...(28) HB3 LYS 14 + HE2 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=81, ~1239=47...(30) HB3 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=81, ~1239=47...(30) HD2 LYS 91 - HE2 LYS 14 far 5 98 5 - 3.0-35.2 HD2 LYS 91 - HE3 LYS 14 far 5 98 5 - 4.3-35.1 HD3 LYS 91 - HE2 LYS 14 far 5 97 5 - 3.2-36.6 HD3 LYS 91 - HE3 LYS 14 far 5 97 5 - 3.8-36.5 HG LEU 73 - HE2 LYS 14 far 0 63 0 - 9.2-14.4 HG LEU 73 - HE3 LYS 14 far 0 62 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 4.58 A increased from 3.86 A): 4 out of 10 assignments used, quality = 1.00: HB2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=81, 1239/3.0=68...(28) HB2 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=81, 1239/3.0=68...(28) * HB3 LYS 14 + HE2 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=81, ~1239=47...(30) HB3 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=81, ~1239=47...(30) HD2 LYS 91 - HE2 LYS 14 far 5 98 5 - 3.0-35.2 HD2 LYS 91 - HE3 LYS 14 far 5 98 5 - 4.3-35.1 HD3 LYS 91 - HE2 LYS 14 far 5 97 5 - 3.2-36.6 HD3 LYS 91 - HE3 LYS 14 far 5 97 5 - 3.8-36.5 HG LEU 73 - HE2 LYS 14 far 0 63 0 - 9.2-14.4 HG LEU 73 - HE3 LYS 14 far 0 62 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (1.20, 2.91, 41.78 ppm; 3.80 A increased from 3.58 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.0-4.1 3.9=89, 1.8/1288=37...(39) HG2 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=89, 1.8/1288=37...(35) QG2 THR 83 - HE2 LYS 14 far 5 97 5 - 3.3-13.5 QG2 THR 83 - HE3 LYS 14 far 5 96 5 - 3.1-13.4 HD3 LYS 68 - HE3 LYS 65 far 2 37 5 - 4.4-8.7 HD2 LYS 68 - HE3 LYS 65 far 0 39 0 - 5.8-10.3 HG3 LYS 26 - HE2 LYS 14 far 0 100 0 - 6.1-15.1 HG3 LYS 26 - HE3 LYS 14 far 0 100 0 - 6.7-15.8 QD1 LEU 34 - HE3 LYS 65 far 0 52 0 - 7.7-11.7 HG3 LYS 44 - HE3 LYS 65 far 0 39 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 1288 from cnoeabs.peaks (1.10, 2.91, 41.78 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=92, 1.8/1287=38...(39) HG3 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.1-4.1 3.9=92, 1.8/1287=38...(35) QG2 THR 13 - HE2 LYS 14 far 5 100 5 - 4.4-8.8 QG2 THR 13 - HE3 LYS 14 far 0 100 0 - 5.7-9.2 QG1 VAL 66 - HE3 LYS 65 far 0 48 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.94 A increased from 2.77 A): 6 out of 17 assignments used, quality = 1.00: HD3 LYS 14 + HE2 LYS 14 OK 99 100 100 99 2.2-3.0 3.0=96, 3.0/1287=17...(18) * HD2 LYS 14 + HE2 LYS 14 OK 99 100 100 99 2.5-3.0 3.0=96, 3.0/1287=17...(18) HD3 LYS 14 + HE3 LYS 14 OK 99 100 100 99 2.5-3.0 3.0=96, 3.0/1287=17...(18) HD2 LYS 14 + HE3 LYS 14 OK 99 100 100 99 2.2-3.0 3.0=96, 3.0/1287=17...(18) HD3 LYS 65 + HE3 LYS 65 OK 62 62 100 100 2.3-3.0 3.0=99, 2975/1.8=13...(35) HD2 LYS 65 + HE3 LYS 65 OK 61 61 100 100 2.2-3.0 3.0=99, 2975/1.8=13...(35) HB3 LEU 85 - HE2 LYS 14 far 0 99 0 - 4.1-18.8 HG LEU 85 - HE2 LYS 14 far 0 81 0 - 4.3-20.3 HB2 LYS 68 - HE3 LYS 65 far 0 47 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 99 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 80 0 - 5.9-19.7 HG LEU 87 - HE3 LYS 14 far 0 68 0 - 5.9-20.7 HG LEU 87 - HE2 LYS 14 far 0 68 0 - 6.5-21.4 HB2 LEU 87 - HE3 LYS 14 far 0 91 0 - 6.9-21.8 HB2 LEU 87 - HE2 LYS 14 far 0 92 0 - 7.3-22.5 HB2 LEU 12 - HE3 LYS 14 far 0 91 0 - 7.4-12.1 HB2 LEU 12 - HE2 LYS 14 far 0 92 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 1290 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.96 A increased from 2.79 A): 6 out of 17 assignments used, quality = 1.00: * HD3 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=98, 3.0/1287=17...(18) HD2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.5-3.0 3.0=98, 3.0/1287=17...(18) HD3 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.5-3.0 3.0=98, 3.0/1287=17...(18) HD2 LYS 14 + HE3 LYS 14 OK 99 100 100 100 2.2-3.0 3.0=98, 3.0/1287=17...(18) HD3 LYS 65 + HE3 LYS 65 OK 63 63 100 100 2.3-3.0 3.0=100 HD2 LYS 65 + HE3 LYS 65 OK 62 62 100 100 2.2-3.0 3.0=100 HB3 LEU 85 - HE2 LYS 14 far 0 99 0 - 4.1-18.8 HG LEU 85 - HE2 LYS 14 far 0 78 0 - 4.3-20.3 HB2 LYS 68 - HE3 LYS 65 far 0 45 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 98 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 78 0 - 5.9-19.7 HG LEU 87 - HE3 LYS 14 far 0 65 0 - 5.9-20.7 HG LEU 87 - HE2 LYS 14 far 0 65 0 - 6.5-21.4 HB2 LEU 87 - HE3 LYS 14 far 0 90 0 - 6.9-21.8 HB2 LEU 87 - HE2 LYS 14 far 0 90 0 - 7.3-22.5 HB2 LEU 12 - HE3 LYS 14 far 0 90 0 - 7.4-12.1 HB2 LEU 12 - HE2 LYS 14 far 0 90 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 1291 from cnoeabs.peaks (2.91, 2.91, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 14 + HE2 LYS 14 OK 100 100 - 100 HE3 LYS 14 + HE3 LYS 14 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 32 32 - 100 Peak 1292 from cnoeabs.peaks (2.91, 2.91, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 14 + HE3 LYS 14 OK 100 100 - 100 HE2 LYS 14 + HE2 LYS 14 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 37 37 - 100 Reference assignment not found: HE3 LYS 14 - HE2 LYS 14 Peak 1294 from cnoeabs.peaks (4.10, 2.91, 41.78 ppm; 5.17 A): 2 out of 11 assignments used, quality = 1.00: HA LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.3-5.5 6.6=49, 1219/3.0=44...(23) * HA LYS 14 + HE3 LYS 14 OK 95 100 95 100 2.0-5.8 6.6=49, 1219/3.0=44...(23) HB THR 83 - HE3 LYS 14 far 0 73 0 - 6.0-15.5 HA LYS 91 - HE2 LYS 14 far 0 100 0 - 6.1-34.0 HB THR 83 - HE2 LYS 14 far 0 73 0 - 6.2-16.1 HA LYS 91 - HE3 LYS 14 far 0 100 0 - 7.3-33.7 HB2 SER 62 - HE3 LYS 65 far 0 55 0 - 7.8-11.0 HB2 SER 62 - HE2 LYS 65 far 0 46 0 - 8.6-11.5 HA LYS 26 - HE2 LYS 14 far 0 100 0 - 8.8-18.3 HA LYS 26 - HE3 LYS 14 far 0 100 0 - 9.0-19.2 HA3 GLY 61 - HE3 LYS 65 far 0 43 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 4.58 A increased from 3.86 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=81, 1239/3.0=68...(28) HB2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=81, 1239/3.0=68...(28) HB3 LYS 14 + HE2 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=81, ~1239=47...(30) HB3 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=81, ~1239=47...(30) HD2 LYS 91 - HE3 LYS 14 far 5 98 5 - 4.3-35.1 HD2 LYS 91 - HE2 LYS 14 far 5 98 5 - 3.0-35.2 HD3 LYS 91 - HE3 LYS 14 far 5 97 5 - 3.8-36.5 HD3 LYS 91 - HE2 LYS 14 far 5 97 5 - 3.2-36.6 HG LEU 73 - HE2 LYS 14 far 0 62 0 - 9.2-14.4 HG LEU 73 - HE3 LYS 14 far 0 63 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 4.58 A increased from 3.86 A): 4 out of 10 assignments used, quality = 1.00: HB2 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.6-4.9 4.9=81, 1239/3.0=68...(28) HB2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.3-5.2 4.9=81, 1239/3.0=68...(28) HB3 LYS 14 + HE2 LYS 14 OK 90 100 90 100 3.4-5.5 4.9=81, ~1239=47...(30) * HB3 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.4-5.5 4.9=81, ~1239=47...(30) HD2 LYS 91 - HE3 LYS 14 far 5 98 5 - 4.3-35.1 HD2 LYS 91 - HE2 LYS 14 far 5 98 5 - 3.0-35.2 HD3 LYS 91 - HE3 LYS 14 far 5 97 5 - 3.8-36.5 HD3 LYS 91 - HE2 LYS 14 far 5 97 5 - 3.2-36.6 HG LEU 73 - HE2 LYS 14 far 0 62 0 - 9.2-14.4 HG LEU 73 - HE3 LYS 14 far 0 63 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (1.20, 2.91, 41.78 ppm; 3.80 A increased from 3.58 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=89, 1.8/1298=37...(35) HG2 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.0-4.1 3.9=89, 1.8/1298=37...(39) HD3 LYS 68 - HE2 LYS 65 poor 11 35 30 - 3.7-8.3 QG2 THR 83 - HE3 LYS 14 far 5 97 5 - 3.1-13.4 QG2 THR 83 - HE2 LYS 14 far 5 96 5 - 3.3-13.5 HD3 LYS 68 - HE3 LYS 65 far 2 43 5 - 4.4-8.7 HD2 LYS 68 - HE2 LYS 65 far 0 37 0 - 5.1-9.9 HD2 LYS 68 - HE3 LYS 65 far 0 45 0 - 5.8-10.3 HG3 LYS 26 - HE2 LYS 14 far 0 100 0 - 6.1-15.1 HG3 LYS 26 - HE3 LYS 14 far 0 100 0 - 6.7-15.8 QD1 LEU 34 - HE2 LYS 65 far 0 50 0 - 7.7-11.4 QD1 LEU 34 - HE3 LYS 65 far 0 60 0 - 7.7-11.7 HG3 LYS 44 - HE2 LYS 65 far 0 37 0 - 8.3-13.4 HG3 LYS 44 - HE3 LYS 65 far 0 45 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 1298 from cnoeabs.peaks (1.10, 2.91, 41.78 ppm; 3.84 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.1-4.1 3.9=92, 1.8/1297=38...(35) HG3 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=92, 1.8/1297=38...(39) QG2 THR 13 - HE2 LYS 14 far 5 100 5 - 4.4-8.8 QG2 THR 13 - HE3 LYS 14 far 0 100 0 - 5.7-9.2 QG1 VAL 66 - HE3 LYS 65 far 0 55 0 - 6.9-9.3 QG1 VAL 66 - HE2 LYS 65 far 0 46 0 - 7.6-9.3 QG2 THR 13 - HE2 LYS 65 far 0 59 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.94 A increased from 2.77 A): 8 out of 20 assignments used, quality = 1.00: HD3 LYS 14 + HE3 LYS 14 OK 99 100 100 99 2.5-3.0 3.0=96, 3.0/1297=17...(18) HD3 LYS 14 + HE2 LYS 14 OK 99 100 100 99 2.2-3.0 3.0=96, 3.0/1297=17...(18) * HD2 LYS 14 + HE3 LYS 14 OK 99 100 100 99 2.2-3.0 3.0=96, 3.0/1297=17...(18) HD2 LYS 14 + HE2 LYS 14 OK 99 100 100 99 2.5-3.0 3.0=96, 3.0/1297=17...(18) HD3 LYS 65 + HE3 LYS 65 OK 70 70 100 100 2.3-3.0 3.0=99, 2975/1.8=13...(35) HD2 LYS 65 + HE3 LYS 65 OK 69 69 100 100 2.2-3.0 3.0=99, 2975/1.8=13...(35) HD3 LYS 65 + HE2 LYS 65 OK 60 60 100 100 2.2-3.0 3.0=99, 2975/1.8=13...(35) HD2 LYS 65 + HE2 LYS 65 OK 58 58 100 100 2.3-3.0 3.0=99, 2965/1.8=13...(35) HB3 LEU 85 - HE2 LYS 14 far 0 99 0 - 4.1-18.8 HG LEU 85 - HE2 LYS 14 far 0 80 0 - 4.3-20.3 HB2 LYS 68 - HE2 LYS 65 far 0 45 0 - 4.5-8.2 HB2 LYS 68 - HE3 LYS 65 far 0 53 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 99 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 81 0 - 5.9-19.7 HG LEU 87 - HE3 LYS 14 far 0 68 0 - 5.9-20.7 HG LEU 87 - HE2 LYS 14 far 0 68 0 - 6.5-21.4 HB2 LEU 87 - HE3 LYS 14 far 0 92 0 - 6.9-21.8 HB2 LEU 87 - HE2 LYS 14 far 0 91 0 - 7.3-22.5 HB2 LEU 12 - HE3 LYS 14 far 0 92 0 - 7.4-12.1 HB2 LEU 12 - HE2 LYS 14 far 0 91 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 1300 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.79 A): 8 out of 20 assignments used, quality = 1.00: HD3 LYS 14 + HE2 LYS 14 OK 95 100 100 95 2.2-3.0 3.0=82, 3.0/1297=15...(18) * HD3 LYS 14 + HE3 LYS 14 OK 95 100 100 95 2.5-3.0 3.0=82, 3.0/1297=15...(18) HD2 LYS 14 + HE2 LYS 14 OK 95 100 100 95 2.5-3.0 3.0=82, 3.0/1297=15...(18) HD2 LYS 14 + HE3 LYS 14 OK 95 100 100 95 2.2-3.0 3.0=82, 3.0/1297=15...(18) HD3 LYS 65 + HE3 LYS 65 OK 69 71 100 98 2.3-3.0 3.0=84, 2965/1.8=12...(35) HD2 LYS 65 + HE3 LYS 65 OK 68 70 100 98 2.2-3.0 3.0=84, 2965/1.8=12...(35) HD3 LYS 65 + HE2 LYS 65 OK 59 60 100 98 2.2-3.0 3.0=84, 2975/1.8=12...(35) HD2 LYS 65 + HE2 LYS 65 OK 58 59 100 98 2.3-3.0 3.0=84, 2965/1.8=12...(35) HB3 LEU 85 - HE2 LYS 14 far 0 98 0 - 4.1-18.8 HG LEU 85 - HE2 LYS 14 far 0 78 0 - 4.3-20.3 HB2 LYS 68 - HE2 LYS 65 far 0 43 0 - 4.5-8.2 HB2 LYS 68 - HE3 LYS 65 far 0 52 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 99 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 78 0 - 5.9-19.7 HG LEU 87 - HE3 LYS 14 far 0 65 0 - 5.9-20.7 HG LEU 87 - HE2 LYS 14 far 0 65 0 - 6.5-21.4 HB2 LEU 87 - HE3 LYS 14 far 0 90 0 - 6.9-21.8 HB2 LEU 87 - HE2 LYS 14 far 0 90 0 - 7.3-22.5 HB2 LEU 12 - HE3 LYS 14 far 0 90 0 - 7.4-12.1 HB2 LEU 12 - HE2 LYS 14 far 0 90 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 1301 from cnoeabs.peaks (2.91, 2.91, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 14 + HE3 LYS 14 OK 100 100 - 100 HE2 LYS 14 + HE2 LYS 14 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 37 37 - 100 Reference assignment not found: HE2 LYS 14 - HE3 LYS 14 Peak 1302 from cnoeabs.peaks (2.91, 2.91, 41.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 14 + HE3 LYS 14 OK 100 100 - 100 HE2 LYS 14 + HE2 LYS 14 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 43 43 - 100 HE2 LYS 65 + HE2 LYS 65 OK 29 29 - 100 Peak 1303 from cnoeabs.peaks (7.93, 4.72, 55.05 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 15 + HA HIS 15 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1304 from cnoeabs.peaks (4.72, 4.72, 55.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 15 + HA HIS 15 OK 100 100 - 100 Peak 1305 from cnoeabs.peaks (3.33, 4.72, 55.05 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + HA HIS 15 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1306 from cnoeabs.peaks (2.96, 4.72, 55.05 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 15 + HA HIS 15 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 91 - HA HIS 15 far 5 100 5 - 3.5-39.3 HE3 LYS 91 - HA HIS 15 far 5 100 5 - 3.6-38.2 Violated in 0 structures by 0.00 A. Peak 1307 from cnoeabs.peaks (7.16, 4.72, 55.05 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 15 + HA HIS 15 OK 100 100 100 100 2.2-4.1 4532=100 Violated in 0 structures by 0.00 A. Peak 1308 from cnoeabs.peaks (7.93, 3.33, 29.33 ppm; 5.66 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 15 + HB2 HIS 15 OK 100 100 100 100 2.1-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 1309 from cnoeabs.peaks (4.72, 3.33, 29.33 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 15 + HB2 HIS 15 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1310 from cnoeabs.peaks (3.33, 3.33, 29.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + HB2 HIS 15 OK 100 100 - 100 Peak 1311 from cnoeabs.peaks (2.96, 3.33, 29.33 ppm; 2.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 15 + HB2 HIS 15 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 91 - HB2 HIS 15 far 0 100 0 - 6.4-36.7 HE3 LYS 91 - HB2 HIS 15 far 0 100 0 - 6.5-35.6 Violated in 0 structures by 0.00 A. Peak 1312 from cnoeabs.peaks (7.16, 3.33, 29.33 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 15 + HB2 HIS 15 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1313 from cnoeabs.peaks (7.93, 2.96, 29.33 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: * H HIS 15 + HB3 HIS 15 OK 100 100 100 100 2.4-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1314 from cnoeabs.peaks (4.72, 2.96, 29.33 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 15 + HB3 HIS 15 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1315 from cnoeabs.peaks (3.33, 2.96, 29.33 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + HB3 HIS 15 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1316 from cnoeabs.peaks (2.96, 2.96, 29.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 15 + HB3 HIS 15 OK 100 100 - 100 Peak 1317 from cnoeabs.peaks (7.16, 2.96, 29.33 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 15 + HB3 HIS 15 OK 100 100 100 100 2.9-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1319 from cnoeabs.peaks (4.72, 7.16, 119.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.94: * HA HIS 15 + HD2 HIS 15 OK 94 100 100 94 2.2-4.1 1307=94 Violated in 0 structures by 0.00 A. Peak 1320 from cnoeabs.peaks (3.33, 7.16, 119.63 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + HD2 HIS 15 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1321 from cnoeabs.peaks (2.96, 7.16, 119.63 ppm; 4.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 15 + HD2 HIS 15 OK 100 100 100 100 2.9-4.0 4.0=100 HE2 LYS 91 - HD2 HIS 15 far 5 100 5 - 4.1-36.0 HE3 LYS 91 - HD2 HIS 15 far 5 100 5 - 4.5-34.9 Violated in 0 structures by 0.00 A. Peak 1322 from cnoeabs.peaks (7.16, 7.16, 119.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 15 + HD2 HIS 15 OK 100 100 - 100 Peak 1323 from cnoeabs.peaks (8.29, 3.67, 45.70 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 16 + HA2 GLY 16 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1324 from cnoeabs.peaks (3.67, 3.67, 45.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 16 + HA2 GLY 16 OK 100 100 - 100 Peak 1325 from cnoeabs.peaks (3.97, 3.67, 45.70 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 16 + HA2 GLY 16 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 19 - HA2 GLY 16 far 0 92 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 1326 from cnoeabs.peaks (8.29, 3.97, 45.70 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 16 + HA3 GLY 16 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1327 from cnoeabs.peaks (3.67, 3.97, 45.70 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 16 + HA3 GLY 16 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1328 from cnoeabs.peaks (3.97, 3.97, 45.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 16 + HA3 GLY 16 OK 100 100 - 100 Peak 1329 from cnoeabs.peaks (7.60, 4.45, 54.36 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 17 + HA LYS 17 OK 100 100 100 100 2.3-2.9 3.0=100 H VAL 20 - HA LYS 17 far 0 100 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 1330 from cnoeabs.peaks (4.45, 4.45, 54.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 17 + HA LYS 17 OK 100 100 - 100 Peak 1331 from cnoeabs.peaks (1.72, 4.45, 54.36 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 17 + HA LYS 17 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 17 + HA LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1332 from cnoeabs.peaks (1.72, 4.45, 54.36 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 17 + HA LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 17 + HA LYS 17 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1333 from cnoeabs.peaks (1.24, 4.45, 54.36 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: * HG2 LYS 17 + HA LYS 17 OK 99 100 100 99 2.0-3.5 3.9=79, 1359/3.0=44...(22) QG2 THR 83 - HA LYS 17 far 0 68 0 - 9.2-18.1 Violated in 0 structures by 0.00 A. Peak 1334 from cnoeabs.peaks (1.27, 4.45, 54.36 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 17 + HA LYS 17 OK 100 100 100 100 2.3-3.9 3.9=84, 555/3.0=45...(23) Violated in 1 structures by 0.01 A. Peak 1335 from cnoeabs.peaks (1.51, 4.45, 54.36 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.98: HD3 LYS 17 + HA LYS 17 OK 95 100 95 100 2.9-5.4 3.0/1333=64, 3.0/1334=63...(35) * HD2 LYS 17 + HA LYS 17 OK 60 100 60 100 2.9-4.9 3.0/1333=64, 3.0/1334=63...(35) QB ALA 72 - HA LYS 17 far 0 90 0 - 9.0-9.7 Violated in 2 structures by 0.02 A. Peak 1336 from cnoeabs.peaks (1.51, 4.45, 54.36 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.98: * HD3 LYS 17 + HA LYS 17 OK 95 100 95 100 2.9-5.4 3.0/1333=64, 3.0/1334=63...(35) HD2 LYS 17 + HA LYS 17 OK 60 100 60 100 2.9-4.9 3.0/1333=64, 3.0/1334=63...(35) QB ALA 72 - HA LYS 17 far 0 90 0 - 9.0-9.7 Violated in 2 structures by 0.02 A. Peak 1337 from cnoeabs.peaks (2.85, 4.45, 54.36 ppm; 5.04 A increased from 4.24 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 17 + HA LYS 17 OK 100 100 100 100 3.9-5.3 3.9/1333=77, 3.9/1334=76...(30) HE3 LYS 17 + HA LYS 17 OK 97 97 100 100 4.0-5.4 3.9/1333=77, 3.9/1334=76...(28) HB3 ASN 18 + HA LYS 17 OK 87 93 100 93 4.4-5.2 3.9/43=79, 4339=34...(10) HB2 ASN 18 + HA LYS 17 OK 71 95 80 94 3.9-5.8 3.9/43=79, 4339=34...(10) HB2 ASN 90 - HA LYS 17 far 0 93 0 - 9.4-30.3 HB3 ASN 24 - HA LYS 17 far 0 97 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (2.86, 4.45, 54.36 ppm; 5.04 A increased from 4.24 A): 4 out of 6 assignments used, quality = 1.00: * HE3 LYS 17 + HA LYS 17 OK 100 100 100 100 4.0-5.4 3.9/1333=77, 3.9/1334=76...(28) HE2 LYS 17 + HA LYS 17 OK 97 97 100 100 3.9-5.3 3.9/1333=77, 3.9/1334=76...(30) HB3 ASN 18 + HA LYS 17 OK 94 100 100 94 4.4-5.2 3.9/43=79, 4339=36...(10) HB2 ASN 18 + HA LYS 17 OK 75 100 80 94 3.9-5.8 3.9/43=79, 4339=36...(10) HB2 ASN 90 - HA LYS 17 far 0 73 0 - 9.4-30.3 HB3 ASN 24 - HA LYS 17 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1339 from cnoeabs.peaks (7.60, 1.72, 34.03 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.1-3.3 4.0=100 H LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.5-4.0 4.0=100 H VAL 20 - HB3 LYS 17 far 0 100 0 - 7.0-8.3 H VAL 20 - HB2 LYS 17 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1340 from cnoeabs.peaks (4.45, 1.72, 34.03 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 13 - HB2 LYS 17 far 0 60 0 - 5.2-8.3 HB THR 13 - HB3 LYS 17 far 0 60 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 1341 from cnoeabs.peaks (1.72, 1.72, 34.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 LYS 17 + HB2 LYS 17 OK 100 100 - 100 HB3 LYS 17 + HB3 LYS 17 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 51 51 - 100 Peak 1342 from cnoeabs.peaks (1.72, 1.72, 34.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 17 + HB3 LYS 17 OK 100 100 - 100 HB2 LYS 17 + HB2 LYS 17 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 52 52 - 100 Reference assignment not found: HB3 LYS 17 - HB2 LYS 17 Peak 1343 from cnoeabs.peaks (1.24, 1.72, 34.03 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 83 - HB2 LYS 17 far 0 68 0 - 6.9-16.6 QG2 THR 83 - HB3 LYS 17 far 0 68 0 - 7.5-15.9 HB3 LEU 23 - HB3 LYS 17 far 0 81 0 - 8.5-10.2 HB3 LEU 23 - HB2 LYS 17 far 0 81 0 - 9.1-10.7 HD2 LYS 68 - HB3 LYS 31 far 0 63 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1344 from cnoeabs.peaks (1.27, 1.72, 34.03 ppm; 3.16 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.6-3.0 2.9=100 HG3 LYS 31 + HB3 LYS 31 OK 36 36 100 100 2.3-3.0 3.0=100 HG3 LYS 56 - HB3 LYS 31 far 0 67 0 - 7.4-9.3 HB3 LEU 23 - HB3 LYS 17 far 0 97 0 - 8.5-10.2 HB3 LEU 23 - HB2 LYS 17 far 0 97 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1345 from cnoeabs.peaks (1.51, 1.72, 34.03 ppm; 3.37 A): 4 out of 15 assignments used, quality = 1.00: HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1336/3.0=27...(52) HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=74, 1366/2.9=23...(52) HD3 LYS 17 + HB2 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=74, 1335/3.0=27...(51) * HD2 LYS 17 + HB2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=74, 1365/2.9=23...(50) HD2 LYS 56 - HB3 LYS 31 far 0 47 0 - 7.2-10.7 QB ALA 71 - HB3 LYS 31 far 0 65 0 - 8.0-9.2 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 8.1-9.5 QB ALA 72 - HB3 LYS 31 far 0 59 0 - 8.3-9.4 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-9.8 HB2 LYS 56 - HB3 LYS 31 far 0 68 0 - 9.2-11.1 HB3 LEU 87 - HB2 LYS 17 far 0 76 0 - 9.2-27.4 HB2 LEU 85 - HB2 LYS 17 far 0 100 0 - 9.3-26.3 HB2 LEU 85 - HB3 LYS 17 far 0 100 0 - 9.3-26.7 HB3 LEU 87 - HB3 LYS 17 far 0 76 0 - 9.4-28.0 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1346 from cnoeabs.peaks (1.51, 1.72, 34.03 ppm; 3.37 A): 4 out of 15 assignments used, quality = 1.00: HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1336/3.0=27...(52) HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=74, 1366/2.9=23...(52) * HD3 LYS 17 + HB2 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=74, 1335/3.0=27...(51) HD2 LYS 17 + HB2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=74, 1365/2.9=23...(50) HD2 LYS 56 - HB3 LYS 31 far 0 47 0 - 7.2-10.7 QB ALA 71 - HB3 LYS 31 far 0 65 0 - 8.0-9.2 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 8.1-9.5 QB ALA 72 - HB3 LYS 31 far 0 59 0 - 8.3-9.4 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-9.8 HB2 LYS 56 - HB3 LYS 31 far 0 68 0 - 9.2-11.1 HB3 LEU 87 - HB2 LYS 17 far 0 76 0 - 9.2-27.4 HB2 LEU 85 - HB2 LYS 17 far 0 100 0 - 9.3-26.3 HB2 LEU 85 - HB3 LYS 17 far 0 100 0 - 9.3-26.7 HB3 LEU 87 - HB3 LYS 17 far 0 76 0 - 9.4-28.0 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1347 from cnoeabs.peaks (2.85, 1.72, 34.03 ppm; 4.51 A increased from 4.01 A): 5 out of 14 assignments used, quality = 1.00: HE2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 3.0-4.6 5.0=73, 1377/2.9=42...(47) HE3 LYS 17 + HB2 LYS 17 OK 97 97 100 100 2.8-4.8 5.0=73, 1404/2.9=48...(42) HE3 LYS 17 + HB3 LYS 17 OK 97 97 100 100 2.1-4.6 5.0=73, 1404/2.9=48...(42) * HE2 LYS 17 + HB2 LYS 17 OK 75 100 75 100 3.2-5.3 5.0=73, 1377/2.9=42...(47) HB3 ASN 18 + HB3 LYS 17 OK 32 93 50 68 4.7-5.7 3.9/45=29, 4339/3.0=21...(7) HB2 ASN 18 - HB3 LYS 17 poor 17 94 25 70 5.0-6.7 3.9/45=29, 4339/3.0=21...(7) HB2 ASN 18 - HB2 LYS 17 far 0 95 0 - 5.4-7.5 HB3 ASN 18 - HB2 LYS 17 far 0 93 0 - 5.6-7.0 HB3 TYR 32 - HB3 LYS 31 far 0 66 0 - 7.3-7.6 HB3 ASN 24 - HB3 LYS 17 far 0 97 0 - 8.4-9.6 HB2 ASN 90 - HB2 LYS 17 far 0 93 0 - 8.5-28.4 HB2 ASN 90 - HB3 LYS 17 far 0 93 0 - 9.2-27.8 HB3 ASN 24 - HB2 LYS 17 far 0 97 0 - 9.5-11.2 HB3 ASN 24 - HB3 LYS 31 far 0 65 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (2.86, 1.72, 34.03 ppm; 4.51 A increased from 4.01 A): 5 out of 14 assignments used, quality = 1.00: HE3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.1-4.6 5.0=73, 1404/2.9=47...(42) * HE3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.8-4.8 5.0=73, 1404/2.9=47...(42) HE2 LYS 17 + HB3 LYS 17 OK 97 97 100 100 3.0-4.6 5.0=73, 1378/2.9=41...(47) HE2 LYS 17 + HB2 LYS 17 OK 73 97 75 100 3.2-5.3 5.0=73, 1378/2.9=41...(46) HB3 ASN 18 + HB3 LYS 17 OK 34 100 50 69 4.7-5.7 3.9/45=29, 4339/3.0=23...(7) HB2 ASN 18 - HB3 LYS 17 poor 18 100 25 70 5.0-6.7 3.9/45=29, 4339/3.0=23...(7) HB2 ASN 18 - HB2 LYS 17 far 0 100 0 - 5.4-7.5 HB3 ASN 18 - HB2 LYS 17 far 0 100 0 - 5.6-7.0 HB3 TYR 32 - HB3 LYS 31 far 0 72 0 - 7.3-7.6 HB3 ASN 24 - HB3 LYS 17 far 0 100 0 - 8.4-9.6 HB2 ASN 90 - HB2 LYS 17 far 0 73 0 - 8.5-28.4 HB2 ASN 90 - HB3 LYS 17 far 0 73 0 - 9.2-27.8 HB3 ASN 24 - HB2 LYS 17 far 0 100 0 - 9.5-11.2 HB3 ASN 24 - HB3 LYS 31 far 0 72 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1349 from cnoeabs.peaks (7.60, 1.72, 34.03 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: H LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.1-3.3 4.0=100 * H LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.5-4.0 4.0=100 H VAL 20 - HB3 LYS 17 far 0 100 0 - 7.0-8.3 H VAL 20 - HB2 LYS 17 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1350 from cnoeabs.peaks (4.45, 1.72, 34.03 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 13 - HB2 LYS 17 far 0 60 0 - 5.2-8.3 HB THR 13 - HB3 LYS 17 far 0 60 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 1351 from cnoeabs.peaks (1.72, 1.72, 34.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HB3 LYS 17 + HB3 LYS 17 OK 100 100 - 100 HB2 LYS 17 + HB2 LYS 17 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 52 52 - 100 Reference assignment not found: HB2 LYS 17 - HB3 LYS 17 Peak 1352 from cnoeabs.peaks (1.72, 1.72, 34.03 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 17 + HB3 LYS 17 OK 100 100 - 100 HB2 LYS 17 + HB2 LYS 17 OK 100 100 - 100 HB3 LYS 31 + HB3 LYS 31 OK 54 54 - 100 Peak 1353 from cnoeabs.peaks (1.24, 1.72, 34.03 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 QG2 THR 83 - HB2 LYS 17 far 0 68 0 - 6.9-16.6 QG2 THR 83 - HB3 LYS 17 far 0 68 0 - 7.5-15.9 HB3 LEU 23 - HB3 LYS 17 far 0 81 0 - 8.5-10.2 HB3 LEU 23 - HB2 LYS 17 far 0 81 0 - 9.1-10.7 HD2 LYS 68 - HB3 LYS 31 far 0 65 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1354 from cnoeabs.peaks (1.27, 1.72, 34.03 ppm; 3.16 A): 3 out of 6 assignments used, quality = 1.00: HG3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 * HG3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.6-3.0 2.9=100 HG3 LYS 31 + HB3 LYS 31 OK 37 37 100 100 2.3-3.0 3.0=100 HG3 LYS 56 - HB3 LYS 31 far 0 70 0 - 7.4-9.3 HB3 LEU 23 - HB3 LYS 17 far 0 97 0 - 8.5-10.2 HB3 LEU 23 - HB2 LYS 17 far 0 97 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1355 from cnoeabs.peaks (1.51, 1.72, 34.03 ppm; 3.37 A): 4 out of 15 assignments used, quality = 1.00: HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1336/3.0=27...(52) * HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=74, 1366/2.9=23...(52) HD3 LYS 17 + HB2 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=74, 1335/3.0=27...(51) HD2 LYS 17 + HB2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=74, 1365/2.9=23...(50) HD2 LYS 56 - HB3 LYS 31 far 0 49 0 - 7.2-10.7 QB ALA 71 - HB3 LYS 31 far 0 67 0 - 8.0-9.2 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 8.1-9.5 QB ALA 72 - HB3 LYS 31 far 0 61 0 - 8.3-9.4 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-9.8 HB2 LYS 56 - HB3 LYS 31 far 0 70 0 - 9.2-11.1 HB3 LEU 87 - HB2 LYS 17 far 0 76 0 - 9.2-27.4 HB2 LEU 85 - HB2 LYS 17 far 0 100 0 - 9.3-26.3 HB2 LEU 85 - HB3 LYS 17 far 0 100 0 - 9.3-26.7 HB3 LEU 87 - HB3 LYS 17 far 0 76 0 - 9.4-28.0 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1356 from cnoeabs.peaks (1.51, 1.72, 34.03 ppm; 3.37 A): 4 out of 15 assignments used, quality = 1.00: * HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1336/3.0=27...(52) HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=74, 1366/2.9=23...(52) HD3 LYS 17 + HB2 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=74, 1335/3.0=27...(51) HD2 LYS 17 + HB2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=74, 1365/2.9=23...(50) HD2 LYS 56 - HB3 LYS 31 far 0 49 0 - 7.2-10.7 QB ALA 71 - HB3 LYS 31 far 0 67 0 - 8.0-9.2 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 8.1-9.5 QB ALA 72 - HB3 LYS 31 far 0 61 0 - 8.3-9.4 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-9.8 HB2 LYS 56 - HB3 LYS 31 far 0 70 0 - 9.2-11.1 HB3 LEU 87 - HB2 LYS 17 far 0 76 0 - 9.2-27.4 HB2 LEU 85 - HB2 LYS 17 far 0 100 0 - 9.3-26.3 HB2 LEU 85 - HB3 LYS 17 far 0 100 0 - 9.3-26.7 HB3 LEU 87 - HB3 LYS 17 far 0 76 0 - 9.4-28.0 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (2.85, 1.72, 34.03 ppm; 4.51 A increased from 4.01 A): 5 out of 14 assignments used, quality = 1.00: * HE2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 3.0-4.6 5.0=73, 1377/2.9=42...(47) HE3 LYS 17 + HB3 LYS 17 OK 97 97 100 100 2.1-4.6 5.0=73, 1404/2.9=48...(42) HE3 LYS 17 + HB2 LYS 17 OK 97 97 100 100 2.8-4.8 5.0=73, 1404/2.9=48...(42) HE2 LYS 17 + HB2 LYS 17 OK 75 100 75 100 3.2-5.3 5.0=73, 1377/2.9=42...(47) HB3 ASN 18 + HB3 LYS 17 OK 32 93 50 68 4.7-5.7 3.9/45=29, 4339/3.0=21...(7) HB2 ASN 18 - HB3 LYS 17 poor 17 95 25 70 5.0-6.7 3.9/45=29, 4339/3.0=21...(7) HB2 ASN 18 - HB2 LYS 17 far 0 94 0 - 5.4-7.5 HB3 ASN 18 - HB2 LYS 17 far 0 93 0 - 5.6-7.0 HB3 TYR 32 - HB3 LYS 31 far 0 69 0 - 7.3-7.6 HB3 ASN 24 - HB3 LYS 17 far 0 97 0 - 8.4-9.6 HB2 ASN 90 - HB2 LYS 17 far 0 93 0 - 8.5-28.4 HB2 ASN 90 - HB3 LYS 17 far 0 93 0 - 9.2-27.8 HB3 ASN 24 - HB2 LYS 17 far 0 97 0 - 9.5-11.2 HB3 ASN 24 - HB3 LYS 31 far 0 67 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.86, 1.72, 34.03 ppm; 4.51 A increased from 4.01 A): 5 out of 14 assignments used, quality = 1.00: * HE3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.1-4.6 5.0=73, 1404/2.9=47...(42) HE3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.8-4.8 5.0=73, 1404/2.9=47...(42) HE2 LYS 17 + HB3 LYS 17 OK 97 97 100 100 3.0-4.6 5.0=73, 1378/2.9=41...(47) HE2 LYS 17 + HB2 LYS 17 OK 73 97 75 100 3.2-5.3 5.0=73, 1378/2.9=41...(46) HB3 ASN 18 + HB3 LYS 17 OK 34 100 50 69 4.7-5.7 3.9/45=29, 4339/3.0=23...(7) HB2 ASN 18 - HB3 LYS 17 poor 18 100 25 70 5.0-6.7 3.9/45=29, 4339/3.0=23...(7) HB2 ASN 18 - HB2 LYS 17 far 0 100 0 - 5.4-7.5 HB3 ASN 18 - HB2 LYS 17 far 0 100 0 - 5.6-7.0 HB3 TYR 32 - HB3 LYS 31 far 0 74 0 - 7.3-7.6 HB3 ASN 24 - HB3 LYS 17 far 0 100 0 - 8.4-9.6 HB2 ASN 90 - HB2 LYS 17 far 0 73 0 - 8.5-28.4 HB2 ASN 90 - HB3 LYS 17 far 0 73 0 - 9.2-27.8 HB3 ASN 24 - HB2 LYS 17 far 0 100 0 - 9.5-11.2 HB3 ASN 24 - HB3 LYS 31 far 0 74 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1359 from cnoeabs.peaks (7.60, 1.24, 24.91 ppm; 4.25 A increased from 4.00 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 17 + HG2 LYS 17 OK 100 100 100 100 3.0-4.4 554=97, 555/1.8=76...(17) H VAL 20 - HG2 LYS 17 far 0 100 0 - 6.1-9.8 HD21 ASN 63 - QD1 LEU 34 far 0 66 0 - 8.1-9.7 H LYS 44 - QD1 LEU 34 far 0 44 0 - 9.7-10.6 Violated in 1 structures by 0.01 A. Peak 1360 from cnoeabs.peaks (4.45, 1.24, 24.91 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.0-3.5 3.9=100 HB THR 13 - HG2 LYS 17 far 0 60 0 - 6.6-10.6 HA3 GLY 59 - QD1 LEU 34 far 0 74 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 1361 from cnoeabs.peaks (1.72, 1.24, 24.91 ppm; 3.14 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 MET 48 - QD1 LEU 34 far 0 36 0 - 5.1-5.3 HB3 LYS 65 - QD1 LEU 34 far 0 66 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1362 from cnoeabs.peaks (1.72, 1.24, 24.91 ppm; 3.14 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 65 - QD1 LEU 34 far 0 64 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1363 from cnoeabs.peaks (1.24, 1.24, 24.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 17 + HG2 LYS 17 OK 100 100 - 100 QD1 LEU 34 + QD1 LEU 34 OK 52 52 - 100 Peak 1364 from cnoeabs.peaks (1.27, 1.24, 24.91 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 68 - QD1 LEU 34 far 0 52 0 - 7.5-7.8 HB3 LEU 23 - HG2 LYS 17 far 0 97 0 - 7.7-11.8 HG3 LYS 65 - QD1 LEU 34 far 0 73 0 - 7.8-9.6 HD3 LYS 44 - QD1 LEU 34 far 0 56 0 - 8.8-9.4 HG3 LYS 31 - QD1 LEU 34 far 0 38 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1365 from cnoeabs.peaks (1.51, 1.24, 24.91 ppm; 2.88 A): 3 out of 11 assignments used, quality = 1.00: HD3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=93, 1394/1.8=24...(44) * HD2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=93, 1394/1.8=24...(42) HG LEU 34 + QD1 LEU 34 OK 74 74 100 100 2.1-2.1 2.1=100 HG2 GLU 37 - QD1 LEU 34 far 7 73 10 - 2.4-4.7 HD3 LYS 64 - QD1 LEU 34 far 0 64 0 - 4.0-5.0 QB ALA 71 - QD1 LEU 34 far 0 69 0 - 6.4-6.5 HB2 ARG 45 - QD1 LEU 34 far 0 76 0 - 7.3-8.6 QB ALA 72 - HG2 LYS 17 far 0 90 0 - 7.4-10.7 HB3 LEU 87 - HG2 LYS 17 far 0 76 0 - 8.8-30.3 HB3 LYS 26 - HG2 LYS 17 far 0 98 0 - 9.3-13.6 QB ALA 72 - QD1 LEU 34 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1366 from cnoeabs.peaks (1.51, 1.24, 24.91 ppm; 2.88 A): 3 out of 11 assignments used, quality = 1.00: * HD3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=93, 1394/1.8=24...(44) HD2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=93, 1394/1.8=24...(42) HG LEU 34 + QD1 LEU 34 OK 74 74 100 100 2.1-2.1 2.1=100 HG2 GLU 37 - QD1 LEU 34 far 7 73 10 - 2.4-4.7 HD3 LYS 64 - QD1 LEU 34 far 0 64 0 - 4.0-5.0 QB ALA 71 - QD1 LEU 34 far 0 69 0 - 6.4-6.5 HB2 ARG 45 - QD1 LEU 34 far 0 76 0 - 7.3-8.6 QB ALA 72 - HG2 LYS 17 far 0 90 0 - 7.4-10.7 HB3 LEU 87 - HG2 LYS 17 far 0 76 0 - 8.8-30.3 HB3 LYS 26 - HG2 LYS 17 far 0 98 0 - 9.3-13.6 QB ALA 72 - QD1 LEU 34 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1367 from cnoeabs.peaks (2.85, 1.24, 24.91 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * HE2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.7 3.9=67, 1404/1.8=36...(42) HE3 LYS 17 + HG2 LYS 17 OK 97 97 100 100 2.0-3.9 3.9=67, 1404/1.8=44...(37) HB3 ASN 18 - HG2 LYS 17 far 5 93 5 - 4.0-7.6 HB2 ASN 18 - HG2 LYS 17 far 0 95 0 - 4.5-7.9 HB3 TYR 32 - QD1 LEU 34 far 0 70 0 - 6.7-7.1 HB3 ASN 63 - QD1 LEU 34 far 0 63 0 - 7.2-8.2 HB3 ASN 24 - HG2 LYS 17 far 0 97 0 - 7.7-11.4 HB2 ASN 90 - HG2 LYS 17 far 0 93 0 - 7.7-30.5 Violated in 0 structures by 0.00 A. Peak 1368 from cnoeabs.peaks (2.86, 1.24, 24.91 ppm; 3.45 A): 2 out of 10 assignments used, quality = 1.00: * HE3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.0-3.9 3.9=67, 1404/1.8=43...(37) HE2 LYS 17 + HG2 LYS 17 OK 97 97 100 100 2.2-3.7 3.9=67, 1404/1.8=35...(42) HB3 ASN 18 - HG2 LYS 17 far 5 100 5 - 4.0-7.6 HB2 ASN 18 - HG2 LYS 17 far 0 100 0 - 4.5-7.9 HB3 TYR 32 - QD1 LEU 34 far 0 76 0 - 6.7-7.1 HB3 ASN 63 - QD1 LEU 34 far 0 74 0 - 7.2-8.2 HB3 ASN 24 - HG2 LYS 17 far 0 100 0 - 7.7-11.4 HB2 ASN 90 - HG2 LYS 17 far 0 73 0 - 7.7-30.5 HE2 LYS 65 - QD1 LEU 34 far 0 46 0 - 7.7-11.4 HE3 LYS 65 - QD1 LEU 34 far 0 38 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 1369 from cnoeabs.peaks (7.60, 1.27, 24.91 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.8-4.5 4.8=100 H VAL 20 - HG3 LYS 17 far 0 100 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 1370 from cnoeabs.peaks (4.45, 1.27, 24.91 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.3-3.9 3.9=100 HB THR 13 - HG3 LYS 17 far 0 60 0 - 6.1-10.0 Violated in 1 structures by 0.00 A. Peak 1371 from cnoeabs.peaks (1.72, 1.27, 24.91 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 GLN 55 - HG3 LYS 56 far 0 30 0 - 7.4-7.5 HB3 LYS 31 - HG3 LYS 56 far 0 41 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 1372 from cnoeabs.peaks (1.72, 1.27, 24.91 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 * HB3 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 GLN 55 - HG3 LYS 56 far 0 29 0 - 7.4-7.5 HB3 LYS 31 - HG3 LYS 56 far 0 42 0 - 7.4-9.3 HB2 LEU 30 - HG3 LYS 56 far 0 29 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1373 from cnoeabs.peaks (1.24, 1.27, 24.91 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 1.8-1.8 1.8=100 HG13 ILE 35 - HG3 LYS 56 far 0 55 0 - 7.7-9.9 QG2 THR 83 - HG3 LYS 17 far 0 68 0 - 8.0-17.7 HB3 LEU 23 - HG3 LYS 17 far 0 81 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 1374 from cnoeabs.peaks (1.27, 1.27, 24.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 17 + HG3 LYS 17 OK 100 100 - 100 HG3 LYS 56 + HG3 LYS 56 OK 55 55 - 100 Peak 1375 from cnoeabs.peaks (1.51, 1.27, 24.91 ppm; 3.04 A): 4 out of 9 assignments used, quality = 1.00: * HD2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 56 + HG3 LYS 56 OK 56 56 100 100 2.4-2.6 2.9=100 HD2 LYS 56 + HG3 LYS 56 OK 38 38 100 100 3.0-3.0 3.0=100 HB3 LEU 87 - HG3 LYS 17 far 0 76 0 - 7.6-29.4 QB ALA 71 - HG3 LYS 56 far 0 54 0 - 7.7-8.1 QB ALA 72 - HG3 LYS 17 far 0 90 0 - 8.0-11.1 HB3 LYS 26 - HG3 LYS 17 far 0 98 0 - 9.2-13.1 HB2 LEU 85 - HG3 LYS 17 far 0 100 0 - 9.4-28.1 Violated in 0 structures by 0.00 A. Peak 1376 from cnoeabs.peaks (1.51, 1.27, 24.91 ppm; 3.04 A): 4 out of 9 assignments used, quality = 1.00: HD2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 56 + HG3 LYS 56 OK 56 56 100 100 2.4-2.6 2.9=100 HD2 LYS 56 + HG3 LYS 56 OK 38 38 100 100 3.0-3.0 3.0=100 HB3 LEU 87 - HG3 LYS 17 far 0 76 0 - 7.6-29.4 QB ALA 71 - HG3 LYS 56 far 0 54 0 - 7.7-8.1 QB ALA 72 - HG3 LYS 17 far 0 90 0 - 8.0-11.1 HB3 LYS 26 - HG3 LYS 17 far 0 98 0 - 9.2-13.1 HB2 LEU 85 - HG3 LYS 17 far 0 100 0 - 9.4-28.1 Violated in 0 structures by 0.00 A. Peak 1377 from cnoeabs.peaks (2.85, 1.27, 24.91 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: HE3 LYS 17 + HG3 LYS 17 OK 97 97 100 99 2.4-3.8 3.9=58, 1.8/1404=34...(38) * HE2 LYS 17 + HG3 LYS 17 OK 94 100 95 99 2.1-4.0 3.9=58, 1.8/1404=41...(42) HB3 ASN 18 - HG3 LYS 17 far 0 93 0 - 4.6-8.1 HB2 ASN 18 - HG3 LYS 17 far 0 95 0 - 5.2-8.9 HB2 ASN 90 - HG3 LYS 17 far 0 93 0 - 6.6-29.8 HB3 ASN 24 - HG3 LYS 17 far 0 97 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1378 from cnoeabs.peaks (2.86, 1.27, 24.91 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 17 + HG3 LYS 17 OK 99 100 100 99 2.4-3.8 3.9=58, 1.8/1404=34...(38) HE2 LYS 17 + HG3 LYS 17 OK 92 97 95 99 2.1-4.0 3.9=58, 1.8/1404=41...(42) HB3 ASN 18 - HG3 LYS 17 far 0 100 0 - 4.6-8.1 HB2 ASN 18 - HG3 LYS 17 far 0 100 0 - 5.2-8.9 HB2 ASN 90 - HG3 LYS 17 far 0 73 0 - 6.6-29.8 HB3 ASN 24 - HG3 LYS 17 far 0 100 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1379 from cnoeabs.peaks (7.60, 1.51, 28.78 ppm; 5.67 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 17 + HD2 LYS 17 OK 100 100 100 100 4.8-6.1 1359/3.0=92, 555/3.0=91...(21) H LYS 17 + HD3 LYS 17 OK 100 100 100 100 4.9-5.9 1359/3.0=92, 555/3.0=91...(20) H VAL 20 - HD3 LYS 17 far 0 100 0 - 7.6-9.6 H VAL 20 - HD2 LYS 17 far 0 100 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1380 from cnoeabs.peaks (4.45, 1.51, 28.78 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 17 + HD3 LYS 17 OK 95 100 95 100 2.9-5.4 1333/3.0=69, 1334/3.0=67...(35) * HA LYS 17 + HD2 LYS 17 OK 95 100 95 100 2.9-4.9 1333/3.0=69, 1334/3.0=67...(35) HB THR 13 - HD3 LYS 17 far 0 60 0 - 7.5-11.5 HB THR 13 - HD2 LYS 17 far 0 60 0 - 7.7-10.8 Violated in 1 structures by 0.01 A. Peak 1381 from cnoeabs.peaks (1.72, 1.51, 28.78 ppm; 3.22 A): 4 out of 7 assignments used, quality = 1.00: HB3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1336=25...(52) HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=65, 2.9/1365=21...(52) HB2 LYS 17 + HD3 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=65, 3.0/1335=25...(51) * HB2 LYS 17 + HD2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=65, 2.9/1365=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 40 0 - 5.2-5.2 HB3 LYS 31 - HD2 LYS 56 far 0 54 0 - 7.2-10.7 HG2 LYS 78 - HD2 LYS 56 far 0 56 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1382 from cnoeabs.peaks (1.72, 1.51, 28.78 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: HB3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1336=25...(52) * HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=65, 2.9/1365=21...(52) HB2 LYS 17 + HD3 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=65, 3.0/1335=25...(51) HB2 LYS 17 + HD2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=65, 2.9/1365=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 38 0 - 5.2-5.2 HB3 LYS 31 - HD2 LYS 56 far 0 56 0 - 7.2-10.7 HB2 LEU 30 - HD2 LYS 56 far 0 38 0 - 9.7-11.8 HG2 LYS 78 - HD2 LYS 56 far 0 58 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1383 from cnoeabs.peaks (1.24, 1.51, 28.78 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 23 - HD3 LYS 17 far 0 81 0 - 7.8-11.3 QG2 THR 83 - HD2 LYS 17 far 0 68 0 - 8.1-17.0 QG2 THR 83 - HD3 LYS 17 far 0 68 0 - 8.8-17.1 HB3 LEU 23 - HD2 LYS 17 far 0 81 0 - 9.4-11.4 HG13 ILE 35 - HD2 LYS 56 far 0 72 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1384 from cnoeabs.peaks (1.27, 1.51, 28.78 ppm; 2.94 A): 3 out of 6 assignments used, quality = 1.00: * HG3 LYS 17 + HD2 LYS 17 OK 99 100 100 99 2.2-3.0 3.0=99 HG3 LYS 17 + HD3 LYS 17 OK 99 100 100 99 2.3-3.0 3.0=99 HG3 LYS 56 + HD2 LYS 56 OK 72 72 100 100 3.0-3.0 3.0=98, 2656/1.8=38...(16) HG3 LYS 31 - HD2 LYS 56 far 0 38 0 - 7.5-10.2 HB3 LEU 23 - HD3 LYS 17 far 0 97 0 - 7.8-11.3 HB3 LEU 23 - HD2 LYS 17 far 0 97 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1385 from cnoeabs.peaks (1.51, 1.51, 28.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 17 + HD3 LYS 17 OK 100 100 - 100 * HD2 LYS 17 + HD2 LYS 17 OK 100 100 - 100 HD2 LYS 56 + HD2 LYS 56 OK 50 50 - 100 Peak 1386 from cnoeabs.peaks (1.51, 1.51, 28.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 17 + HD3 LYS 17 OK 100 100 - 100 HD2 LYS 17 + HD2 LYS 17 OK 100 100 - 100 HD2 LYS 56 + HD2 LYS 56 OK 50 50 - 100 Reference assignment not found: HD3 LYS 17 - HD2 LYS 17 Peak 1387 from cnoeabs.peaks (2.85, 1.51, 28.78 ppm; 2.95 A): 4 out of 12 assignments used, quality = 1.00: HE2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=99, 1377/3.0=20...(29) * HE2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.5-3.0 3.0=99, 1377/3.0=20...(28) HE3 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HE3 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HB2 ASN 18 - HD3 LYS 17 far 0 95 0 - 4.5-8.0 HB3 ASN 18 - HD3 LYS 17 far 0 93 0 - 4.6-7.4 HB2 ASN 18 - HD2 LYS 17 far 0 95 0 - 5.4-9.5 HB3 ASN 18 - HD2 LYS 17 far 0 93 0 - 5.6-8.2 HB2 ASN 90 - HD2 LYS 17 far 0 93 0 - 6.6-29.3 HB3 ASN 24 - HD3 LYS 17 far 0 97 0 - 8.0-10.0 HB2 ASN 90 - HD3 LYS 17 far 0 93 0 - 8.2-29.1 HB3 ASN 24 - HD2 LYS 17 far 0 97 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1388 from cnoeabs.peaks (2.86, 1.51, 28.78 ppm; 2.95 A): 4 out of 12 assignments used, quality = 1.00: HE3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) * HE3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HE2 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.2-3.0 3.0=99, 1378/3.0=20...(29) HE2 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.5-3.0 3.0=99, 1378/3.0=20...(28) HB2 ASN 18 - HD3 LYS 17 far 0 100 0 - 4.5-8.0 HB3 ASN 18 - HD3 LYS 17 far 0 100 0 - 4.6-7.4 HB2 ASN 18 - HD2 LYS 17 far 0 100 0 - 5.4-9.5 HB3 ASN 18 - HD2 LYS 17 far 0 100 0 - 5.6-8.2 HB2 ASN 90 - HD2 LYS 17 far 0 73 0 - 6.6-29.3 HB3 ASN 24 - HD3 LYS 17 far 0 100 0 - 8.0-10.0 HB2 ASN 90 - HD3 LYS 17 far 0 73 0 - 8.2-29.1 HB3 ASN 24 - HD2 LYS 17 far 0 100 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1389 from cnoeabs.peaks (7.60, 1.51, 28.78 ppm; 5.67 A): 2 out of 4 assignments used, quality = 1.00: H LYS 17 + HD2 LYS 17 OK 100 100 100 100 4.8-6.1 1359/3.0=92, 555/3.0=91...(21) * H LYS 17 + HD3 LYS 17 OK 100 100 100 100 4.9-5.9 1359/3.0=92, 555/3.0=91...(20) H VAL 20 - HD3 LYS 17 far 0 100 0 - 7.6-9.6 H VAL 20 - HD2 LYS 17 far 0 100 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1390 from cnoeabs.peaks (4.45, 1.51, 28.78 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 17 + HD3 LYS 17 OK 95 100 95 100 2.9-5.4 1333/3.0=69, 1334/3.0=67...(35) HA LYS 17 + HD2 LYS 17 OK 95 100 95 100 2.9-4.9 1333/3.0=69, 1334/3.0=67...(35) HB THR 13 - HD3 LYS 17 far 0 60 0 - 7.5-11.5 HB THR 13 - HD2 LYS 17 far 0 60 0 - 7.7-10.8 Violated in 1 structures by 0.01 A. Peak 1391 from cnoeabs.peaks (1.72, 1.51, 28.78 ppm; 3.22 A): 4 out of 7 assignments used, quality = 1.00: HB3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1336=25...(52) HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=65, 2.9/1365=21...(52) * HB2 LYS 17 + HD3 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=65, 3.0/1335=25...(51) HB2 LYS 17 + HD2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=65, 2.9/1365=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 40 0 - 5.2-5.2 HB3 LYS 31 - HD2 LYS 56 far 0 54 0 - 7.2-10.7 HG2 LYS 78 - HD2 LYS 56 far 0 56 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1392 from cnoeabs.peaks (1.72, 1.51, 28.78 ppm; 3.22 A): 4 out of 8 assignments used, quality = 1.00: * HB3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1336=25...(52) HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.5 3.7=65, 2.9/1365=21...(52) HB2 LYS 17 + HD3 LYS 17 OK 95 100 95 100 2.1-4.2 3.7=65, 3.0/1335=25...(51) HB2 LYS 17 + HD2 LYS 17 OK 85 100 85 100 2.5-4.2 3.7=65, 2.9/1365=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 38 0 - 5.2-5.2 HB3 LYS 31 - HD2 LYS 56 far 0 56 0 - 7.2-10.7 HB2 LEU 30 - HD2 LYS 56 far 0 38 0 - 9.7-11.8 HG2 LYS 78 - HD2 LYS 56 far 0 58 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1393 from cnoeabs.peaks (1.24, 1.51, 28.78 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 23 - HD3 LYS 17 far 0 81 0 - 7.8-11.3 QG2 THR 83 - HD2 LYS 17 far 0 68 0 - 8.1-17.0 QG2 THR 83 - HD3 LYS 17 far 0 68 0 - 8.8-17.1 HB3 LEU 23 - HD2 LYS 17 far 0 81 0 - 9.4-11.4 HG13 ILE 35 - HD2 LYS 56 far 0 72 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1394 from cnoeabs.peaks (1.27, 1.51, 28.78 ppm; 2.94 A): 3 out of 6 assignments used, quality = 1.00: HG3 LYS 17 + HD2 LYS 17 OK 99 100 100 99 2.2-3.0 3.0=99 * HG3 LYS 17 + HD3 LYS 17 OK 99 100 100 99 2.3-3.0 3.0=99 HG3 LYS 56 + HD2 LYS 56 OK 72 72 100 100 3.0-3.0 3.0=98, 2656/1.8=38...(16) HG3 LYS 31 - HD2 LYS 56 far 0 38 0 - 7.5-10.2 HB3 LEU 23 - HD3 LYS 17 far 0 97 0 - 7.8-11.3 HB3 LEU 23 - HD2 LYS 17 far 0 97 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1395 from cnoeabs.peaks (1.51, 1.51, 28.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HD3 LYS 17 + HD3 LYS 17 OK 100 100 - 100 HD2 LYS 17 + HD2 LYS 17 OK 100 100 - 100 HD2 LYS 56 + HD2 LYS 56 OK 50 50 - 100 Reference assignment not found: HD2 LYS 17 - HD3 LYS 17 Peak 1396 from cnoeabs.peaks (1.51, 1.51, 28.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 LYS 17 + HD3 LYS 17 OK 100 100 - 100 HD2 LYS 17 + HD2 LYS 17 OK 100 100 - 100 HD2 LYS 56 + HD2 LYS 56 OK 50 50 - 100 Peak 1397 from cnoeabs.peaks (2.85, 1.51, 28.78 ppm; 2.95 A): 4 out of 12 assignments used, quality = 1.00: * HE2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=99, 1377/3.0=20...(29) HE2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.5-3.0 3.0=99, 1377/3.0=20...(28) HE3 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HE3 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HB2 ASN 18 - HD3 LYS 17 far 0 95 0 - 4.5-8.0 HB3 ASN 18 - HD3 LYS 17 far 0 93 0 - 4.6-7.4 HB2 ASN 18 - HD2 LYS 17 far 0 95 0 - 5.4-9.5 HB3 ASN 18 - HD2 LYS 17 far 0 93 0 - 5.6-8.2 HB2 ASN 90 - HD2 LYS 17 far 0 93 0 - 6.6-29.3 HB3 ASN 24 - HD3 LYS 17 far 0 97 0 - 8.0-10.0 HB2 ASN 90 - HD3 LYS 17 far 0 93 0 - 8.2-29.1 HB3 ASN 24 - HD2 LYS 17 far 0 97 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1398 from cnoeabs.peaks (2.86, 1.51, 28.78 ppm; 2.95 A): 4 out of 12 assignments used, quality = 1.00: * HE3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HE3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=99, 1404/3.0=24...(26) HE2 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.2-3.0 3.0=99, 1378/3.0=20...(29) HE2 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.5-3.0 3.0=99, 1378/3.0=20...(28) HB2 ASN 18 - HD3 LYS 17 far 0 100 0 - 4.5-8.0 HB3 ASN 18 - HD3 LYS 17 far 0 100 0 - 4.6-7.4 HB2 ASN 18 - HD2 LYS 17 far 0 100 0 - 5.4-9.5 HB3 ASN 18 - HD2 LYS 17 far 0 100 0 - 5.6-8.2 HB2 ASN 90 - HD2 LYS 17 far 0 73 0 - 6.6-29.3 HB3 ASN 24 - HD3 LYS 17 far 0 100 0 - 8.0-10.0 HB2 ASN 90 - HD3 LYS 17 far 0 73 0 - 8.2-29.1 HB3 ASN 24 - HD2 LYS 17 far 0 100 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (4.45, 2.85, 41.78 ppm; 5.26 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 17 + HE2 LYS 17 OK 100 100 100 100 3.9-5.3 1333/3.9=82, 1334/3.9=81...(30) HA LYS 17 + HE3 LYS 17 OK 97 97 100 100 4.0-5.4 1333/3.9=82, 1334/3.9=81...(28) HB THR 13 - HE3 LYS 17 far 0 55 0 - 6.9-12.2 HB THR 13 - HE2 LYS 17 far 0 60 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 1401 from cnoeabs.peaks (1.72, 2.85, 41.78 ppm; 4.50 A increased from 3.79 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 17 + HE2 LYS 17 OK 100 100 100 100 3.0-4.6 5.0=73, 2.9/1377=42...(45) HB2 LYS 17 + HE3 LYS 17 OK 97 97 100 100 2.8-4.8 5.0=73, 2.9/1404=48...(42) HB3 LYS 17 + HE3 LYS 17 OK 97 97 100 100 2.1-4.6 5.0=73, 2.9/1404=48...(42) * HB2 LYS 17 + HE2 LYS 17 OK 75 100 75 100 3.2-5.3 5.0=73, 2.9/1377=42...(45) Violated in 0 structures by 0.00 A. Peak 1402 from cnoeabs.peaks (1.72, 2.85, 41.78 ppm; 4.50 A increased from 3.79 A): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 17 + HE2 LYS 17 OK 100 100 100 100 3.0-4.6 5.0=73, 2.9/1377=42...(45) HB3 LYS 17 + HE3 LYS 17 OK 97 97 100 100 2.1-4.6 5.0=73, 2.9/1404=48...(42) HB2 LYS 17 + HE3 LYS 17 OK 97 97 100 100 2.8-4.8 5.0=73, 2.9/1404=48...(42) HB2 LYS 17 + HE2 LYS 17 OK 75 100 75 100 3.2-5.3 5.0=73, 2.9/1377=42...(45) Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (1.24, 2.85, 41.78 ppm; 3.60 A increased from 3.03 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 17 + HE2 LYS 17 OK 100 100 100 100 2.2-3.7 3.9=76, 1.8/1377=40...(40) HG2 LYS 17 + HE3 LYS 17 OK 97 97 100 100 2.0-3.9 3.9=76, 1.8/1377=41...(37) QG2 THR 83 - HE3 LYS 17 far 0 63 0 - 6.9-18.2 HB3 LEU 23 - HE2 LYS 17 far 0 81 0 - 7.3-12.9 QG2 THR 83 - HE2 LYS 17 far 0 68 0 - 7.6-18.1 HB3 LEU 23 - HE3 LYS 17 far 0 75 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1404 from cnoeabs.peaks (1.27, 2.85, 41.78 ppm; 3.13 A increased from 2.95 A): 2 out of 4 assignments used, quality = 0.98: HG3 LYS 17 + HE3 LYS 17 OK 91 97 95 98 2.4-3.8 3.9=50, 1377/1.8=32...(38) * HG3 LYS 17 + HE2 LYS 17 OK 74 100 75 99 2.1-4.0 3.9=50, 1378/1.8=33...(40) HB3 LEU 23 - HE2 LYS 17 far 0 97 0 - 7.3-12.9 HB3 LEU 23 - HE3 LYS 17 far 0 92 0 - 8.5-12.9 Violated in 1 structures by 0.00 A. Peak 1405 from cnoeabs.peaks (1.51, 2.85, 41.78 ppm; 2.69 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.2-3.0 3.0=75, 3.0/1377=17...(29) * HD2 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.5-3.0 3.0=75, 3.0/1377=17...(28) HD3 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.3-3.0 3.0=75, 3.0/1404=20...(26) HD2 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.3-3.0 3.0=75, 3.0/1404=20...(26) HB3 LEU 87 - HE3 LYS 17 far 0 71 0 - 6.1-31.8 QB ALA 72 - HE2 LYS 17 far 0 90 0 - 7.3-12.1 HB3 LEU 87 - HE2 LYS 17 far 0 76 0 - 7.7-31.9 HB3 LYS 26 - HE2 LYS 17 far 0 98 0 - 8.2-13.9 HB3 LYS 26 - HE3 LYS 17 far 0 94 0 - 8.4-14.0 QB ALA 72 - HE3 LYS 17 far 0 85 0 - 8.7-12.1 HB2 LEU 85 - HE3 LYS 17 far 0 97 0 - 9.7-30.1 HB2 LEU 85 - HE2 LYS 17 far 0 100 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 1406 from cnoeabs.peaks (1.51, 2.85, 41.78 ppm; 2.69 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.2-3.0 3.0=75, 3.0/1377=17...(29) HD2 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.5-3.0 3.0=75, 3.0/1377=17...(28) HD3 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.3-3.0 3.0=75, 3.0/1404=20...(26) HD2 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.3-3.0 3.0=75, 3.0/1404=20...(26) HB3 LEU 87 - HE3 LYS 17 far 0 71 0 - 6.1-31.8 QB ALA 72 - HE2 LYS 17 far 0 90 0 - 7.3-12.1 HB3 LEU 87 - HE2 LYS 17 far 0 76 0 - 7.7-31.9 HB3 LYS 26 - HE2 LYS 17 far 0 98 0 - 8.2-13.9 HB3 LYS 26 - HE3 LYS 17 far 0 94 0 - 8.4-14.0 QB ALA 72 - HE3 LYS 17 far 0 85 0 - 8.7-12.1 HB2 LEU 85 - HE3 LYS 17 far 0 97 0 - 9.7-30.1 HB2 LEU 85 - HE2 LYS 17 far 0 100 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 1407 from cnoeabs.peaks (2.85, 2.85, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 17 + HE2 LYS 17 OK 100 100 - 100 HE3 LYS 17 + HE3 LYS 17 OK 93 93 - 100 Peak 1408 from cnoeabs.peaks (2.86, 2.85, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 17 + HE3 LYS 17 OK 97 97 - 100 HE2 LYS 17 + HE2 LYS 17 OK 97 97 - 100 Reference assignment not found: HE3 LYS 17 - HE2 LYS 17 Peak 1410 from cnoeabs.peaks (4.45, 2.86, 41.78 ppm; 5.40 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 17 + HE3 LYS 17 OK 100 100 100 100 4.0-5.4 1333/3.9=84, 1334/3.9=83...(28) HA LYS 17 + HE2 LYS 17 OK 97 97 100 100 3.9-5.3 1333/3.9=84, 1334/3.9=83...(30) HB THR 13 - HE3 LYS 17 far 0 60 0 - 6.9-12.2 HB THR 13 - HE2 LYS 17 far 0 55 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (1.72, 2.86, 41.78 ppm; 4.55 A increased from 4.04 A): 6 out of 8 assignments used, quality = 1.00: HB3 LYS 17 + HE3 LYS 17 OK 100 100 100 100 2.1-4.6 5.0=75, 2.9/1404=46...(42) * HB2 LYS 17 + HE3 LYS 17 OK 100 100 100 100 2.8-4.8 5.0=75, 2.9/1404=46...(42) HB3 LYS 17 + HE2 LYS 17 OK 97 97 100 100 3.0-4.6 5.0=75, 2.9/1377=41...(45) HB2 LYS 17 + HE2 LYS 17 OK 83 97 85 100 3.2-5.3 5.0=75, 2.9/1377=41...(44) HB3 LYS 65 + HE2 LYS 65 OK 61 61 100 100 2.0-4.8 5.1=71, 2970/3.0=36...(42) HB3 LYS 65 + HE3 LYS 65 OK 51 51 100 100 2.1-4.6 5.1=71, 2970/3.0=36...(41) HB3 MET 48 - HE2 LYS 65 far 0 34 0 - 8.5-12.5 HB3 MET 48 - HE3 LYS 65 far 0 28 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (1.72, 2.86, 41.78 ppm; 4.55 A increased from 4.04 A): 6 out of 6 assignments used, quality = 1.00: * HB3 LYS 17 + HE3 LYS 17 OK 100 100 100 100 2.1-4.6 5.0=75, 2.9/1404=46...(42) HB2 LYS 17 + HE3 LYS 17 OK 100 100 100 100 2.8-4.8 5.0=75, 2.9/1404=46...(42) HB3 LYS 17 + HE2 LYS 17 OK 97 97 100 100 3.0-4.6 5.0=75, 2.9/1377=41...(45) HB2 LYS 17 + HE2 LYS 17 OK 83 97 85 100 3.2-5.3 5.0=75, 2.9/1377=41...(44) HB3 LYS 65 + HE2 LYS 65 OK 60 60 100 100 2.0-4.8 5.1=71, 2970/3.0=35...(42) HB3 LYS 65 + HE3 LYS 65 OK 50 50 100 100 2.1-4.6 5.1=71, 2970/3.0=35...(41) Violated in 0 structures by 0.00 A. Peak 1413 from cnoeabs.peaks (1.24, 2.86, 41.78 ppm; 3.20 A): 4 out of 14 assignments used, quality = 1.00: HG2 LYS 17 + HE2 LYS 17 OK 96 97 100 99 2.2-3.7 3.9=53, 1.8/1377=32...(40) * HG2 LYS 17 + HE3 LYS 17 OK 79 100 80 99 2.0-3.9 3.9=53, 1.8/1378=35...(37) HG3 LYS 65 + HE2 LYS 65 OK 35 43 85 98 2.0-4.1 3.8=62, ~2991=20...(36) HG3 LYS 65 + HE3 LYS 65 OK 31 35 90 97 2.0-4.0 3.8=62, ~2981=18...(35) HD3 LYS 68 - HE2 LYS 65 far 3 63 5 - 3.7-8.3 HD3 LYS 68 - HE3 LYS 65 far 0 53 0 - 4.4-8.7 HD2 LYS 68 - HE2 LYS 65 far 0 62 0 - 5.1-9.9 HD2 LYS 68 - HE3 LYS 65 far 0 52 0 - 5.8-10.3 QG2 THR 83 - HE3 LYS 17 far 0 68 0 - 6.9-18.2 HB3 LEU 23 - HE2 LYS 17 far 0 75 0 - 7.3-12.9 QG2 THR 83 - HE2 LYS 17 far 0 63 0 - 7.6-18.1 QD1 LEU 34 - HE2 LYS 65 far 0 48 0 - 7.7-11.4 QD1 LEU 34 - HE3 LYS 65 far 0 40 0 - 7.7-11.7 HB3 LEU 23 - HE3 LYS 17 far 0 81 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1414 from cnoeabs.peaks (1.27, 2.86, 41.78 ppm; 3.10 A): 4 out of 8 assignments used, quality = 1.00: * HG3 LYS 17 + HE3 LYS 17 OK 93 100 95 98 2.4-3.8 3.9=48, 1377/1.8=31...(38) HG3 LYS 17 + HE2 LYS 17 OK 72 97 75 98 2.1-4.0 3.9=48, 1378/1.8=33...(40) HG3 LYS 65 + HE2 LYS 65 OK 56 68 85 97 2.0-4.1 3.8=57, 2956/1.8=23...(36) HG3 LYS 65 + HE3 LYS 65 OK 50 58 90 97 2.0-4.0 3.8=57, 2956/1.8=23...(35) HB3 LYS 68 - HE2 LYS 65 far 0 48 0 - 5.0-9.2 HB3 LYS 68 - HE3 LYS 65 far 0 40 0 - 6.1-9.5 HB3 LEU 23 - HE2 LYS 17 far 0 92 0 - 7.3-12.9 HB3 LEU 23 - HE3 LYS 17 far 0 97 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 1415 from cnoeabs.peaks (1.51, 2.86, 41.78 ppm; 2.86 A): 4 out of 18 assignments used, quality = 1.00: HD3 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.3-3.0 3.0=90, 3.0/1404=21...(26) * HD2 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.3-3.0 3.0=90, 3.0/1404=21...(26) HD3 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.2-3.0 3.0=90, 3.0/1377=19...(29) HD2 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.5-3.0 3.0=90, 3.0/1377=19...(28) HD3 LYS 64 - HE3 LYS 65 far 0 50 0 - 4.5-9.9 HD3 LYS 64 - HE2 LYS 65 far 0 60 0 - 4.6-8.8 HB3 LEU 87 - HE3 LYS 17 far 0 76 0 - 6.1-31.8 QB ALA 72 - HE2 LYS 17 far 0 85 0 - 7.3-12.1 HB3 LEU 87 - HE2 LYS 17 far 0 71 0 - 7.7-31.9 HB3 LYS 26 - HE2 LYS 17 far 0 94 0 - 8.2-13.9 HB3 LYS 26 - HE3 LYS 17 far 0 98 0 - 8.4-14.0 QB ALA 72 - HE3 LYS 17 far 0 90 0 - 8.7-12.1 QB ALA 72 - HE2 LYS 65 far 0 58 0 - 8.8-12.1 QB ALA 71 - HE2 LYS 65 far 0 65 0 - 8.8-12.0 QB ALA 72 - HE3 LYS 65 far 0 49 0 - 9.5-12.2 QB ALA 71 - HE3 LYS 65 far 0 54 0 - 9.7-12.0 HB2 LEU 85 - HE3 LYS 17 far 0 100 0 - 9.7-30.1 HB2 LEU 85 - HE2 LYS 17 far 0 97 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 1416 from cnoeabs.peaks (1.51, 2.86, 41.78 ppm; 2.86 A): 4 out of 18 assignments used, quality = 1.00: * HD3 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.3-3.0 3.0=90, 3.0/1404=21...(26) HD2 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.3-3.0 3.0=90, 3.0/1404=21...(26) HD3 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.2-3.0 3.0=90, 3.0/1377=19...(29) HD2 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.5-3.0 3.0=90, 3.0/1377=19...(28) HD3 LYS 64 - HE3 LYS 65 far 0 50 0 - 4.5-9.9 HD3 LYS 64 - HE2 LYS 65 far 0 60 0 - 4.6-8.8 HB3 LEU 87 - HE3 LYS 17 far 0 76 0 - 6.1-31.8 QB ALA 72 - HE2 LYS 17 far 0 85 0 - 7.3-12.1 HB3 LEU 87 - HE2 LYS 17 far 0 71 0 - 7.7-31.9 HB3 LYS 26 - HE2 LYS 17 far 0 94 0 - 8.2-13.9 HB3 LYS 26 - HE3 LYS 17 far 0 98 0 - 8.4-14.0 QB ALA 72 - HE3 LYS 17 far 0 90 0 - 8.7-12.1 QB ALA 72 - HE2 LYS 65 far 0 58 0 - 8.8-12.1 QB ALA 71 - HE2 LYS 65 far 0 65 0 - 8.8-12.0 QB ALA 72 - HE3 LYS 65 far 0 49 0 - 9.5-12.2 QB ALA 71 - HE3 LYS 65 far 0 54 0 - 9.7-12.0 HB2 LEU 85 - HE3 LYS 17 far 0 100 0 - 9.7-30.1 HB2 LEU 85 - HE2 LYS 17 far 0 97 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 1417 from cnoeabs.peaks (2.85, 2.86, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 17 + HE3 LYS 17 OK 97 97 - 100 HE2 LYS 17 + HE2 LYS 17 OK 97 97 - 100 Reference assignment not found: HE2 LYS 17 - HE3 LYS 17 Peak 1418 from cnoeabs.peaks (2.86, 2.86, 41.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 17 + HE3 LYS 17 OK 100 100 - 100 HE2 LYS 17 + HE2 LYS 17 OK 93 93 - 100 HE2 LYS 65 + HE2 LYS 65 OK 43 43 - 100 HE3 LYS 65 + HE3 LYS 65 OK 29 29 - 100 Peak 1419 from cnoeabs.peaks (8.78, 4.85, 50.95 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 18 + HA ASN 18 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1420 from cnoeabs.peaks (4.85, 4.85, 50.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 18 + HA ASN 18 OK 100 100 - 100 Peak 1421 from cnoeabs.peaks (2.86, 4.85, 50.95 ppm; 3.63 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ASN 18 + HA ASN 18 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 ASN 18 + HA ASN 18 OK 100 100 100 100 2.9-3.0 3.0=100 HE2 LYS 17 - HA ASN 18 far 0 95 0 - 6.5-9.3 HE3 LYS 17 - HA ASN 18 far 0 100 0 - 7.1-9.6 HE2 LYS 65 - HA ASN 18 far 0 78 0 - 8.4-13.0 HE3 LYS 65 - HA ASN 18 far 0 68 0 - 8.7-12.6 HB3 ASN 24 - HA ASN 18 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1422 from cnoeabs.peaks (2.86, 4.85, 50.95 ppm; 3.63 A): 2 out of 7 assignments used, quality = 1.00: HB2 ASN 18 + HA ASN 18 OK 100 100 100 100 2.4-2.8 3.0=100 * HB3 ASN 18 + HA ASN 18 OK 100 100 100 100 2.9-3.0 3.0=100 HE2 LYS 17 - HA ASN 18 far 0 93 0 - 6.5-9.3 HE3 LYS 17 - HA ASN 18 far 0 100 0 - 7.1-9.6 HE2 LYS 65 - HA ASN 18 far 0 81 0 - 8.4-13.0 HE3 LYS 65 - HA ASN 18 far 0 71 0 - 8.7-12.6 HB3 ASN 24 - HA ASN 18 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1425 from cnoeabs.peaks (8.78, 2.86, 38.54 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: H ASN 18 + HB3 ASN 18 OK 98 100 100 98 2.6-4.0 3.9=91, 562/1.8=40...(11) * H ASN 18 + HB2 ASN 18 OK 98 100 100 98 2.1-4.0 3.9=91, 563/1.8=40...(11) H ASN 18 - HB3 ASN 24 far 0 90 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1426 from cnoeabs.peaks (4.85, 2.86, 38.54 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * HA ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.4-2.8 3.0=100 HA ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASN 18 - HB3 ASN 24 far 0 90 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1427 from cnoeabs.peaks (2.86, 2.86, 38.54 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASN 18 + HB2 ASN 18 OK 100 100 - 100 HB3 ASN 18 + HB3 ASN 18 OK 100 100 - 100 HB3 ASN 24 + HB3 ASN 24 OK 90 90 - 100 HB2 ASN 90 + HB2 ASN 90 OK 35 35 - 100 Peak 1428 from cnoeabs.peaks (2.86, 2.86, 38.54 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ASN 18 + HB3 ASN 18 OK 100 100 - 100 HB2 ASN 18 + HB2 ASN 18 OK 100 100 - 100 HB3 ASN 24 + HB3 ASN 24 OK 90 90 - 100 HB2 ASN 90 + HB2 ASN 90 OK 34 34 - 100 Reference assignment not found: HB3 ASN 18 - HB2 ASN 18 Peak 1429 from cnoeabs.peaks (7.92, 2.86, 38.54 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HD21 ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HD21 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HD21 ASN 18 - HB3 ASN 24 far 0 90 0 - 7.1-11.4 H HIS 15 - HB2 ASN 18 far 0 96 0 - 7.9-11.2 H HIS 15 - HB2 ASN 90 far 0 58 0 - 8.4-30.2 H HIS 15 - HB3 ASN 18 far 0 96 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (7.12, 2.86, 38.54 ppm; 4.02 A): 4 out of 6 assignments used, quality = 1.00: * HD22 ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 HD22 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.2-3.9 3.5=100 H MET 21 + HB3 ASN 18 OK 98 100 100 98 2.5-3.1 4429=50, 1534/4436=47...(14) H MET 21 + HB2 ASN 18 OK 85 100 95 90 3.5-4.6 4429=43, 4429/1.8=40...(9) H MET 21 - HB3 ASN 24 far 0 90 0 - 4.8-4.9 HD22 ASN 18 - HB3 ASN 24 far 0 90 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1431 from cnoeabs.peaks (8.78, 2.86, 38.54 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 18 + HB3 ASN 18 OK 98 100 100 98 2.6-4.0 3.9=91, 562/1.8=40...(11) H ASN 18 + HB2 ASN 18 OK 98 100 100 98 2.1-4.0 3.9=91, 563/1.8=40...(11) H ASN 18 - HB3 ASN 24 far 0 90 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1432 from cnoeabs.peaks (4.85, 2.86, 38.54 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HA ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.4-2.8 3.0=100 * HA ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.9-3.0 3.0=100 HA ASN 18 - HB3 ASN 24 far 0 90 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1433 from cnoeabs.peaks (2.86, 2.86, 38.54 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HB3 ASN 18 + HB3 ASN 18 OK 100 100 - 100 HB2 ASN 18 + HB2 ASN 18 OK 100 100 - 100 HB3 ASN 24 + HB3 ASN 24 OK 90 90 - 100 HB2 ASN 90 + HB2 ASN 90 OK 34 34 - 100 Reference assignment not found: HB2 ASN 18 - HB3 ASN 18 Peak 1434 from cnoeabs.peaks (2.86, 2.86, 38.54 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASN 18 + HB3 ASN 18 OK 100 100 - 100 HB2 ASN 18 + HB2 ASN 18 OK 100 100 - 100 HB3 ASN 24 + HB3 ASN 24 OK 89 89 - 100 HB2 ASN 90 + HB2 ASN 90 OK 32 32 - 100 Peak 1435 from cnoeabs.peaks (7.92, 2.86, 38.54 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HD21 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HD21 ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.1-4.0 3.5=100 HD21 ASN 18 - HB3 ASN 24 far 0 90 0 - 7.1-11.4 H HIS 15 - HB2 ASN 18 far 0 96 0 - 7.9-11.2 H HIS 15 - HB2 ASN 90 far 0 55 0 - 8.4-30.2 H HIS 15 - HB3 ASN 18 far 0 96 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 1436 from cnoeabs.peaks (7.12, 2.86, 38.54 ppm; 4.02 A): 4 out of 6 assignments used, quality = 1.00: * HD22 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.2-3.9 3.5=100 HD22 ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 H MET 21 + HB3 ASN 18 OK 98 100 100 98 2.5-3.1 4429=51, 1534/4436=47...(14) H MET 21 + HB2 ASN 18 OK 85 100 95 90 3.5-4.6 4429=43, 4429/1.8=40...(9) H MET 21 - HB3 ASN 24 far 0 90 0 - 4.8-4.9 HD22 ASN 18 - HB3 ASN 24 far 0 90 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (3.99, 4.02, 50.75 ppm; 4.31 A increased from 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + HD2 PRO 19 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 16 - HD2 PRO 19 far 0 92 0 - 5.1-9.6 HA ALA 72 - HD2 PRO 19 far 0 68 0 - 7.9-8.5 HA ALA 71 - HD2 PRO 19 far 0 81 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1438 from cnoeabs.peaks (1.98, 4.02, 50.75 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: * HB2 PRO 19 + HD2 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PRO 19 + HD2 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 PRO 19 + HD2 PRO 19 OK 83 83 100 100 2.3-3.0 2.3=100 HE3 LYS 68 - HD2 PRO 19 far 0 99 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1439 from cnoeabs.peaks (1.98, 4.02, 50.75 ppm; 3.85 A): 3 out of 4 assignments used, quality = 1.00: * HB3 PRO 19 + HD2 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 19 + HD2 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 PRO 19 + HD2 PRO 19 OK 73 73 100 100 2.3-3.0 2.3=100 HE3 LYS 68 - HD2 PRO 19 far 0 100 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1440 from cnoeabs.peaks (1.96, 4.02, 50.75 ppm; 3.85 A): 4 out of 9 assignments used, quality = 1.00: * HG2 PRO 19 + HD2 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 19 + HD2 PRO 19 OK 83 83 100 100 3.9-4.0 3.0=100 HB3 PRO 19 + HD2 PRO 19 OK 73 73 100 100 3.0-3.9 3.0=100 HB VAL 20 + HD2 PRO 19 OK 46 78 75 78 4.1-5.7 4.0/57=41, ~1503=18...(9) HB3 GLU 22 - HD2 PRO 19 far 0 89 0 - 5.9-7.5 HB2 LEU 76 - HD2 PRO 19 far 0 93 0 - 7.2-8.4 HE3 LYS 68 - HD2 PRO 19 far 0 65 0 - 8.1-11.2 HG3 PRO 84 - HD2 PRO 19 far 0 97 0 - 9.8-23.1 QE MET 48 - HD2 PRO 19 far 0 60 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1441 from cnoeabs.peaks (1.87, 4.02, 50.75 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 19 + HD2 PRO 19 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 MET 11 - HD2 PRO 19 poor 14 71 20 - 3.2-9.4 HB2 MET 11 - HD2 PRO 19 far 10 65 15 - 3.7-9.6 HB2 GLU 22 - HD2 PRO 19 far 0 71 0 - 5.2-7.6 HB VAL 66 - HD2 PRO 19 far 0 71 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1442 from cnoeabs.peaks (4.02, 4.02, 50.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 19 + HD2 PRO 19 OK 100 100 - 100 Peak 1443 from cnoeabs.peaks (3.79, 4.02, 50.75 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 19 + HD2 PRO 19 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 67 - HD2 PRO 19 far 0 98 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1444 from cnoeabs.peaks (3.99, 3.79, 50.75 ppm; 4.15 A increased from 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + HD3 PRO 19 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 16 - HD3 PRO 19 far 5 92 5 - 4.4-8.9 HA ALA 72 - HD3 PRO 19 far 0 68 0 - 8.1-8.6 HA ALA 71 - HD3 PRO 19 far 0 81 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1445 from cnoeabs.peaks (1.98, 3.79, 50.75 ppm; 3.17 A): 3 out of 6 assignments used, quality = 0.98: HG2 PRO 19 + HD3 PRO 19 OK 83 83 100 100 2.3-3.0 2.3=100 HB3 PRO 19 + HD3 PRO 19 OK 75 100 75 100 3.0-3.9 3.0=100 HG2 PRO 84 + HD2 PRO 84 OK 60 60 100 100 2.3-3.0 2.3=100 ! HB2 PRO 19 - HD3 PRO 19 far 0 100 0 - 3.9-4.0 HB3 PRO 81 - HD2 PRO 84 far 0 68 0 - 6.8-9.4 HE3 LYS 68 - HD3 PRO 19 far 0 99 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (1.98, 3.79, 50.75 ppm; 3.17 A): 3 out of 6 assignments used, quality = 0.98: * HB3 PRO 19 + HD3 PRO 19 OK 75 100 75 100 3.0-3.9 3.0=100 HG2 PRO 19 + HD3 PRO 19 OK 73 73 100 100 2.3-3.0 2.3=100 HG2 PRO 84 + HD2 PRO 84 OK 66 66 100 100 2.3-3.0 2.3=100 HB2 PRO 19 - HD3 PRO 19 far 0 100 0 - 3.9-4.0 HB3 PRO 81 - HD2 PRO 84 far 0 63 0 - 6.8-9.4 HE3 LYS 68 - HD3 PRO 19 far 0 100 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (1.96, 3.79, 50.75 ppm; 3.16 A): 3 out of 13 assignments used, quality = 1.00: * HG2 PRO 19 + HD3 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 84 + HD2 PRO 84 OK 67 67 100 100 2.3-3.0 2.3=100 HB3 PRO 19 + HD3 PRO 19 OK 55 73 75 100 3.0-3.9 3.0=100 HB2 PRO 19 - HD3 PRO 19 far 0 83 0 - 3.9-4.0 HB VAL 20 - HD3 PRO 19 far 0 78 0 - 4.1-5.8 HB3 GLU 22 - HD3 PRO 19 far 0 89 0 - 5.6-7.2 HB3 PRO 81 - HD2 PRO 84 far 0 68 0 - 6.8-9.4 HB2 LEU 76 - HD3 PRO 19 far 0 93 0 - 7.0-8.3 HE3 LYS 68 - HD3 PRO 19 far 0 65 0 - 8.2-11.7 HB3 GLU 22 - HD2 PRO 84 far 0 59 0 - 9.1-18.6 HB2 LEU 76 - HD2 PRO 84 far 0 63 0 - 9.3-14.9 HG3 PRO 84 - HD3 PRO 19 far 0 97 0 - 9.8-22.2 QE MET 48 - HD3 PRO 19 far 0 60 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1448 from cnoeabs.peaks (1.87, 3.79, 50.75 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 19 + HD3 PRO 19 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 84 + HD2 PRO 84 OK 65 65 100 100 3.0-3.9 3.0=100 HB3 MET 11 - HD3 PRO 19 far 4 71 5 - 3.3-8.7 HB2 MET 11 - HD3 PRO 19 far 0 65 0 - 4.6-9.0 HB2 GLU 22 - HD3 PRO 19 far 0 71 0 - 5.2-7.0 HG2 PRO 81 - HD2 PRO 84 far 0 71 0 - 6.8-9.6 HB VAL 66 - HD3 PRO 19 far 0 71 0 - 9.0-10.6 HB2 GLU 22 - HD2 PRO 84 far 0 44 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 1449 from cnoeabs.peaks (4.02, 3.79, 50.75 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 19 + HD3 PRO 19 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1450 from cnoeabs.peaks (3.79, 3.79, 50.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 19 + HD3 PRO 19 OK 100 100 - 100 HD2 PRO 84 + HD2 PRO 84 OK 46 46 - 100 Peak 1451 from cnoeabs.peaks (3.99, 3.99, 64.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 19 + HA PRO 19 OK 100 100 - 100 Peak 1452 from cnoeabs.peaks (1.98, 3.99, 64.88 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 19 + HA PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 19 + HA PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 19 - HA PRO 19 far 0 83 0 - 3.9-3.9 HB2 GLU 25 - HA PRO 19 far 0 95 0 - 7.6-8.2 HB2 GLU 77 - HA PRO 19 far 0 81 0 - 9.7-10.9 HE3 LYS 68 - HA PRO 19 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1453 from cnoeabs.peaks (1.98, 3.99, 64.88 ppm; 3.14 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 19 + HA PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 19 + HA PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 19 - HA PRO 19 far 0 73 0 - 3.9-3.9 HB2 GLU 25 - HA PRO 19 far 0 98 0 - 7.6-8.2 HB2 GLU 77 - HA PRO 19 far 0 71 0 - 9.7-10.9 HE3 LYS 68 - HA PRO 19 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.96, 3.99, 64.88 ppm; 3.19 A): 2 out of 9 assignments used, quality = 0.95: HB2 PRO 19 + HA PRO 19 OK 83 83 100 100 2.7-2.7 2.3=100 HB3 PRO 19 + HA PRO 19 OK 73 73 100 100 2.3-2.3 2.3=100 HB3 GLU 22 - HA PRO 19 far 4 89 5 - 3.1-4.2 ! HG2 PRO 19 - HA PRO 19 far 0 100 0 - 3.9-3.9 HB2 LEU 76 - HA PRO 19 far 0 93 0 - 5.0-5.5 HB VAL 20 - HA PRO 19 far 0 78 0 - 5.6-5.6 HG3 PRO 84 - HA PRO 19 far 0 97 0 - 9.3-20.7 HB2 GLU 77 - HA PRO 19 far 0 100 0 - 9.7-10.9 HE3 LYS 68 - HA PRO 19 far 0 65 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1455 from cnoeabs.peaks (1.87, 3.99, 64.88 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.99: * HG3 PRO 19 + HA PRO 19 OK 97 100 100 97 4.0-4.0 3.8=88, 56/3.5=45...(4) HB2 GLU 22 + HA PRO 19 OK 70 71 100 99 2.3-4.3 1.8/4146=64, 4144=61...(10) HB3 MET 11 - HA PRO 19 far 0 71 0 - 6.4-12.0 HB2 MET 11 - HA PRO 19 far 0 65 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 1456 from cnoeabs.peaks (4.02, 3.99, 64.88 ppm; 2.92 A): 0 out of 1 assignment used, quality = 0.00: ! HD2 PRO 19 - HA PRO 19 far 0 100 0 - 3.6-4.1 Violated in 20 structures by 1.05 A. Peak 1457 from cnoeabs.peaks (3.79, 3.99, 64.88 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 19 + HA PRO 19 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1458 from cnoeabs.peaks (3.99, 1.98, 32.46 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 19 + HB2 PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 19 + HB3 PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 72 - HB2 PRO 19 far 0 68 0 - 4.5-4.7 HA ALA 72 - HB3 PRO 19 far 0 67 0 - 6.0-6.3 HA3 GLY 16 - HB3 PRO 19 far 0 91 0 - 6.2-11.0 HA ALA 71 - HB2 PRO 19 far 0 81 0 - 6.9-7.3 HA3 GLY 16 - HB2 PRO 19 far 0 92 0 - 7.7-12.3 HA ALA 71 - HB3 PRO 19 far 0 80 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 1459 from cnoeabs.peaks (1.98, 1.98, 32.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 19 + HB2 PRO 19 OK 100 100 - 100 HB3 PRO 19 + HB3 PRO 19 OK 100 100 - 100 Peak 1460 from cnoeabs.peaks (1.98, 1.98, 32.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 19 + HB3 PRO 19 OK 100 100 - 100 HB2 PRO 19 + HB2 PRO 19 OK 100 100 - 100 Reference assignment not found: HB3 PRO 19 - HB2 PRO 19 Peak 1461 from cnoeabs.peaks (1.96, 1.98, 32.46 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: HB2 PRO 19 + HB2 PRO 19 OK 83 83 - 100 HB3 PRO 19 + HB3 PRO 19 OK 73 73 - 100 Reference assignment not found: HG2 PRO 19 - HB2 PRO 19 Peak 1462 from cnoeabs.peaks (1.87, 1.98, 32.46 ppm; 2.95 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 19 + HB2 PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HG3 PRO 19 + HB3 PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLU 22 - HB3 PRO 19 far 0 70 0 - 4.5-6.3 HB2 GLU 22 - HB2 PRO 19 far 0 71 0 - 4.9-6.9 HB3 MET 11 - HB3 PRO 19 far 0 70 0 - 4.9-10.6 HB3 MET 11 - HB2 PRO 19 far 0 71 0 - 5.3-11.5 HB2 MET 11 - HB3 PRO 19 far 0 65 0 - 6.6-11.0 HB2 MET 11 - HB2 PRO 19 far 0 65 0 - 6.8-12.0 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (4.02, 1.98, 32.46 ppm; 3.93 A increased from 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 19 + HB2 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 19 + HB3 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1464 from cnoeabs.peaks (3.79, 1.98, 32.46 ppm; 4.31 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 19 + HB2 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 19 + HB3 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 67 - HB2 PRO 19 far 0 98 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1465 from cnoeabs.peaks (3.99, 1.98, 32.46 ppm; 3.45 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 19 + HB3 PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 19 + HB2 PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 72 - HB2 PRO 19 far 0 67 0 - 4.5-4.7 HA ALA 72 - HB3 PRO 19 far 0 68 0 - 6.0-6.3 HA3 GLY 16 - HB3 PRO 19 far 0 92 0 - 6.2-11.0 HA ALA 71 - HB2 PRO 19 far 0 80 0 - 6.9-7.3 HA3 GLY 16 - HB2 PRO 19 far 0 91 0 - 7.7-12.3 HA ALA 71 - HB3 PRO 19 far 0 81 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 1466 from cnoeabs.peaks (1.98, 1.98, 32.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB3 PRO 19 + HB3 PRO 19 OK 100 100 - 100 HB2 PRO 19 + HB2 PRO 19 OK 100 100 - 100 Reference assignment not found: HB2 PRO 19 - HB3 PRO 19 Peak 1467 from cnoeabs.peaks (1.98, 1.98, 32.46 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 19 + HB3 PRO 19 OK 100 100 - 100 HB2 PRO 19 + HB2 PRO 19 OK 100 100 - 100 Peak 1468 from cnoeabs.peaks (1.96, 1.98, 32.46 ppm; diagonal): 2 out of 2 assignments used, quality = 0.95: HB2 PRO 19 + HB2 PRO 19 OK 82 82 - 100 HB3 PRO 19 + HB3 PRO 19 OK 73 73 - 100 Reference assignment not found: HG2 PRO 19 - HB3 PRO 19 Peak 1469 from cnoeabs.peaks (1.87, 1.98, 32.46 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 19 + HB3 PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 19 + HB2 PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 22 - HB3 PRO 19 far 0 71 0 - 4.5-6.3 HB2 GLU 22 - HB2 PRO 19 far 0 70 0 - 4.9-6.9 HB3 MET 11 - HB3 PRO 19 far 0 71 0 - 4.9-10.6 HB3 MET 11 - HB2 PRO 19 far 0 70 0 - 5.3-11.5 HB2 MET 11 - HB3 PRO 19 far 0 65 0 - 6.6-11.0 HB2 MET 11 - HB2 PRO 19 far 0 65 0 - 6.8-12.0 Violated in 0 structures by 0.00 A. Peak 1470 from cnoeabs.peaks (4.02, 1.98, 32.46 ppm; 3.95 A increased from 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 19 + HB3 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 19 + HB2 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1471 from cnoeabs.peaks (3.79, 1.98, 32.46 ppm; 4.35 A): 2 out of 3 assignments used, quality = 1.00: * HD3 PRO 19 + HB3 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 19 + HB2 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 HA ALA 67 - HB2 PRO 19 far 0 98 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1472 from cnoeabs.peaks (3.99, 1.96, 28.00 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + HG2 PRO 19 OK 100 100 100 100 3.9-3.9 3.8=100 HA ALA 72 - HG2 PRO 19 far 0 68 0 - 5.7-6.2 HA ALA 71 - HG2 PRO 19 far 0 81 0 - 7.2-7.6 HA3 GLY 16 - HG2 PRO 19 far 0 92 0 - 7.3-11.7 Violated in 0 structures by 0.00 A. Peak 1473 from cnoeabs.peaks (1.98, 1.96, 28.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.83: HG2 PRO 19 + HG2 PRO 19 OK 83 83 - 100 Reference assignment not found: HB2 PRO 19 - HG2 PRO 19 Peak 1474 from cnoeabs.peaks (1.98, 1.96, 28.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HG2 PRO 19 + HG2 PRO 19 OK 73 73 - 100 Reference assignment not found: HB3 PRO 19 - HG2 PRO 19 Peak 1475 from cnoeabs.peaks (1.96, 1.96, 28.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 19 + HG2 PRO 19 OK 100 100 - 100 Peak 1476 from cnoeabs.peaks (1.87, 1.96, 28.00 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 19 + HG2 PRO 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 11 - HG2 PRO 19 far 0 71 0 - 3.5-10.2 HB2 MET 11 - HG2 PRO 19 far 0 65 0 - 4.7-10.6 HB2 GLU 22 - HG2 PRO 19 far 0 71 0 - 5.8-8.0 HB VAL 66 - HG2 PRO 19 far 0 71 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1477 from cnoeabs.peaks (4.02, 1.96, 28.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 19 + HG2 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1478 from cnoeabs.peaks (3.79, 1.96, 28.00 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 19 + HG2 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HA ALA 67 - HG2 PRO 19 far 0 98 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 1479 from cnoeabs.peaks (3.99, 1.87, 28.00 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + HG3 PRO 19 OK 100 100 100 100 4.0-4.0 3.8=100 HA3 GLY 16 - HG3 PRO 19 far 0 92 0 - 6.3-11.1 HA ALA 72 - HG3 PRO 19 far 0 68 0 - 6.5-6.8 HA ALA 71 - HG3 PRO 19 far 0 81 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1480 from cnoeabs.peaks (1.98, 1.87, 28.00 ppm; 2.82 A): 3 out of 5 assignments used, quality = 1.00: * HB2 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 19 + HG3 PRO 19 OK 83 83 100 100 1.8-1.8 1.8=100 HB2 GLU 77 - HG3 PRO 19 far 0 81 0 - 9.0-10.2 HE3 LYS 68 - HG3 PRO 19 far 0 99 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1481 from cnoeabs.peaks (1.98, 1.87, 28.00 ppm; 2.82 A): 3 out of 5 assignments used, quality = 1.00: * HB3 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 19 + HG3 PRO 19 OK 73 73 100 100 1.8-1.8 1.8=100 HB2 GLU 77 - HG3 PRO 19 far 0 71 0 - 9.0-10.2 HE3 LYS 68 - HG3 PRO 19 far 0 100 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1482 from cnoeabs.peaks (1.96, 1.87, 28.00 ppm; 2.76 A): 3 out of 8 assignments used, quality = 1.00: * HG2 PRO 19 + HG3 PRO 19 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 19 + HG3 PRO 19 OK 83 83 100 100 2.7-2.7 2.3=100 HB3 PRO 19 + HG3 PRO 19 OK 73 73 100 100 2.3-2.3 2.3=100 HB VAL 20 - HG3 PRO 19 far 0 78 0 - 5.6-5.9 HB2 LEU 76 - HG3 PRO 19 far 0 93 0 - 5.9-6.5 HB3 GLU 22 - HG3 PRO 19 far 0 89 0 - 6.8-8.1 HB2 GLU 77 - HG3 PRO 19 far 0 100 0 - 9.0-10.2 HE3 LYS 68 - HG3 PRO 19 far 0 65 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1483 from cnoeabs.peaks (1.87, 1.87, 28.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 19 + HG3 PRO 19 OK 100 100 - 100 Peak 1484 from cnoeabs.peaks (4.02, 1.87, 28.00 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1485 from cnoeabs.peaks (3.79, 1.87, 28.00 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.3-2.7 2.3=100 HA ALA 67 - HG3 PRO 19 far 0 98 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1486 from cnoeabs.peaks (7.59, 3.38, 65.78 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + HA VAL 20 OK 100 100 100 100 2.7-2.8 3.0=100 H LYS 17 - HA VAL 20 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1487 from cnoeabs.peaks (3.38, 3.38, 65.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + HA VAL 20 OK 100 100 - 100 Peak 1488 from cnoeabs.peaks (1.94, 3.38, 65.78 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 20 + HA VAL 20 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 19 + HA VAL 20 OK 75 78 100 96 4.1-4.1 ~56=30, 4380/5682=29...(17) HB3 GLU 22 - HA VAL 20 far 0 100 0 - 6.5-7.7 QE MET 48 - HA VAL 20 far 0 99 0 - 7.5-7.9 HB2 LEU 76 - HA VAL 20 far 0 99 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 1489 from cnoeabs.peaks (0.74, 3.38, 65.78 ppm; 2.76 A): 2 out of 5 assignments used, quality = 0.99: * QG1 VAL 20 + HA VAL 20 OK 96 100 100 96 2.6-2.7 3.2=64, 62/3.5=29...(14) QG2 VAL 20 + HA VAL 20 OK 85 90 100 95 2.0-2.1 3.2=64, 569/3.0=42...(12) QD1 LEU 30 - HA VAL 20 far 0 73 0 - 5.1-5.7 QD1 LEU 12 - HA VAL 20 far 0 100 0 - 7.4-10.2 HG2 LYS 26 - HA VAL 20 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1490 from cnoeabs.peaks (0.73, 3.38, 65.78 ppm; 2.77 A): 2 out of 5 assignments used, quality = 0.99: * QG2 VAL 20 + HA VAL 20 OK 96 100 100 96 2.0-2.1 3.2=65, 570/3.0=43...(12) QG1 VAL 20 + HA VAL 20 OK 86 90 100 96 2.6-2.7 3.2=65, 63/3.5=29...(13) QD2 LEU 76 - HA VAL 20 far 0 93 0 - 6.4-6.8 QD1 LEU 12 - HA VAL 20 far 0 90 0 - 7.4-10.2 HG2 LYS 26 - HA VAL 20 far 0 87 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1491 from cnoeabs.peaks (7.59, 1.94, 31.44 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: * H VAL 20 + HB VAL 20 OK 99 100 100 99 2.2-2.3 570/2.1=73, 568=59...(13) H LYS 17 - HB VAL 20 far 0 100 0 - 8.7-9.9 HD21 ASN 63 - HB VAL 20 far 0 97 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1492 from cnoeabs.peaks (3.38, 1.94, 31.44 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + HB VAL 20 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1493 from cnoeabs.peaks (1.94, 1.94, 31.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 20 + HB VAL 20 OK 100 100 - 100 HB2 GLN 58 + HB2 GLN 58 OK 43 43 - 100 Peak 1494 from cnoeabs.peaks (0.74, 1.94, 31.44 ppm; 2.75 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 20 + HB VAL 20 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 20 + HB VAL 20 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 12 - HB VAL 20 far 0 100 0 - 5.9-8.9 QD1 LEU 30 - HB VAL 20 far 0 73 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 1495 from cnoeabs.peaks (0.73, 1.94, 31.44 ppm; 2.77 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 20 + HB VAL 20 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 20 + HB VAL 20 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 12 - HB VAL 20 far 0 90 0 - 5.9-8.9 QD2 LEU 76 - HB VAL 20 far 0 93 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 1496 from cnoeabs.peaks (7.59, 0.74, 20.54 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 20 + QG1 VAL 20 OK 100 100 100 100 3.6-3.7 570/2.1=92, 4.0=90...(17) HD21 ASN 63 - QG1 VAL 20 far 0 97 0 - 8.4-11.5 H LYS 17 - QG1 VAL 20 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1497 from cnoeabs.peaks (3.38, 0.74, 20.54 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + QG1 VAL 20 OK 100 100 100 100 2.6-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 1498 from cnoeabs.peaks (1.94, 0.74, 20.54 ppm; 2.96 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 20 + QG1 VAL 20 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 19 - QG1 VAL 20 far 0 78 0 - 5.1-5.3 QE MET 48 - QG1 VAL 20 far 0 99 0 - 5.5-6.0 HB3 GLU 22 - QG1 VAL 20 far 0 100 0 - 6.4-7.4 HB2 LEU 76 - QG1 VAL 20 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 1499 from cnoeabs.peaks (0.74, 0.74, 20.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 20 + QG1 VAL 20 OK 100 100 - 100 Peak 1500 from cnoeabs.peaks (0.73, 0.74, 20.54 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: QG1 VAL 20 + QG1 VAL 20 OK 90 90 - 100 Reference assignment not found: QG2 VAL 20 - QG1 VAL 20 Peak 1501 from cnoeabs.peaks (7.59, 0.73, 22.47 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 20 + QG2 VAL 20 OK 100 100 100 100 2.7-2.9 570=100, 1491/2.1=65...(17) HD21 ASN 63 - QG2 VAL 20 far 0 97 0 - 7.2-10.1 H LYS 17 - QG2 VAL 20 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1502 from cnoeabs.peaks (3.38, 0.73, 22.47 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + QG2 VAL 20 OK 100 100 100 100 2.0-2.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 1503 from cnoeabs.peaks (1.94, 0.73, 22.47 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: * HB VAL 20 + QG2 VAL 20 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 19 + QG2 VAL 20 OK 60 78 100 77 3.2-3.5 4.9/570=23, 4380/5674=22...(16) QE MET 48 - QG2 VAL 20 far 0 99 0 - 4.8-5.1 HB3 GLU 22 - QG2 VAL 20 far 0 100 0 - 7.0-8.2 HB2 LEU 76 - QG2 VAL 20 far 0 99 0 - 7.7-8.1 HG3 GLU 49 - QG2 VAL 20 far 0 97 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1504 from cnoeabs.peaks (0.74, 0.73, 22.47 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 20 + QG2 VAL 20 OK 90 90 - 100 Reference assignment not found: QG1 VAL 20 - QG2 VAL 20 Peak 1505 from cnoeabs.peaks (0.73, 0.73, 22.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 20 + QG2 VAL 20 OK 100 100 - 100 Peak 1506 from cnoeabs.peaks (7.12, 4.14, 57.74 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HA MET 21 OK 100 100 100 100 2.8-2.9 3.0=100 HD22 ASN 18 - HA MET 21 far 0 100 0 - 5.2-8.0 Violated in 0 structures by 0.00 A. Peak 1507 from cnoeabs.peaks (4.14, 4.14, 57.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + HA MET 21 OK 100 100 - 100 Peak 1508 from cnoeabs.peaks (2.06, 4.14, 57.74 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 21 + HA MET 21 OK 100 100 100 100 2.3-2.4 3.0=100 QE MET 21 - HA MET 21 far 0 100 0 - 4.4-4.8 HG2 GLU 22 - HA MET 21 far 0 98 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 1509 from cnoeabs.peaks (2.15, 4.14, 57.74 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 21 + HA MET 21 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1510 from cnoeabs.peaks (2.63, 4.14, 57.74 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + HA MET 21 OK 100 100 100 100 3.3-3.4 1528=100, 1.8/1535=83...(21) Violated in 0 structures by 0.00 A. Peak 1511 from cnoeabs.peaks (2.46, 4.14, 57.74 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 21 + HA MET 21 OK 100 100 100 100 2.5-2.7 1535=100, 1.8/1528=80...(22) HG3 GLU 25 - HA MET 21 far 0 96 0 - 4.6-7.1 Violated in 0 structures by 0.00 A. Peak 1512 from cnoeabs.peaks (2.06, 4.14, 57.74 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 21 + HA MET 21 OK 100 100 100 100 2.3-2.4 3.0=100 ! QE MET 21 - HA MET 21 far 0 100 0 - 4.4-4.8 HG2 GLU 22 - HA MET 21 far 0 97 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (7.12, 2.06, 32.01 ppm; 3.71 A increased from 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HB2 MET 21 OK 100 100 100 100 3.6-3.6 4.0=81, 574/1.8=79...(11) HD22 ASN 18 - HB2 MET 21 far 0 100 0 - 4.9-7.9 Violated in 0 structures by 0.00 A. Peak 1514 from cnoeabs.peaks (4.14, 2.06, 32.01 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 21 + HB2 MET 21 OK 100 100 100 100 2.3-2.4 3.0=100 HA ALA 74 - HB2 GLN 55 far 0 41 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1515 from cnoeabs.peaks (2.06, 2.06, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 21 + HB2 MET 21 OK 100 100 - 100 HB2 GLN 55 + HB2 GLN 55 OK 28 28 - 100 Peak 1516 from cnoeabs.peaks (2.15, 2.06, 32.01 ppm; 2.66 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 21 + HB2 MET 21 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 55 + HB2 GLN 55 OK 32 33 100 95 2.6-3.0 2.9=74, 754/755=25...(15) HB VAL 52 - HB2 GLN 55 far 0 37 0 - 3.4-4.0 Violated in 0 structures by 0.00 A. Peak 1517 from cnoeabs.peaks (2.63, 2.06, 32.01 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + HB2 MET 21 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1518 from cnoeabs.peaks (2.46, 2.06, 32.01 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HG3 MET 21 + HB2 MET 21 OK 100 100 100 100 2.4-2.5 2.9=100 HG3 GLU 25 - HB2 MET 21 far 0 96 0 - 4.3-7.1 HG3 GLU 77 - HB2 GLN 55 far 0 42 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 1519 from cnoeabs.peaks (2.06, 2.06, 32.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 MET 21 + HB2 MET 21 OK 100 100 - 100 HB2 GLN 55 + HB2 GLN 55 OK 30 30 - 100 Reference assignment not found: QE MET 21 - HB2 MET 21 Peak 1520 from cnoeabs.peaks (7.12, 2.15, 32.01 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HB3 MET 21 OK 100 100 100 100 2.6-2.7 574=100, 1513/1.8=70...(15) HD22 ASN 18 - HB3 MET 21 far 5 100 5 - 4.0-6.9 Violated in 0 structures by 0.00 A. Peak 1521 from cnoeabs.peaks (4.14, 2.15, 32.01 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + HB3 MET 21 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1522 from cnoeabs.peaks (2.06, 2.15, 32.01 ppm; 2.75 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 21 + HB3 MET 21 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 21 + HB3 MET 21 OK 100 100 100 100 2.0-2.7 1544=100, 1529/2.9=20...(16) HG2 GLU 22 - HB3 MET 21 far 0 98 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 1523 from cnoeabs.peaks (2.15, 2.15, 32.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 21 + HB3 MET 21 OK 100 100 - 100 Peak 1524 from cnoeabs.peaks (2.63, 2.15, 32.01 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + HB3 MET 21 OK 100 100 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1525 from cnoeabs.peaks (2.46, 2.15, 32.01 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 21 + HB3 MET 21 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 25 - HB3 MET 21 far 0 96 0 - 4.7-7.1 Violated in 0 structures by 0.00 A. Peak 1526 from cnoeabs.peaks (2.06, 2.15, 32.01 ppm; 2.75 A): 2 out of 3 assignments used, quality = 1.00: * QE MET 21 + HB3 MET 21 OK 100 100 100 100 2.0-2.7 1544=100, 1533/2.9=20...(16) HB2 MET 21 + HB3 MET 21 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 22 - HB3 MET 21 far 0 97 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (7.12, 2.63, 32.07 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HG2 MET 21 OK 100 100 100 100 1.9-2.3 575=73, 1534/1.8=70...(17) HD22 ASN 18 - HG2 MET 21 poor 20 100 20 - 1.9-4.9 Violated in 0 structures by 0.00 A. Peak 1528 from cnoeabs.peaks (4.14, 2.63, 32.07 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + HG2 MET 21 OK 100 100 100 100 3.3-3.4 1510=76, 1535/1.8=72...(21) Violated in 0 structures by 0.00 A. Peak 1529 from cnoeabs.peaks (2.06, 2.63, 32.07 ppm; 2.93 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 21 + HG2 MET 21 OK 100 100 100 100 3.0-3.0 2.9=100 QE MET 21 + HG2 MET 21 OK 95 100 100 96 2.1-2.6 3.4=66, 1544/2.9=50...(13) HG2 GLU 22 - HG2 MET 21 far 0 98 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1530 from cnoeabs.peaks (2.15, 2.63, 32.07 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 21 + HG2 MET 21 OK 100 100 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 1531 from cnoeabs.peaks (2.63, 2.63, 32.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + HG2 MET 21 OK 100 100 - 100 Peak 1532 from cnoeabs.peaks (2.46, 2.63, 32.07 ppm; 2.51 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 21 + HG2 MET 21 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 25 - HG2 MET 21 far 0 96 0 - 6.8-9.2 Violated in 0 structures by 0.00 A. Peak 1533 from cnoeabs.peaks (2.06, 2.63, 32.07 ppm; 2.93 A): 2 out of 3 assignments used, quality = 1.00: HB2 MET 21 + HG2 MET 21 OK 100 100 100 100 3.0-3.0 2.9=100 * QE MET 21 + HG2 MET 21 OK 96 100 100 96 2.1-2.6 3.4=66, 1544/2.9=50...(13) HG2 GLU 22 - HG2 MET 21 far 0 97 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (7.12, 2.46, 32.07 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HG3 MET 21 OK 100 100 100 100 2.9-3.1 576=77, 1527/1.8=75...(15) HD22 ASN 18 - HG3 MET 21 far 5 100 5 - 3.4-6.3 Violated in 0 structures by 0.00 A. Peak 1535 from cnoeabs.peaks (4.14, 2.46, 32.07 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + HG3 MET 21 OK 100 100 100 100 2.5-2.7 1511=88, 1528/1.8=75...(22) Violated in 0 structures by 0.00 A. Peak 1536 from cnoeabs.peaks (2.06, 2.46, 32.07 ppm; 2.99 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 21 + HG3 MET 21 OK 100 100 100 100 2.4-2.5 2.9=100 QE MET 21 + HG3 MET 21 OK 96 100 100 96 3.3-3.4 3.4=70, 1544/2.9=52...(11) HG2 GLU 22 - HG3 MET 21 far 0 98 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1537 from cnoeabs.peaks (2.15, 2.46, 32.07 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 21 + HG3 MET 21 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1538 from cnoeabs.peaks (2.63, 2.46, 32.07 ppm; 2.54 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + HG3 MET 21 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1539 from cnoeabs.peaks (2.46, 2.46, 32.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 21 + HG3 MET 21 OK 100 100 - 100 Peak 1540 from cnoeabs.peaks (2.06, 2.46, 32.07 ppm; 2.99 A): 2 out of 3 assignments used, quality = 1.00: HB2 MET 21 + HG3 MET 21 OK 100 100 100 100 2.4-2.5 2.9=100 * QE MET 21 + HG3 MET 21 OK 96 100 100 96 3.3-3.4 3.4=70, 1544/2.9=52...(11) HG2 GLU 22 - HG3 MET 21 far 0 97 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1541 from cnoeabs.peaks (7.12, 2.06, 17.06 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + QE MET 21 OK 100 100 100 100 3.2-3.8 574/1544=91, 1527/3.4=82...(16) HD22 ASN 18 + QE MET 21 OK 100 100 100 100 1.9-5.2 4326=88, 1.7/4323=71...(14) Violated in 0 structures by 0.00 A. Peak 1542 from cnoeabs.peaks (4.14, 2.06, 17.06 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + QE MET 21 OK 100 100 100 100 4.4-4.8 3.0/1544=98, 1528/3.4=83...(13) Violated in 0 structures by 0.00 A. Peak 1543 from cnoeabs.peaks (2.06, 2.06, 17.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: QE MET 21 + QE MET 21 OK 100 100 - 100 Reference assignment not found: HB2 MET 21 - QE MET 21 Peak 1544 from cnoeabs.peaks (2.15, 2.06, 17.06 ppm; 2.72 A): 1 out of 1 assignment used, quality = 0.90: * HB3 MET 21 + QE MET 21 OK 90 100 100 90 2.0-2.7 1526=49, 2.9/1533=20...(16) Violated in 0 structures by 0.00 A. Peak 1545 from cnoeabs.peaks (2.63, 2.06, 17.06 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 21 + QE MET 21 OK 100 100 100 100 2.1-2.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 1546 from cnoeabs.peaks (2.46, 2.06, 17.06 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 21 + QE MET 21 OK 100 100 100 100 3.3-3.4 3.4=100 HG3 GLU 25 - QE MET 21 far 5 96 5 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 1547 from cnoeabs.peaks (2.06, 2.06, 17.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 21 + QE MET 21 OK 100 100 - 100 Peak 1548 from cnoeabs.peaks (8.23, 3.89, 59.27 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 22 + HA GLU 22 OK 100 100 100 100 2.7-2.8 3.0=100 H ASP 88 - HA GLU 22 far 0 89 0 - 8.7-30.7 H ALA 86 - HA GLU 22 far 0 89 0 - 9.0-25.4 Violated in 0 structures by 0.00 A. Peak 1549 from cnoeabs.peaks (3.89, 3.89, 59.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 22 + HA GLU 22 OK 100 100 - 100 Peak 1550 from cnoeabs.peaks (1.84, 3.89, 59.27 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 22 + HA GLU 22 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 PRO 19 - HA GLU 22 far 0 71 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 1551 from cnoeabs.peaks (1.94, 3.89, 59.27 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 22 + HA GLU 22 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 20 - HA GLU 22 far 0 100 0 - 7.6-7.8 HG2 PRO 19 - HA GLU 22 far 0 89 0 - 8.3-8.5 HB2 LEU 76 - HA GLU 22 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (2.07, 3.89, 59.27 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 22 + HA GLU 22 OK 100 100 100 100 2.9-3.5 1567=75, 1569/3.0=58...(13) HB3 GLU 25 - HA GLU 22 far 0 63 0 - 4.4-4.8 HB2 MET 21 - HA GLU 22 far 0 98 0 - 4.5-4.7 QE MET 21 - HA GLU 22 far 0 97 0 - 4.9-5.8 Violated in 1 structures by 0.01 A. Peak 1553 from cnoeabs.peaks (2.12, 3.89, 59.27 ppm; 3.82 A increased from 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 22 + HA GLU 22 OK 100 100 100 100 3.7-3.8 1573=93, 1.8/1567=78...(15) HB3 GLU 25 - HA GLU 22 far 0 76 0 - 4.4-4.8 Violated in 1 structures by 0.00 A. Peak 1554 from cnoeabs.peaks (8.23, 1.84, 29.30 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 22 + HB2 GLU 22 OK 100 100 100 100 2.1-3.4 580=100, 581/1.8=88...(13) H ASP 88 - HB2 GLU 22 far 0 89 0 - 9.7-29.5 H ALA 86 - HB2 GLU 22 far 0 89 0 - 9.9-24.2 Violated in 0 structures by 0.00 A. Peak 1555 from cnoeabs.peaks (3.89, 1.84, 29.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 22 + HB2 GLU 22 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 73 - HB2 GLU 22 far 0 76 0 - 5.9-8.4 HA ALA 69 - HB2 GLU 22 far 0 81 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 1556 from cnoeabs.peaks (1.84, 1.84, 29.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 22 + HB2 GLU 22 OK 100 100 - 100 Peak 1557 from cnoeabs.peaks (1.94, 1.84, 29.30 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 22 + HB2 GLU 22 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 19 - HB2 GLU 22 far 0 89 0 - 5.8-8.0 HB VAL 20 - HB2 GLU 22 far 0 100 0 - 6.2-8.3 HB2 LEU 76 - HB2 GLU 22 far 0 100 0 - 6.4-7.5 HG3 PRO 84 - HB2 GLU 22 far 0 99 0 - 9.1-21.5 Violated in 0 structures by 0.00 A. Peak 1558 from cnoeabs.peaks (2.07, 1.84, 29.30 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 22 + HB2 GLU 22 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 21 - HB2 GLU 22 far 0 97 0 - 4.7-6.0 HB2 MET 21 - HB2 GLU 22 far 0 98 0 - 5.5-6.3 HB3 GLU 25 - HB2 GLU 22 far 0 63 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 1559 from cnoeabs.peaks (2.12, 1.84, 29.30 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 22 + HB2 GLU 22 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 25 - HB2 GLU 22 far 0 76 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 1560 from cnoeabs.peaks (8.23, 1.94, 29.30 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 22 + HB3 GLU 22 OK 100 100 100 100 2.1-3.3 581=100, 580/1.8=69...(13) H ALA 86 - HB2 GLU 77 far 0 70 0 - 6.4-17.2 H ASP 88 - HB3 GLU 22 far 0 89 0 - 8.0-29.2 H ALA 86 - HB3 GLU 22 far 0 89 0 - 8.5-23.7 H ASP 88 - HB2 GLU 77 far 0 70 0 - 8.5-22.1 Violated in 1 structures by 0.00 A. Peak 1561 from cnoeabs.peaks (3.89, 1.94, 29.30 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 22 + HB3 GLU 22 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 77 + HB2 GLU 77 OK 66 66 100 100 2.6-3.0 3.0=100 HA LEU 73 - HB2 GLU 77 far 0 58 0 - 5.2-7.2 HA LEU 73 - HB3 GLU 22 far 0 76 0 - 7.4-8.5 HA ALA 69 - HB3 GLU 22 far 0 81 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 1562 from cnoeabs.peaks (1.84, 1.94, 29.30 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 22 + HB3 GLU 22 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 78 - HB2 GLU 77 far 0 47 0 - 5.4-6.1 HG3 PRO 19 - HB3 GLU 22 far 0 71 0 - 6.8-8.1 HG2 PRO 81 - HB2 GLU 77 far 0 68 0 - 7.3-8.3 HG3 PRO 19 - HB2 GLU 77 far 0 54 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 1563 from cnoeabs.peaks (1.94, 1.94, 29.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 22 + HB3 GLU 22 OK 100 100 - 100 HB2 GLU 77 + HB2 GLU 77 OK 72 72 - 100 Peak 1564 from cnoeabs.peaks (2.07, 1.94, 29.30 ppm; 2.50 A): 2 out of 6 assignments used, quality = 0.99: * HG2 GLU 22 + HB3 GLU 22 OK 91 100 100 91 2.5-3.0 1569=62, 1552/3.0=28...(12) HB3 GLU 77 + HB2 GLU 77 OK 86 86 100 100 1.8-1.8 1.8=100 QE MET 21 - HB3 GLU 22 far 0 97 0 - 4.9-5.9 HB2 MET 21 - HB3 GLU 22 far 0 98 0 - 5.4-6.3 HA ALA 75 - HB2 GLU 77 far 0 74 0 - 6.1-7.1 HB3 GLU 25 - HB3 GLU 22 far 0 63 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 1565 from cnoeabs.peaks (2.12, 1.94, 29.30 ppm; 3.04 A increased from 2.86 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 22 + HB3 GLU 22 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 25 - HB3 GLU 22 far 0 76 0 - 6.1-7.2 HG3 GLU 22 - HB2 GLU 77 far 0 86 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (8.23, 2.07, 36.01 ppm; 4.46 A increased from 4.19 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 22 + HG2 GLU 22 OK 100 100 100 100 4.1-4.5 583/1.8=88, 581/1569=86...(11) H ALA 86 - HG2 GLU 22 far 0 89 0 - 7.6-22.3 H ASP 88 - HG2 GLU 22 far 0 89 0 - 8.1-27.5 Violated in 2 structures by 0.00 A. Peak 1567 from cnoeabs.peaks (3.89, 2.07, 36.01 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 22 + HG2 GLU 22 OK 100 100 100 100 2.9-3.5 1552=100, 1553/1.8=69...(13) HA LEU 73 - HG2 GLU 22 far 0 76 0 - 6.1-7.8 HA ALA 69 - HG2 GLU 22 far 0 81 0 - 8.7-9.9 HA GLU 77 - HG2 GLU 22 far 0 85 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1568 from cnoeabs.peaks (1.84, 2.07, 36.01 ppm; 3.14 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 22 + HG2 GLU 22 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 19 - HG2 GLU 22 far 0 71 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 1569 from cnoeabs.peaks (1.94, 2.07, 36.01 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLU 22 + HG2 GLU 22 OK 99 100 100 99 2.5-3.0 3.0=93, 3.0/1552=40...(13) HB2 LEU 76 - HG2 GLU 22 far 0 100 0 - 5.4-6.4 HG2 PRO 19 - HG2 GLU 22 far 0 89 0 - 7.1-8.3 HB VAL 20 - HG2 GLU 22 far 0 100 0 - 8.1-9.0 HG3 PRO 84 - HG2 GLU 22 far 0 99 0 - 8.5-19.8 Violated in 1 structures by 0.00 A. Peak 1570 from cnoeabs.peaks (2.07, 2.07, 36.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 22 + HG2 GLU 22 OK 100 100 - 100 Peak 1571 from cnoeabs.peaks (2.12, 2.07, 36.01 ppm; 2.45 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 22 + HG2 GLU 22 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 25 - HG2 GLU 22 far 0 76 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 1572 from cnoeabs.peaks (8.23, 2.12, 36.01 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 22 + HG3 GLU 22 OK 100 100 100 100 3.1-4.0 583=100, 581/3.0=78...(11) H ALA 86 - HG3 GLU 22 far 0 89 0 - 9.2-22.6 H ASP 88 - HG3 GLU 22 far 0 89 0 - 9.7-27.7 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (3.89, 2.12, 36.01 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 22 + HG3 GLU 22 OK 100 100 100 100 3.7-3.8 1553=100, 1552/1.8=88...(15) HA LEU 73 - HG3 GLU 22 far 0 76 0 - 4.9-6.1 HA ALA 69 - HG3 GLU 22 far 0 81 0 - 7.0-8.3 HA GLU 77 - HG3 GLU 22 far 0 85 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1574 from cnoeabs.peaks (1.84, 2.12, 36.01 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 22 + HG3 GLU 22 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 19 - HG3 GLU 22 far 0 71 0 - 5.8-6.9 Violated in 0 structures by 0.00 A. Peak 1575 from cnoeabs.peaks (1.94, 2.12, 36.01 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 22 + HG3 GLU 22 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 76 - HG3 GLU 22 far 0 100 0 - 4.9-5.3 HG2 PRO 19 - HG3 GLU 22 far 0 89 0 - 5.5-6.8 HB VAL 20 - HG3 GLU 22 far 0 100 0 - 6.4-7.8 HG3 PRO 84 - HG3 GLU 22 far 0 99 0 - 8.8-20.3 HB2 GLU 77 - HG3 GLU 22 far 0 90 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1576 from cnoeabs.peaks (2.07, 2.12, 36.01 ppm; 2.53 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 22 + HG3 GLU 22 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 21 - HG3 GLU 22 far 0 97 0 - 6.4-7.5 HB2 MET 21 - HG3 GLU 22 far 0 98 0 - 6.6-7.5 HB3 GLU 25 - HG3 GLU 22 far 0 63 0 - 6.9-7.7 HB3 GLU 77 - HG3 GLU 22 far 0 100 0 - 9.1-10.7 HA ALA 75 - HG3 GLU 22 far 0 92 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1577 from cnoeabs.peaks (2.12, 2.12, 36.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 22 + HG3 GLU 22 OK 100 100 - 100 Peak 1578 from cnoeabs.peaks (8.38, 3.93, 57.73 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 23 + HA LEU 23 OK 100 100 100 100 2.8-2.8 3.0=100 H LEU 23 - HA LEU 73 far 0 80 0 - 5.5-6.6 H ASN 90 - HA LEU 73 far 0 77 0 - 9.3-25.3 Violated in 0 structures by 0.00 A. Peak 1579 from cnoeabs.peaks (3.93, 3.93, 57.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 23 + HA LEU 23 OK 100 100 - 100 HA LEU 73 + HA LEU 73 OK 61 61 - 100 Peak 1580 from cnoeabs.peaks (2.02, 3.93, 57.73 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 23 + HA LEU 23 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 25 - HA LEU 23 far 0 76 0 - 5.1-5.6 HB2 LEU 23 - HA LEU 73 far 0 80 0 - 5.4-6.4 HB2 LYS 78 - HA LEU 73 far 0 56 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1581 from cnoeabs.peaks (1.26, 3.93, 57.73 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 23 + HA LEU 23 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 LEU 23 - HA LEU 73 far 0 80 0 - 4.2-5.0 HB2 LEU 79 - HA LEU 23 far 0 99 0 - 7.3-7.7 HG2 LYS 17 - HA LEU 23 far 0 81 0 - 7.7-11.7 HG3 LYS 17 - HA LEU 23 far 0 97 0 - 7.8-11.5 HG3 LYS 17 - HA LEU 73 far 0 74 0 - 8.5-13.2 HB2 LEU 79 - HA LEU 73 far 0 77 0 - 8.6-8.8 HG2 LYS 17 - HA LEU 73 far 0 58 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 1582 from cnoeabs.peaks (1.61, 3.93, 57.73 ppm; 3.78 A): 2 out of 16 assignments used, quality = 1.00: * HG LEU 23 + HA LEU 23 OK 100 100 100 100 3.0-3.1 2.1/1584=87, 4.3=69...(13) HG LEU 73 + HA LEU 73 OK 77 77 100 100 2.8-4.2 3.7=100 HG LEU 85 - HA LEU 73 far 0 78 0 - 5.0-21.6 HG LEU 85 - HA LEU 23 far 0 99 0 - 6.8-22.3 HG LEU 23 - HA LEU 73 far 0 80 0 - 6.9-7.5 HB3 LEU 85 - HA LEU 73 far 0 59 0 - 7.1-19.9 HG LEU 87 - HA LEU 73 far 0 80 0 - 7.3-21.3 HD3 LYS 14 - HA LEU 73 far 0 43 0 - 7.4-12.6 HD2 LYS 14 - HA LEU 73 far 0 45 0 - 7.6-12.8 HB2 LEU 12 - HA LEU 73 far 0 72 0 - 7.8-10.8 HB2 LEU 87 - HA LEU 73 far 0 72 0 - 7.9-22.0 HB3 LEU 85 - HA LEU 23 far 0 83 0 - 8.1-22.5 HG LEU 73 - HA LEU 23 far 0 99 0 - 8.3-10.4 HD3 LYS 91 - HA LEU 73 far 0 47 0 - 8.8-31.0 HD2 LYS 14 - HA LEU 23 far 0 65 0 - 9.0-15.6 HD3 LYS 14 - HA LEU 23 far 0 63 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 1583 from cnoeabs.peaks (0.91, 3.93, 57.73 ppm; 4.17 A increased from 3.33 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 23 + HA LEU 23 OK 100 100 100 100 3.9-4.0 3.9=100 HD3 LYS 26 + HA LEU 23 OK 41 92 45 100 4.5-5.0 3.0/3190=66, 3.0/4523=57...(12) QD2 LEU 23 - HA LEU 73 poor 16 80 20 - 4.6-5.1 QG2 VAL 52 - HA LEU 23 far 0 68 0 - 4.9-5.5 QD1 LEU 85 - HA LEU 73 far 0 54 0 - 5.4-16.4 QD1 LEU 85 - HA LEU 23 far 0 76 0 - 6.2-18.2 QD1 LEU 87 - HA LEU 73 far 0 59 0 - 6.3-19.3 QG2 VAL 52 - HA LEU 73 far 0 47 0 - 6.5-7.0 HB3 LEU 30 - HA LEU 23 far 0 92 0 - 7.2-7.6 QD1 LEU 87 - HA LEU 23 far 0 83 0 - 8.0-18.6 HD3 LYS 26 - HA LEU 73 far 0 68 0 - 9.4-10.4 HB3 LEU 30 - HA LEU 73 far 0 68 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1584 from cnoeabs.peaks (0.79, 3.93, 57.73 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.97: * QD1 LEU 23 + HA LEU 23 OK 97 100 100 97 2.0-2.4 1614=56, 1616/3.0=43...(14) QD1 LEU 73 - HA LEU 73 far 7 72 10 - 3.5-3.9 QD1 LEU 30 - HA LEU 23 far 0 87 0 - 3.8-4.1 QD1 LEU 23 - HA LEU 73 far 0 80 0 - 4.5-4.9 QD1 LEU 30 - HA LEU 73 far 0 63 0 - 7.4-7.9 QD2 LEU 79 - HA LEU 73 far 0 80 0 - 8.4-8.8 QD1 LEU 73 - HA LEU 23 far 0 96 0 - 8.5-9.1 QD2 LEU 79 - HA LEU 23 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1585 from cnoeabs.peaks (8.38, 2.02, 40.48 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 23 + HB2 LEU 23 OK 100 100 100 100 2.4-2.6 3.9=100 H LEU 23 - HE3 LYS 68 far 0 38 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1586 from cnoeabs.peaks (3.93, 2.02, 40.48 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 23 + HB2 LEU 23 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 72 + HB2 LEU 23 OK 57 57 100 100 4.2-4.6 2.1/6102=83, ~5672=55...(12) HA LEU 73 - HB2 LEU 23 far 0 85 0 - 5.4-6.4 HA LEU 76 - HB2 LEU 23 far 0 98 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 1587 from cnoeabs.peaks (2.02, 2.02, 40.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 23 + HB2 LEU 23 OK 100 100 - 100 Peak 1588 from cnoeabs.peaks (1.26, 2.02, 40.48 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 23 + HB2 LEU 23 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 65 - HE3 LYS 68 far 0 37 0 - 4.9-8.6 HG2 LYS 17 - HB2 LEU 23 far 0 81 0 - 7.9-12.0 HG3 LYS 17 - HB2 LEU 23 far 0 97 0 - 8.6-12.2 HB2 LEU 79 - HB2 LEU 23 far 0 99 0 - 9.0-9.3 HB3 LEU 23 - HE3 LYS 68 far 0 38 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1589 from cnoeabs.peaks (1.61, 2.02, 40.48 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 23 + HB2 LEU 23 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LYS 68 + HE3 LYS 68 OK 35 35 100 100 2.9-4.4 3095/1.8=68, 4.9=59...(17) HG LEU 73 - HB2 LEU 23 far 0 99 0 - 7.0-9.4 HG LEU 23 - HE3 LYS 68 far 0 38 0 - 9.3-10.5 HB2 LYS 68 - HB2 LEU 23 far 0 99 0 - 9.5-9.9 HB2 LEU 12 - HB2 LEU 23 far 0 96 0 - 9.6-13.3 HG LEU 85 - HB2 LEU 23 far 0 99 0 - 9.8-24.3 HG LEU 73 - HE3 LYS 68 far 0 35 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1590 from cnoeabs.peaks (0.91, 2.02, 40.48 ppm; 3.65 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 23 + HB2 LEU 23 OK 100 100 100 100 2.0-2.1 3.1=100 QG2 VAL 52 - HB2 LEU 23 far 0 68 0 - 4.4-4.9 HB3 LEU 30 - HB2 LEU 23 far 0 92 0 - 5.7-6.1 QD2 LEU 23 - HE3 LYS 68 far 0 38 0 - 6.5-7.9 HD3 LYS 26 - HB2 LEU 23 far 0 92 0 - 7.2-7.8 HB3 LEU 30 - HE3 LYS 68 far 0 31 0 - 8.0-10.3 QG2 VAL 52 - HE3 LYS 68 far 0 20 0 - 8.2-9.8 QD1 LEU 85 - HB2 LEU 23 far 0 76 0 - 8.7-19.2 Violated in 0 structures by 0.00 A. Peak 1591 from cnoeabs.peaks (0.79, 2.02, 40.48 ppm; 3.87 A): 3 out of 9 assignments used, quality = 1.00: * QD1 LEU 23 + HB2 LEU 23 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 30 + HB2 LEU 23 OK 84 87 100 97 3.1-3.5 6079/3.0=56, 83/79=51...(12) HG3 LYS 68 + HE3 LYS 68 OK 31 31 100 100 2.3-3.8 3.7=100 QD1 LEU 30 - HE3 LYS 68 far 0 28 0 - 7.1-8.9 QD1 LEU 73 - HB2 LEU 23 far 0 96 0 - 7.2-8.2 QD1 LEU 23 - HE3 LYS 68 far 0 38 0 - 9.0-10.3 HG3 LYS 68 - HB2 LEU 23 far 0 92 0 - 9.1-9.6 QD1 LEU 73 - HE3 LYS 68 far 0 33 0 - 9.2-10.9 QD2 LEU 79 - HB2 LEU 23 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1592 from cnoeabs.peaks (8.38, 1.26, 40.48 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + HB3 LEU 23 OK 100 100 100 100 2.4-2.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 1593 from cnoeabs.peaks (3.93, 1.26, 40.48 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 23 + HB3 LEU 23 OK 100 100 100 100 2.4-2.4 3.0=100 HA ALA 72 + HB3 LEU 23 OK 57 57 100 100 4.2-4.4 2.1/5672=77, ~6102=54...(13) HA LEU 73 - HB3 LEU 23 far 8 85 10 - 4.2-5.0 HA LEU 76 - HB3 LEU 23 far 0 98 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 1594 from cnoeabs.peaks (2.02, 1.26, 40.48 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 23 + HB3 LEU 23 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 25 - HB3 LEU 23 far 0 76 0 - 7.0-7.5 HE3 LYS 68 - HB3 LEU 23 far 0 60 0 - 9.2-10.5 HB2 LYS 78 - HB3 LEU 23 far 0 78 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1595 from cnoeabs.peaks (1.26, 1.26, 40.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 23 + HB3 LEU 23 OK 100 100 - 100 Peak 1596 from cnoeabs.peaks (1.61, 1.26, 40.48 ppm; 4.40 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 23 + HB3 LEU 23 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 73 - HB3 LEU 23 far 0 99 0 - 6.2-8.4 HG LEU 85 - HB3 LEU 23 far 0 99 0 - 8.7-22.6 HD3 LYS 14 - HB3 LEU 23 far 0 63 0 - 9.2-15.4 HB2 LEU 12 - HB3 LEU 23 far 0 96 0 - 9.3-12.7 HD2 LYS 14 - HB3 LEU 23 far 0 65 0 - 9.3-15.3 HB3 LEU 85 - HB3 LEU 23 far 0 83 0 - 10.0-21.9 Violated in 0 structures by 0.00 A. Peak 1597 from cnoeabs.peaks (0.91, 1.26, 40.48 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 23 + HB3 LEU 23 OK 100 100 100 100 2.5-2.6 3.1=100 QG2 VAL 52 - HB3 LEU 23 far 0 68 0 - 4.4-4.8 HD3 LYS 26 - HB3 LEU 23 far 0 92 0 - 6.6-7.0 HB3 LEU 30 - HB3 LEU 23 far 0 92 0 - 6.8-7.4 QD1 LEU 85 - HB3 LEU 23 far 0 76 0 - 7.6-17.7 QD1 LEU 87 - HB3 LEU 23 far 0 83 0 - 9.7-18.0 Violated in 0 structures by 0.00 A. Peak 1598 from cnoeabs.peaks (0.79, 1.26, 40.48 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 23 + HB3 LEU 23 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 30 + HB3 LEU 23 OK 84 87 100 97 4.0-4.2 6079/3.0=57, 83/80=44...(13) QD1 LEU 73 - HB3 LEU 23 far 0 96 0 - 6.6-7.4 QD2 LEU 79 - HB3 LEU 23 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1599 from cnoeabs.peaks (8.38, 1.61, 26.77 ppm; 4.84 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 23 + HG LEU 23 OK 100 100 100 100 4.4-4.5 588=100, 586/3.0=93...(12) H ASN 90 - HG LEU 87 far 0 99 0 - 5.5-10.9 H ASN 90 - HG LEU 85 far 0 98 0 - 6.1-18.2 H LEU 23 - HG LEU 73 far 0 98 0 - 6.8-9.2 H ASN 90 - HG LEU 73 far 0 96 0 - 8.8-27.9 H LEU 23 - HG LEU 85 far 0 99 0 - 9.1-24.3 Violated in 0 structures by 0.00 A. Peak 1600 from cnoeabs.peaks (3.93, 1.61, 26.77 ppm; 3.63 A): 2 out of 13 assignments used, quality = 1.00: * HA LEU 23 + HG LEU 23 OK 100 100 100 100 3.0-3.1 1584/2.1=84, 4.3=62...(13) HA LEU 73 + HG LEU 73 OK 81 81 100 100 2.8-4.2 3.7=97, 3167/2.1=70...(14) HA ALA 72 - HG LEU 23 far 0 57 0 - 4.7-5.1 HA LEU 73 - HG LEU 85 far 0 83 0 - 5.0-21.6 HA ALA 72 - HG LEU 73 far 0 54 0 - 5.6-7.5 HA LEU 76 - HG LEU 23 far 0 98 0 - 5.8-6.1 HA LEU 23 - HG LEU 85 far 0 99 0 - 6.8-22.3 HA LEU 73 - HG LEU 23 far 0 85 0 - 6.9-7.5 HA LEU 76 - HG LEU 85 far 0 97 0 - 7.2-17.7 HA LEU 73 - HG LEU 87 far 0 85 0 - 7.3-21.3 HA LEU 76 - HG LEU 73 far 0 95 0 - 7.9-8.9 HA LEU 23 - HG LEU 73 far 0 98 0 - 8.3-10.4 HA ALA 72 - HG LEU 85 far 0 56 0 - 9.8-23.8 Violated in 0 structures by 0.00 A. Peak 1601 from cnoeabs.peaks (2.02, 1.61, 26.77 ppm; 3.56 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 23 + HG LEU 23 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 PRO 84 - HG LEU 85 far 0 81 0 - 5.6-9.2 HG2 PRO 84 - HG LEU 87 far 0 83 0 - 5.9-14.4 HB2 LEU 23 - HG LEU 73 far 0 98 0 - 7.0-9.4 HB2 GLU 25 - HG LEU 23 far 0 76 0 - 7.1-7.6 HB2 GLU 25 - HG LEU 85 far 0 74 0 - 7.5-25.9 HB2 GLU 25 - HG LEU 87 far 0 76 0 - 7.8-27.0 HB2 GLN 55 - HG LEU 23 far 0 81 0 - 8.9-9.5 HB2 LYS 78 - HG LEU 85 far 0 76 0 - 9.2-17.3 HB2 LYS 78 - HG LEU 73 far 0 74 0 - 9.3-9.9 HE3 LYS 68 - HG LEU 23 far 0 60 0 - 9.3-10.5 HB2 LEU 23 - HG LEU 85 far 0 99 0 - 9.8-24.3 HE3 LYS 68 - HG LEU 73 far 0 56 0 - 9.9-11.7 HB2 LYS 78 - HG LEU 87 far 0 78 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 1602 from cnoeabs.peaks (1.26, 1.61, 26.77 ppm; 4.80 A): 1 out of 10 assignments used, quality = 1.00: * HB3 LEU 23 + HG LEU 23 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 23 - HG LEU 73 far 0 98 0 - 6.2-8.4 HB2 LEU 79 - HG LEU 85 far 0 97 0 - 7.2-17.4 HB2 LEU 79 - HG LEU 23 far 0 99 0 - 7.3-7.6 HG3 LYS 17 - HG LEU 87 far 0 97 0 - 7.5-27.3 HB3 LEU 23 - HG LEU 85 far 0 99 0 - 8.7-22.6 HB2 LEU 79 - HG LEU 87 far 0 99 0 - 8.9-19.5 HG2 LYS 17 - HG LEU 87 far 0 81 0 - 9.0-28.3 HG3 LYS 17 - HG LEU 85 far 0 95 0 - 9.0-27.7 HG2 LYS 17 - HG LEU 23 far 0 81 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1603 from cnoeabs.peaks (1.61, 1.61, 26.77 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 23 + HG LEU 23 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 85 + HG LEU 85 OK 98 98 - 100 HG LEU 73 + HG LEU 73 OK 96 96 - 100 Peak 1604 from cnoeabs.peaks (0.91, 1.61, 26.77 ppm; 3.04 A): 3 out of 17 assignments used, quality = 1.00: * QD2 LEU 23 + HG LEU 23 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 85 + HG LEU 85 OK 74 74 100 100 2.1-2.1 2.1=100 QG2 VAL 52 - HG LEU 23 lone 8 68 100 12 2.5-3.4 1618/2.1=8, 5122/5677=2, ~5115=1 QD1 LEU 87 - HG LEU 85 far 4 81 5 - 3.6-9.9 HB3 LEU 30 - HG LEU 23 far 0 92 0 - 4.2-4.9 QD1 LEU 85 - HG LEU 87 far 0 76 0 - 4.7-8.9 HD3 LYS 26 - HG LEU 85 far 0 90 0 - 4.8-22.9 QD2 LEU 23 - HG LEU 73 far 0 98 0 - 5.9-7.7 QD1 LEU 87 - HG LEU 73 far 0 79 0 - 5.9-21.6 QD1 LEU 85 - HG LEU 73 far 0 72 0 - 6.5-17.5 HD3 LYS 26 - HG LEU 87 far 0 92 0 - 6.6-24.0 HD3 LYS 26 - HG LEU 23 far 0 92 0 - 7.3-7.8 QG2 VAL 52 - HG LEU 73 far 0 64 0 - 8.1-9.3 QD1 LEU 85 - HG LEU 23 far 0 76 0 - 8.2-19.0 QG2 VAL 52 - HG LEU 85 far 0 66 0 - 8.6-18.8 QD2 LEU 23 - HG LEU 85 far 0 99 0 - 8.9-19.9 Violated in 0 structures by 0.00 A. Peak 1605 from cnoeabs.peaks (0.79, 1.61, 26.77 ppm; 2.81 A): 3 out of 15 assignments used, quality = 1.00: * QD1 LEU 23 + HG LEU 23 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 + HG LEU 73 OK 92 92 100 100 2.1-2.1 2.1=100 QD1 LEU 30 + HG LEU 23 OK 70 87 100 81 1.8-1.8 6079=44, 1612/2.1=25...(9) QD1 LEU 73 - HG LEU 87 far 5 96 5 - 3.3-21.4 QD1 LEU 73 - HG LEU 85 far 0 94 0 - 4.4-19.2 QD1 LEU 23 - HG LEU 85 far 0 99 0 - 6.3-17.6 QD1 LEU 23 - HG LEU 73 far 0 98 0 - 6.5-8.0 QD1 LEU 30 - HG LEU 85 far 0 85 0 - 7.8-20.9 QD2 LEU 79 - HG LEU 23 far 0 100 0 - 7.9-8.2 QD1 LEU 73 - HG LEU 23 far 0 96 0 - 8.4-9.5 QD1 LEU 30 - HG LEU 73 far 0 83 0 - 8.7-10.6 QD2 LEU 79 - HG LEU 85 far 0 99 0 - 8.9-14.4 QD1 LEU 23 - HG LEU 87 far 0 100 0 - 9.4-18.4 QD2 LEU 79 - HG LEU 87 far 0 100 0 - 9.4-18.3 HG3 LYS 68 - HG LEU 73 far 0 88 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1606 from cnoeabs.peaks (8.38, 0.91, 26.04 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + QD2 LEU 23 OK 100 100 100 100 4.1-4.2 589=100, 586/3.1=79...(17) Violated in 0 structures by 0.00 A. Peak 1607 from cnoeabs.peaks (3.93, 0.91, 26.04 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 23 + QD2 LEU 23 OK 100 100 100 100 3.9-4.0 1584/2.1=78, 3.9=69...(13) HA ALA 72 + QD2 LEU 23 OK 57 57 100 99 1.9-2.2 2.1/4478=69, 5768=53...(15) HA LEU 73 - QD2 LEU 23 far 0 85 0 - 4.6-5.1 HA LEU 76 - QD2 LEU 23 far 0 98 0 - 4.7-5.2 Violated in 0 structures by 0.00 A. Peak 1608 from cnoeabs.peaks (2.02, 0.91, 26.04 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 23 + QD2 LEU 23 OK 100 100 100 100 2.0-2.1 3.1=100 HE3 LYS 68 - QD2 LEU 23 far 0 60 0 - 6.5-7.9 HB2 GLN 55 - QD2 LEU 23 far 0 81 0 - 6.8-7.3 HB2 LYS 78 - QD2 LEU 23 far 0 78 0 - 7.1-7.9 HB2 GLU 25 - QD2 LEU 23 far 0 76 0 - 7.5-8.0 HG2 GLU 49 - QD2 LEU 23 far 0 100 0 - 7.7-8.7 HB3 GLU 49 - QD2 LEU 23 far 0 100 0 - 8.6-9.0 HG3 GLN 55 - QD2 LEU 23 far 0 78 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1609 from cnoeabs.peaks (1.26, 0.91, 26.04 ppm; 3.59 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 23 + QD2 LEU 23 OK 100 100 100 100 2.5-2.6 3.1=100 HB2 LEU 79 - QD2 LEU 23 far 0 99 0 - 6.3-6.9 HG2 LYS 17 - QD2 LEU 23 far 0 81 0 - 8.7-12.1 HG3 LYS 17 - QD2 LEU 23 far 0 97 0 - 9.2-12.2 HG3 LYS 56 - QD2 LEU 23 far 0 83 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 1610 from cnoeabs.peaks (1.61, 0.91, 26.04 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 23 + QD2 LEU 23 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QD2 LEU 23 far 0 99 0 - 5.9-7.7 HB2 LYS 68 - QD2 LEU 23 far 0 99 0 - 7.9-8.3 HG LEU 85 - QD2 LEU 23 far 0 99 0 - 8.9-19.9 HB2 LEU 12 - QD2 LEU 23 far 0 96 0 - 9.3-12.4 HB3 LEU 85 - QD2 LEU 23 far 0 83 0 - 9.3-19.6 HD3 LYS 91 - QD2 LEU 23 far 0 68 0 - 9.6-26.2 HD3 LYS 14 - QD2 LEU 23 far 0 63 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 1611 from cnoeabs.peaks (0.91, 0.91, 26.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 23 + QD2 LEU 23 OK 100 100 - 100 Peak 1612 from cnoeabs.peaks (0.79, 0.91, 26.04 ppm; 2.88 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 23 + QD2 LEU 23 OK 100 100 100 100 2.0-2.0 2.1=100 QD1 LEU 30 + QD2 LEU 23 OK 77 87 100 89 1.9-2.5 6079/2.1=39, 1907=27...(16) QD1 LEU 73 - QD2 LEU 23 far 0 96 0 - 5.5-6.8 QD2 LEU 79 - QD2 LEU 23 far 0 100 0 - 6.3-6.8 HG3 LYS 68 - QD2 LEU 23 far 0 92 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1613 from cnoeabs.peaks (8.38, 0.79, 22.27 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + QD1 LEU 23 OK 100 100 100 100 4.0-4.2 590=100, 3.0/1584=85...(13) Violated in 0 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (3.93, 0.79, 22.27 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 23 + QD1 LEU 23 OK 100 100 100 100 2.0-2.4 1584=100, 3.0/1616=43...(14) HA LEU 76 + QD1 LEU 23 OK 78 98 100 79 2.9-3.1 4240/4483=35...(6) HA ALA 72 - QD1 LEU 23 far 0 57 0 - 3.5-4.0 HA LEU 73 - QD1 LEU 23 far 0 85 0 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 1615 from cnoeabs.peaks (2.02, 0.79, 22.27 ppm; 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 23 + QD1 LEU 23 OK 100 100 100 100 3.2-3.2 3.1=100 HB2 GLU 25 - QD1 LEU 23 far 0 76 0 - 6.5-7.0 HB2 GLN 55 - QD1 LEU 23 far 0 81 0 - 6.5-6.8 HB2 LYS 78 - QD1 LEU 23 far 0 78 0 - 6.5-6.9 HG3 GLN 55 - QD1 LEU 23 far 0 78 0 - 8.2-9.1 HE3 LYS 68 - QD1 LEU 23 far 0 60 0 - 9.0-10.3 HG2 GLU 49 - QD1 LEU 23 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1616 from cnoeabs.peaks (1.26, 0.79, 22.27 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 23 + QD1 LEU 23 OK 100 100 100 100 2.2-2.4 3.1=99, 3.0/1584=52...(11) HB2 LEU 79 - QD1 LEU 23 far 0 99 0 - 4.4-4.7 HG2 LYS 17 - QD1 LEU 23 far 0 81 0 - 8.4-11.8 HG3 LYS 17 - QD1 LEU 23 far 0 97 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 1617 from cnoeabs.peaks (1.61, 0.79, 22.27 ppm; 3.02 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 23 + QD1 LEU 23 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 85 - QD1 LEU 23 far 0 99 0 - 6.3-17.6 HG LEU 73 - QD1 LEU 23 far 0 99 0 - 6.5-8.0 HB3 LEU 85 - QD1 LEU 23 far 0 83 0 - 6.7-17.9 HD3 LYS 14 - QD1 LEU 23 far 0 63 0 - 8.5-13.8 HD2 LYS 14 - QD1 LEU 23 far 0 65 0 - 8.8-13.9 HG LEU 87 - QD1 LEU 23 far 0 100 0 - 9.4-18.4 HB2 LEU 12 - QD1 LEU 23 far 0 96 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 1618 from cnoeabs.peaks (0.91, 0.79, 22.27 ppm; 2.48 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 23 + QD1 LEU 23 OK 100 100 100 100 2.0-2.0 2.1=100 QG2 VAL 52 - QD1 LEU 23 lone 12 68 100 17 1.9-2.3 5131/4481=8, 5896/5874=5...(5) HB3 LEU 30 - QD1 LEU 23 far 0 92 0 - 4.9-5.8 QD1 LEU 85 - QD1 LEU 23 far 0 76 0 - 5.6-14.1 HD3 LYS 26 - QD1 LEU 23 far 0 92 0 - 5.7-6.0 QD1 LEU 87 - QD1 LEU 23 far 0 83 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 1619 from cnoeabs.peaks (0.79, 0.79, 22.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 23 + QD1 LEU 23 OK 100 100 - 100 Peak 1620 from cnoeabs.peaks (7.74, 4.63, 54.70 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 24 + HA ASN 24 OK 100 100 100 100 2.8-2.9 2.9=100 H ASN 24 - HA LYS 31 far 0 57 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1621 from cnoeabs.peaks (4.63, 4.63, 54.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASN 24 + HA ASN 24 OK 100 100 - 100 HA LYS 31 + HA LYS 31 OK 26 26 - 100 Peak 1622 from cnoeabs.peaks (2.92, 4.63, 54.70 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASN 24 + HA ASN 24 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 ASN 24 - HA LYS 31 far 0 57 0 - 8.1-9.2 HB2 ASP 53 - HA ASN 24 far 0 71 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1623 from cnoeabs.peaks (2.86, 4.63, 54.70 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ASN 24 + HA ASN 24 OK 100 100 100 100 2.8-2.8 3.0=100 HB3 TYR 32 - HA LYS 31 far 0 57 0 - 5.6-5.7 HB3 ASN 24 - HA LYS 31 far 0 57 0 - 7.8-8.6 HE2 LYS 17 - HA ASN 24 far 0 97 0 - 7.9-13.6 HE3 LYS 17 - HA ASN 24 far 0 100 0 - 9.3-13.8 HB3 TYR 32 - HA ASN 24 far 0 100 0 - 9.3-10.0 HB3 ASN 18 - HA ASN 24 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1624 from cnoeabs.peaks (7.87, 4.63, 54.70 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 24 + HA ASN 24 OK 100 100 100 100 3.5-4.2 4.4=100 HD21 ASN 24 - HA LYS 31 far 0 57 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 1626 from cnoeabs.peaks (7.74, 2.92, 38.33 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 24 + HB2 ASN 24 OK 100 100 100 100 3.2-3.3 3.7=100 H LYS 91 - HB2 ASP 53 far 0 34 0 - 7.1-32.1 Violated in 0 structures by 0.00 A. Peak 1627 from cnoeabs.peaks (4.63, 2.92, 38.33 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HA ASN 24 + HB2 ASN 24 OK 100 100 100 100 2.9-2.9 3.0=100 HA ARG 27 - HB2 ASP 53 far 0 56 0 - 6.1-6.9 HA ARG 27 - HB2 ASN 24 far 0 97 0 - 8.0-8.3 HA LYS 31 - HB2 ASN 24 far 0 57 0 - 8.1-9.2 HA ASN 24 - HB2 ASP 53 far 0 60 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1628 from cnoeabs.peaks (2.92, 2.92, 38.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASN 24 + HB2 ASN 24 OK 100 100 - 100 HB2 ASP 53 + HB2 ASP 53 OK 36 36 - 100 Peak 1629 from cnoeabs.peaks (2.86, 2.92, 38.33 ppm; 2.69 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ASN 24 + HB2 ASN 24 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 17 - HB2 ASN 24 far 0 97 0 - 6.4-11.8 HE3 LYS 17 - HB2 ASN 24 far 0 100 0 - 7.4-12.2 HB2 ASN 90 - HB2 ASP 53 far 0 36 0 - 7.8-30.0 HB3 ASN 18 - HB2 ASN 24 far 0 100 0 - 8.5-9.2 HB2 ASN 90 - HB2 ASN 24 far 0 71 0 - 9.4-30.2 HB3 TYR 32 - HB2 ASN 24 far 0 100 0 - 9.7-10.6 HB2 ASN 18 - HB2 ASN 24 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1630 from cnoeabs.peaks (7.87, 2.92, 38.33 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 24 + HB2 ASN 24 OK 100 100 100 100 3.0-3.4 3.5=100 H PHE 80 - HB2 ASP 53 far 0 58 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1631 from cnoeabs.peaks (6.98, 2.92, 38.33 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 24 + HB2 ASN 24 OK 100 100 100 100 3.8-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 1632 from cnoeabs.peaks (7.74, 2.86, 38.33 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * H ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.1-2.1 3.7=100 H LYS 91 - HB2 ASN 90 poor 15 29 80 63 2.0-4.6 4.6=52, 1018/4.0=24 H ASN 24 - HB3 ASN 18 far 0 90 0 - 7.2-7.8 H ASN 24 - HB2 ASN 18 far 0 90 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1633 from cnoeabs.peaks (4.63, 2.86, 38.33 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: * HA ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 12 - HB2 ASN 18 far 7 69 10 - 3.9-6.5 HA LEU 12 - HB3 ASN 18 far 0 69 0 - 4.7-7.2 HA LYS 31 - HB3 ASN 24 far 0 57 0 - 7.8-8.6 HA ARG 27 - HB3 ASN 24 far 0 97 0 - 8.6-8.7 HA PHE 57 - HB2 ASN 90 far 0 30 0 - 8.9-34.3 HA LEU 12 - HB2 ASN 90 far 0 37 0 - 9.5-31.6 HA ASN 24 - HB3 ASN 18 far 0 90 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1634 from cnoeabs.peaks (2.92, 2.86, 38.33 ppm; 2.62 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ASN 24 + HB3 ASN 24 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 14 - HB2 ASN 90 far 0 49 0 - 6.9-32.4 HB2 ASP 53 - HB2 ASN 90 far 0 30 0 - 7.8-30.0 HE2 LYS 14 - HB2 ASN 18 far 0 86 0 - 8.1-16.2 HE2 LYS 14 - HB3 ASN 18 far 0 86 0 - 8.2-16.4 HB2 ASN 24 - HB3 ASN 18 far 0 90 0 - 8.5-9.2 HE3 LYS 14 - HB2 ASN 90 far 0 46 0 - 8.6-31.9 HB3 PHE 80 - HB2 ASN 90 far 0 46 0 - 9.3-24.0 HB2 ASN 24 - HB2 ASN 90 far 0 52 0 - 9.4-30.2 HB2 ASN 24 - HB2 ASN 18 far 0 90 0 - 9.7-10.7 HE3 LYS 14 - HB3 ASN 18 far 0 82 0 - 9.9-17.0 HE3 LYS 14 - HB2 ASN 18 far 0 83 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 1635 from cnoeabs.peaks (2.86, 2.86, 38.33 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 ASN 24 + HB3 ASN 24 OK 100 100 - 100 HB2 ASN 18 + HB2 ASN 18 OK 90 90 - 100 HB3 ASN 18 + HB3 ASN 18 OK 89 89 - 100 HB2 ASN 90 + HB2 ASN 90 OK 30 30 - 100 Peak 1636 from cnoeabs.peaks (7.87, 2.86, 38.33 ppm; 4.25 A): 1 out of 8 assignments used, quality = 1.00: * HD21 ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.1-2.2 3.5=100 H LEU 12 - HB2 ASN 18 far 0 80 0 - 5.9-8.8 H LEU 12 - HB3 ASN 18 far 0 80 0 - 7.2-9.7 H PHE 80 - HB2 ASN 90 far 0 50 0 - 7.4-25.5 HD21 ASN 24 - HB3 ASN 18 far 0 90 0 - 7.9-8.5 H LEU 12 - HB2 ASN 90 far 0 44 0 - 8.1-34.0 HD21 ASN 24 - HB2 ASN 18 far 0 90 0 - 8.6-9.8 H LYS 65 - HB2 ASN 18 far 0 58 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1637 from cnoeabs.peaks (6.98, 2.86, 38.33 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HD22 ASN 24 + HB3 ASN 24 OK 100 100 100 100 3.4-3.5 3.5=100 HD2 HIS 10 - HB2 ASN 18 far 0 53 0 - 5.8-13.2 HD2 HIS 10 - HB3 ASN 18 far 0 53 0 - 6.9-14.3 HD22 ASN 24 - HB3 ASN 18 far 0 90 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1638 from cnoeabs.peaks (7.36, 3.97, 57.78 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 25 + HA GLU 25 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1639 from cnoeabs.peaks (3.97, 3.97, 57.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 25 + HA GLU 25 OK 100 100 - 100 Peak 1640 from cnoeabs.peaks (1.99, 3.97, 57.78 ppm; 3.19 A increased from 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 25 + HA GLU 25 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 23 - HA GLU 25 far 0 76 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 1641 from cnoeabs.peaks (2.10, 3.97, 57.78 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 25 + HA GLU 25 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 GLU 22 - HA GLU 25 far 0 63 0 - 6.8-7.4 HG3 GLU 22 - HA GLU 25 far 0 76 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 1642 from cnoeabs.peaks (2.22, 3.97, 57.78 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 25 + HA GLU 25 OK 100 100 100 100 2.2-3.4 1657=79, 1.8/1663=55...(12) Violated in 3 structures by 0.02 A. Peak 1643 from cnoeabs.peaks (2.44, 3.97, 57.78 ppm; 3.89 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + HA GLU 25 OK 100 100 100 100 3.5-3.8 1663=100, 1.8/1642=89...(12) HG3 MET 21 - HA GLU 25 far 0 96 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 1644 from cnoeabs.peaks (7.36, 1.99, 29.47 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 25 + HB2 GLU 25 OK 100 100 100 100 2.3-2.9 599=100, 1650/1.8=70...(10) Violated in 0 structures by 0.00 A. Peak 1645 from cnoeabs.peaks (3.97, 1.99, 29.47 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 25 + HB2 GLU 25 OK 100 100 100 100 2.7-3.0 3.0=100 HA PRO 19 - HB2 GLU 25 far 0 92 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1646 from cnoeabs.peaks (1.99, 1.99, 29.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 25 + HB2 GLU 25 OK 100 100 - 100 Peak 1647 from cnoeabs.peaks (2.10, 1.99, 29.47 ppm; 2.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 25 + HB2 GLU 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 22 - HB2 GLU 25 far 0 63 0 - 4.3-5.1 HG3 GLU 22 - HB2 GLU 25 far 0 76 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 1648 from cnoeabs.peaks (2.22, 1.99, 29.47 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 25 + HB2 GLU 25 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1649 from cnoeabs.peaks (2.44, 1.99, 29.47 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + HB2 GLU 25 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 MET 21 - HB2 GLU 25 far 0 96 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (7.36, 2.10, 29.47 ppm; 3.65 A increased from 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + HB3 GLU 25 OK 100 100 100 100 3.5-3.6 600=93, 599/1.8=84...(11) H ALA 75 - HB3 GLU 77 far 0 61 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 1651 from cnoeabs.peaks (3.97, 2.10, 29.47 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 25 + HB3 GLU 25 OK 100 100 100 100 2.2-2.6 3.0=100 HA PRO 19 - HB3 GLU 77 far 0 52 0 - 8.9-10.4 HA ALA 72 - HB3 GLU 77 far 0 57 0 - 9.2-10.1 HA PRO 19 - HB3 GLU 25 far 0 92 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 1652 from cnoeabs.peaks (1.99, 2.10, 29.47 ppm; 2.62 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 25 + HB3 GLU 25 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 81 - HB3 GLU 77 far 0 40 0 - 4.7-6.8 HB2 LYS 78 - HB3 GLU 77 far 0 62 0 - 5.5-5.9 HB3 PRO 19 - HB3 GLU 77 far 0 58 0 - 7.3-8.8 HB2 PRO 19 - HB3 GLU 77 far 0 54 0 - 8.0-9.5 HB2 LEU 23 - HB3 GLU 25 far 0 76 0 - 8.2-8.5 HG2 PRO 84 - HB3 GLU 77 far 0 62 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 1653 from cnoeabs.peaks (2.10, 2.10, 29.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 25 + HB3 GLU 25 OK 100 100 - 100 HB3 GLU 77 + HB3 GLU 77 OK 32 32 - 100 Peak 1654 from cnoeabs.peaks (2.22, 2.10, 29.47 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 25 + HB3 GLU 25 OK 100 100 100 100 2.5-2.8 3.0=100 HG2 GLU 77 + HB3 GLU 77 OK 62 62 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1655 from cnoeabs.peaks (2.44, 2.10, 29.47 ppm; 3.41 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 25 + HB3 GLU 25 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLU 77 + HB3 GLU 77 OK 54 54 100 100 2.2-2.9 3.0=100 HG3 MET 21 - HB3 GLU 25 far 0 96 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (7.36, 2.22, 36.17 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + HG2 GLU 25 OK 100 100 100 100 2.5-3.9 601=100, 602/1.8=81...(8) H ALA 75 - HG2 GLU 77 far 6 60 10 - 4.3-5.2 Violated in 3 structures by 0.03 A. Peak 1657 from cnoeabs.peaks (3.97, 2.22, 36.17 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 25 + HG2 GLU 25 OK 100 100 100 100 2.2-3.4 1642=100, 1663/1.8=65...(12) HA PRO 19 - HG2 GLU 77 far 0 50 0 - 7.2-9.1 HA ALA 72 - HG2 GLU 77 far 0 55 0 - 7.4-7.6 HA ALA 71 - HG2 GLU 77 far 0 59 0 - 7.9-8.7 HA PRO 19 - HG2 GLU 25 far 0 92 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 1658 from cnoeabs.peaks (1.99, 2.22, 36.17 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 25 + HG2 GLU 25 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 LYS 78 - HG2 GLU 77 far 6 61 10 - 3.4-5.9 HB3 PRO 19 - HG2 GLU 77 far 0 57 0 - 5.6-7.4 HB2 PRO 19 - HG2 GLU 77 far 0 53 0 - 6.2-7.6 HB3 PRO 81 - HG2 GLU 77 far 0 39 0 - 6.4-8.6 HB2 LEU 23 - HG2 GLU 25 far 0 76 0 - 6.9-8.2 HB2 LEU 23 - HG2 GLU 77 far 0 39 0 - 8.8-9.9 HB2 PRO 19 - HG2 GLU 25 far 0 95 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1659 from cnoeabs.peaks (2.10, 2.22, 36.17 ppm; 2.80 A): 2 out of 6 assignments used, quality = 0.98: * HB3 GLU 25 + HG2 GLU 25 OK 98 100 100 98 2.5-2.8 3.0=81, 1665/1.8=47...(8) HB3 GLU 77 + HG2 GLU 77 OK 29 31 100 93 2.2-3.0 3.0=81, 4.0/878=23...(7) HG2 GLU 22 - HG2 GLU 25 far 0 63 0 - 5.1-7.7 HG3 GLU 22 - HG2 GLU 25 far 0 76 0 - 6.6-8.2 HG3 GLU 22 - HG2 GLU 77 far 0 39 0 - 7.7-9.4 HG2 GLU 22 - HG2 GLU 77 far 0 31 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1660 from cnoeabs.peaks (2.22, 2.22, 36.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 25 + HG2 GLU 25 OK 100 100 - 100 HG2 GLU 77 + HG2 GLU 77 OK 60 60 - 100 Peak 1661 from cnoeabs.peaks (2.44, 2.22, 36.17 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 25 + HG2 GLU 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 77 + HG2 GLU 77 OK 53 53 100 100 1.8-1.8 1.8=100 HG3 MET 21 - HG2 GLU 25 far 0 96 0 - 6.5-10.5 Violated in 0 structures by 0.00 A. Peak 1662 from cnoeabs.peaks (7.36, 2.44, 36.17 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + HG3 GLU 25 OK 100 100 100 100 2.1-3.3 602=100, 601/1.8=72...(10) H ALA 75 - HG3 GLU 77 far 0 52 0 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 1663 from cnoeabs.peaks (3.97, 2.44, 36.17 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 25 + HG3 GLU 25 OK 100 100 100 100 3.5-3.8 1643=94, 1642/1.8=88...(12) HA PRO 19 - HG3 GLU 25 far 0 92 0 - 6.7-8.5 HA PRO 19 - HG3 GLU 77 far 0 44 0 - 7.4-9.5 HA ALA 72 - HG3 GLU 77 far 0 48 0 - 7.4-9.0 HA ALA 71 - HG3 GLU 77 far 0 51 0 - 8.0-9.4 Violated in 3 structures by 0.00 A. Peak 1664 from cnoeabs.peaks (1.99, 2.44, 36.17 ppm; 3.24 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 25 + HG3 GLU 25 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LYS 78 - HG3 GLU 77 far 8 53 15 - 3.4-6.5 HB3 PRO 19 - HG3 GLU 77 far 0 50 0 - 5.9-7.9 HB2 LEU 23 - HG3 GLU 25 far 0 76 0 - 6.1-7.6 HB2 PRO 19 - HG3 GLU 77 far 0 46 0 - 6.7-8.0 HB3 PRO 81 - HG3 GLU 77 far 0 34 0 - 7.2-8.6 HB2 PRO 19 - HG3 GLU 25 far 0 95 0 - 8.7-10.5 HB3 PRO 19 - HG3 GLU 25 far 0 98 0 - 8.9-10.7 HB2 LEU 23 - HG3 GLU 77 far 0 34 0 - 9.2-10.8 HG2 PRO 84 - HG3 GLU 77 far 0 53 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 1665 from cnoeabs.peaks (2.10, 2.44, 36.17 ppm; 2.99 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 25 + HG3 GLU 25 OK 100 100 100 100 2.9-3.0 3.0=99, 1659/1.8=56...(8) HB3 GLU 77 + HG3 GLU 77 OK 27 27 100 99 2.2-2.9 3.0=98, ~3277=33...(7) HG2 GLU 22 - HG3 GLU 25 far 9 63 15 - 3.5-6.6 HG3 GLU 22 - HG3 GLU 25 far 0 76 0 - 4.9-7.0 HG3 GLU 22 - HG3 GLU 77 far 0 34 0 - 7.7-9.5 HG2 GLU 22 - HG3 GLU 77 far 0 27 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 1666 from cnoeabs.peaks (2.22, 2.44, 36.17 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 25 + HG3 GLU 25 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 77 + HG3 GLU 77 OK 53 53 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1667 from cnoeabs.peaks (2.44, 2.44, 36.17 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + HG3 GLU 25 OK 100 100 - 100 HG3 GLU 77 + HG3 GLU 77 OK 46 46 - 100 Peak 1668 from cnoeabs.peaks (7.27, 4.10, 56.05 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HA LYS 26 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1669 from cnoeabs.peaks (4.10, 4.10, 56.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 26 + HA LYS 26 OK 100 100 - 100 Peak 1670 from cnoeabs.peaks (1.31, 4.10, 56.05 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + HA LYS 26 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1671 from cnoeabs.peaks (1.52, 4.10, 56.05 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 26 + HA LYS 26 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 85 - HA LYS 26 far 0 100 0 - 5.0-24.3 HG3 ARG 27 - HA LYS 26 far 0 100 0 - 6.5-6.8 HG LEU 30 - HA LYS 26 far 0 78 0 - 7.9-8.4 HD3 LYS 17 - HA LYS 26 far 0 98 0 - 8.0-12.3 HB3 LEU 87 - HA LYS 26 far 0 93 0 - 8.2-26.7 QB ALA 72 - HA LYS 26 far 0 71 0 - 8.9-9.1 HD2 LYS 17 - HA LYS 26 far 0 98 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (0.75, 4.10, 56.05 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 26 + HA LYS 26 OK 100 100 100 100 2.9-3.9 4.1=96, 1.8/1673=77...(17) QD1 LEU 30 - HA LYS 26 far 0 78 0 - 5.8-6.2 QD1 LEU 79 - HA LYS 26 far 0 97 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 1673 from cnoeabs.peaks (1.21, 4.10, 56.05 ppm; 3.98 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + HA LYS 26 OK 100 100 100 100 3.2-3.9 4.1=93, 1.8/1672=74...(17) QG2 THR 83 - HA LYS 26 far 0 99 0 - 7.0-14.6 Violated in 0 structures by 0.00 A. Peak 1674 from cnoeabs.peaks (0.85, 4.10, 56.05 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 26 + HA LYS 26 OK 100 100 100 100 2.0-2.7 1719=79, 1.8/1675=70...(15) QD2 LEU 85 - HA LYS 26 far 5 95 5 - 3.8-20.8 QD2 LEU 87 - HA LYS 26 far 0 99 0 - 5.2-22.7 QD2 LEU 30 - HA LYS 26 far 0 85 0 - 6.8-7.0 QB ALA 75 - HA LYS 26 far 0 85 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1675 from cnoeabs.peaks (0.90, 4.10, 56.05 ppm; 3.67 A increased from 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 26 + HA LYS 26 OK 100 100 100 100 2.9-3.5 1729=83, 1.8/1674=76...(15) QD1 LEU 85 - HA LYS 26 far 0 99 0 - 4.3-19.3 QD1 LEU 87 - HA LYS 26 far 0 100 0 - 5.1-20.2 QD1 LEU 76 - HA LYS 26 far 0 89 0 - 6.7-7.0 QD2 LEU 30 - HA LYS 26 far 0 60 0 - 6.8-7.0 QD2 LEU 23 - HA LYS 26 far 0 92 0 - 7.5-7.8 QB ALA 75 - HA LYS 26 far 0 60 0 - 8.4-8.7 HB3 LEU 30 - HA LYS 26 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1676 from cnoeabs.peaks (2.52, 4.10, 56.05 ppm; 5.86 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HA LYS 26 OK 100 100 100 100 4.1-4.9 3.0/1674=99, 3.0/1675=98...(14) HE3 LYS 26 + HA LYS 26 OK 100 100 100 100 3.9-5.3 3.0/1674=99, 3.0/1675=98...(14) Violated in 0 structures by 0.00 A. Peak 1677 from cnoeabs.peaks (2.52, 4.10, 56.05 ppm; 5.86 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HA LYS 26 OK 100 100 100 100 3.9-5.3 3.0/1674=99, 3.0/1675=98...(14) HE2 LYS 26 + HA LYS 26 OK 100 100 100 100 4.1-4.9 3.0/1674=99, 3.0/1675=98...(14) Violated in 0 structures by 0.00 A. Peak 1678 from cnoeabs.peaks (7.27, 1.31, 33.48 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB2 LYS 26 OK 100 100 100 100 3.6-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1679 from cnoeabs.peaks (4.10, 1.31, 33.48 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.4-2.4 3.0=100 HB THR 83 - HB2 LYS 26 far 0 81 0 - 7.5-15.6 Violated in 0 structures by 0.00 A. Peak 1680 from cnoeabs.peaks (1.31, 1.31, 33.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + HB2 LYS 26 OK 100 100 - 100 Peak 1681 from cnoeabs.peaks (1.52, 1.31, 33.48 ppm; 3.05 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 85 - HB2 LYS 26 far 0 100 0 - 4.6-22.1 HG3 ARG 27 - HB2 LYS 26 far 0 100 0 - 5.3-5.8 QB ALA 72 - HB2 LYS 26 far 0 71 0 - 8.0-8.3 HG LEU 30 - HB2 LYS 26 far 0 78 0 - 8.0-8.5 HD3 LYS 17 - HB2 LYS 26 far 0 98 0 - 8.2-12.6 HB3 LEU 87 - HB2 LYS 26 far 0 93 0 - 9.3-24.4 HD2 LYS 17 - HB2 LYS 26 far 0 98 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1682 from cnoeabs.peaks (0.75, 1.31, 33.48 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.4-3.0 2.9=100 QD1 LEU 30 - HB2 LYS 26 far 0 78 0 - 5.5-6.1 QD1 LEU 79 - HB2 LYS 26 far 0 97 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 1683 from cnoeabs.peaks (1.21, 1.31, 33.48 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.4-3.0 2.9=100 QG2 THR 83 - HB2 LYS 26 far 0 99 0 - 5.5-12.8 Violated in 0 structures by 0.00 A. Peak 1684 from cnoeabs.peaks (0.85, 1.31, 33.48 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.1-2.6 3.6=100 QD2 LEU 85 - HB2 LYS 26 far 9 95 10 - 3.3-19.0 QD2 LEU 30 - HB2 LYS 26 far 0 85 0 - 6.1-6.6 QD2 LEU 87 - HB2 LYS 26 far 0 99 0 - 6.2-20.8 QB ALA 75 - HB2 LYS 26 far 0 85 0 - 6.9-7.2 QD2 LEU 73 - HB2 LYS 26 far 0 97 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1685 from cnoeabs.peaks (0.90, 1.31, 33.48 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 3.5-3.7 3.6=100 QD1 LEU 85 - HB2 LYS 26 far 5 99 5 - 3.2-17.4 QD1 LEU 76 - HB2 LYS 26 far 0 89 0 - 5.5-5.9 QD1 LEU 87 - HB2 LYS 26 far 0 100 0 - 6.1-18.3 QD2 LEU 30 - HB2 LYS 26 far 0 60 0 - 6.1-6.6 QD2 LEU 23 - HB2 LYS 26 far 0 92 0 - 6.6-6.9 QB ALA 75 - HB2 LYS 26 far 0 60 0 - 6.9-7.2 HB3 LEU 30 - HB2 LYS 26 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1686 from cnoeabs.peaks (2.52, 1.31, 33.48 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.7-3.6 4.9=100 HE3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 3.1-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 1687 from cnoeabs.peaks (2.52, 1.31, 33.48 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 3.1-4.6 4.9=100 HE2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.7-3.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 1688 from cnoeabs.peaks (7.27, 1.52, 33.48 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.6-2.7 606=100, 605/1.8=80...(19) Violated in 0 structures by 0.00 A. Peak 1689 from cnoeabs.peaks (4.10, 1.52, 33.48 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 26 + HB3 LYS 26 OK 100 100 100 100 3.0-3.0 3.0=100 HB THR 83 - HB3 LYS 26 far 0 81 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 1690 from cnoeabs.peaks (1.31, 1.52, 33.48 ppm; 3.09 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1691 from cnoeabs.peaks (1.52, 1.52, 33.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 26 + HB3 LYS 26 OK 100 100 - 100 Peak 1692 from cnoeabs.peaks (0.75, 1.52, 33.48 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.4-2.7 2.9=100 QD1 LEU 30 - HB3 LYS 26 poor 18 78 35 65 4.2-4.6 100/99=37, 4489/4490=17...(6) QD1 LEU 79 - HB3 LYS 26 far 0 97 0 - 5.8-6.4 QG1 VAL 20 - HB3 LYS 26 far 0 100 0 - 9.1-9.4 QG2 VAL 20 - HB3 LYS 26 far 0 87 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1693 from cnoeabs.peaks (1.21, 1.52, 33.48 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.3-2.5 2.9=100 QG2 THR 83 - HB3 LYS 26 far 0 99 0 - 6.1-13.5 Violated in 0 structures by 0.00 A. Peak 1694 from cnoeabs.peaks (0.85, 1.52, 33.48 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 3.5-3.6 3.6=100 QD2 LEU 85 - HB3 LYS 26 far 5 95 5 - 4.7-19.5 QD2 LEU 30 - HB3 LYS 26 far 4 85 5 - 4.9-5.4 QB ALA 75 - HB3 LYS 26 far 0 85 0 - 5.8-6.2 QD2 LEU 87 - HB3 LYS 26 far 0 99 0 - 7.4-20.8 QD2 LEU 73 - HB3 LYS 26 far 0 97 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1695 from cnoeabs.peaks (0.90, 1.52, 33.48 ppm; 4.24 A): 1 out of 8 assignments used, quality = 1.00: * HD3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 4.0-4.2 3.6=100 QD1 LEU 76 - HB3 LYS 26 poor 18 89 20 - 4.7-5.2 QD1 LEU 85 - HB3 LYS 26 far 5 99 5 - 4.6-18.0 QD2 LEU 30 - HB3 LYS 26 far 0 60 0 - 4.9-5.4 QD2 LEU 23 - HB3 LYS 26 far 0 92 0 - 5.2-5.5 QB ALA 75 - HB3 LYS 26 far 0 60 0 - 5.8-6.2 QD1 LEU 87 - HB3 LYS 26 far 0 100 0 - 7.0-18.4 HB3 LEU 30 - HB3 LYS 26 far 0 100 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1696 from cnoeabs.peaks (2.52, 1.52, 33.48 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 3.7-4.3 4.9=100 HE3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 4.5-5.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 1697 from cnoeabs.peaks (2.52, 1.52, 33.48 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 4.5-5.1 4.9=100 HE2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 3.7-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 1698 from cnoeabs.peaks (7.27, 0.75, 23.98 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HG2 LYS 26 OK 100 100 100 100 1.9-3.6 607=100, 608/1.8=86...(21) Violated in 0 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (4.10, 0.75, 23.98 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * HA LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.9-3.9 4.1=100 HA LYS 91 - QD1 LEU 73 far 0 41 0 - 4.9-27.3 HA LYS 14 - QD1 LEU 73 far 0 41 0 - 7.0-8.7 HB THR 83 - HG2 LYS 26 far 0 81 0 - 7.0-15.2 HA3 GLY 61 - QD1 LEU 73 far 0 20 0 - 7.3-7.8 HB THR 83 - QD1 LEU 73 far 0 28 0 - 7.7-15.4 HA LYS 14 - HG2 LYS 26 far 0 100 0 - 9.7-14.0 HB2 SER 62 - QD1 LEU 73 far 0 34 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1700 from cnoeabs.peaks (1.31, 0.75, 23.98 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.4-3.0 2.9=100 QB ALA 60 - QD1 LEU 73 far 0 41 0 - 6.8-7.8 HB VAL 50 - QD1 LEU 73 far 0 33 0 - 7.2-9.2 HB3 LYS 68 - QD1 LEU 73 far 0 33 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 1701 from cnoeabs.peaks (1.52, 0.75, 23.98 ppm; 3.75 A): 1 out of 12 assignments used, quality = 1.00: * HB3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.4-2.7 2.9=100 QB ALA 72 - QD1 LEU 73 far 0 24 0 - 4.4-4.9 QB ALA 71 - QD1 LEU 73 far 0 41 0 - 4.5-6.0 HB3 LEU 87 - QD1 LEU 73 far 0 35 0 - 4.6-21.2 HB2 LEU 85 - QD1 LEU 73 far 0 41 0 - 4.9-18.4 HB2 LEU 85 - HG2 LYS 26 far 0 100 0 - 6.0-21.2 HD3 LYS 17 - HG2 LYS 26 far 0 98 0 - 6.2-10.8 QB ALA 72 - HG2 LYS 26 far 0 71 0 - 6.6-7.1 HG3 ARG 27 - HG2 LYS 26 far 0 100 0 - 7.1-7.7 HD2 LYS 17 - HG2 LYS 26 far 0 98 0 - 7.3-10.3 HG LEU 30 - HG2 LYS 26 far 0 78 0 - 7.9-9.0 HB3 LEU 87 - HG2 LYS 26 far 0 93 0 - 9.5-23.6 Violated in 0 structures by 0.00 A. Peak 1702 from cnoeabs.peaks (0.75, 0.75, 23.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 26 + HG2 LYS 26 OK 100 100 - 100 QD1 LEU 73 + QD1 LEU 73 OK 20 20 - 100 Peak 1703 from cnoeabs.peaks (1.21, 0.75, 23.98 ppm; 2.76 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 83 - HG2 LYS 26 far 0 99 0 - 4.5-12.5 HG2 LYS 14 - QD1 LEU 73 far 0 41 0 - 6.2-10.6 QG2 THR 83 - QD1 LEU 73 far 0 40 0 - 6.9-13.4 HG2 LYS 14 - HG2 LYS 26 far 0 100 0 - 8.6-14.5 HG3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.6-10.5 HD3 LYS 68 - QD1 LEU 73 far 0 28 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1704 from cnoeabs.peaks (0.85, 0.75, 23.98 ppm; 3.05 A): 2 out of 13 assignments used, quality = 1.00: * HD2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.7-2.9 3.0=100 QD2 LEU 73 + QD1 LEU 73 OK 38 38 100 100 1.9-2.1 2.1=100 QD2 LEU 85 - QD1 LEU 73 far 0 36 0 - 3.7-16.3 QD2 LEU 85 - HG2 LYS 26 far 0 95 0 - 4.1-18.4 QD2 LEU 87 - QD1 LEU 73 far 0 40 0 - 4.1-19.0 QB ALA 75 - QD1 LEU 73 far 0 30 0 - 5.1-6.9 QD2 LEU 87 - HG2 LYS 26 far 0 99 0 - 6.4-19.8 QD2 LEU 30 - HG2 LYS 26 far 0 85 0 - 6.5-7.3 QB ALA 75 - HG2 LYS 26 far 0 85 0 - 6.5-7.6 QD2 LEU 73 - HG2 LYS 26 far 0 97 0 - 7.2-8.5 QG1 VAL 47 - QD1 LEU 73 far 0 20 0 - 7.5-9.1 QD2 LEU 30 - QD1 LEU 73 far 0 30 0 - 8.2-10.7 QG2 VAL 47 - QD1 LEU 73 far 0 39 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1705 from cnoeabs.peaks (0.90, 0.75, 23.98 ppm; 2.98 A): 1 out of 13 assignments used, quality = 1.00: * HD3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-2.9 3.0=100 QD1 LEU 76 - HG2 LYS 26 far 0 89 0 - 3.7-4.7 QD1 LEU 85 - HG2 LYS 26 far 0 99 0 - 3.8-17.0 QD1 LEU 87 - QD1 LEU 73 far 0 41 0 - 3.9-19.0 QD1 LEU 76 - QD1 LEU 73 far 0 32 0 - 4.8-5.0 QD1 LEU 85 - QD1 LEU 73 far 0 39 0 - 5.3-14.8 QD2 LEU 23 - QD1 LEU 73 far 0 34 0 - 5.5-6.8 QD2 LEU 23 - HG2 LYS 26 far 0 92 0 - 5.9-6.5 QD1 LEU 87 - HG2 LYS 26 far 0 100 0 - 6.1-17.6 QD2 LEU 30 - HG2 LYS 26 far 0 60 0 - 6.5-7.3 QB ALA 75 - HG2 LYS 26 far 0 60 0 - 6.5-7.6 HB3 LEU 30 - HG2 LYS 26 far 0 100 0 - 9.1-10.2 HB3 LEU 30 - QD1 LEU 73 far 0 41 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1706 from cnoeabs.peaks (2.52, 0.75, 23.98 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.0-3.6 3.9=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.6-4.1 3.9=100 HG2 MET 48 - QD1 LEU 73 far 0 35 0 - 8.6-9.4 HE2 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.6-10.9 HE3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1707 from cnoeabs.peaks (2.52, 0.75, 23.98 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.6-4.1 3.9=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.0-3.6 3.9=100 HG2 MET 48 - QD1 LEU 73 far 0 37 0 - 8.6-9.4 HE2 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.6-10.9 HE3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1708 from cnoeabs.peaks (7.27, 1.21, 23.98 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HG3 LYS 26 OK 100 100 100 100 1.9-3.5 608=100, 607/1.8=82...(18) Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (4.10, 1.21, 23.98 ppm; 3.85 A increased from 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 3.2-3.9 1673=91, 1672/1.8=70...(17) HA LYS 14 + HG2 LYS 14 OK 98 100 100 99 2.2-3.8 4.0=92, 1219/3.0=29...(13) HB2 SER 62 - HG3 LYS 44 far 0 51 0 - 4.5-7.4 HB THR 83 - HG2 LYS 14 far 0 80 0 - 6.0-15.0 HB THR 83 - HG3 LYS 26 far 0 81 0 - 7.6-17.0 HA LYS 91 - HG2 LYS 14 far 0 100 0 - 7.9-32.9 HA3 GLY 61 - HG3 LYS 44 far 0 31 0 - 8.6-10.9 HA LYS 91 - HG3 LYS 26 far 0 100 0 - 9.8-28.7 Violated in 0 structures by 0.00 A. Peak 1710 from cnoeabs.peaks (1.31, 1.21, 23.98 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 44 + HG3 LYS 44 OK 47 47 100 100 2.7-3.0 3.0=100 HG3 ARG 45 - HG3 LYS 44 far 0 57 0 - 8.4-10.3 QB ALA 60 - HG3 LYS 44 far 0 61 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1711 from cnoeabs.peaks (1.52, 1.21, 23.98 ppm; 3.53 A): 2 out of 17 assignments used, quality = 1.00: * HB3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.3-2.5 2.9=100 HB3 LYS 44 + HG3 LYS 44 OK 39 39 100 100 2.2-2.6 2.9=100 HD2 LYS 17 - HG2 LYS 14 far 0 97 0 - 5.2-14.3 HB2 LEU 85 - HG2 LYS 14 far 0 99 0 - 5.3-18.2 HD3 LYS 17 - HG3 LYS 26 far 0 98 0 - 5.5-10.6 QB ALA 72 - HG3 LYS 26 far 0 71 0 - 6.4-6.8 HD3 LYS 17 - HG2 LYS 14 far 0 97 0 - 6.7-14.2 HB2 LEU 85 - HG3 LYS 26 far 0 100 0 - 6.9-22.9 HD2 LYS 17 - HG3 LYS 26 far 0 98 0 - 7.1-9.6 HG3 ARG 27 - HG3 LYS 26 far 0 100 0 - 7.1-7.6 HG2 GLU 37 - HG3 LYS 44 far 0 49 0 - 7.2-11.1 HB2 ARG 45 - HG3 LYS 44 far 0 57 0 - 7.2-8.4 HG LEU 30 - HG3 LYS 26 far 0 78 0 - 7.8-9.0 HB3 LEU 87 - HG2 LYS 14 far 0 92 0 - 8.4-21.9 QB ALA 72 - HG2 LYS 14 far 0 70 0 - 8.9-12.9 HB3 LEU 87 - HG3 LYS 26 far 0 93 0 - 8.9-25.4 HD3 LYS 64 - HG3 LYS 44 far 0 59 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1712 from cnoeabs.peaks (0.75, 1.21, 23.98 ppm; 2.75 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 30 - HG3 LYS 26 far 0 78 0 - 5.2-6.1 QD1 LEU 73 - HG2 LYS 14 far 0 62 0 - 6.2-10.6 QD1 LEU 12 - HG2 LYS 14 far 0 100 0 - 6.3-9.8 QD1 LEU 79 - HG3 LYS 26 far 0 97 0 - 7.2-8.3 QG1 VAL 20 - HG3 LYS 26 far 0 100 0 - 8.3-9.3 HG2 LYS 26 - HG2 LYS 14 far 0 100 0 - 8.6-14.5 QG2 VAL 20 - HG3 LYS 26 far 0 87 0 - 9.0-9.6 QD1 LEU 73 - HG3 LYS 26 far 0 63 0 - 9.6-10.5 QD1 LEU 12 - HG3 LYS 26 far 0 100 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1713 from cnoeabs.peaks (1.21, 1.21, 23.98 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 26 + HG3 LYS 26 OK 100 100 - 100 HG2 LYS 14 + HG2 LYS 14 OK 99 99 - 100 HG3 LYS 44 + HG3 LYS 44 OK 31 31 - 100 Peak 1714 from cnoeabs.peaks (0.85, 1.21, 23.98 ppm; 3.46 A): 1 out of 12 assignments used, quality = 1.00: * HD2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.7-2.9 3.0=100 QD2 LEU 73 - HG2 LYS 14 far 5 97 5 - 3.7-8.8 QD2 LEU 87 - HG2 LYS 14 far 0 99 0 - 4.4-19.4 QD2 LEU 85 - HG2 LYS 14 far 0 94 0 - 4.9-15.8 QD2 LEU 85 - HG3 LYS 26 far 0 95 0 - 5.1-19.9 QD2 LEU 30 - HG3 LYS 26 far 0 85 0 - 6.3-7.1 QB ALA 75 - HG3 LYS 26 far 0 85 0 - 6.5-7.4 QD2 LEU 87 - HG3 LYS 26 far 0 99 0 - 6.8-21.3 QD2 LEU 73 - HG3 LYS 26 far 0 97 0 - 7.2-9.4 QG2 VAL 47 - HG3 LYS 44 far 0 57 0 - 8.7-10.3 HD2 LYS 26 - HG2 LYS 14 far 0 100 0 - 9.4-14.7 QB ALA 75 - HG2 LYS 14 far 0 84 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1715 from cnoeabs.peaks (0.90, 1.21, 23.98 ppm; 3.37 A): 2 out of 13 assignments used, quality = 1.00: * HD3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-2.8 3.0=100 QD1 LEU 76 + HG3 LYS 26 OK 30 89 40 85 3.6-4.4 2.1/6114=59, 6115=32...(5) QD1 LEU 85 - HG2 LYS 14 far 0 98 0 - 4.6-14.4 QD1 LEU 85 - HG3 LYS 26 far 0 99 0 - 4.9-18.4 QD1 LEU 76 - HG2 LYS 14 far 0 88 0 - 5.3-9.4 QD1 LEU 87 - HG2 LYS 14 far 0 99 0 - 5.5-18.4 QD2 LEU 23 - HG3 LYS 26 far 0 92 0 - 5.9-6.2 QD1 LEU 87 - HG3 LYS 26 far 0 100 0 - 5.9-19.0 QD2 LEU 30 - HG3 LYS 26 far 0 60 0 - 6.3-7.1 QB ALA 75 - HG3 LYS 26 far 0 60 0 - 6.5-7.4 HD3 LYS 26 - HG2 LYS 14 far 0 100 0 - 8.0-13.7 HB3 LEU 30 - HG3 LYS 26 far 0 100 0 - 9.1-10.1 QB ALA 75 - HG2 LYS 14 far 0 59 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1716 from cnoeabs.peaks (2.52, 1.21, 23.98 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.0-3.5 3.9=100 HE3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.7-4.2 3.9=100 HE3 LYS 26 - HG2 LYS 14 far 0 100 0 - 6.6-13.4 HE2 LYS 26 - HG2 LYS 14 far 0 100 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 1717 from cnoeabs.peaks (2.52, 1.21, 23.98 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.7-4.2 3.9=100 HE2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.0-3.5 3.9=100 HE3 LYS 26 - HG2 LYS 14 far 0 100 0 - 6.6-13.4 HE2 LYS 26 - HG2 LYS 14 far 0 100 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 1718 from cnoeabs.peaks (7.27, 0.85, 27.68 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HD2 LYS 26 OK 100 100 100 100 3.3-4.2 609=100, 610/1.8=98...(22) Violated in 0 structures by 0.00 A. Peak 1719 from cnoeabs.peaks (4.10, 0.85, 27.68 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.0-2.7 1674=100, 1675/1.8=80...(15) HB THR 83 - HD2 LYS 26 far 0 81 0 - 7.3-16.8 HA LYS 91 - HD2 LYS 26 far 0 100 0 - 8.4-30.2 Violated in 0 structures by 0.00 A. Peak 1720 from cnoeabs.peaks (1.31, 0.85, 27.68 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.1-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1721 from cnoeabs.peaks (1.52, 0.85, 27.68 ppm; 4.22 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 3.5-3.6 3.6=100 HB2 LEU 85 - HD2 LYS 26 far 5 100 5 - 4.2-23.1 HD3 LYS 17 - HD2 LYS 26 far 0 98 0 - 6.8-11.0 HB3 LEU 87 - HD2 LYS 26 far 0 93 0 - 7.4-25.6 HG3 ARG 27 - HD2 LYS 26 far 0 100 0 - 7.6-8.2 HD2 LYS 17 - HD2 LYS 26 far 0 98 0 - 8.0-10.3 QB ALA 72 - HD2 LYS 26 far 0 71 0 - 8.9-9.1 HG LEU 30 - HD2 LYS 26 far 0 78 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1722 from cnoeabs.peaks (0.75, 0.85, 27.68 ppm; 3.10 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.7-2.9 3.0=100 QD1 LEU 30 - HD2 LYS 26 far 0 78 0 - 6.9-7.4 QD1 LEU 79 - HD2 LYS 26 far 0 97 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1723 from cnoeabs.peaks (1.21, 0.85, 27.68 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.7-2.9 3.0=100 QG2 THR 83 - HD2 LYS 26 far 0 99 0 - 5.7-13.6 HG2 LYS 14 - HD2 LYS 26 far 0 100 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 1724 from cnoeabs.peaks (0.85, 0.85, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 26 + HD2 LYS 26 OK 100 100 - 100 Peak 1725 from cnoeabs.peaks (0.90, 0.85, 27.68 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 85 - HD2 LYS 26 far 0 99 0 - 3.3-18.2 QD1 LEU 87 - HD2 LYS 26 far 0 100 0 - 4.0-19.2 QD1 LEU 76 - HD2 LYS 26 far 0 89 0 - 5.8-6.4 QD2 LEU 30 - HD2 LYS 26 far 0 60 0 - 7.8-8.2 QD2 LEU 23 - HD2 LYS 26 far 0 92 0 - 8.0-8.1 QB ALA 75 - HD2 LYS 26 far 0 60 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1726 from cnoeabs.peaks (2.52, 0.85, 27.68 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.6-2.9 3.0=100 HE3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1727 from cnoeabs.peaks (2.52, 0.85, 27.68 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1728 from cnoeabs.peaks (7.27, 0.90, 27.68 ppm; 5.08 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HD3 LYS 26 OK 100 100 100 100 3.1-4.0 610=100, 609/1.8=98...(21) Violated in 0 structures by 0.00 A. Peak 1729 from cnoeabs.peaks (4.10, 0.90, 27.68 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.9-3.5 1675=100, 1674/1.8=83...(15) HA LYS 91 - HD3 LYS 26 far 0 100 0 - 7.7-29.2 HB THR 83 - HD3 LYS 26 far 0 81 0 - 8.2-16.8 HA LYS 14 - HD3 LYS 26 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1730 from cnoeabs.peaks (1.31, 0.90, 27.68 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 3.5-3.7 3.6=100 Violated in 0 structures by 0.00 A. Peak 1731 from cnoeabs.peaks (1.52, 0.90, 27.68 ppm; 4.39 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 4.0-4.2 3.6=100 HD3 LYS 17 - HD3 LYS 26 far 0 98 0 - 5.1-9.3 HB2 LEU 85 - HD3 LYS 26 far 0 100 0 - 5.3-22.7 HD2 LYS 17 - HD3 LYS 26 far 0 98 0 - 6.4-8.6 HB3 LEU 87 - HD3 LYS 26 far 0 93 0 - 6.8-25.6 QB ALA 72 - HD3 LYS 26 far 0 71 0 - 8.2-8.5 HG3 ARG 27 - HD3 LYS 26 far 0 100 0 - 8.8-9.2 HG LEU 30 - HD3 LYS 26 far 0 78 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1732 from cnoeabs.peaks (0.75, 0.90, 27.68 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-2.9 3.0=100 QD1 LEU 30 - HD3 LYS 26 far 0 78 0 - 6.9-7.5 QD1 LEU 79 - HD3 LYS 26 far 0 97 0 - 9.0-9.7 QG1 VAL 20 - HD3 LYS 26 far 0 100 0 - 9.5-10.1 QD1 LEU 12 - HD3 LYS 26 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 1733 from cnoeabs.peaks (1.21, 0.90, 27.68 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-2.8 3.0=100 QG2 THR 83 - HD3 LYS 26 far 0 99 0 - 5.5-13.4 HG2 LYS 14 - HD3 LYS 26 far 0 100 0 - 8.0-13.7 Violated in 0 structures by 0.00 A. Peak 1734 from cnoeabs.peaks (0.85, 0.90, 27.68 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HD2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 85 - HD3 LYS 26 far 0 95 0 - 4.5-19.8 QD2 LEU 87 - HD3 LYS 26 far 0 99 0 - 4.9-21.5 QD2 LEU 30 - HD3 LYS 26 far 0 85 0 - 8.0-8.7 QD2 LEU 73 - HD3 LYS 26 far 0 97 0 - 8.6-10.4 QB ALA 75 - HD3 LYS 26 far 0 85 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1735 from cnoeabs.peaks (0.90, 0.90, 27.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 26 + HD3 LYS 26 OK 100 100 - 100 Peak 1736 from cnoeabs.peaks (2.52, 0.90, 27.68 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.8-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1737 from cnoeabs.peaks (2.52, 0.90, 27.68 ppm; 3.67 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-2.9 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1739 from cnoeabs.peaks (4.10, 2.52, 42.02 ppm; 4.97 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 4.1-4.9 1674/3.0=89, 1675/3.0=88...(14) HA LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.9-5.3 1674/3.0=89, 1675/3.0=88...(14) HB THR 83 - HE3 LYS 26 far 0 80 0 - 6.1-15.0 HB THR 83 - HE2 LYS 26 far 0 81 0 - 6.2-14.1 HA LYS 91 - HE3 LYS 26 far 0 100 0 - 8.0-28.5 HA LYS 14 - HE3 LYS 26 far 0 100 0 - 8.1-13.6 HA LYS 14 - HE2 LYS 26 far 0 100 0 - 9.2-12.4 HA LYS 91 - HE2 LYS 26 far 0 100 0 - 9.3-28.3 Violated in 0 structures by 0.00 A. Peak 1740 from cnoeabs.peaks (1.31, 2.52, 42.02 ppm; 5.88 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.7-3.6 4.9=100 HB2 LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.1-4.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 1741 from cnoeabs.peaks (1.52, 2.52, 42.02 ppm; 5.58 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.7-4.3 4.9=100 HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 4.5-5.1 4.9=100 HD3 LYS 17 - HE3 LYS 26 far 5 98 5 - 5.4-11.1 HB2 LEU 85 - HE2 LYS 26 lone 1 100 40 2 4.4-20.3 HB2 LEU 85 - HE3 LYS 26 lone 1 99 40 2 4.6-21.1 HD2 LYS 17 - HE3 LYS 26 far 0 98 0 - 6.3-10.4 HD3 LYS 17 - HE2 LYS 26 far 0 98 0 - 7.0-11.6 QB ALA 72 - HE2 LYS 26 far 0 71 0 - 7.4-8.7 HB3 LEU 87 - HE3 LYS 26 far 0 93 0 - 7.4-23.9 HG3 ARG 27 - HE2 LYS 26 far 0 100 0 - 7.8-8.9 QB ALA 72 - HE3 LYS 26 far 0 70 0 - 7.9-9.9 HD2 LYS 17 - HE2 LYS 26 far 0 98 0 - 8.0-10.4 HG3 ARG 27 - HE3 LYS 26 far 0 100 0 - 8.5-10.0 HB3 LEU 87 - HE2 LYS 26 far 0 93 0 - 8.5-23.1 Violated in 0 structures by 0.00 A. Peak 1742 from cnoeabs.peaks (0.75, 2.52, 42.02 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.99: * HG2 LYS 26 + HE2 LYS 26 OK 93 100 100 93 2.0-3.6 3.9=68, 1.8/1743=33...(10) HG2 LYS 26 + HE3 LYS 26 OK 82 100 90 91 2.6-4.1 3.9=68, 1.8/1743=32...(9) QD1 LEU 30 - HE2 LYS 26 far 0 78 0 - 7.3-7.8 QD1 LEU 79 - HE2 LYS 26 far 0 97 0 - 7.4-8.3 QD1 LEU 30 - HE3 LYS 26 far 0 78 0 - 7.8-8.5 QD1 LEU 79 - HE3 LYS 26 far 0 96 0 - 8.3-9.4 QD1 LEU 12 - HE3 LYS 26 far 0 100 0 - 9.2-13.0 QD1 LEU 73 - HE2 LYS 26 far 0 63 0 - 9.6-10.9 QD1 LEU 73 - HE3 LYS 26 far 0 62 0 - 9.8-12.1 QG1 VAL 20 - HE3 LYS 26 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1743 from cnoeabs.peaks (1.21, 2.52, 42.02 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 26 + HE2 LYS 26 OK 98 100 100 98 2.0-3.5 3.9=83, 1.8/1742=42...(9) HG3 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.7-4.2 3.9=83, 1.8/1742=37...(9) QG2 THR 83 - HE2 LYS 26 poor 20 99 20 - 3.5-11.3 QG2 THR 83 - HE3 LYS 26 far 15 99 15 - 3.7-12.0 HG2 LYS 14 - HE3 LYS 26 far 0 100 0 - 6.6-13.4 HG2 LYS 14 - HE2 LYS 26 far 0 100 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 1744 from cnoeabs.peaks (0.85, 2.52, 42.02 ppm; 3.34 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.6-2.9 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 85 - HE2 LYS 26 far 5 95 5 - 3.2-17.6 QD2 LEU 85 - HE3 LYS 26 far 5 94 5 - 3.2-18.2 QD2 LEU 87 - HE3 LYS 26 far 0 99 0 - 5.5-19.9 QD2 LEU 87 - HE2 LYS 26 far 0 99 0 - 5.6-19.6 QB ALA 75 - HE2 LYS 26 far 0 85 0 - 7.1-8.1 QD2 LEU 73 - HE2 LYS 26 far 0 97 0 - 7.1-9.2 QD2 LEU 73 - HE3 LYS 26 far 0 97 0 - 7.3-10.5 QD2 LEU 30 - HE2 LYS 26 far 0 85 0 - 8.1-8.8 QB ALA 75 - HE3 LYS 26 far 0 84 0 - 8.2-9.5 QD2 LEU 30 - HE3 LYS 26 far 0 84 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1745 from cnoeabs.peaks (0.90, 2.52, 42.02 ppm; 3.33 A): 2 out of 14 assignments used, quality = 1.00: * HD3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-2.9 3.0=100 QD1 LEU 85 - HE2 LYS 26 far 5 99 5 - 2.4-16.1 QD1 LEU 85 - HE3 LYS 26 far 5 98 5 - 2.5-16.6 QD1 LEU 76 - HE2 LYS 26 far 4 89 5 - 3.8-5.1 QD1 LEU 76 - HE3 LYS 26 far 0 88 0 - 4.1-6.3 QD1 LEU 87 - HE3 LYS 26 far 0 99 0 - 4.5-17.8 QD1 LEU 87 - HE2 LYS 26 far 0 100 0 - 5.1-17.2 QD2 LEU 23 - HE2 LYS 26 far 0 92 0 - 7.0-7.9 QB ALA 75 - HE2 LYS 26 far 0 60 0 - 7.1-8.1 QD2 LEU 23 - HE3 LYS 26 far 0 91 0 - 7.8-9.0 QD2 LEU 30 - HE2 LYS 26 far 0 60 0 - 8.1-8.8 QB ALA 75 - HE3 LYS 26 far 0 60 0 - 8.2-9.5 QD2 LEU 30 - HE3 LYS 26 far 0 60 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1746 from cnoeabs.peaks (2.52, 2.52, 42.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 Peak 1747 from cnoeabs.peaks (2.52, 2.52, 42.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 Reference assignment not found: HE3 LYS 26 - HE2 LYS 26 Peak 1749 from cnoeabs.peaks (4.10, 2.52, 42.02 ppm; 4.97 A): 2 out of 8 assignments used, quality = 1.00: * HA LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.9-5.3 1674/3.0=89, 1675/3.0=88...(14) HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 4.1-4.9 1674/3.0=89, 1675/3.0=88...(14) HB THR 83 - HE3 LYS 26 far 0 81 0 - 6.1-15.0 HB THR 83 - HE2 LYS 26 far 0 80 0 - 6.2-14.1 HA LYS 91 - HE3 LYS 26 far 0 100 0 - 8.0-28.5 HA LYS 14 - HE3 LYS 26 far 0 100 0 - 8.1-13.6 HA LYS 14 - HE2 LYS 26 far 0 100 0 - 9.2-12.4 HA LYS 91 - HE2 LYS 26 far 0 100 0 - 9.3-28.3 Violated in 0 structures by 0.00 A. Peak 1750 from cnoeabs.peaks (1.31, 2.52, 42.02 ppm; 5.88 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.1-4.6 4.9=100 HB2 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.7-3.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 1751 from cnoeabs.peaks (1.52, 2.52, 42.02 ppm; 5.58 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 4.5-5.1 4.9=100 HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.7-4.3 4.9=100 HD3 LYS 17 - HE3 LYS 26 far 5 98 5 - 5.4-11.1 HB2 LEU 85 - HE3 LYS 26 lone 1 100 40 2 4.6-21.1 HB2 LEU 85 - HE2 LYS 26 lone 1 99 40 2 4.4-20.3 HD2 LYS 17 - HE3 LYS 26 far 0 98 0 - 6.3-10.4 HD3 LYS 17 - HE2 LYS 26 far 0 98 0 - 7.0-11.6 QB ALA 72 - HE2 LYS 26 far 0 70 0 - 7.4-8.7 HB3 LEU 87 - HE3 LYS 26 far 0 93 0 - 7.4-23.9 HG3 ARG 27 - HE2 LYS 26 far 0 100 0 - 7.8-8.9 QB ALA 72 - HE3 LYS 26 far 0 71 0 - 7.9-9.9 HD2 LYS 17 - HE2 LYS 26 far 0 98 0 - 8.0-10.4 HG3 ARG 27 - HE3 LYS 26 far 0 100 0 - 8.5-10.0 HB3 LEU 87 - HE2 LYS 26 far 0 93 0 - 8.5-23.1 Violated in 0 structures by 0.00 A. Peak 1752 from cnoeabs.peaks (0.75, 2.52, 42.02 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.99: HG2 LYS 26 + HE2 LYS 26 OK 93 100 100 93 2.0-3.6 3.9=68, 1.8/1753=33...(10) * HG2 LYS 26 + HE3 LYS 26 OK 82 100 90 91 2.6-4.1 3.9=68, 1.8/1753=33...(9) QD1 LEU 30 - HE2 LYS 26 far 0 78 0 - 7.3-7.8 QD1 LEU 79 - HE2 LYS 26 far 0 96 0 - 7.4-8.3 QD1 LEU 30 - HE3 LYS 26 far 0 78 0 - 7.8-8.5 QD1 LEU 79 - HE3 LYS 26 far 0 97 0 - 8.3-9.4 QD1 LEU 12 - HE3 LYS 26 far 0 100 0 - 9.2-13.0 QD1 LEU 73 - HE2 LYS 26 far 0 62 0 - 9.6-10.9 QD1 LEU 73 - HE3 LYS 26 far 0 63 0 - 9.8-12.1 QG1 VAL 20 - HE3 LYS 26 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1753 from cnoeabs.peaks (1.21, 2.52, 42.02 ppm; 3.69 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 26 + HE2 LYS 26 OK 97 100 100 98 2.0-3.5 3.9=83, 1.8/1752=42...(9) * HG3 LYS 26 + HE3 LYS 26 OK 97 100 100 97 2.7-4.2 3.9=83, 1.8/1752=37...(9) QG2 THR 83 - HE2 LYS 26 poor 20 99 20 - 3.5-11.3 QG2 THR 83 - HE3 LYS 26 far 15 99 15 - 3.7-12.0 HG2 LYS 14 - HE3 LYS 26 far 0 100 0 - 6.6-13.4 HG2 LYS 14 - HE2 LYS 26 far 0 100 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 1754 from cnoeabs.peaks (0.85, 2.52, 42.02 ppm; 3.34 A): 2 out of 12 assignments used, quality = 1.00: * HD2 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.6-2.9 3.0=100 QD2 LEU 85 - HE3 LYS 26 far 5 95 5 - 3.2-18.2 QD2 LEU 85 - HE2 LYS 26 far 5 94 5 - 3.2-17.6 QD2 LEU 87 - HE3 LYS 26 far 0 99 0 - 5.5-19.9 QD2 LEU 87 - HE2 LYS 26 far 0 99 0 - 5.6-19.6 QB ALA 75 - HE2 LYS 26 far 0 84 0 - 7.1-8.1 QD2 LEU 73 - HE2 LYS 26 far 0 97 0 - 7.1-9.2 QD2 LEU 73 - HE3 LYS 26 far 0 97 0 - 7.3-10.5 QD2 LEU 30 - HE2 LYS 26 far 0 84 0 - 8.1-8.8 QB ALA 75 - HE3 LYS 26 far 0 85 0 - 8.2-9.5 QD2 LEU 30 - HE3 LYS 26 far 0 85 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1755 from cnoeabs.peaks (0.90, 2.52, 42.02 ppm; 3.33 A): 2 out of 14 assignments used, quality = 1.00: * HD3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.8-3.0 3.0=100 QD1 LEU 85 - HE3 LYS 26 far 5 99 5 - 2.5-16.6 QD1 LEU 85 - HE2 LYS 26 far 5 98 5 - 2.4-16.1 QD1 LEU 76 - HE2 LYS 26 far 4 88 5 - 3.8-5.1 QD1 LEU 76 - HE3 LYS 26 far 0 89 0 - 4.1-6.3 QD1 LEU 87 - HE3 LYS 26 far 0 100 0 - 4.5-17.8 QD1 LEU 87 - HE2 LYS 26 far 0 99 0 - 5.1-17.2 QD2 LEU 23 - HE2 LYS 26 far 0 91 0 - 7.0-7.9 QB ALA 75 - HE2 LYS 26 far 0 60 0 - 7.1-8.1 QD2 LEU 23 - HE3 LYS 26 far 0 92 0 - 7.8-9.0 QD2 LEU 30 - HE2 LYS 26 far 0 60 0 - 8.1-8.8 QB ALA 75 - HE3 LYS 26 far 0 60 0 - 8.2-9.5 QD2 LEU 30 - HE3 LYS 26 far 0 60 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1756 from cnoeabs.peaks (2.52, 2.52, 42.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 Reference assignment not found: HE2 LYS 26 - HE3 LYS 26 Peak 1757 from cnoeabs.peaks (2.52, 2.52, 42.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 26 + HE3 LYS 26 OK 100 100 - 100 HE2 LYS 26 + HE2 LYS 26 OK 100 100 - 100 Peak 1758 from cnoeabs.peaks (8.16, 4.62, 52.51 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HA ARG 27 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1759 from cnoeabs.peaks (4.62, 4.62, 52.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 27 + HA ARG 27 OK 100 100 - 100 Peak 1760 from cnoeabs.peaks (1.77, 4.62, 52.51 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 27 + HA ARG 27 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 ARG 28 + HA ARG 27 OK 82 98 95 88 4.2-5.5 108/107=81, ~4556=23 HB2 ARG 28 - HA ARG 27 far 5 97 5 - 4.1-5.7 Violated in 0 structures by 0.00 A. Peak 1761 from cnoeabs.peaks (1.70, 4.62, 52.51 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 27 + HA ARG 27 OK 100 100 100 100 2.8-2.8 3.0=100 HB2 LEU 30 - HA ARG 27 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1762 from cnoeabs.peaks (1.42, 4.62, 52.51 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HA ARG 27 OK 100 100 100 100 2.3-2.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 1763 from cnoeabs.peaks (1.52, 4.62, 52.51 ppm; 5.21 A): 3 out of 6 assignments used, quality = 1.00: * HG3 ARG 27 + HA ARG 27 OK 100 100 100 100 3.6-3.6 4.1=100 HB3 LYS 26 + HA ARG 27 OK 100 100 100 100 4.4-4.6 99/3.0=97, ~98=65...(9) HG LEU 30 + HA ARG 27 OK 78 78 100 100 5.1-5.4 ~4584=61, ~4545=59...(15) HB2 LEU 85 - HA ARG 27 far 0 100 0 - 6.2-26.1 QB ALA 72 - HA ARG 27 far 0 71 0 - 8.9-9.4 HB3 LEU 87 - HA ARG 27 far 0 93 0 - 9.2-27.6 Violated in 0 structures by 0.00 A. Peak 1764 from cnoeabs.peaks (3.18, 4.62, 52.51 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 27 + HA ARG 27 OK 100 100 100 100 3.2-3.5 1799=100, 1.8/1765=94...(10) HD2 ARG 28 - HA ARG 27 poor 15 76 20 - 3.0-7.0 HD3 ARG 28 - HA ARG 27 poor 15 73 20 - 3.4-7.0 HB2 PHE 80 - HA ARG 27 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1765 from cnoeabs.peaks (3.59, 4.62, 52.51 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HA ARG 27 OK 100 100 100 100 2.3-2.4 1807=87, 1.8/1799=70...(11) Violated in 0 structures by 0.00 A. Peak 1766 from cnoeabs.peaks (8.16, 1.77, 32.72 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HB2 ARG 27 OK 100 100 100 100 2.5-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1767 from cnoeabs.peaks (4.62, 1.77, 32.72 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 27 + HB2 ARG 27 OK 100 100 100 100 2.9-2.9 3.0=100 HA ASN 24 - HB2 ARG 27 far 0 97 0 - 4.9-5.4 HA LYS 31 - HB2 ARG 27 far 0 83 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1768 from cnoeabs.peaks (1.77, 1.77, 32.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 27 + HB2 ARG 27 OK 100 100 - 100 Peak 1769 from cnoeabs.peaks (1.70, 1.77, 32.72 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 27 + HB2 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 30 - HB2 ARG 27 far 0 99 0 - 5.9-6.7 HB3 GLU 51 - HB2 ARG 27 far 0 92 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 1770 from cnoeabs.peaks (1.42, 1.77, 32.72 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HB2 ARG 27 OK 100 100 100 100 2.5-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 1771 from cnoeabs.peaks (1.52, 1.77, 32.72 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 27 + HB2 ARG 27 OK 100 100 100 100 2.3-2.4 2.9=100 HB3 LYS 26 + HB2 ARG 27 OK 77 100 100 77 3.3-3.4 618/615=54, 606/4527=30...(6) HG LEU 30 - HB2 ARG 27 far 8 78 10 - 3.8-4.9 QB ALA 72 - HB2 ARG 27 far 0 71 0 - 6.9-7.3 HB2 LEU 85 - HB2 ARG 27 far 0 100 0 - 7.1-24.0 Violated in 0 structures by 0.00 A. Peak 1772 from cnoeabs.peaks (3.18, 1.77, 32.72 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 27 + HB2 ARG 27 OK 100 100 100 100 3.5-3.6 3.5=100 HD2 ARG 28 - HB2 ARG 27 far 0 76 0 - 5.6-8.9 HD3 ARG 28 - HB2 ARG 27 far 0 73 0 - 6.1-8.9 HB2 PHE 80 - HB2 ARG 27 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 1773 from cnoeabs.peaks (3.59, 1.77, 32.72 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HB2 ARG 27 OK 100 100 100 100 3.8-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 1774 from cnoeabs.peaks (8.16, 1.70, 32.72 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HB3 ARG 27 OK 100 100 100 100 3.4-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 1775 from cnoeabs.peaks (4.62, 1.70, 32.72 ppm; 4.42 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 27 + HB3 ARG 27 OK 100 100 100 100 2.8-2.8 3.0=100 HA ASN 24 - HB3 ARG 27 far 5 97 5 - 5.0-5.6 HA LYS 31 - HB3 ARG 27 far 0 83 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1776 from cnoeabs.peaks (1.77, 1.70, 32.72 ppm; 2.94 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 27 + HB3 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 28 - HB3 ARG 27 far 0 97 0 - 5.3-6.2 HB3 ARG 28 - HB3 ARG 27 far 0 98 0 - 5.5-6.0 HB2 LYS 31 - HB3 ARG 27 far 0 97 0 - 9.0-10.1 HB3 GLN 55 - HB3 ARG 27 far 0 68 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1777 from cnoeabs.peaks (1.70, 1.70, 32.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 27 + HB3 ARG 27 OK 100 100 - 100 Peak 1778 from cnoeabs.peaks (1.42, 1.70, 32.72 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HB3 ARG 27 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 1779 from cnoeabs.peaks (1.52, 1.70, 32.72 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HG3 ARG 27 + HB3 ARG 27 OK 100 100 100 100 2.5-2.5 2.9=100 HG LEU 30 + HB3 ARG 27 OK 77 78 100 99 2.7-3.9 2.1/4545=61, ~4584=43...(14) HB3 LYS 26 - HB3 ARG 27 far 0 100 0 - 4.9-5.1 QB ALA 72 - HB3 ARG 27 far 0 71 0 - 7.4-8.2 HB2 LEU 85 - HB3 ARG 27 far 0 100 0 - 8.0-25.5 Violated in 0 structures by 0.00 A. Peak 1780 from cnoeabs.peaks (3.18, 1.70, 32.72 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 27 + HB3 ARG 27 OK 100 100 100 100 2.2-2.3 3.5=100 HD2 ARG 28 - HB3 ARG 27 poor 15 76 20 - 4.8-7.5 HD3 ARG 28 - HB3 ARG 27 far 0 73 0 - 5.5-7.6 HB2 PHE 80 - HB3 ARG 27 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1781 from cnoeabs.peaks (3.59, 1.70, 32.72 ppm; 4.91 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HB3 ARG 27 OK 100 100 100 100 2.9-3.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 1782 from cnoeabs.peaks (8.16, 1.42, 26.70 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HG2 ARG 27 OK 100 100 100 100 4.0-4.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 1783 from cnoeabs.peaks (4.62, 1.42, 26.70 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 27 + HG2 ARG 27 OK 100 100 100 100 2.3-2.4 4.1=100 HA ASN 24 - HG2 ARG 27 far 0 97 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 1784 from cnoeabs.peaks (1.77, 1.42, 26.70 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 27 + HG2 ARG 27 OK 100 100 100 100 2.5-2.6 2.9=100 HB2 ARG 28 - HG2 ARG 27 far 0 97 0 - 6.3-7.8 HB3 ARG 28 - HG2 ARG 27 far 0 98 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 1785 from cnoeabs.peaks (1.70, 1.42, 26.70 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 27 + HG2 ARG 27 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 LEU 30 - HG2 ARG 27 far 0 99 0 - 8.1-8.7 HB3 LYS 91 - HG2 ARG 27 far 0 97 0 - 10.0-33.2 Violated in 0 structures by 0.00 A. Peak 1786 from cnoeabs.peaks (1.42, 1.42, 26.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HG2 ARG 27 OK 100 100 - 100 Peak 1787 from cnoeabs.peaks (1.52, 1.42, 26.70 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 27 + HG2 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 26 - HG2 ARG 27 far 0 100 0 - 4.3-4.6 HB2 LEU 85 - HG2 ARG 27 far 0 100 0 - 5.1-24.1 HG LEU 30 - HG2 ARG 27 far 0 78 0 - 5.7-6.7 HB3 LEU 87 - HG2 ARG 27 far 0 93 0 - 8.6-25.8 QB ALA 72 - HG2 ARG 27 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1788 from cnoeabs.peaks (3.18, 1.42, 26.70 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 27 + HG2 ARG 27 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 ARG 28 - HG2 ARG 27 poor 15 76 20 - 4.5-9.0 HD3 ARG 28 - HG2 ARG 27 far 0 73 0 - 5.5-9.0 HB2 PHE 80 - HG2 ARG 27 far 0 99 0 - 7.7-8.2 HD3 PRO 81 - HG2 ARG 27 far 0 63 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1789 from cnoeabs.peaks (3.59, 1.42, 26.70 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HG2 ARG 27 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (8.16, 1.52, 26.70 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HG3 ARG 27 OK 100 100 100 100 4.6-4.7 4.9=92, 617/1.8=90...(12) Violated in 0 structures by 0.00 A. Peak 1791 from cnoeabs.peaks (4.62, 1.52, 26.70 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 27 + HG3 ARG 27 OK 100 100 100 100 3.6-3.6 4.1=100 HA ASN 24 - HG3 ARG 27 far 0 97 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1792 from cnoeabs.peaks (1.77, 1.52, 26.70 ppm; 3.83 A): 1 out of 7 assignments used, quality = 1.00: * HB2 ARG 27 + HG3 ARG 27 OK 100 100 100 100 2.3-2.4 2.9=100 HB2 ARG 28 - HG3 ARG 27 far 0 97 0 - 7.1-8.3 HB3 ARG 28 - HG3 ARG 27 far 0 98 0 - 7.3-7.9 HB3 GLN 55 - HG3 ARG 27 far 0 68 0 - 8.7-9.4 HD3 LYS 78 - HG3 ARG 27 far 0 99 0 - 9.1-10.5 QB ALA 74 - HG3 ARG 27 far 0 100 0 - 9.7-10.2 HB2 LYS 91 - HG3 ARG 27 far 0 89 0 - 9.8-33.8 Violated in 0 structures by 0.00 A. Peak 1793 from cnoeabs.peaks (1.70, 1.52, 26.70 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 27 + HG3 ARG 27 OK 100 100 100 100 2.5-2.5 2.9=100 HB2 LEU 30 - HG3 ARG 27 far 0 99 0 - 7.1-8.1 HB3 LYS 91 - HG3 ARG 27 far 0 97 0 - 8.7-32.5 HB3 GLU 51 - HG3 ARG 27 far 0 92 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1794 from cnoeabs.peaks (1.42, 1.52, 26.70 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HG3 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1795 from cnoeabs.peaks (1.52, 1.52, 26.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 27 + HG3 ARG 27 OK 100 100 - 100 Peak 1796 from cnoeabs.peaks (3.18, 1.52, 26.70 ppm; 4.36 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 27 + HG3 ARG 27 OK 100 100 100 100 2.5-2.6 3.0=100 HD2 ARG 28 - HG3 ARG 27 far 0 76 0 - 5.6-9.4 HD3 ARG 28 - HG3 ARG 27 far 0 73 0 - 6.7-9.4 HB2 PHE 80 - HG3 ARG 27 far 0 99 0 - 7.6-8.4 HD3 PRO 81 - HG3 ARG 27 far 0 63 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1797 from cnoeabs.peaks (3.59, 1.52, 26.70 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HG3 ARG 27 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1799 from cnoeabs.peaks (4.62, 3.18, 42.18 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: * HA ARG 27 + HD2 ARG 27 OK 99 100 100 99 3.2-3.5 1765/1.8=79, 1764=65...(10) HA ASN 24 - HD2 ARG 27 far 0 97 0 - 7.2-7.7 HA LYS 31 - HD2 ARG 27 far 0 83 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1800 from cnoeabs.peaks (1.77, 3.18, 42.18 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 27 + HD2 ARG 27 OK 100 100 100 100 3.5-3.6 3.5=100 HB2 ARG 28 - HD2 ARG 27 far 0 97 0 - 5.2-6.5 HB3 ARG 28 - HD2 ARG 27 far 0 98 0 - 5.6-6.1 HB2 LYS 31 - HD2 ARG 27 far 0 97 0 - 9.4-10.9 HB3 GLN 55 - HD2 ARG 27 far 0 68 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1801 from cnoeabs.peaks (1.70, 3.18, 42.18 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 27 + HD2 ARG 27 OK 100 100 100 100 2.2-2.3 3.5=100 HB2 LEU 30 - HD2 ARG 27 far 0 99 0 - 6.6-7.5 HB3 GLU 51 - HD2 ARG 27 far 0 92 0 - 8.7-9.5 HB3 LYS 91 - HD2 ARG 27 far 0 97 0 - 9.5-34.5 HB3 LYS 31 - HD2 ARG 27 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1802 from cnoeabs.peaks (1.42, 3.18, 42.18 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HD2 ARG 27 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from cnoeabs.peaks (1.52, 3.18, 42.18 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 27 + HD2 ARG 27 OK 100 100 100 100 2.5-2.6 3.0=100 HG LEU 30 - HD2 ARG 27 far 8 78 10 - 4.3-5.5 HB3 LYS 26 - HD2 ARG 27 far 0 100 0 - 6.6-6.7 HB2 LEU 85 - HD2 ARG 27 far 0 100 0 - 7.8-26.1 QB ALA 72 - HD2 ARG 27 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1804 from cnoeabs.peaks (3.18, 3.18, 42.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 27 + HD2 ARG 27 OK 100 100 - 100 Peak 1805 from cnoeabs.peaks (3.59, 3.18, 42.18 ppm; 3.21 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HD2 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1806 from cnoeabs.peaks (8.16, 3.59, 42.18 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HD3 ARG 27 OK 100 100 100 100 5.0-5.1 5.9=100 Violated in 0 structures by 0.00 A. Peak 1807 from cnoeabs.peaks (4.62, 3.59, 42.18 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 27 + HD3 ARG 27 OK 100 100 100 100 2.3-2.4 1765=100, 1799/1.8=75...(11) HA ASN 24 - HD3 ARG 27 far 0 97 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (1.77, 3.59, 42.18 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * HB2 ARG 27 + HD3 ARG 27 OK 100 100 100 100 3.8-3.9 3.5=100 HB3 ARG 28 + HD3 ARG 27 OK 73 98 90 82 4.9-5.8 108/113=75, 1760/1765=29 HB2 ARG 28 - HD3 ARG 27 far 5 97 5 - 4.7-6.3 Violated in 0 structures by 0.00 A. Peak 1809 from cnoeabs.peaks (1.70, 3.59, 42.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 27 + HD3 ARG 27 OK 100 100 100 100 2.9-3.1 3.5=100 HB2 LEU 30 - HD3 ARG 27 far 0 99 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1810 from cnoeabs.peaks (1.42, 3.59, 42.18 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + HD3 ARG 27 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1811 from cnoeabs.peaks (1.52, 3.59, 42.18 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HG3 ARG 27 + HD3 ARG 27 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 30 - HD3 ARG 27 far 0 78 0 - 5.3-6.3 HB3 LYS 26 - HD3 ARG 27 far 0 100 0 - 6.2-6.4 HB2 LEU 85 - HD3 ARG 27 far 0 100 0 - 6.5-26.2 HB3 LEU 87 - HD3 ARG 27 far 0 93 0 - 8.6-27.8 QB ALA 72 - HD3 ARG 27 far 0 71 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1812 from cnoeabs.peaks (3.18, 3.59, 42.18 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 27 + HD3 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 28 - HD3 ARG 27 poor 15 76 20 - 2.7-7.1 HD3 ARG 28 - HD3 ARG 27 far 0 73 0 - 4.1-7.1 Violated in 0 structures by 0.00 A. Peak 1813 from cnoeabs.peaks (3.59, 3.59, 42.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + HD3 ARG 27 OK 100 100 - 100 Peak 1814 from cnoeabs.peaks (8.35, 4.41, 55.68 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + HA ARG 28 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1815 from cnoeabs.peaks (4.41, 4.41, 55.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 28 + HA ARG 28 OK 100 100 - 100 Peak 1816 from cnoeabs.peaks (1.79, 4.41, 55.68 ppm; 3.06 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 28 + HA ARG 28 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ARG 28 + HA ARG 28 OK 83 83 100 100 2.4-2.8 3.0=100 HB2 ARG 27 - HA ARG 28 far 0 97 0 - 5.4-5.5 HB2 LYS 31 - HA ARG 28 far 0 100 0 - 8.8-9.8 HG2 GLU 51 - HA ARG 28 far 0 81 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1817 from cnoeabs.peaks (1.77, 4.41, 55.68 ppm; 3.04 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 28 + HA ARG 28 OK 100 100 100 100 2.4-2.8 3.0=100 HB2 ARG 28 + HA ARG 28 OK 83 83 100 100 2.3-2.9 3.0=100 HB2 ARG 27 - HA ARG 28 far 0 98 0 - 5.4-5.5 HB2 LYS 31 - HA ARG 28 far 0 83 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (1.66, 4.41, 55.68 ppm; 4.21 A increased from 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 28 + HA ARG 28 OK 100 100 100 100 2.9-4.2 3.8=100 HG3 ARG 28 + HA ARG 28 OK 100 100 100 100 2.2-4.2 3.8=100 HB3 GLU 51 - HA ARG 28 far 0 76 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1819 from cnoeabs.peaks (1.66, 4.41, 55.68 ppm; 4.21 A increased from 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 28 + HA ARG 28 OK 100 100 100 100 2.2-4.2 3.8=100 HG2 ARG 28 + HA ARG 28 OK 100 100 100 100 2.9-4.2 3.8=100 HB2 LEU 30 - HA ARG 28 poor 19 60 40 81 4.8-5.8 4.0/4588=50, ~4557=27...(6) HB3 GLU 51 - HA ARG 28 far 0 81 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1820 from cnoeabs.peaks (3.16, 4.41, 55.68 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 28 + HA ARG 28 OK 100 100 100 100 4.2-4.3 1855=100, 1.8/1863=83...(23) HD2 ARG 27 - HA ARG 28 far 0 76 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (3.21, 4.41, 55.68 ppm; 4.39 A increased from 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 28 + HA ARG 28 OK 100 100 100 100 3.9-4.3 1863=100, 1.8/1855=77...(23) HD2 ARG 27 - HA ARG 28 far 0 73 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 1822 from cnoeabs.peaks (8.35, 1.79, 30.87 ppm; 3.36 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 28 + HB2 ARG 28 OK 98 100 100 98 2.2-3.8 108/1.8=80, 4.0=59...(7) H ARG 28 + HB3 ARG 28 OK 83 83 100 100 2.7-3.3 623=100, 626/3.0=27...(8) H ASN 90 - HB3 ARG 28 far 0 50 0 - 9.1-33.9 Violated in 0 structures by 0.00 A. Peak 1823 from cnoeabs.peaks (4.41, 1.79, 30.87 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 28 + HB2 ARG 28 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 28 + HB3 ARG 28 OK 83 83 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1824 from cnoeabs.peaks (1.79, 1.79, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 28 + HB2 ARG 28 OK 100 100 - 100 HB3 ARG 28 + HB3 ARG 28 OK 62 62 - 100 Peak 1825 from cnoeabs.peaks (1.77, 1.79, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: HB3 ARG 28 + HB3 ARG 28 OK 83 83 - 100 HB2 ARG 28 + HB2 ARG 28 OK 83 83 - 100 Reference assignment not found: HB3 ARG 28 - HB2 ARG 28 Peak 1826 from cnoeabs.peaks (1.66, 1.79, 30.87 ppm; 2.76 A): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 28 + HB2 ARG 28 OK 98 100 100 98 2.6-3.0 3.0=80, 1841/1.8=19...(21) HG3 ARG 28 + HB2 ARG 28 OK 98 100 100 98 2.2-3.0 3.0=80, 1841/1.8=19...(21) HG2 ARG 28 + HB3 ARG 28 OK 81 83 100 98 2.2-3.0 3.0=80, 4.6/623=20...(19) HG3 ARG 28 + HB3 ARG 28 OK 81 83 100 98 2.6-3.0 3.0=80, 4.6/623=20...(19) Violated in 0 structures by 0.00 A. Peak 1827 from cnoeabs.peaks (1.66, 1.79, 30.87 ppm; 2.76 A): 4 out of 6 assignments used, quality = 1.00: * HG3 ARG 28 + HB2 ARG 28 OK 98 100 100 98 2.2-3.0 3.0=80, 1849/1.8=19...(21) HG2 ARG 28 + HB2 ARG 28 OK 98 100 100 98 2.6-3.0 3.0=80, 1841/1.8=19...(21) HG3 ARG 28 + HB3 ARG 28 OK 81 83 100 98 2.6-3.0 3.0=80, 4.6/623=20...(19) HG2 ARG 28 + HB3 ARG 28 OK 81 83 100 98 2.2-3.0 3.0=80, 4.6/623=20...(19) HB2 LEU 30 - HB2 ARG 28 far 0 60 0 - 6.7-7.9 HB2 LEU 30 - HB3 ARG 28 far 0 43 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 1828 from cnoeabs.peaks (3.16, 1.79, 30.87 ppm; 4.02 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 28 + HB2 ARG 28 OK 100 100 100 100 2.1-4.0 4.0=100 HD2 ARG 28 + HB3 ARG 28 OK 83 83 100 100 2.8-3.9 4.0=100 HD2 ARG 27 - HB2 ARG 28 far 0 76 0 - 5.2-6.5 HD2 ARG 27 - HB3 ARG 28 far 0 56 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1829 from cnoeabs.peaks (3.21, 1.79, 30.87 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 28 + HB2 ARG 28 OK 100 100 100 100 2.1-3.4 4.0=100 HD3 ARG 28 + HB3 ARG 28 OK 83 83 100 100 2.1-3.9 4.0=100 HD2 ARG 27 - HB2 ARG 28 far 0 73 0 - 5.2-6.5 HD2 ARG 27 - HB3 ARG 28 far 0 54 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1830 from cnoeabs.peaks (8.35, 1.77, 30.87 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * H ARG 28 + HB3 ARG 28 OK 100 100 100 100 2.7-3.3 624=100, 626/3.0=27...(8) H ARG 28 + HB2 ARG 28 OK 81 83 100 98 2.2-3.8 108/1.8=81, 4.0=61...(7) H ASN 90 - HB3 ARG 28 far 0 68 0 - 9.1-33.9 Violated in 0 structures by 0.00 A. Peak 1831 from cnoeabs.peaks (4.41, 1.77, 30.87 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 28 + HB3 ARG 28 OK 100 100 100 100 2.4-2.8 3.0=100 HA ARG 28 + HB2 ARG 28 OK 83 83 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1832 from cnoeabs.peaks (1.79, 1.77, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: HB3 ARG 28 + HB3 ARG 28 OK 83 83 - 100 HB2 ARG 28 + HB2 ARG 28 OK 83 83 - 100 Reference assignment not found: HB2 ARG 28 - HB3 ARG 28 Peak 1833 from cnoeabs.peaks (1.77, 1.77, 30.87 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 28 + HB3 ARG 28 OK 100 100 - 100 HB2 ARG 28 + HB2 ARG 28 OK 62 62 - 100 Peak 1834 from cnoeabs.peaks (1.66, 1.77, 30.87 ppm; 2.77 A): 4 out of 4 assignments used, quality = 1.00: * HG2 ARG 28 + HB3 ARG 28 OK 98 100 100 98 2.2-3.0 3.0=82, 4.6/624=20...(19) HG3 ARG 28 + HB3 ARG 28 OK 98 100 100 98 2.6-3.0 3.0=82, 4.6/624=20...(19) HG2 ARG 28 + HB2 ARG 28 OK 81 83 100 98 2.6-3.0 3.0=82, 1841/1.8=19...(21) HG3 ARG 28 + HB2 ARG 28 OK 81 83 100 98 2.2-3.0 3.0=82, 1841/1.8=19...(21) Violated in 0 structures by 0.00 A. Peak 1835 from cnoeabs.peaks (1.66, 1.77, 30.87 ppm; 2.77 A): 4 out of 6 assignments used, quality = 1.00: * HG3 ARG 28 + HB3 ARG 28 OK 98 100 100 98 2.6-3.0 3.0=82, 4.6/624=20...(19) HG2 ARG 28 + HB3 ARG 28 OK 98 100 100 98 2.2-3.0 3.0=82, 4.6/624=20...(19) HG3 ARG 28 + HB2 ARG 28 OK 81 83 100 98 2.2-3.0 3.0=82, 1849/1.8=19...(21) HG2 ARG 28 + HB2 ARG 28 OK 81 83 100 98 2.6-3.0 3.0=82, 1841/1.8=19...(21) HB2 LEU 30 - HB2 ARG 28 far 0 43 0 - 6.7-7.9 HB2 LEU 30 - HB3 ARG 28 far 0 60 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 1836 from cnoeabs.peaks (3.16, 1.77, 30.87 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 28 + HB3 ARG 28 OK 100 100 100 100 2.8-3.9 4.0=100 HD2 ARG 28 + HB2 ARG 28 OK 83 83 100 100 2.1-4.0 4.0=100 HD2 ARG 27 - HB2 ARG 28 far 0 56 0 - 5.2-6.5 HD2 ARG 27 - HB3 ARG 28 far 0 76 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1837 from cnoeabs.peaks (3.21, 1.77, 30.87 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 28 + HB3 ARG 28 OK 100 100 100 100 2.1-3.9 4.0=100 HD3 ARG 28 + HB2 ARG 28 OK 83 83 100 100 2.1-3.4 4.0=100 HD2 ARG 27 - HB2 ARG 28 far 0 54 0 - 5.2-6.5 HD2 ARG 27 - HB3 ARG 28 far 0 73 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 1838 from cnoeabs.peaks (8.35, 1.66, 27.04 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: H ARG 28 + HG3 ARG 28 OK 98 100 100 98 1.9-3.8 623/3.0=61, 625=51...(11) * H ARG 28 + HG2 ARG 28 OK 93 100 95 98 2.5-4.7 623/3.0=61, 625=49...(11) H ASN 90 - HG2 ARG 28 far 0 68 0 - 8.5-34.9 H ASN 90 - HG3 ARG 28 far 0 68 0 - 10.0-36.0 Violated in 1 structures by 0.01 A. Peak 1839 from cnoeabs.peaks (4.41, 1.66, 27.04 ppm; 4.40 A increased from 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.9-4.2 3.8=100 HA ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.2-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1840 from cnoeabs.peaks (1.79, 1.66, 27.04 ppm; 2.62 A): 4 out of 8 assignments used, quality = 1.00: * HB2 ARG 28 + HG2 ARG 28 OK 95 100 100 95 2.6-3.0 3.0=69, 1827/1.8=16...(21) HB2 ARG 28 + HG3 ARG 28 OK 95 100 100 95 2.2-3.0 3.0=69, 1826/1.8=16...(21) HB3 ARG 28 + HG2 ARG 28 OK 79 83 100 95 2.2-3.0 3.0=69, 623/4.6=18...(19) HB3 ARG 28 + HG3 ARG 28 OK 78 83 100 95 2.6-3.0 3.0=69, 623/4.6=18...(19) HB2 ARG 27 - HG3 ARG 28 far 0 96 0 - 6.1-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 97 0 - 6.6-8.1 HG2 GLU 51 - HG3 ARG 28 far 0 80 0 - 8.9-11.8 HG2 GLU 51 - HG2 ARG 28 far 0 81 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1841 from cnoeabs.peaks (1.77, 1.66, 27.04 ppm; 2.59 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 28 + HG2 ARG 28 OK 95 100 100 95 2.2-3.0 3.0=66, 624/4.6=17...(19) HB3 ARG 28 + HG3 ARG 28 OK 95 100 100 95 2.6-3.0 3.0=66, 624/4.6=17...(19) HB2 ARG 28 + HG2 ARG 28 OK 78 83 100 94 2.6-3.0 3.0=66, 1.8/1834=16...(21) HB2 ARG 28 + HG3 ARG 28 OK 78 83 100 94 2.2-3.0 3.0=66, 1.8/1834=16...(21) HB2 ARG 27 - HG3 ARG 28 far 0 98 0 - 6.1-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 98 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 1842 from cnoeabs.peaks (1.66, 1.66, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 28 + HG2 ARG 28 OK 100 100 - 100 HG3 ARG 28 + HG3 ARG 28 OK 100 100 - 100 Peak 1843 from cnoeabs.peaks (1.66, 1.66, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 28 + HG3 ARG 28 OK 100 100 - 100 HG2 ARG 28 + HG2 ARG 28 OK 100 100 - 100 Reference assignment not found: HG3 ARG 28 - HG2 ARG 28 Peak 1844 from cnoeabs.peaks (3.16, 1.66, 27.04 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 27 - HG3 ARG 28 far 0 76 0 - 4.1-6.9 HD2 ARG 27 - HG2 ARG 28 far 0 76 0 - 4.3-7.6 Violated in 0 structures by 0.00 A. Peak 1845 from cnoeabs.peaks (3.21, 1.66, 27.04 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 27 - HG3 ARG 28 far 0 73 0 - 4.1-6.9 HD2 ARG 27 - HG2 ARG 28 far 0 73 0 - 4.3-7.6 Violated in 0 structures by 0.00 A. Peak 1846 from cnoeabs.peaks (8.35, 1.66, 27.04 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * H ARG 28 + HG3 ARG 28 OK 98 100 100 98 1.9-3.8 623/3.0=61, 626=51...(11) H ARG 28 + HG2 ARG 28 OK 93 100 95 98 2.5-4.7 623/3.0=61, 625=49...(11) H ASN 90 - HG2 ARG 28 far 0 68 0 - 8.5-34.9 H ASN 90 - HG3 ARG 28 far 0 68 0 - 10.0-36.0 Violated in 1 structures by 0.01 A. Peak 1847 from cnoeabs.peaks (4.41, 1.66, 27.04 ppm; 4.40 A increased from 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.2-4.2 3.8=100 HA ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.9-4.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 1848 from cnoeabs.peaks (1.79, 1.66, 27.04 ppm; 2.62 A): 4 out of 8 assignments used, quality = 1.00: * HB2 ARG 28 + HG3 ARG 28 OK 95 100 100 95 2.2-3.0 3.0=69, 1826/1.8=16...(21) HB2 ARG 28 + HG2 ARG 28 OK 95 100 100 95 2.6-3.0 3.0=69, 1827/1.8=16...(21) HB3 ARG 28 + HG3 ARG 28 OK 79 83 100 95 2.6-3.0 3.0=69, 623/4.6=18...(19) HB3 ARG 28 + HG2 ARG 28 OK 78 83 100 95 2.2-3.0 3.0=69, 623/4.6=18...(19) HB2 ARG 27 - HG3 ARG 28 far 0 97 0 - 6.1-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 96 0 - 6.6-8.1 HG2 GLU 51 - HG3 ARG 28 far 0 81 0 - 8.9-11.8 HG2 GLU 51 - HG2 ARG 28 far 0 80 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1849 from cnoeabs.peaks (1.77, 1.66, 27.04 ppm; 2.59 A): 4 out of 6 assignments used, quality = 1.00: * HB3 ARG 28 + HG3 ARG 28 OK 95 100 100 95 2.6-3.0 3.0=66, 624/4.6=17...(19) HB3 ARG 28 + HG2 ARG 28 OK 95 100 100 95 2.2-3.0 3.0=66, 624/4.6=17...(19) HB2 ARG 28 + HG3 ARG 28 OK 78 83 100 94 2.2-3.0 3.0=66, 1.8/1835=16...(21) HB2 ARG 28 + HG2 ARG 28 OK 78 83 100 94 2.6-3.0 3.0=66, 1.8/1834=16...(21) HB2 ARG 27 - HG3 ARG 28 far 0 98 0 - 6.1-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 98 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 1850 from cnoeabs.peaks (1.66, 1.66, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 28 + HG3 ARG 28 OK 100 100 - 100 HG2 ARG 28 + HG2 ARG 28 OK 100 100 - 100 Reference assignment not found: HG2 ARG 28 - HG3 ARG 28 Peak 1851 from cnoeabs.peaks (1.66, 1.66, 27.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 28 + HG3 ARG 28 OK 100 100 - 100 HG2 ARG 28 + HG2 ARG 28 OK 100 100 - 100 Peak 1852 from cnoeabs.peaks (3.16, 1.66, 27.04 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 27 - HG3 ARG 28 far 0 76 0 - 4.1-6.9 HD2 ARG 27 - HG2 ARG 28 far 0 76 0 - 4.3-7.6 Violated in 0 structures by 0.00 A. Peak 1853 from cnoeabs.peaks (3.21, 1.66, 27.04 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: * HD3 ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 ARG 27 - HG3 ARG 28 far 0 73 0 - 4.1-6.9 HD2 ARG 27 - HG2 ARG 28 far 0 73 0 - 4.3-7.6 Violated in 0 structures by 0.00 A. Peak 1854 from cnoeabs.peaks (8.35, 3.16, 43.10 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + HD2 ARG 28 OK 100 100 100 100 1.9-4.9 623/4.0=81, 3.0/1855=74...(10) Violated in 2 structures by 0.00 A. Peak 1855 from cnoeabs.peaks (4.41, 3.16, 43.10 ppm; 4.43 A increased from 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 28 + HD2 ARG 28 OK 100 100 100 100 4.2-4.3 1820=94, 1863/1.8=81...(23) Violated in 0 structures by 0.00 A. Peak 1856 from cnoeabs.peaks (1.79, 3.16, 43.10 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.1-4.0 4.0=80, 3.0/1855=44...(19) HB3 ARG 28 + HD2 ARG 28 OK 83 83 100 100 2.8-3.9 4.0=80, 3.0/1855=44...(19) HB2 ARG 27 - HD2 ARG 28 far 0 97 0 - 5.6-8.9 HG2 GLU 51 - HD2 ARG 28 far 0 81 0 - 8.6-12.4 HB2 LYS 31 - HD2 ARG 28 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1857 from cnoeabs.peaks (1.77, 3.16, 43.10 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.8-3.9 4.0=78, 3.0/1855=43...(19) HB2 ARG 28 + HD2 ARG 28 OK 82 83 100 100 2.1-4.0 4.0=78, 3.0/1855=43...(19) HB2 ARG 27 - HD2 ARG 28 far 0 98 0 - 5.6-8.9 HB2 LYS 31 - HD2 ARG 28 far 0 83 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1858 from cnoeabs.peaks (1.66, 3.16, 43.10 ppm; 3.11 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 51 - HD2 ARG 28 far 0 76 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1859 from cnoeabs.peaks (1.66, 3.16, 43.10 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 30 - HD2 ARG 28 far 0 60 0 - 7.4-9.1 HB3 GLU 51 - HD2 ARG 28 far 0 81 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1860 from cnoeabs.peaks (3.16, 3.16, 43.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 28 + HD2 ARG 28 OK 100 100 - 100 Peak 1861 from cnoeabs.peaks (3.21, 3.16, 43.10 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 28 + HD2 ARG 28 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 27 - HD2 ARG 28 far 0 73 0 - 4.0-7.2 Violated in 0 structures by 0.00 A. Peak 1862 from cnoeabs.peaks (8.35, 3.21, 43.10 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.7-4.9 1854/1.8=87, 623/4.0=87...(10) Violated in 0 structures by 0.00 A. Peak 1863 from cnoeabs.peaks (4.41, 3.21, 43.10 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 28 + HD3 ARG 28 OK 100 100 100 100 3.9-4.3 1821=95, 1855/1.8=74...(23) Violated in 0 structures by 0.00 A. Peak 1864 from cnoeabs.peaks (1.79, 3.21, 43.10 ppm; 3.68 A): 2 out of 5 assignments used, quality = 1.00: * HB2 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.1-3.4 4.0=78, 3.0/1863=45...(19) HB3 ARG 28 + HD3 ARG 28 OK 83 83 100 100 2.1-3.9 4.0=78, 3.0/1863=45...(19) HB2 ARG 27 - HD3 ARG 28 far 0 97 0 - 6.1-8.9 HG2 GLU 51 - HD3 ARG 28 far 0 81 0 - 8.7-13.1 HB2 LYS 31 - HD3 ARG 28 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 1865 from cnoeabs.peaks (1.77, 3.21, 43.10 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.1-3.9 4.0=76, 3.0/1863=44...(19) HB2 ARG 28 + HD3 ARG 28 OK 82 83 100 100 2.1-3.4 4.0=76, 3.0/1863=44...(19) HB2 ARG 27 - HD3 ARG 28 far 0 98 0 - 6.1-8.9 HB2 LYS 31 - HD3 ARG 28 far 0 83 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 1866 from cnoeabs.peaks (1.66, 3.21, 43.10 ppm; 3.15 A): 2 out of 3 assignments used, quality = 1.00: * HG2 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 51 - HD3 ARG 28 far 0 76 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1867 from cnoeabs.peaks (1.66, 3.21, 43.10 ppm; 3.15 A): 2 out of 4 assignments used, quality = 1.00: * HG3 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 30 - HD3 ARG 28 far 0 60 0 - 7.3-9.3 HB3 GLU 51 - HD3 ARG 28 far 0 81 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1868 from cnoeabs.peaks (3.16, 3.21, 43.10 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 28 + HD3 ARG 28 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 27 - HD3 ARG 28 far 0 76 0 - 4.9-7.9 Violated in 0 structures by 0.00 A. Peak 1869 from cnoeabs.peaks (3.21, 3.21, 43.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 28 + HD3 ARG 28 OK 100 100 - 100 Peak 1870 from cnoeabs.peaks (8.59, 3.83, 46.26 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + HA2 GLY 29 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1871 from cnoeabs.peaks (3.83, 3.83, 46.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 29 + HA2 GLY 29 OK 100 100 - 100 Peak 1872 from cnoeabs.peaks (3.87, 3.83, 46.26 ppm; 2.45 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 29 + HA2 GLY 29 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1873 from cnoeabs.peaks (8.59, 3.87, 46.26 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + HA3 GLY 29 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1874 from cnoeabs.peaks (3.83, 3.87, 46.26 ppm; 2.43 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 29 + HA3 GLY 29 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1875 from cnoeabs.peaks (3.87, 3.87, 46.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 29 + HA3 GLY 29 OK 100 100 - 100 Peak 1876 from cnoeabs.peaks (8.11, 4.22, 54.95 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 30 + HA LEU 30 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 89 - HA LEU 87 poor 13 86 25 62 3.1-6.7 4.6/415=37, 6026/3.0=34, 933=9 H LEU 30 - HA ASP 53 far 0 86 0 - 7.1-7.5 H MET 11 - HA LEU 87 far 0 82 0 - 8.6-30.2 Violated in 0 structures by 0.00 A. Peak 1877 from cnoeabs.peaks (4.22, 4.22, 54.95 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 30 + HA LEU 30 OK 100 100 - 100 HA ASP 53 + HA ASP 53 OK 78 78 - 100 HA LEU 87 + HA LEU 87 OK 69 69 - 100 Peak 1878 from cnoeabs.peaks (1.69, 4.22, 54.95 ppm; 3.46 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 30 + HA LEU 30 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 31 + HA LEU 30 OK 25 98 30 85 3.9-4.9 3.9/126=48, 1.8/4599=34...(9) HB3 LYS 91 - HA LEU 87 far 4 85 5 - 3.8-15.2 HB3 GLU 51 - HA LEU 30 far 0 99 0 - 4.1-4.4 HB3 ARG 27 - HA LEU 30 far 0 99 0 - 5.0-5.5 HB3 ARG 27 - HA ASP 53 far 0 83 0 - 5.5-6.2 HD3 LYS 31 - HA LEU 30 far 0 87 0 - 6.0-6.9 HG3 ARG 28 - HA ASP 53 far 0 45 0 - 6.2-10.0 HG3 ARG 28 - HA LEU 30 far 0 60 0 - 7.0-9.4 HB3 GLU 51 - HA ASP 53 far 0 83 0 - 7.2-7.6 HD2 LYS 31 - HA LEU 30 far 0 83 0 - 7.4-7.9 HB3 LYS 91 - HA ASP 53 far 0 85 0 - 7.7-36.0 HB2 LEU 30 - HA ASP 53 far 0 86 0 - 7.9-8.9 HB3 LEU 73 - HA LEU 87 far 0 65 0 - 8.2-24.5 HB3 LYS 31 - HA ASP 53 far 0 82 0 - 8.9-10.5 HB3 ARG 27 - HA LEU 87 far 0 84 0 - 9.5-27.7 Violated in 0 structures by 0.00 A. Peak 1879 from cnoeabs.peaks (0.90, 4.22, 54.95 ppm; 2.76 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 30 + HA LEU 30 OK 99 100 100 99 2.3-3.0 3.0=79, 128/126=42...(21) QD2 LEU 30 + HA LEU 30 OK 56 60 100 94 2.0-2.5 1912=58, 2.1/1880=22...(17) QD1 LEU 87 - HA LEU 87 poor 17 85 20 - 2.0-4.1 QD2 LEU 30 - HA ASP 53 far 0 45 0 - 4.6-5.1 QD2 LEU 23 - HA LEU 30 far 0 92 0 - 4.9-5.5 QB ALA 75 - HA LEU 30 far 0 60 0 - 6.1-6.5 QD1 LEU 85 - HA LEU 87 far 0 83 0 - 6.3-8.7 QB ALA 75 - HA ASP 53 far 0 45 0 - 7.2-7.6 HB3 LEU 30 - HA ASP 53 far 0 86 0 - 7.8-8.9 QD2 LEU 23 - HA ASP 53 far 0 74 0 - 8.0-8.6 HD3 LYS 26 - HA LEU 87 far 0 86 0 - 8.7-26.6 QD1 LEU 76 - HA LEU 30 far 0 89 0 - 9.5-9.8 QD2 LEU 30 - HA LEU 87 far 0 46 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 1880 from cnoeabs.peaks (1.54, 4.22, 54.95 ppm; 3.54 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 30 + HA LEU 30 OK 100 100 100 100 3.1-3.5 3.7=90, 2.1/1912=84...(16) HB3 LEU 87 + HA LEU 87 OK 83 83 100 100 2.3-3.0 3.0=100 HG3 ARG 27 - HA ASP 53 far 0 61 0 - 5.1-5.7 HB2 LEU 85 - HA LEU 87 far 0 50 0 - 5.2-7.7 HG3 ARG 27 - HA LEU 30 far 0 78 0 - 6.2-7.5 HG LEU 30 - HA ASP 53 far 0 86 0 - 7.1-7.7 HD2 LYS 56 - HA LEU 30 far 0 99 0 - 7.3-9.4 HD2 LYS 56 - HA ASP 53 far 0 83 0 - 7.6-9.0 HG3 ARG 27 - HA LEU 87 far 0 61 0 - 7.7-26.0 QB ALA 71 - HA LEU 30 far 0 83 0 - 8.3-8.7 HB3 LYS 26 - HA LEU 30 far 0 78 0 - 9.1-9.5 HB3 LYS 26 - HA LEU 87 far 0 61 0 - 9.6-25.6 HB3 LYS 26 - HA ASP 53 far 0 61 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (0.77, 4.22, 54.95 ppm; 4.06 A increased from 3.83 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 30 + HA LEU 30 OK 100 100 100 100 3.8-4.0 4.0=100 QD1 LEU 73 - HA LEU 87 far 0 84 0 - 5.8-20.5 QD1 LEU 23 - HA LEU 30 far 0 87 0 - 6.1-6.4 QD2 LEU 79 - HA ASP 53 far 0 74 0 - 6.5-7.0 QD1 LEU 30 - HA ASP 53 far 0 86 0 - 6.9-7.6 QD1 LEU 23 - HA ASP 53 far 0 69 0 - 7.5-7.9 QD2 LEU 79 - HA LEU 87 far 0 74 0 - 8.5-18.9 QG1 VAL 20 - HA LEU 30 far 0 73 0 - 8.8-9.2 QD2 LEU 79 - HA LEU 30 far 0 92 0 - 9.0-9.4 QD1 LEU 12 - HA LEU 87 far 0 57 0 - 9.5-24.2 QD1 LEU 23 - HA LEU 87 far 0 69 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 1882 from cnoeabs.peaks (0.87, 4.22, 54.95 ppm; 2.80 A): 3 out of 15 assignments used, quality = 1.00: * QD2 LEU 30 + HA LEU 30 OK 100 100 100 100 2.0-2.5 1912=99, 1911/2.9=31...(17) HB3 LEU 30 + HA LEU 30 OK 59 60 100 99 2.3-3.0 3.0=82, 3.1/1912=42...(20) QD2 LEU 87 + HA LEU 87 OK 46 55 100 84 2.0-3.2 4.1=32, 4.8/415=16...(19) QD1 LEU 87 - HA LEU 87 poor 14 57 25 - 2.0-4.1 QD2 LEU 30 - HA ASP 53 far 0 86 0 - 4.6-5.1 QB ALA 75 - HA LEU 30 far 0 100 0 - 6.1-6.5 QD1 LEU 85 - HA LEU 87 far 0 63 0 - 6.3-8.7 QD2 LEU 73 - HA LEU 87 far 0 46 0 - 6.7-18.3 QB ALA 75 - HA ASP 53 far 0 86 0 - 7.2-7.6 HB3 LEU 30 - HA ASP 53 far 0 45 0 - 7.8-8.9 HD2 LYS 26 - HA LEU 87 far 0 67 0 - 8.0-26.5 HD3 LYS 26 - HA LEU 87 far 0 46 0 - 8.7-26.6 QD1 LEU 76 - HA LEU 30 far 0 96 0 - 9.5-9.8 QD2 LEU 87 - HA ASP 53 far 0 54 0 - 9.8-24.2 QD2 LEU 30 - HA LEU 87 far 0 86 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 1883 from cnoeabs.peaks (8.11, 1.69, 41.58 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 30 + HB2 LEU 30 OK 100 100 100 100 2.7-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 1884 from cnoeabs.peaks (4.22, 1.69, 41.58 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 30 + HB2 LEU 30 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 53 - HB2 LEU 30 far 0 96 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 1885 from cnoeabs.peaks (1.69, 1.69, 41.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 30 + HB2 LEU 30 OK 100 100 - 100 Peak 1886 from cnoeabs.peaks (0.90, 1.69, 41.58 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 30 + HB2 LEU 30 OK 100 100 100 100 1.8-1.8 1.8=100 QD2 LEU 30 + HB2 LEU 30 OK 60 60 100 99 2.4-3.2 3.1=99 QD2 LEU 23 - HB2 LEU 30 far 5 92 5 - 3.3-4.6 QB ALA 75 - HB2 LEU 30 far 0 60 0 - 5.2-6.9 QD1 LEU 76 - HB2 LEU 30 far 0 89 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 1887 from cnoeabs.peaks (1.54, 1.69, 41.58 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 30 + HB2 LEU 30 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 27 - HB2 LEU 30 far 0 78 0 - 7.1-8.1 QB ALA 71 - HB2 LEU 30 far 0 83 0 - 7.2-8.4 HB3 LYS 26 - HB2 LEU 30 far 0 78 0 - 8.1-8.6 HD2 LYS 56 - HB2 LEU 30 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1888 from cnoeabs.peaks (0.77, 1.69, 41.58 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 30 + HB2 LEU 30 OK 100 100 100 100 2.2-2.4 3.1=100 QD1 LEU 23 - HB2 LEU 30 far 0 87 0 - 5.0-6.1 QG1 VAL 20 - HB2 LEU 30 far 0 73 0 - 6.6-7.0 QD2 LEU 79 - HB2 LEU 30 far 0 92 0 - 9.0-10.6 HG2 LYS 26 - HB2 LEU 30 far 0 78 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1889 from cnoeabs.peaks (0.87, 1.69, 41.58 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 30 + HB2 LEU 30 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 LEU 30 + HB2 LEU 30 OK 60 60 100 100 1.8-1.8 1.8=100 QB ALA 75 - HB2 LEU 30 far 0 100 0 - 5.2-6.9 QD1 LEU 76 - HB2 LEU 30 far 0 96 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 1890 from cnoeabs.peaks (8.11, 0.90, 41.58 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 30 + HB3 LEU 30 OK 100 100 100 100 2.9-3.8 4.0=100 H ALA 71 - HB3 LEU 30 far 0 89 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1891 from cnoeabs.peaks (4.22, 0.90, 41.58 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 30 + HB3 LEU 30 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 53 - HB3 LEU 30 far 0 96 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 1892 from cnoeabs.peaks (1.69, 0.90, 41.58 ppm; 3.25 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 30 + HB3 LEU 30 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 31 - HB3 LEU 30 far 0 98 0 - 4.8-5.6 HB3 ARG 27 - HB3 LEU 30 far 0 99 0 - 5.1-5.8 HB3 GLU 51 - HB3 LEU 30 far 0 99 0 - 5.4-6.6 HD3 LYS 31 - HB3 LEU 30 far 0 87 0 - 6.5-7.1 HD2 LYS 31 - HB3 LEU 30 far 0 83 0 - 7.5-8.1 HG3 ARG 28 - HB3 LEU 30 far 0 60 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 1893 from cnoeabs.peaks (0.90, 0.90, 41.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 30 + HB3 LEU 30 OK 100 100 - 100 Peak 1894 from cnoeabs.peaks (1.54, 0.90, 41.58 ppm; 4.18 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 30 + HB3 LEU 30 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 27 - HB3 LEU 30 far 0 78 0 - 6.5-8.1 QB ALA 71 - HB3 LEU 30 far 0 83 0 - 6.9-8.0 HB3 LYS 26 - HB3 LEU 30 far 0 78 0 - 7.9-8.5 HD2 LYS 56 - HB3 LEU 30 far 0 99 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 1895 from cnoeabs.peaks (0.77, 0.90, 41.58 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 30 + HB3 LEU 30 OK 100 100 100 100 2.3-2.6 3.1=100 QD1 LEU 23 - HB3 LEU 30 far 0 87 0 - 4.9-5.8 QG1 VAL 20 - HB3 LEU 30 far 0 73 0 - 6.5-7.3 QD2 LEU 79 - HB3 LEU 30 far 0 92 0 - 8.9-10.3 HG2 LYS 26 - HB3 LEU 30 far 0 78 0 - 9.1-10.2 QD1 LEU 73 - HB3 LEU 30 far 0 99 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1896 from cnoeabs.peaks (0.87, 0.90, 41.58 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB3 LEU 30 + HB3 LEU 30 OK 60 60 - 100 Reference assignment not found: QD2 LEU 30 - HB3 LEU 30 Peak 1897 from cnoeabs.peaks (8.11, 1.54, 26.06 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 30 + HG LEU 30 OK 100 100 100 100 1.9-2.3 636=100, 634/3.0=62...(14) Violated in 0 structures by 0.00 A. Peak 1898 from cnoeabs.peaks (4.22, 1.54, 26.06 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 30 + HG LEU 30 OK 100 100 100 100 3.1-3.5 3.7=100 HA ASP 53 - HG LEU 30 far 0 96 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1899 from cnoeabs.peaks (1.69, 1.54, 26.06 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 30 + HG LEU 30 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 27 + HG LEU 30 OK 96 99 100 97 2.7-3.9 4545/2.1=50, ~4584=36...(14) HG3 ARG 28 - HG LEU 30 far 0 60 0 - 4.9-7.5 HB3 LYS 31 - HG LEU 30 far 0 98 0 - 6.7-7.2 HB3 GLU 51 - HG LEU 30 far 0 99 0 - 7.4-7.7 HD3 LYS 31 - HG LEU 30 far 0 87 0 - 8.6-9.1 HD2 LYS 31 - HG LEU 30 far 0 83 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1900 from cnoeabs.peaks (0.90, 1.54, 26.06 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 30 + HG LEU 30 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 30 + HG LEU 30 OK 60 60 100 100 2.1-2.1 2.1=100 QD2 LEU 23 - HG LEU 30 far 0 92 0 - 4.3-5.1 QB ALA 75 - HG LEU 30 far 0 60 0 - 6.3-6.6 QD1 LEU 76 - HG LEU 30 far 0 89 0 - 8.1-8.3 HD3 LYS 26 - HG LEU 30 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1901 from cnoeabs.peaks (1.54, 1.54, 26.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 30 + HG LEU 30 OK 100 100 - 100 Peak 1902 from cnoeabs.peaks (0.77, 1.54, 26.06 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 30 + HG LEU 30 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 23 - HG LEU 30 far 0 87 0 - 4.8-5.3 QG1 VAL 20 - HG LEU 30 far 0 73 0 - 7.7-8.3 HG2 LYS 26 - HG LEU 30 far 0 78 0 - 7.9-9.0 QD2 LEU 79 - HG LEU 30 far 0 92 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1903 from cnoeabs.peaks (0.87, 1.54, 26.06 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 30 + HG LEU 30 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 30 + HG LEU 30 OK 60 60 100 100 2.4-3.0 3.0=100 QB ALA 75 - HG LEU 30 far 0 100 0 - 6.3-6.6 QD1 LEU 76 - HG LEU 30 far 0 96 0 - 8.1-8.3 HD2 LYS 26 - HG LEU 30 far 0 85 0 - 9.4-10.0 HD3 LYS 26 - HG LEU 30 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1904 from cnoeabs.peaks (8.11, 0.77, 26.77 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 30 + QD1 LEU 30 OK 100 100 100 100 3.3-3.7 637=100, 636/2.1=94...(14) H ALA 71 - QD1 LEU 30 far 0 89 0 - 8.6-9.2 H ALA 89 - QD1 LEU 30 far 0 100 0 - 9.9-23.8 Violated in 0 structures by 0.00 A. Peak 1905 from cnoeabs.peaks (4.22, 0.77, 26.77 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 30 + QD1 LEU 30 OK 100 100 100 100 3.8-4.0 4.0=100 HA ASP 53 - QD1 LEU 30 far 0 96 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 1906 from cnoeabs.peaks (1.69, 0.77, 26.77 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 30 + QD1 LEU 30 OK 100 100 100 100 2.2-2.4 3.1=100 HB3 ARG 27 + QD1 LEU 30 OK 97 99 100 98 3.0-3.3 1.8/4584=53, 4545/2.1=45...(15) HG3 ARG 28 - QD1 LEU 30 far 0 60 0 - 5.4-7.6 HB3 LYS 31 - QD1 LEU 30 far 0 98 0 - 6.3-6.8 HB3 GLU 51 - QD1 LEU 30 far 0 99 0 - 6.7-7.1 HD3 LYS 31 - QD1 LEU 30 far 0 87 0 - 7.4-8.3 HD2 LYS 31 - QD1 LEU 30 far 0 83 0 - 8.4-9.1 HB3 LEU 73 - QD1 LEU 30 far 0 83 0 - 8.7-9.6 HB3 LYS 17 - QD1 LEU 30 far 0 60 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1907 from cnoeabs.peaks (0.90, 0.77, 26.77 ppm; 2.72 A): 3 out of 8 assignments used, quality = 1.00: * HB3 LEU 30 + QD1 LEU 30 OK 94 100 100 94 2.3-2.6 3.1=68, 4582/6039=24...(14) QD2 LEU 23 + QD1 LEU 30 OK 80 92 100 87 1.9-2.5 2.1/6079=39, 1612=29...(14) QD2 LEU 30 + QD1 LEU 30 OK 60 60 100 100 1.9-2.1 2.1=100 QB ALA 75 - QD1 LEU 30 far 0 60 0 - 3.9-4.6 QD1 LEU 76 - QD1 LEU 30 far 0 89 0 - 5.1-5.3 HD3 LYS 26 - QD1 LEU 30 far 0 100 0 - 6.9-7.5 QD1 LEU 85 - QD1 LEU 30 far 0 99 0 - 7.5-17.4 QD1 LEU 87 - QD1 LEU 30 far 0 100 0 - 9.0-17.6 Violated in 0 structures by 0.00 A. Peak 1908 from cnoeabs.peaks (1.54, 0.77, 26.77 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 30 + QD1 LEU 30 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LYS 26 - QD1 LEU 30 far 0 78 0 - 4.2-4.6 HG3 ARG 27 - QD1 LEU 30 far 0 78 0 - 4.7-5.1 QB ALA 71 - QD1 LEU 30 far 0 83 0 - 6.6-6.8 HD2 LYS 56 - QD1 LEU 30 far 0 99 0 - 8.6-10.6 HB2 LEU 85 - QD1 LEU 30 far 0 65 0 - 8.7-21.4 Violated in 0 structures by 0.00 A. Peak 1909 from cnoeabs.peaks (0.77, 0.77, 26.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 30 + QD1 LEU 30 OK 100 100 - 100 Peak 1910 from cnoeabs.peaks (0.87, 0.77, 26.77 ppm; 2.78 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 30 + QD1 LEU 30 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 LEU 30 + QD1 LEU 30 OK 56 60 100 93 2.3-2.6 3.1=72, 4.0/637=22...(14) QB ALA 75 - QD1 LEU 30 far 0 100 0 - 3.9-4.6 QD1 LEU 76 - QD1 LEU 30 far 0 96 0 - 5.1-5.3 HD3 LYS 26 - QD1 LEU 30 far 0 60 0 - 6.9-7.5 HD2 LYS 26 - QD1 LEU 30 far 0 85 0 - 6.9-7.4 QD1 LEU 85 - QD1 LEU 30 far 0 81 0 - 7.5-17.4 QD2 LEU 73 - QD1 LEU 30 far 0 60 0 - 7.7-8.6 QD1 LEU 87 - QD1 LEU 30 far 0 73 0 - 9.0-17.6 QD2 LEU 87 - QD1 LEU 30 far 0 71 0 - 9.1-19.7 Violated in 0 structures by 0.00 A. Peak 1911 from cnoeabs.peaks (8.11, 0.87, 22.29 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 30 + QD2 LEU 30 OK 100 100 100 100 2.5-3.5 636/2.1=86, 2.9/1912=76...(16) H ALA 71 - QD2 LEU 30 far 0 89 0 - 9.2-10.7 H ALA 89 - QD2 LEU 30 far 0 100 0 - 9.7-24.3 Violated in 0 structures by 0.00 A. Peak 1912 from cnoeabs.peaks (4.22, 0.87, 22.29 ppm; 2.80 A): 1 out of 3 assignments used, quality = 0.97: * HA LEU 30 + QD2 LEU 30 OK 97 100 100 97 2.0-2.5 1882=49, 2.9/1911=31...(18) HA ASP 53 - QD2 LEU 30 far 0 96 0 - 4.6-5.1 HA LEU 87 - QD2 LEU 30 far 0 87 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 1913 from cnoeabs.peaks (1.69, 0.87, 22.29 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LEU 30 + QD2 LEU 30 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 ARG 27 + QD2 LEU 30 OK 97 99 100 98 1.9-2.1 4545=42, 1.8/4546=40...(17) HG3 ARG 28 - QD2 LEU 30 far 0 60 0 - 4.4-7.4 HB3 GLU 51 - QD2 LEU 30 far 0 99 0 - 5.1-5.4 HB3 LYS 31 - QD2 LEU 30 far 0 98 0 - 5.3-6.4 HD3 LYS 31 - QD2 LEU 30 far 0 87 0 - 7.1-7.9 HD2 LYS 31 - QD2 LEU 30 far 0 83 0 - 8.3-8.8 HB3 LEU 73 - QD2 LEU 30 far 0 83 0 - 9.4-11.0 HB3 LYS 91 - QD2 LEU 30 far 0 100 0 - 9.5-26.6 HG2 LYS 78 - QD2 LEU 30 far 0 97 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1914 from cnoeabs.peaks (0.90, 0.87, 22.29 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: QD2 LEU 30 + QD2 LEU 30 OK 60 60 - 100 Reference assignment not found: HB3 LEU 30 - QD2 LEU 30 Peak 1915 from cnoeabs.peaks (1.54, 0.87, 22.29 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 30 + QD2 LEU 30 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 27 - QD2 LEU 30 far 12 78 15 - 2.9-3.7 HB3 LYS 26 - QD2 LEU 30 far 0 78 0 - 4.9-5.4 QB ALA 71 - QD2 LEU 30 far 0 83 0 - 6.7-7.7 HD2 LYS 56 - QD2 LEU 30 far 0 99 0 - 6.9-8.7 HB2 LEU 85 - QD2 LEU 30 far 0 65 0 - 8.7-21.7 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (0.77, 0.87, 22.29 ppm; 2.59 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 30 + QD2 LEU 30 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 23 + QD2 LEU 30 OK 34 87 55 71 2.5-3.5 ~6079=18, 4481/4586=11...(15) QD2 LEU 79 - QD2 LEU 30 far 0 92 0 - 6.1-6.6 HG2 LYS 26 - QD2 LEU 30 far 0 78 0 - 6.5-7.3 QG1 VAL 20 - QD2 LEU 30 far 0 73 0 - 7.1-7.8 QD1 LEU 73 - QD2 LEU 30 far 0 99 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1917 from cnoeabs.peaks (0.87, 0.87, 22.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 30 + QD2 LEU 30 OK 100 100 - 100 Peak 1918 from cnoeabs.peaks (8.49, 4.60, 54.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HA LYS 31 OK 100 100 100 100 2.8-2.8 3.0=100 H LYS 31 - HA ASN 24 far 0 57 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 1919 from cnoeabs.peaks (4.60, 4.60, 54.66 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HA LYS 31 OK 100 100 - 100 HA ASN 24 + HA ASN 24 OK 26 26 - 100 Peak 1920 from cnoeabs.peaks (1.79, 4.60, 54.66 ppm; 3.31 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LYS 31 + HA LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 27 - HA ASN 24 far 0 51 0 - 4.9-5.4 HB3 GLU 33 - HA LYS 31 far 0 63 0 - 5.9-6.3 HB3 ARG 28 - HA ASN 24 far 0 41 0 - 6.2-7.4 HB2 ARG 28 - HA ASN 24 far 0 57 0 - 6.4-7.2 HG LEU 76 - HA ASN 24 far 0 39 0 - 7.2-7.6 HG2 GLU 51 - HA LYS 31 far 0 81 0 - 7.4-7.7 HG3 GLU 51 - HA LYS 31 far 0 78 0 - 8.6-8.9 HB2 MET 48 - HA LYS 31 far 0 99 0 - 8.6-8.8 HB2 LYS 31 - HA ASN 24 far 0 57 0 - 8.8-9.5 HB2 ARG 28 - HA LYS 31 far 0 100 0 - 9.3-10.7 HB3 ARG 28 - HA LYS 31 far 0 83 0 - 9.7-11.1 HB2 ARG 27 - HA LYS 31 far 0 97 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1921 from cnoeabs.peaks (1.70, 4.60, 54.66 ppm; 3.40 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 30 + HA LYS 31 OK 43 98 45 96 3.9-4.6 642/3.0=47, ~128=33...(17) HD3 LYS 31 + HA LYS 31 OK 29 65 50 88 2.4-4.6 4.9=33, 1.8/1969=19...(21) HB2 LEU 30 - HA ASN 24 poor 19 53 35 - 3.7-4.9 HD2 LYS 31 - HA LYS 31 poor 15 60 25 - 3.9-5.2 HB3 ARG 27 - HA ASN 24 far 0 57 0 - 5.0-5.6 HB3 GLU 51 - HA LYS 31 far 0 89 0 - 5.8-6.1 HB3 LYS 31 - HA ASN 24 far 0 57 0 - 8.8-9.4 HB3 ARG 27 - HA LYS 31 far 0 100 0 - 8.8-9.5 HD3 LYS 31 - HA ASN 24 far 0 30 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1922 from cnoeabs.peaks (1.41, 4.60, 54.66 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 31 + HA LYS 31 OK 100 100 100 100 2.9-4.0 3.7=100 HG2 ARG 27 - HA ASN 24 far 0 52 0 - 7.2-7.6 HG2 LYS 31 - HA ASN 24 far 0 57 0 - 9.8-11.3 QB ALA 69 - HA ASN 24 far 0 36 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (1.30, 4.60, 54.66 ppm; 4.22 A increased from 3.75 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 31 + HA LYS 31 OK 100 100 100 100 3.0-4.0 3.7=100 HB VAL 50 - HA LYS 31 far 0 71 0 - 5.9-6.1 HB2 LYS 26 - HA ASN 24 far 0 53 0 - 7.2-7.3 HB VAL 50 - HA ASN 24 far 0 33 0 - 7.8-8.6 HB3 LYS 68 - HA LYS 31 far 0 99 0 - 8.8-9.7 HG3 LYS 56 - HA LYS 31 far 0 83 0 - 9.7-10.3 HG3 LYS 31 - HA ASN 24 far 0 57 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1924 from cnoeabs.peaks (1.67, 4.60, 54.66 ppm; 3.38 A): 4 out of 14 assignments used, quality = 0.87: HB3 LYS 31 + HA LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HA LYS 31 OK 46 100 50 92 2.4-4.6 1934/3.0=33, 4.9=32...(21) HB2 LEU 30 + HA LYS 31 OK 24 83 30 97 3.9-4.6 645/3.0=59, ~128=32...(17) * HD2 LYS 31 + HA LYS 31 OK 23 100 25 92 3.9-5.2 4.9=32, 1.8/1979=19...(22) HB2 LEU 30 - HA ASN 24 poor 12 41 30 - 3.7-4.9 HB3 ARG 27 - HA ASN 24 far 0 30 0 - 5.0-5.6 HG3 ARG 28 - HA ASN 24 far 0 53 0 - 5.5-8.8 HB3 GLU 51 - HA LYS 31 far 0 96 0 - 5.8-6.1 HG2 ARG 28 - HA ASN 24 far 0 51 0 - 6.7-8.7 HB3 LYS 31 - HA ASN 24 far 0 27 0 - 8.8-9.4 HB3 ARG 27 - HA LYS 31 far 0 65 0 - 8.8-9.5 HG2 ARG 28 - HA LYS 31 far 0 97 0 - 9.4-12.3 HD3 LYS 31 - HA ASN 24 far 0 57 0 - 9.5-11.7 HG3 ARG 28 - HA LYS 31 far 0 98 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (1.67, 4.60, 54.66 ppm; 3.38 A): 4 out of 14 assignments used, quality = 0.89: HB3 LYS 31 + HA LYS 31 OK 65 65 100 100 2.3-3.0 3.0=100 * HD3 LYS 31 + HA LYS 31 OK 46 100 50 92 2.4-4.6 1934/3.0=33, 4.9=32...(21) HB2 LEU 30 + HA LYS 31 OK 25 87 30 97 3.9-4.6 646/3.0=59, ~128=32...(17) HD2 LYS 31 + HA LYS 31 OK 23 100 25 92 3.9-5.2 4.9=32, 1.8/1979=19...(22) HB2 LEU 30 - HA ASN 24 poor 13 43 30 - 3.7-4.9 HB3 ARG 27 - HA ASN 24 far 0 33 0 - 5.0-5.6 HG3 ARG 28 - HA ASN 24 far 0 51 0 - 5.5-8.8 HB3 GLU 51 - HA LYS 31 far 0 97 0 - 5.8-6.1 HG2 ARG 28 - HA ASN 24 far 0 49 0 - 6.7-8.7 HB3 LYS 31 - HA ASN 24 far 0 30 0 - 8.8-9.4 HB3 ARG 27 - HA LYS 31 far 0 71 0 - 8.8-9.5 HG2 ARG 28 - HA LYS 31 far 0 95 0 - 9.4-12.3 HD3 LYS 31 - HA ASN 24 far 0 57 0 - 9.5-11.7 HG3 ARG 28 - HA LYS 31 far 0 97 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1926 from cnoeabs.peaks (2.97, 4.60, 54.66 ppm; 5.66 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HA LYS 31 OK 100 100 100 100 3.8-6.0 6.3=73, 3.0/1969=43...(22) * HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.8-6.1 6.3=73, 3.0/1969=43...(22) Violated in 0 structures by 0.00 A. Peak 1927 from cnoeabs.peaks (2.97, 4.60, 54.66 ppm; 5.66 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HA LYS 31 OK 100 100 100 100 3.8-6.0 6.3=73, 3.0/1969=43...(22) HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 3.8-6.1 6.3=73, 3.0/1969=43...(22) Violated in 0 structures by 0.00 A. Peak 1928 from cnoeabs.peaks (8.49, 1.79, 34.20 ppm; 4.07 A increased from 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.0-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 1929 from cnoeabs.peaks (4.60, 1.79, 34.20 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASN 24 - HB2 LYS 31 far 0 57 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1930 from cnoeabs.peaks (1.79, 1.79, 34.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 31 + HB2 LYS 31 OK 100 100 - 100 Peak 1931 from cnoeabs.peaks (1.70, 1.79, 34.20 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 31 + HB2 LYS 31 OK 33 65 80 62 2.1-3.6 3.6=30, 3.0/1937=6...(17) HB3 GLU 51 - HB2 LYS 31 far 0 89 0 - 3.0-5.1 HD2 LYS 31 - HB2 LYS 31 far 0 60 0 - 3.3-4.2 HB2 LEU 30 - HB2 LYS 31 far 0 98 0 - 5.1-5.7 HB3 ARG 27 - HB2 LYS 31 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1932 from cnoeabs.peaks (1.41, 1.79, 34.20 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 56 - HB2 LYS 31 far 0 92 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 1933 from cnoeabs.peaks (1.30, 1.79, 34.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 50 - HB2 LYS 31 far 0 71 0 - 6.1-7.4 HG3 LYS 56 - HB2 LYS 31 far 0 83 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (1.67, 1.79, 34.20 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.82: HB3 LYS 31 + HB2 LYS 31 OK 60 60 100 100 1.8-1.8 1.8=100 HD3 LYS 31 + HB2 LYS 31 OK 54 100 80 67 2.1-3.6 3.6=30, 1964/3.0=11...(17) HB3 GLU 51 - HB2 LYS 31 far 0 96 0 - 3.0-5.1 ! HD2 LYS 31 - HB2 LYS 31 far 0 100 0 - 3.3-4.2 HB2 LEU 30 - HB2 LYS 31 far 0 83 0 - 5.1-5.7 HB3 ARG 27 - HB2 LYS 31 far 0 65 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (1.67, 1.79, 34.20 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.84: HB3 LYS 31 + HB2 LYS 31 OK 65 65 100 100 1.8-1.8 1.8=100 * HD3 LYS 31 + HB2 LYS 31 OK 54 100 80 67 2.1-3.6 3.6=30, 1964/3.0=11...(17) HB3 GLU 51 - HB2 LYS 31 far 0 97 0 - 3.0-5.1 HD2 LYS 31 - HB2 LYS 31 far 0 100 0 - 3.3-4.2 HB2 LEU 30 - HB2 LYS 31 far 0 87 0 - 5.1-5.7 HB3 ARG 27 - HB2 LYS 31 far 0 71 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1936 from cnoeabs.peaks (2.97, 1.79, 34.20 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.5-5.0 5.3=78, 3.0/1934=47...(24) * HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.7-4.9 5.3=78, 3.0/1934=47...(24) Violated in 0 structures by 0.00 A. Peak 1937 from cnoeabs.peaks (2.97, 1.79, 34.20 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.5-5.0 5.3=78, 3.0/1934=47...(24) HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 2.7-4.9 5.3=78, 3.0/1934=47...(24) Violated in 0 structures by 0.00 A. Peak 1938 from cnoeabs.peaks (8.49, 1.70, 34.20 ppm; 4.04 A increased from 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 1939 from cnoeabs.peaks (4.60, 1.70, 34.20 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 12 - HB2 LYS 17 far 0 66 0 - 5.6-9.1 HA LEU 12 - HB3 LYS 17 far 0 69 0 - 5.7-9.0 HA ASN 24 - HB3 LYS 31 far 0 57 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1940 from cnoeabs.peaks (1.79, 1.70, 34.20 ppm; 2.40 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 51 - HB3 LYS 31 far 0 81 0 - 4.9-6.7 HB3 GLU 33 - HB3 LYS 31 far 0 63 0 - 5.6-5.9 HB2 LYS 91 - HB2 LYS 17 far 0 70 0 - 6.0-34.8 HG3 GLU 51 - HB3 LYS 31 far 0 78 0 - 6.1-7.9 HB2 LYS 91 - HB3 LYS 17 far 0 72 0 - 7.2-34.7 QE MET 11 - HB2 LYS 17 far 0 56 0 - 9.0-11.0 QE MET 11 - HB3 LYS 17 far 0 58 0 - 9.0-11.3 HG LEU 76 - HB3 LYS 17 far 0 52 0 - 9.1-11.3 HB2 ARG 28 - HB3 LYS 31 far 0 100 0 - 9.4-10.9 HB2 MET 48 - HB3 LYS 31 far 0 99 0 - 9.4-10.1 HB3 ARG 28 - HB3 LYS 31 far 0 83 0 - 9.6-11.5 HG LEU 76 - HB2 LYS 17 far 0 51 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1941 from cnoeabs.peaks (1.70, 1.70, 34.20 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 LYS 31 + HB3 LYS 31 OK 100 100 - 100 HB3 LYS 17 + HB3 LYS 17 OK 54 54 - 100 HB2 LYS 17 + HB2 LYS 17 OK 51 51 - 100 Peak 1942 from cnoeabs.peaks (1.41, 1.70, 34.20 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 69 - HB3 LYS 17 far 0 49 0 - 7.9-9.0 QB ALA 69 - HB2 LYS 17 far 0 47 0 - 8.3-9.3 HD3 LYS 56 - HB3 LYS 31 far 0 92 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1943 from cnoeabs.peaks (1.30, 1.70, 34.20 ppm; 3.21 A): 3 out of 5 assignments used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 17 + HB3 LYS 17 OK 37 37 100 100 2.6-3.0 2.9=100 HG3 LYS 17 + HB2 LYS 17 OK 36 36 100 100 2.2-3.0 2.9=100 HB VAL 50 - HB3 LYS 31 far 0 71 0 - 6.2-7.4 HG3 LYS 56 - HB3 LYS 31 far 0 83 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 1944 from cnoeabs.peaks (1.67, 1.70, 34.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.60: HB3 LYS 31 + HB3 LYS 31 OK 60 60 - 100 Reference assignment not found: HD2 LYS 31 - HB3 LYS 31 Peak 1945 from cnoeabs.peaks (1.67, 1.70, 34.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.65: HB3 LYS 31 + HB3 LYS 31 OK 65 65 - 100 Reference assignment not found: HD3 LYS 31 - HB3 LYS 31 Peak 1946 from cnoeabs.peaks (2.97, 1.70, 34.20 ppm; 4.80 A): 3 out of 8 assignments used, quality = 1.00: * HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.2-5.0 5.3=74, 1936/1.8=39...(24) HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.1-5.2 5.3=74, 1936/1.8=39...(24) HB3 HIS 15 + HB2 LYS 17 OK 43 71 70 87 3.8-7.0 ~4293=43, 4291/4.0=38...(5) HB3 HIS 15 - HB3 LYS 17 far 4 73 5 - 5.4-8.6 HE3 LYS 91 - HB2 LYS 17 far 0 71 0 - 8.4-36.6 HE2 LYS 91 - HB2 LYS 17 far 0 71 0 - 8.9-37.6 HE3 LYS 91 - HB3 LYS 17 far 0 73 0 - 9.2-36.6 HE2 LYS 91 - HB3 LYS 17 far 0 73 0 - 10.0-37.7 Violated in 0 structures by 0.00 A. Peak 1947 from cnoeabs.peaks (2.97, 1.70, 34.20 ppm; 4.80 A): 3 out of 8 assignments used, quality = 1.00: * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.1-5.2 5.3=74, 1937/1.8=39...(24) HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.2-5.0 5.3=74, 1937/1.8=39...(24) HB3 HIS 15 + HB2 LYS 17 OK 43 70 70 87 3.8-7.0 ~4293=43, 4291/4.0=38...(5) HB3 HIS 15 - HB3 LYS 17 far 4 72 5 - 5.4-8.6 HE3 LYS 91 - HB2 LYS 17 far 0 71 0 - 8.4-36.6 HE2 LYS 91 - HB2 LYS 17 far 0 71 0 - 8.9-37.6 HE3 LYS 91 - HB3 LYS 17 far 0 73 0 - 9.2-36.6 HE2 LYS 91 - HB3 LYS 17 far 0 73 0 - 10.0-37.7 Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (8.49, 1.41, 24.47 ppm; 5.10 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HG2 LYS 31 OK 100 100 100 100 4.1-5.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 1949 from cnoeabs.peaks (4.60, 1.41, 24.47 ppm; 4.22 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.9-4.0 3.7=100 HA ASN 24 - HG2 LYS 31 far 0 57 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1950 from cnoeabs.peaks (1.79, 1.41, 24.47 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 33 + HG2 LYS 31 OK 51 63 100 82 3.4-4.2 1960/1.8=25, ~4664=22...(13) HG2 GLU 51 - HG2 LYS 31 far 0 81 0 - 6.5-8.3 HB2 MET 48 - HG2 LYS 31 far 0 99 0 - 7.1-9.2 HG3 GLU 51 - HG2 LYS 31 far 0 78 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 1951 from cnoeabs.peaks (1.70, 1.41, 24.47 ppm; 3.23 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HG2 LYS 31 OK 65 65 100 100 2.6-3.0 3.0=100 HD2 LYS 31 + HG2 LYS 31 OK 60 60 100 100 2.3-2.7 3.0=100 HB3 GLU 51 - HG2 LYS 31 far 0 89 0 - 4.3-6.2 HB2 LEU 30 - HG2 LYS 31 far 0 98 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 1952 from cnoeabs.peaks (1.41, 1.41, 24.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 31 + HG2 LYS 31 OK 100 100 - 100 Peak 1953 from cnoeabs.peaks (1.30, 1.41, 24.47 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 50 - HG2 LYS 31 far 0 71 0 - 5.4-7.7 HG3 LYS 56 - HG2 LYS 31 far 0 83 0 - 7.0-9.5 HB3 LYS 68 - HG2 LYS 31 far 0 99 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1954 from cnoeabs.peaks (1.67, 1.41, 24.47 ppm; 2.99 A): 3 out of 5 assignments used, quality = 1.00: * HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-2.7 3.0=100 HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LYS 31 + HG2 LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 HB3 GLU 51 - HG2 LYS 31 far 0 96 0 - 4.3-6.2 HB2 LEU 30 - HG2 LYS 31 far 0 83 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 1955 from cnoeabs.peaks (1.67, 1.41, 24.47 ppm; 2.99 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LYS 31 + HG2 LYS 31 OK 65 65 100 100 2.3-3.0 3.0=100 HB3 GLU 51 - HG2 LYS 31 far 0 97 0 - 4.3-6.2 HB2 LEU 30 - HG2 LYS 31 far 0 87 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 1956 from cnoeabs.peaks (2.97, 1.41, 24.47 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1957 from cnoeabs.peaks (2.97, 1.41, 24.47 ppm; 4.03 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.1-4.1 3.6=100 HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (8.49, 1.30, 24.47 ppm; 5.01 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HG3 LYS 31 OK 100 100 100 100 4.0-5.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 1959 from cnoeabs.peaks (4.60, 1.30, 24.47 ppm; 4.07 A increased from 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HG3 LYS 31 OK 100 100 100 100 3.0-4.0 3.7=100 HA ASN 24 - HG3 LYS 31 far 0 57 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1960 from cnoeabs.peaks (1.79, 1.30, 24.47 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 33 + HG3 LYS 31 OK 48 63 100 77 3.0-3.8 3.0/4664=24, 1950/1.8=22...(14) HG2 GLU 51 - HG3 LYS 31 far 0 81 0 - 6.5-7.9 HG3 GLU 51 - HG3 LYS 31 far 0 78 0 - 7.2-8.7 HB2 MET 48 - HG3 LYS 31 far 0 99 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1961 from cnoeabs.peaks (1.70, 1.30, 24.47 ppm; 3.12 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HG3 LYS 31 OK 65 65 100 100 2.7-3.0 3.0=100 HD2 LYS 31 + HG3 LYS 31 OK 60 60 100 100 2.2-2.6 3.0=100 HB3 GLU 51 - HG3 LYS 31 far 0 89 0 - 4.2-5.7 HB2 LEU 30 - HG3 LYS 31 far 0 98 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1962 from cnoeabs.peaks (1.41, 1.30, 24.47 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 56 - HG3 LYS 31 far 0 92 0 - 8.6-10.2 HB3 LEU 34 - HG3 LYS 31 far 0 93 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1963 from cnoeabs.peaks (1.30, 1.30, 24.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 31 + HG3 LYS 31 OK 100 100 - 100 Peak 1964 from cnoeabs.peaks (1.67, 1.30, 24.47 ppm; 2.95 A): 3 out of 5 assignments used, quality = 1.00: * HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.6 3.0=99 HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.7-3.0 3.0=99 HB3 LYS 31 + HG3 LYS 31 OK 59 60 100 99 2.3-3.0 3.0=97, 4.1/137=22...(12) HB3 GLU 51 - HG3 LYS 31 far 0 96 0 - 4.2-5.7 HB2 LEU 30 - HG3 LYS 31 far 0 83 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1965 from cnoeabs.peaks (1.67, 1.30, 24.47 ppm; 2.95 A): 3 out of 5 assignments used, quality = 1.00: * HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.7-3.0 3.0=99 HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.2-2.6 3.0=99 HB3 LYS 31 + HG3 LYS 31 OK 65 65 100 99 2.3-3.0 3.0=97, 4.1/137=22...(12) HB3 GLU 51 - HG3 LYS 31 far 0 97 0 - 4.2-5.7 HB2 LEU 30 - HG3 LYS 31 far 0 87 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1966 from cnoeabs.peaks (2.97, 1.30, 24.47 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1967 from cnoeabs.peaks (2.97, 1.30, 24.47 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.2-4.2 3.6=100 HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (4.60, 1.67, 28.92 ppm; 4.69 A increased from 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.9-5.2 4.9=86, ~643=39...(26) HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.4-4.6 4.9=86, 3.0/1934=46...(25) HA ASN 24 - HD3 LYS 31 far 0 57 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1970 from cnoeabs.peaks (1.79, 1.67, 28.92 ppm; 6.20 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.3-4.2 3.6=100 HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.1-3.6 3.6=100 HB3 GLU 33 + HD2 LYS 31 OK 62 63 100 99 2.5-3.2 3.0/4666=76, ~4664=57...(11) HB3 GLU 33 + HD3 LYS 31 OK 62 63 100 99 4.2-4.9 ~4666=71, ~4664=57...(11) HG2 GLU 51 - HD3 LYS 31 lone 2 80 50 6 5.6-8.9 ~5066=3 HG3 GLU 51 - HD3 LYS 31 lone 2 78 45 6 6.2-9.9 ~5066=3 HB2 MET 48 - HD2 LYS 31 far 0 99 0 - 7.1-8.8 HG2 GLU 51 - HD2 LYS 31 far 0 81 0 - 7.2-9.2 HG3 GLU 51 - HD2 LYS 31 far 0 78 0 - 7.5-10.0 HB2 MET 48 - HD3 LYS 31 far 0 99 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 1971 from cnoeabs.peaks (1.70, 1.67, 28.92 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HD3 LYS 31 + HD3 LYS 31 OK 65 65 - 100 HD2 LYS 31 + HD2 LYS 31 OK 60 60 - 100 Reference assignment not found: HB3 LYS 31 - HD2 LYS 31 Peak 1972 from cnoeabs.peaks (1.41, 1.67, 28.92 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 34 - HD2 LYS 31 far 0 93 0 - 7.8-9.6 HD3 LYS 56 - HD3 LYS 31 far 0 92 0 - 7.9-12.1 HD3 LYS 56 - HD2 LYS 31 far 0 92 0 - 8.5-11.5 HB3 LEU 34 - HD3 LYS 31 far 0 93 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 1973 from cnoeabs.peaks (1.30, 1.67, 28.92 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 56 - HD3 LYS 31 far 0 83 0 - 6.2-10.1 HG3 LYS 56 - HD2 LYS 31 far 0 83 0 - 6.6-9.4 HB VAL 50 - HD2 LYS 31 far 0 71 0 - 6.8-7.7 HB VAL 50 - HD3 LYS 31 far 0 71 0 - 6.8-7.8 HB3 LYS 68 - HD3 LYS 31 far 0 99 0 - 9.3-12.7 HB3 LYS 68 - HD2 LYS 31 far 0 99 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1974 from cnoeabs.peaks (1.67, 1.67, 28.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 31 + HD2 LYS 31 OK 100 100 - 100 HD3 LYS 31 + HD3 LYS 31 OK 100 100 - 100 Peak 1975 from cnoeabs.peaks (1.67, 1.67, 28.92 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HD3 LYS 31 - HD2 LYS 31 Peak 1976 from cnoeabs.peaks (2.97, 1.67, 28.92 ppm; 3.03 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1977 from cnoeabs.peaks (2.97, 1.67, 28.92 ppm; 3.03 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (8.49, 1.67, 28.92 ppm; 5.51 A increased from 4.90 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 31 + HD3 LYS 31 OK 100 100 100 100 4.7-5.4 643/3.0=93, 5.8=86...(16) H LYS 31 + HD2 LYS 31 OK 90 100 90 100 5.6-6.1 643/3.0=93, 5.8=86...(15) Violated in 0 structures by 0.00 A. Peak 1979 from cnoeabs.peaks (4.60, 1.67, 28.92 ppm; 4.69 A increased from 4.17 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.9-5.2 4.9=86, ~643=39...(26) * HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.4-4.6 4.9=86, 3.0/1934=46...(25) HA ASN 24 - HD3 LYS 31 far 0 57 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1980 from cnoeabs.peaks (1.79, 1.67, 28.92 ppm; 6.20 A): 4 out of 10 assignments used, quality = 1.00: * HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.3-4.2 3.6=100 HB3 GLU 33 + HD3 LYS 31 OK 62 63 100 99 4.2-4.9 ~4666=71, ~4664=57...(11) HB3 GLU 33 + HD2 LYS 31 OK 62 63 100 100 2.5-3.2 3.0/4666=79, ~4664=57...(11) HG2 GLU 51 - HD3 LYS 31 lone 2 81 50 6 5.6-8.9 ~5066=3 HG3 GLU 51 - HD3 LYS 31 lone 2 78 45 6 6.2-9.9 ~5066=3 HB2 MET 48 - HD2 LYS 31 far 0 99 0 - 7.1-8.8 HG2 GLU 51 - HD2 LYS 31 far 0 80 0 - 7.2-9.2 HG3 GLU 51 - HD2 LYS 31 far 0 78 0 - 7.5-10.0 HB2 MET 48 - HD3 LYS 31 far 0 99 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 1981 from cnoeabs.peaks (1.70, 1.67, 28.92 ppm; diagonal): 2 out of 2 assignments used, quality = 0.86: HD3 LYS 31 + HD3 LYS 31 OK 65 65 - 100 HD2 LYS 31 + HD2 LYS 31 OK 60 60 - 100 Reference assignment not found: HB3 LYS 31 - HD3 LYS 31 Peak 1982 from cnoeabs.peaks (1.41, 1.67, 28.92 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LEU 34 - HD2 LYS 31 far 0 93 0 - 7.8-9.6 HD3 LYS 56 - HD3 LYS 31 far 0 92 0 - 7.9-12.1 HD3 LYS 56 - HD2 LYS 31 far 0 92 0 - 8.5-11.5 HB3 LEU 34 - HD3 LYS 31 far 0 93 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 1983 from cnoeabs.peaks (1.30, 1.67, 28.92 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-2.6 3.0=100 HG3 LYS 56 - HD3 LYS 31 far 0 83 0 - 6.2-10.1 HG3 LYS 56 - HD2 LYS 31 far 0 83 0 - 6.6-9.4 HB VAL 50 - HD2 LYS 31 far 0 71 0 - 6.8-7.7 HB VAL 50 - HD3 LYS 31 far 0 71 0 - 6.8-7.8 HB3 LYS 68 - HD3 LYS 31 far 0 99 0 - 9.3-12.7 HB3 LYS 68 - HD2 LYS 31 far 0 99 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1984 from cnoeabs.peaks (1.67, 1.67, 28.92 ppm; diagonal): 2 out of 2 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 Reference assignment not found: HD2 LYS 31 - HD3 LYS 31 Peak 1985 from cnoeabs.peaks (1.67, 1.67, 28.92 ppm; diagonal): 2 out of 2 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 Peak 1986 from cnoeabs.peaks (2.97, 1.67, 28.92 ppm; 3.03 A): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1987 from cnoeabs.peaks (2.97, 1.67, 28.92 ppm; 3.03 A): 4 out of 4 assignments used, quality = 1.00: * HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1989 from cnoeabs.peaks (4.60, 2.97, 41.78 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.8-6.1 6.3=96, 1969/3.0=47...(22) HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.8-6.0 6.3=96, 1969/3.0=47...(22) HA HIS 10 - HE3 LYS 91 far 0 90 0 - 9.2-42.1 Violated in 0 structures by 0.00 A. Peak 1990 from cnoeabs.peaks (1.79, 2.97, 41.78 ppm; 4.45 A): 6 out of 20 assignments used, quality = 1.00: HB2 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.5-5.0 5.3=59, 1934/3.0=45...(24) * HB2 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.7-4.9 5.3=59, 1934/3.0=45...(24) HB2 LYS 91 + HE2 LYS 91 OK 91 98 95 98 3.7-5.4 5.0=69, 3714/3.0=38...(14) HB2 LYS 91 + HE3 LYS 91 OK 91 98 95 98 2.1-5.2 5.0=69, 3714/3.0=38...(9) HB3 GLU 33 + HE2 LYS 31 OK 26 63 65 64 4.0-5.4 ~4666=29, 1950/3.6=23...(5) HB3 GLU 33 + HE3 LYS 31 OK 22 63 55 64 3.8-5.4 ~4666=29, 1950/3.6=23...(5) QB ALA 74 - HE2 LYS 91 far 5 95 5 - 2.8-30.9 QB ALA 74 - HE3 LYS 91 far 5 95 5 - 3.5-30.8 HD3 LYS 78 - HE2 LYS 91 far 0 99 0 - 6.9-35.0 HG3 GLU 51 - HE2 LYS 91 far 0 76 0 - 6.9-39.0 HG2 GLU 51 - HE3 LYS 31 far 0 81 0 - 7.1-10.0 HG3 GLU 51 - HE3 LYS 91 far 0 76 0 - 7.1-39.4 HG2 GLU 51 - HE2 LYS 31 far 0 81 0 - 7.3-10.0 HG3 GLU 51 - HE3 LYS 31 far 0 78 0 - 7.6-10.7 HG2 GLU 51 - HE3 LYS 91 far 0 78 0 - 7.8-38.3 HG2 GLU 51 - HE2 LYS 91 far 0 78 0 - 7.9-37.9 HG3 GLU 51 - HE2 LYS 31 far 0 78 0 - 8.2-10.8 HD3 LYS 78 - HE3 LYS 91 far 0 99 0 - 8.3-35.1 HB2 MET 48 - HE3 LYS 31 far 0 99 0 - 9.0-11.2 HB2 MET 48 - HE2 LYS 31 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1991 from cnoeabs.peaks (1.70, 2.97, 41.78 ppm; 3.05 A): 7 out of 22 assignments used, quality = 0.99: HD3 LYS 31 + HE2 LYS 31 OK 65 65 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE3 LYS 31 OK 65 65 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 60 60 100 100 2.2-3.0 3.0=100 * HB3 LYS 31 + HE2 LYS 31 OK 33 100 40 83 2.2-5.0 5.3=19, ~1934=12...(22) HB3 LYS 31 + HE3 LYS 31 OK 29 100 35 83 2.1-5.2 5.3=19, ~1934=12...(22) HB3 LYS 91 + HE3 LYS 91 OK 21 92 30 74 2.3-4.6 3750/3.0=27, 3760/3.0=25...(9) HB3 LYS 91 - HE2 LYS 91 far 14 92 15 - 2.5-4.7 HB3 GLU 51 - HE3 LYS 31 far 0 89 0 - 5.3-7.8 HB3 GLU 51 - HE2 LYS 31 far 0 89 0 - 5.6-7.9 HB3 LEU 73 - HE2 LYS 91 far 0 58 0 - 6.8-34.7 HB2 LEU 30 - HE3 LYS 31 far 0 98 0 - 7.3-9.3 HG2 LYS 78 - HE3 LYS 91 far 0 99 0 - 7.3-36.4 HB2 LEU 30 - HE2 LYS 31 far 0 98 0 - 7.4-9.4 HG2 LYS 78 - HE2 LYS 91 far 0 99 0 - 7.7-36.4 HB3 LEU 73 - HE3 LYS 91 far 0 58 0 - 8.1-34.8 HB2 LYS 17 - HE3 LYS 91 far 0 78 0 - 8.4-36.6 HB2 LYS 17 - HE2 LYS 91 far 0 78 0 - 8.9-37.6 HB3 LYS 17 - HE3 LYS 91 far 0 80 0 - 9.2-36.6 HB3 GLU 51 - HE3 LYS 91 far 0 86 0 - 9.6-39.4 HB3 GLU 51 - HE2 LYS 91 far 0 86 0 - 9.7-39.1 HB3 LYS 17 - HE2 LYS 91 far 0 80 0 - 10.0-37.7 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (1.41, 2.97, 41.78 ppm; 3.74 A increased from 3.52 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 HG2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.1-4.1 3.6=100 HD3 LYS 56 - HE3 LYS 91 far 0 90 0 - 5.7-42.3 HD3 LYS 56 - HE2 LYS 91 far 0 90 0 - 6.3-42.1 HB3 LEU 34 - HE3 LYS 31 far 0 93 0 - 8.5-11.5 HD3 LYS 56 - HE3 LYS 31 far 0 92 0 - 9.0-12.3 HB3 LEU 34 - HE2 LYS 31 far 0 93 0 - 9.2-11.4 HD3 LYS 56 - HE2 LYS 31 far 0 92 0 - 9.3-12.4 QB ALA 69 - HE2 LYS 91 far 0 73 0 - 9.7-31.5 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (1.30, 2.97, 41.78 ppm; 4.13 A increased from 3.67 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 HG3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.2-4.2 3.6=100 QB ALA 60 - HE3 LYS 91 far 0 95 0 - 5.3-37.5 HG3 LYS 56 - HE2 LYS 91 far 0 80 0 - 6.0-42.9 HG3 LYS 56 - HE3 LYS 91 far 0 80 0 - 6.1-43.1 QB ALA 60 - HE2 LYS 91 far 0 95 0 - 6.5-37.5 HG3 LYS 17 - HE3 LYS 91 far 0 58 0 - 7.0-38.6 HG3 LYS 56 - HE3 LYS 31 far 0 83 0 - 7.5-10.4 HG3 LYS 17 - HE2 LYS 91 far 0 58 0 - 7.5-39.6 HG3 LYS 56 - HE2 LYS 31 far 0 83 0 - 7.9-10.9 HB VAL 50 - HE3 LYS 31 far 0 71 0 - 8.7-9.8 HB VAL 50 - HE2 LYS 31 far 0 71 0 - 8.8-9.8 HB VAL 50 - HE2 LYS 91 far 0 68 0 - 9.2-37.0 HG3 ARG 45 - HE3 LYS 91 far 0 84 0 - 9.9-49.0 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 3.11 A increased from 2.77 A): 6 out of 20 assignments used, quality = 1.00: * HD2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 31 + HE2 LYS 31 OK 23 60 45 86 2.2-5.0 5.3=20, ~1934=13...(22) HB3 LYS 31 + HE3 LYS 31 OK 21 60 40 86 2.1-5.2 5.3=20, ~1934=13...(22) HB3 LYS 91 - HE3 LYS 91 poor 20 88 30 74 2.3-4.6 3750/3.0=25, 5.0=24...(9) HB3 LYS 91 - HE2 LYS 91 poor 18 88 20 - 2.5-4.7 HB3 GLU 51 - HE3 LYS 31 far 0 96 0 - 5.3-7.8 HB3 LYS 14 - HE3 LYS 91 far 0 68 0 - 5.4-34.9 HB3 GLU 51 - HE2 LYS 31 far 0 96 0 - 5.6-7.9 HB2 LYS 14 - HE3 LYS 91 far 0 68 0 - 5.9-35.0 HB3 LYS 14 - HE2 LYS 91 far 0 68 0 - 6.5-36.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 6.8-34.7 HB2 LYS 14 - HE2 LYS 91 far 0 68 0 - 7.3-36.3 HB2 LEU 30 - HE3 LYS 31 far 0 83 0 - 7.3-9.3 HB2 LEU 30 - HE2 LYS 31 far 0 83 0 - 7.4-9.4 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 8.1-34.8 HB3 GLU 51 - HE3 LYS 91 far 0 93 0 - 9.6-39.4 HB3 GLU 51 - HE2 LYS 91 far 0 93 0 - 9.7-39.1 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 3.11 A increased from 2.77 A): 7 out of 22 assignments used, quality = 1.00: * HD3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 31 + HE2 LYS 31 OK 25 65 45 86 2.2-5.0 5.3=20, ~1934=13...(22) HB3 LYS 31 + HE3 LYS 31 OK 22 65 40 86 2.1-5.2 5.3=20, ~1934=13...(22) HB3 LYS 91 + HE3 LYS 91 OK 21 91 30 76 2.3-4.6 3750/3.0=27, 3760/3.0=25...(9) HB3 LYS 91 - HE2 LYS 91 poor 18 91 20 - 2.5-4.7 HB3 GLU 51 - HE3 LYS 31 far 0 97 0 - 5.3-7.8 HB3 LYS 14 - HE3 LYS 91 far 0 63 0 - 5.4-34.9 HB3 GLU 51 - HE2 LYS 31 far 0 97 0 - 5.6-7.9 HB2 LYS 14 - HE3 LYS 91 far 0 63 0 - 5.9-35.0 HB3 LYS 14 - HE2 LYS 91 far 0 63 0 - 6.5-36.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 6.8-34.7 HB2 LYS 14 - HE2 LYS 91 far 0 63 0 - 7.3-36.3 HB2 LEU 30 - HE3 LYS 31 far 0 87 0 - 7.3-9.3 HG2 LYS 78 - HE3 LYS 91 far 0 60 0 - 7.3-36.4 HB2 LEU 30 - HE2 LYS 31 far 0 87 0 - 7.4-9.4 HG2 LYS 78 - HE2 LYS 91 far 0 60 0 - 7.7-36.4 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 8.1-34.8 HB3 GLU 51 - HE3 LYS 91 far 0 95 0 - 9.6-39.4 HB3 GLU 51 - HE2 LYS 91 far 0 95 0 - 9.7-39.1 Violated in 0 structures by 0.00 A. Peak 1996 from cnoeabs.peaks (2.97, 2.97, 41.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 31 + HE2 LYS 31 OK 100 100 - 100 HE3 LYS 31 + HE3 LYS 31 OK 100 100 - 100 HE3 LYS 91 + HE3 LYS 91 OK 99 99 - 100 HE2 LYS 91 + HE2 LYS 91 OK 99 99 - 100 Peak 1997 from cnoeabs.peaks (2.97, 2.97, 41.78 ppm; diagonal): 4 out of 4 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 HE3 LYS 91 + HE3 LYS 91 OK 99 99 - 100 HE2 LYS 91 + HE2 LYS 91 OK 99 99 - 100 Reference assignment not found: HE3 LYS 31 - HE2 LYS 31 Peak 1999 from cnoeabs.peaks (4.60, 2.97, 41.78 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 3.8-6.0 6.3=96, 1969/3.0=47...(22) HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 3.8-6.1 6.3=96, 1969/3.0=47...(22) HA HIS 10 - HE3 LYS 91 far 0 89 0 - 9.2-42.1 Violated in 0 structures by 0.00 A. Peak 2000 from cnoeabs.peaks (1.79, 2.97, 41.78 ppm; 4.45 A): 6 out of 20 assignments used, quality = 1.00: * HB2 LYS 31 + HE3 LYS 31 OK 99 100 100 99 2.5-5.0 5.3=59, 1934/3.0=45...(24) HB2 LYS 31 + HE2 LYS 31 OK 99 100 100 99 2.7-4.9 5.3=59, 1934/3.0=45...(24) HB2 LYS 91 + HE2 LYS 91 OK 91 98 95 98 3.7-5.4 5.0=69, 3714/3.0=38...(14) HB2 LYS 91 + HE3 LYS 91 OK 91 98 95 98 2.1-5.2 5.0=69, 3714/3.0=38...(9) HB3 GLU 33 + HE2 LYS 31 OK 26 63 65 64 4.0-5.4 ~4666=29, 1950/3.6=23...(5) HB3 GLU 33 + HE3 LYS 31 OK 22 63 55 64 3.8-5.4 ~4666=29, 1950/3.6=23...(5) QB ALA 74 - HE2 LYS 91 far 5 94 5 - 2.8-30.9 QB ALA 74 - HE3 LYS 91 far 5 94 5 - 3.5-30.8 HD3 LYS 78 - HE2 LYS 91 far 0 99 0 - 6.9-35.0 HG3 GLU 51 - HE2 LYS 91 far 0 75 0 - 6.9-39.0 HG2 GLU 51 - HE3 LYS 31 far 0 81 0 - 7.1-10.0 HG3 GLU 51 - HE3 LYS 91 far 0 75 0 - 7.1-39.4 HG2 GLU 51 - HE2 LYS 31 far 0 81 0 - 7.3-10.0 HG3 GLU 51 - HE3 LYS 31 far 0 78 0 - 7.6-10.7 HG2 GLU 51 - HE3 LYS 91 far 0 78 0 - 7.8-38.3 HG2 GLU 51 - HE2 LYS 91 far 0 78 0 - 7.9-37.9 HG3 GLU 51 - HE2 LYS 31 far 0 78 0 - 8.2-10.8 HD3 LYS 78 - HE3 LYS 91 far 0 99 0 - 8.3-35.1 HB2 MET 48 - HE3 LYS 31 far 0 99 0 - 9.0-11.2 HB2 MET 48 - HE2 LYS 31 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2001 from cnoeabs.peaks (1.70, 2.97, 41.78 ppm; 3.05 A): 7 out of 22 assignments used, quality = 0.99: HD3 LYS 31 + HE3 LYS 31 OK 65 65 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE2 LYS 31 OK 65 65 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 60 60 100 100 2.2-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 HB3 LYS 31 + HE2 LYS 31 OK 33 100 40 83 2.2-5.0 5.3=19, ~1934=12...(22) * HB3 LYS 31 + HE3 LYS 31 OK 29 100 35 83 2.1-5.2 5.3=19, ~1934=12...(22) HB3 LYS 91 + HE3 LYS 91 OK 21 92 30 74 2.3-4.6 3750/3.0=27, 3760/3.0=25...(9) HB3 LYS 91 - HE2 LYS 91 far 14 92 15 - 2.5-4.7 HB3 GLU 51 - HE3 LYS 31 far 0 89 0 - 5.3-7.8 HB3 GLU 51 - HE2 LYS 31 far 0 89 0 - 5.6-7.9 HB3 LEU 73 - HE2 LYS 91 far 0 57 0 - 6.8-34.7 HB2 LEU 30 - HE3 LYS 31 far 0 98 0 - 7.3-9.3 HG2 LYS 78 - HE3 LYS 91 far 0 99 0 - 7.3-36.4 HB2 LEU 30 - HE2 LYS 31 far 0 98 0 - 7.4-9.4 HG2 LYS 78 - HE2 LYS 91 far 0 99 0 - 7.7-36.4 HB3 LEU 73 - HE3 LYS 91 far 0 57 0 - 8.1-34.8 HB2 LYS 17 - HE3 LYS 91 far 0 78 0 - 8.4-36.6 HB2 LYS 17 - HE2 LYS 91 far 0 78 0 - 8.9-37.6 HB3 LYS 17 - HE3 LYS 91 far 0 80 0 - 9.2-36.6 HB3 GLU 51 - HE3 LYS 91 far 0 86 0 - 9.6-39.4 HB3 GLU 51 - HE2 LYS 91 far 0 86 0 - 9.7-39.1 HB3 LYS 17 - HE2 LYS 91 far 0 80 0 - 10.0-37.7 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (1.41, 2.97, 41.78 ppm; 3.74 A increased from 3.52 A): 2 out of 9 assignments used, quality = 1.00: * HG2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.1-4.1 3.6=100 HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 HD3 LYS 56 - HE3 LYS 91 far 0 89 0 - 5.7-42.3 HD3 LYS 56 - HE2 LYS 91 far 0 89 0 - 6.3-42.1 HB3 LEU 34 - HE3 LYS 31 far 0 93 0 - 8.5-11.5 HD3 LYS 56 - HE3 LYS 31 far 0 92 0 - 9.0-12.3 HB3 LEU 34 - HE2 LYS 31 far 0 93 0 - 9.2-11.4 HD3 LYS 56 - HE2 LYS 31 far 0 92 0 - 9.3-12.4 QB ALA 69 - HE2 LYS 91 far 0 73 0 - 9.7-31.5 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (1.30, 2.97, 41.78 ppm; 4.13 A increased from 3.67 A): 2 out of 14 assignments used, quality = 1.00: * HG3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.2-4.2 3.6=100 HG3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.2 3.6=100 QB ALA 60 - HE3 LYS 91 far 0 95 0 - 5.3-37.5 HG3 LYS 56 - HE2 LYS 91 far 0 80 0 - 6.0-42.9 HG3 LYS 56 - HE3 LYS 91 far 0 80 0 - 6.1-43.1 QB ALA 60 - HE2 LYS 91 far 0 95 0 - 6.5-37.5 HG3 LYS 17 - HE3 LYS 91 far 0 57 0 - 7.0-38.6 HG3 LYS 56 - HE3 LYS 31 far 0 83 0 - 7.5-10.4 HG3 LYS 17 - HE2 LYS 91 far 0 57 0 - 7.5-39.6 HG3 LYS 56 - HE2 LYS 31 far 0 83 0 - 7.9-10.9 HB VAL 50 - HE3 LYS 31 far 0 71 0 - 8.7-9.8 HB VAL 50 - HE2 LYS 31 far 0 71 0 - 8.8-9.8 HB VAL 50 - HE2 LYS 91 far 0 68 0 - 9.2-37.0 HG3 ARG 45 - HE3 LYS 91 far 0 84 0 - 9.9-49.0 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 3.11 A increased from 2.77 A): 6 out of 20 assignments used, quality = 1.00: * HD2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 31 + HE2 LYS 31 OK 23 60 45 86 2.2-5.0 5.3=20, ~1934=13...(22) HB3 LYS 31 + HE3 LYS 31 OK 21 60 40 86 2.1-5.2 5.3=20, ~1934=13...(22) HB3 LYS 91 - HE3 LYS 91 poor 20 88 30 74 2.3-4.6 3750/3.0=25, 5.0=24...(9) HB3 LYS 91 - HE2 LYS 91 poor 18 88 20 - 2.5-4.7 HB3 GLU 51 - HE3 LYS 31 far 0 96 0 - 5.3-7.8 HB3 LYS 14 - HE3 LYS 91 far 0 68 0 - 5.4-34.9 HB3 GLU 51 - HE2 LYS 31 far 0 96 0 - 5.6-7.9 HB2 LYS 14 - HE3 LYS 91 far 0 68 0 - 5.9-35.0 HB3 LYS 14 - HE2 LYS 91 far 0 68 0 - 6.5-36.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 6.8-34.7 HB2 LYS 14 - HE2 LYS 91 far 0 68 0 - 7.3-36.3 HB2 LEU 30 - HE3 LYS 31 far 0 83 0 - 7.3-9.3 HB2 LEU 30 - HE2 LYS 31 far 0 83 0 - 7.4-9.4 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 8.1-34.8 HB3 GLU 51 - HE3 LYS 91 far 0 93 0 - 9.6-39.4 HB3 GLU 51 - HE2 LYS 91 far 0 93 0 - 9.7-39.1 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 3.11 A increased from 2.77 A): 7 out of 22 assignments used, quality = 1.00: * HD3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 31 + HE2 LYS 31 OK 25 65 45 86 2.2-5.0 5.3=20, ~1934=13...(22) HB3 LYS 31 + HE3 LYS 31 OK 22 65 40 86 2.1-5.2 5.3=20, ~1934=13...(22) HB3 LYS 91 + HE3 LYS 91 OK 21 91 30 76 2.3-4.6 3750/3.0=27, 3760/3.0=25...(9) HB3 LYS 91 - HE2 LYS 91 poor 18 91 20 - 2.5-4.7 HB3 GLU 51 - HE3 LYS 31 far 0 97 0 - 5.3-7.8 HB3 LYS 14 - HE3 LYS 91 far 0 63 0 - 5.4-34.9 HB3 GLU 51 - HE2 LYS 31 far 0 97 0 - 5.6-7.9 HB2 LYS 14 - HE3 LYS 91 far 0 63 0 - 5.9-35.0 HB3 LYS 14 - HE2 LYS 91 far 0 63 0 - 6.5-36.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 6.8-34.7 HB2 LYS 14 - HE2 LYS 91 far 0 63 0 - 7.3-36.3 HB2 LEU 30 - HE3 LYS 31 far 0 87 0 - 7.3-9.3 HG2 LYS 78 - HE3 LYS 91 far 0 60 0 - 7.3-36.4 HB2 LEU 30 - HE2 LYS 31 far 0 87 0 - 7.4-9.4 HG2 LYS 78 - HE2 LYS 91 far 0 60 0 - 7.7-36.4 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 8.1-34.8 HB3 GLU 51 - HE3 LYS 91 far 0 95 0 - 9.6-39.4 HB3 GLU 51 - HE2 LYS 91 far 0 95 0 - 9.7-39.1 Violated in 0 structures by 0.00 A. Peak 2006 from cnoeabs.peaks (2.97, 2.97, 41.78 ppm; diagonal): 4 out of 4 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 HE3 LYS 91 + HE3 LYS 91 OK 99 99 - 100 HE2 LYS 91 + HE2 LYS 91 OK 99 99 - 100 Reference assignment not found: HE2 LYS 31 - HE3 LYS 31 Peak 2007 from cnoeabs.peaks (2.97, 2.97, 41.78 ppm; diagonal): 4 out of 4 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 HE3 LYS 91 + HE3 LYS 91 OK 98 98 - 100 HE2 LYS 91 + HE2 LYS 91 OK 98 98 - 100 Peak 2008 from cnoeabs.peaks (8.68, 4.95, 56.76 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HA TYR 32 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2009 from cnoeabs.peaks (4.95, 4.95, 56.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 32 + HA TYR 32 OK 100 100 - 100 Peak 2010 from cnoeabs.peaks (2.51, 4.95, 56.76 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + HA TYR 32 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 48 - HA TYR 32 far 0 90 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 2011 from cnoeabs.peaks (2.86, 4.95, 56.76 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB3 TYR 32 + HA TYR 32 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 ASN 24 - HA TYR 32 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2013 from cnoeabs.peaks (6.82, 4.95, 56.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 32 + HA TYR 32 OK 100 100 100 100 3.0-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2014 from cnoeabs.peaks (8.68, 2.51, 39.34 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB2 TYR 32 OK 100 100 100 100 2.4-2.6 651=100, 654/2.5=86...(9) Violated in 0 structures by 0.00 A. Peak 2015 from cnoeabs.peaks (4.95, 2.51, 39.34 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 32 + HB2 TYR 32 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 34 - HB2 TYR 32 far 0 57 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 2016 from cnoeabs.peaks (2.51, 2.51, 39.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 32 + HB2 TYR 32 OK 100 100 - 100 Peak 2017 from cnoeabs.peaks (2.86, 2.51, 39.34 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * HB3 TYR 32 + HB2 TYR 32 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 24 - HB2 TYR 32 far 0 100 0 - 7.7-8.6 HE2 LYS 65 - HB2 TYR 32 far 0 71 0 - 8.0-12.7 HE3 LYS 65 - HB2 TYR 32 far 0 60 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 2018 from cnoeabs.peaks (6.67, 2.51, 39.34 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + HB2 TYR 32 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2019 from cnoeabs.peaks (6.82, 2.51, 39.34 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 32 + HB2 TYR 32 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (8.68, 2.86, 39.34 ppm; 3.89 A increased from 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB3 TYR 32 OK 100 100 100 100 3.7-3.8 652=98, 654/2.5=84...(7) Violated in 0 structures by 0.00 A. Peak 2021 from cnoeabs.peaks (4.95, 2.86, 39.34 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 32 + HB3 TYR 32 OK 100 100 100 100 2.5-2.5 3.0=100 HA LEU 34 - HB3 TYR 32 far 0 57 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 2022 from cnoeabs.peaks (2.51, 2.86, 39.34 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + HB3 TYR 32 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 48 - HB3 TYR 32 far 0 90 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 2023 from cnoeabs.peaks (2.86, 2.86, 39.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 32 + HB3 TYR 32 OK 100 100 - 100 Peak 2024 from cnoeabs.peaks (6.67, 2.86, 39.34 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + HB3 TYR 32 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2025 from cnoeabs.peaks (6.82, 2.86, 39.34 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 32 + HB3 TYR 32 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2026 from cnoeabs.peaks (8.68, 6.67, 117.44 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + QE TYR 32 OK 100 100 100 100 4.6-5.0 653=100, 654/2.2=100...(7) Violated in 0 structures by 0.00 A. Peak 2027 from cnoeabs.peaks (4.95, 6.67, 117.44 ppm; 6.14 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 32 + QE TYR 32 OK 100 100 100 100 4.6-4.7 5.7=100 HA LEU 34 - QE TYR 32 far 0 56 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 2028 from cnoeabs.peaks (2.51, 6.67, 117.44 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + QE TYR 32 OK 100 100 100 100 4.4-4.4 4.4=100 HG2 MET 48 - QE TYR 32 far 0 89 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 2029 from cnoeabs.peaks (2.86, 6.67, 117.44 ppm; 5.10 A): 2 out of 7 assignments used, quality = 1.00: * HB3 TYR 32 + QE TYR 32 OK 100 100 100 100 4.4-4.4 4.4=100 HB3 ASN 24 + QE TYR 32 OK 25 100 100 25 3.5-4.2 4394/4408=22, 5561/5568=2 HB3 ASN 18 - QE TYR 32 far 0 99 0 - 7.2-8.2 HB2 ASN 18 - QE TYR 32 far 0 100 0 - 7.2-9.4 HE2 LYS 65 - QE TYR 32 far 0 70 0 - 8.5-12.4 HE2 LYS 17 - QE TYR 32 far 0 97 0 - 8.9-14.0 HE3 LYS 65 - QE TYR 32 far 0 59 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2030 from cnoeabs.peaks (6.67, 6.67, 117.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + QE TYR 32 OK 100 100 - 100 Peak 2031 from cnoeabs.peaks (6.82, 6.67, 117.44 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 32 + QE TYR 32 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 70 - QE TYR 32 far 0 86 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2032 from cnoeabs.peaks (8.68, 6.82, 132.83 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.98: * H TYR 32 + QD TYR 32 OK 98 98 100 100 2.4-2.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 2034 from cnoeabs.peaks (2.51, 6.82, 132.83 ppm; 4.94 A): 2 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + QD TYR 32 OK 98 98 100 100 2.4-2.5 2.5=100 HG2 MET 48 + QD TYR 32 OK 86 86 100 100 4.7-4.8 3.0/4606=80, 3.3/4605=76...(21) Violated in 0 structures by 0.00 A. Peak 2035 from cnoeabs.peaks (2.86, 6.82, 132.83 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.98: * HB3 TYR 32 + QD TYR 32 OK 98 98 100 100 2.3-2.4 2.5=100 HB3 ASN 24 - QD TYR 32 far 0 98 0 - 5.5-6.3 HE2 LYS 65 - QD TYR 32 far 0 67 0 - 7.6-11.5 HB3 ASN 18 - QD TYR 32 far 0 97 0 - 8.6-9.7 HE3 LYS 65 - QD TYR 32 far 0 56 0 - 8.6-12.2 HB2 ASN 18 - QD TYR 32 far 0 98 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 2036 from cnoeabs.peaks (6.67, 6.82, 132.83 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.98: * QE TYR 32 + QD TYR 32 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2037 from cnoeabs.peaks (6.82, 6.82, 132.83 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD TYR 32 + QD TYR 32 OK 98 98 - 100 Peak 2038 from cnoeabs.peaks (9.44, 4.63, 54.21 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + HA GLU 33 OK 100 100 100 100 2.9-2.9 2.9=100 H GLU 49 - HA GLU 33 far 0 97 0 - 4.8-4.9 Violated in 0 structures by 0.00 A. Peak 2039 from cnoeabs.peaks (4.63, 4.63, 54.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 33 + HA GLU 33 OK 100 100 - 100 HA ASP 82 + HA ASP 82 OK 80 80 - 100 Peak 2040 from cnoeabs.peaks (1.94, 4.63, 54.21 ppm; 3.17 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 33 + HA GLU 33 OK 100 100 100 100 2.3-2.5 3.0=100 QE MET 48 + HA GLU 33 OK 76 96 100 80 3.5-3.7 4891=45, 4920/149=36...(5) HB3 PRO 81 - HA ASP 82 far 0 55 0 - 4.1-5.5 HG3 PRO 81 - HA ASP 82 far 0 64 0 - 5.4-6.1 HG3 GLU 49 - HA GLU 33 far 0 90 0 - 7.6-8.4 HB2 GLU 77 - HA ASP 82 far 0 78 0 - 7.9-10.1 HG3 PRO 84 - HA ASP 82 far 0 90 0 - 8.4-8.7 HB2 GLU 51 - HA GLU 33 far 0 71 0 - 9.4-9.7 HB VAL 47 - HA GLU 33 far 0 96 0 - 9.6-9.7 HB2 LEU 76 - HA ASP 82 far 0 91 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2041 from cnoeabs.peaks (1.81, 4.63, 54.21 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 33 + HA GLU 33 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 MET 48 - HA GLU 33 far 0 81 0 - 5.2-5.4 HB2 LYS 31 - HA GLU 33 far 0 63 0 - 6.9-7.3 HG3 GLU 37 - HA GLU 33 far 0 65 0 - 9.5-12.2 HB2 GLU 37 - HA GLU 33 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2042 from cnoeabs.peaks (2.22, 4.63, 54.21 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 33 + HA GLU 33 OK 100 100 100 100 3.8-4.2 4.2=100 HE2 LYS 68 - HA GLU 33 far 0 99 0 - 6.8-8.4 HG2 GLU 77 - HA ASP 82 far 0 92 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2043 from cnoeabs.peaks (2.06, 4.63, 54.21 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 33 + HA GLU 33 OK 100 100 100 100 3.5-3.6 2063=89, 1.8/2057=60...(12) HB3 GLU 77 - HA ASP 82 far 0 89 0 - 7.5-9.4 Violated in 3 structures by 0.00 A. Peak 2044 from cnoeabs.peaks (9.44, 1.94, 32.61 ppm; 3.98 A increased from 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + HB2 GLU 33 OK 100 100 100 100 3.7-3.8 4.1=94, 658/1.8=94...(10) H GLU 49 - HB2 GLU 33 far 0 97 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 2045 from cnoeabs.peaks (4.63, 1.94, 32.61 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 33 + HB2 GLU 33 OK 100 100 100 100 2.3-2.5 3.0=100 HA LYS 56 - HB2 GLU 33 far 0 60 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2046 from cnoeabs.peaks (1.94, 1.94, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 33 + HB2 GLU 33 OK 100 100 - 100 Peak 2047 from cnoeabs.peaks (1.81, 1.94, 32.61 ppm; 2.46 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 33 + HB2 GLU 33 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 48 - HB2 GLU 33 far 0 81 0 - 6.3-6.7 HB2 LYS 31 - HB2 GLU 33 far 0 63 0 - 6.9-7.6 HB2 GLU 37 - HB2 GLU 33 far 0 100 0 - 9.7-11.8 HG3 GLU 37 - HB2 GLU 33 far 0 65 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2048 from cnoeabs.peaks (2.22, 1.94, 32.61 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 33 + HB2 GLU 33 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 68 - HB2 GLU 33 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (2.06, 1.94, 32.61 ppm; 3.04 A increased from 2.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + HB2 GLU 33 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2050 from cnoeabs.peaks (9.44, 1.81, 32.61 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + HB3 GLU 33 OK 100 100 100 100 2.7-3.0 658=100, 2044/1.8=55...(12) H GLU 49 - HB3 GLU 33 far 0 97 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 2051 from cnoeabs.peaks (4.63, 1.81, 32.61 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 33 + HB3 GLU 33 OK 100 100 100 100 2.4-2.6 3.0=100 HA ASN 63 - HB2 LYS 44 far 10 70 15 - 3.9-5.5 HA ASP 43 - HB2 LYS 44 far 0 42 0 - 4.3-5.7 HA HIS 42 - HB2 LYS 44 far 0 75 0 - 4.8-9.5 HA THR 38 - HB2 LYS 44 far 0 55 0 - 5.5-8.9 HA LYS 56 - HB3 GLU 33 far 0 60 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 2052 from cnoeabs.peaks (1.94, 1.81, 32.61 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 33 + HB3 GLU 33 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 48 - HB3 GLU 33 far 0 96 0 - 5.3-5.5 HG3 GLU 49 - HB3 GLU 33 far 0 90 0 - 6.1-7.5 HB2 GLU 51 - HB3 GLU 33 far 0 71 0 - 7.1-7.8 QE MET 48 - HB2 LYS 44 far 0 67 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2053 from cnoeabs.peaks (1.81, 1.81, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 33 + HB3 GLU 33 OK 100 100 - 100 HB2 LYS 44 + HB2 LYS 44 OK 75 75 - 100 Peak 2054 from cnoeabs.peaks (2.22, 1.81, 32.61 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 33 + HB3 GLU 33 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 68 - HB3 GLU 33 far 0 99 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2055 from cnoeabs.peaks (2.06, 1.81, 32.61 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + HB3 GLU 33 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2056 from cnoeabs.peaks (9.44, 2.22, 35.42 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 33 + HG2 GLU 33 OK 100 100 100 100 3.2-4.0 659=86, 660/1.8=82...(11) H GLU 49 + HG2 GLU 33 OK 77 97 90 88 4.3-4.6 2062/1.8=33, 4932/4.2=30...(7) Violated in 0 structures by 0.00 A. Peak 2057 from cnoeabs.peaks (4.63, 2.22, 35.42 ppm; 4.11 A increased from 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 33 + HG2 GLU 33 OK 100 100 100 100 3.8-4.2 4.2=95, 2043/1.8=87...(12) HA LYS 56 - HG2 GLU 33 far 0 60 0 - 7.2-9.0 HA PHE 57 - HG2 GLU 33 far 0 83 0 - 9.2-10.5 Violated in 2 structures by 0.00 A. Peak 2058 from cnoeabs.peaks (1.94, 2.22, 35.42 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 33 + HG2 GLU 33 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 GLU 49 - HG2 GLU 33 far 0 90 0 - 5.2-6.4 QE MET 48 - HG2 GLU 33 far 0 96 0 - 5.4-6.0 HB2 GLU 51 - HG2 GLU 33 far 0 71 0 - 6.4-8.4 HB VAL 47 - HG2 GLU 33 far 0 96 0 - 7.7-9.0 HB2 GLN 58 - HG2 GLU 33 far 0 87 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2059 from cnoeabs.peaks (1.81, 2.22, 35.42 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 33 + HG2 GLU 33 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 48 - HG2 GLU 33 far 0 81 0 - 5.8-6.3 HB2 LYS 31 - HG2 GLU 33 far 0 63 0 - 7.2-8.6 HG3 GLU 51 - HG2 GLU 33 far 0 99 0 - 8.8-10.8 HG2 GLU 51 - HG2 GLU 33 far 0 99 0 - 9.0-11.1 HB2 GLU 37 - HG2 GLU 33 far 0 100 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2060 from cnoeabs.peaks (2.22, 2.22, 35.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 33 + HG2 GLU 33 OK 100 100 - 100 Peak 2061 from cnoeabs.peaks (2.06, 2.22, 35.42 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + HG2 GLU 33 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2062 from cnoeabs.peaks (9.44, 2.06, 35.42 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 33 + HG3 GLU 33 OK 100 100 100 100 2.1-2.6 660=100, 658/3.0=72...(10) H GLU 49 + HG3 GLU 33 OK 76 97 100 78 2.8-3.1 6181/1.8=33, 4932/4.2=28...(5) Violated in 0 structures by 0.00 A. Peak 2063 from cnoeabs.peaks (4.63, 2.06, 35.42 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 33 + HG3 GLU 33 OK 100 100 100 100 3.5-3.6 2043=100, 2057/1.8=65...(12) HA LYS 56 - HG3 GLU 33 far 0 60 0 - 7.5-7.9 HA PHE 57 - HG3 GLU 33 far 0 83 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2064 from cnoeabs.peaks (1.94, 2.06, 35.42 ppm; 3.10 A increased from 2.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 33 + HG3 GLU 33 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 GLU 49 - HG3 GLU 33 far 0 90 0 - 4.3-5.2 QE MET 48 - HG3 GLU 33 far 0 96 0 - 4.7-5.0 HB2 GLU 51 - HG3 GLU 33 far 0 71 0 - 7.1-7.7 HB VAL 47 - HG3 GLU 33 far 0 96 0 - 7.6-8.2 HB2 GLN 58 - HG3 GLU 33 far 0 87 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2065 from cnoeabs.peaks (1.81, 2.06, 35.42 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 33 + HG3 GLU 33 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 MET 48 - HG3 GLU 33 far 0 81 0 - 4.6-4.9 HB2 LYS 31 - HG3 GLU 33 far 0 63 0 - 6.6-8.0 HG3 GLU 51 - HG3 GLU 33 far 0 99 0 - 9.5-10.1 HG2 GLU 51 - HG3 GLU 33 far 0 99 0 - 9.6-10.2 HB2 GLU 37 - HG3 GLU 33 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2066 from cnoeabs.peaks (2.22, 2.06, 35.42 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 33 + HG3 GLU 33 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 68 - HG3 GLU 33 far 0 99 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 2067 from cnoeabs.peaks (2.06, 2.06, 35.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + HG3 GLU 33 OK 100 100 - 100 Peak 2068 from cnoeabs.peaks (8.79, 4.97, 54.95 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + HA LEU 34 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2069 from cnoeabs.peaks (4.97, 4.97, 54.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 34 + HA LEU 34 OK 100 100 - 100 Peak 2070 from cnoeabs.peaks (2.00, 4.97, 54.95 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 34 + HA LEU 34 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 49 - HA LEU 34 far 0 76 0 - 5.7-6.0 HG2 GLU 49 - HA LEU 34 far 0 81 0 - 7.9-8.2 HE3 LYS 68 - HA LEU 34 far 0 99 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2071 from cnoeabs.peaks (1.42, 4.97, 54.95 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 34 + HA LEU 34 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 64 - HA LEU 34 far 0 85 0 - 7.1-7.7 HG2 LYS 31 - HA LEU 34 far 0 93 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 2072 from cnoeabs.peaks (1.51, 4.97, 54.95 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 34 + HA LEU 34 OK 100 100 100 100 3.1-3.4 4.3=100 HD3 LYS 64 - HA LEU 34 far 0 98 0 - 5.6-7.5 HG2 GLU 37 - HA LEU 34 far 0 95 0 - 5.8-8.7 QB ALA 71 - HA LEU 34 far 0 100 0 - 6.3-6.6 QB ALA 72 - HA LEU 34 far 0 78 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2073 from cnoeabs.peaks (1.06, 4.97, 54.95 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + HA LEU 34 OK 100 100 100 100 3.9-4.0 4.0=100 QG2 THR 38 - HA LEU 34 far 0 85 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (1.22, 4.97, 54.95 ppm; 3.29 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + HA LEU 34 OK 100 100 100 100 2.0-2.4 2104=100, 2106/3.0=56...(17) HG13 ILE 35 + HA LEU 34 OK 81 95 90 95 3.4-5.1 2138/155=40...(12) HD2 LYS 68 - HA LEU 34 far 0 98 0 - 5.8-6.4 HD3 LYS 68 - HA LEU 34 far 0 97 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 2075 from cnoeabs.peaks (8.79, 2.00, 41.62 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + HB2 LEU 34 OK 100 100 100 100 2.4-3.1 663=100, 664/1.8=80...(9) Violated in 0 structures by 0.00 A. Peak 2076 from cnoeabs.peaks (4.97, 2.00, 41.62 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 34 + HB2 LEU 34 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2077 from cnoeabs.peaks (2.00, 2.00, 41.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 34 + HB2 LEU 34 OK 100 100 - 100 Peak 2078 from cnoeabs.peaks (1.42, 2.00, 41.62 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 34 + HB2 LEU 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 64 - HB2 LEU 34 far 0 85 0 - 6.1-8.7 HG2 LYS 31 - HB2 LEU 34 far 0 93 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2079 from cnoeabs.peaks (1.51, 2.00, 41.62 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 34 + HB2 LEU 34 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 64 - HB2 LEU 34 far 0 98 0 - 4.5-7.6 HG2 GLU 37 - HB2 LEU 34 far 0 95 0 - 5.1-8.0 QB ALA 71 - HB2 LEU 34 far 0 100 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 2080 from cnoeabs.peaks (1.06, 2.00, 41.62 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + HB2 LEU 34 OK 100 100 100 100 2.2-2.5 3.1=100 QG2 THR 38 - HB2 LEU 34 far 0 85 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2081 from cnoeabs.peaks (1.22, 2.00, 41.62 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + HB2 LEU 34 OK 100 100 100 100 2.3-3.2 3.1=100 HG13 ILE 35 - HB2 LEU 34 far 0 95 0 - 5.5-7.4 HD2 LYS 68 - HB2 LEU 34 far 0 98 0 - 5.6-7.8 HD3 LYS 68 - HB2 LEU 34 far 0 97 0 - 6.1-9.1 Violated in 0 structures by 0.00 A. Peak 2082 from cnoeabs.peaks (8.79, 1.42, 41.62 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + HB3 LEU 34 OK 100 100 100 100 2.3-3.0 664=100, 663/1.8=88...(12) Violated in 0 structures by 0.00 A. Peak 2083 from cnoeabs.peaks (4.97, 1.42, 41.62 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 34 + HB3 LEU 34 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2084 from cnoeabs.peaks (2.00, 1.42, 41.62 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 34 + HB3 LEU 34 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 68 - HB3 LEU 34 far 0 99 0 - 7.9-9.8 HB3 GLU 49 - HB3 LEU 34 far 0 76 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 2085 from cnoeabs.peaks (1.42, 1.42, 41.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 34 + HB3 LEU 34 OK 100 100 - 100 Peak 2086 from cnoeabs.peaks (1.51, 1.42, 41.62 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 34 + HB3 LEU 34 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 64 - HB3 LEU 34 far 0 98 0 - 4.3-6.1 HG2 GLU 37 - HB3 LEU 34 far 0 95 0 - 5.1-7.7 QB ALA 71 - HB3 LEU 34 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2087 from cnoeabs.peaks (1.06, 1.42, 41.62 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + HB3 LEU 34 OK 100 100 100 100 2.2-2.6 3.1=100 QG2 THR 38 - HB3 LEU 34 far 0 85 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2088 from cnoeabs.peaks (1.22, 1.42, 41.62 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + HB3 LEU 34 OK 100 100 100 100 2.2-3.2 3.1=100 HG13 ILE 35 - HB3 LEU 34 far 0 95 0 - 5.7-7.5 HD2 LYS 68 - HB3 LEU 34 far 0 98 0 - 5.7-6.9 HD3 LYS 68 - HB3 LEU 34 far 0 97 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 2089 from cnoeabs.peaks (8.79, 1.51, 27.40 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + HG LEU 34 OK 100 100 100 100 4.1-4.4 665=100, 663/3.0=92...(9) Violated in 0 structures by 0.00 A. Peak 2090 from cnoeabs.peaks (4.97, 1.51, 27.40 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 34 + HG LEU 34 OK 100 100 100 100 3.1-3.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 2091 from cnoeabs.peaks (2.00, 1.51, 27.40 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 34 + HG LEU 34 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 49 - HG LEU 34 far 0 76 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2092 from cnoeabs.peaks (1.42, 1.51, 27.40 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 34 + HG LEU 34 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 64 - HG LEU 34 far 0 85 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2093 from cnoeabs.peaks (1.51, 1.51, 27.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 34 + HG LEU 34 OK 100 100 - 100 Peak 2094 from cnoeabs.peaks (1.06, 1.51, 27.40 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + HG LEU 34 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 38 - HG LEU 34 far 0 85 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 2095 from cnoeabs.peaks (1.22, 1.51, 27.40 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + HG LEU 34 OK 100 100 100 100 2.1-2.1 2.1=100 HG13 ILE 35 - HG LEU 34 far 0 95 0 - 4.8-6.7 HD2 LYS 68 - HG LEU 34 far 0 98 0 - 8.4-8.9 HD3 LYS 68 - HG LEU 34 far 0 97 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (8.79, 1.06, 26.57 ppm; 4.45 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + QD2 LEU 34 OK 100 100 100 100 4.2-4.3 666=100, 663/3.1=85...(10) Violated in 0 structures by 0.00 A. Peak 2097 from cnoeabs.peaks (4.97, 1.06, 26.57 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 34 + QD2 LEU 34 OK 100 100 100 100 3.9-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2098 from cnoeabs.peaks (2.00, 1.06, 26.57 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 34 + QD2 LEU 34 OK 100 100 100 100 2.2-2.5 3.1=100 HB3 GLU 49 - QD2 LEU 34 far 0 76 0 - 8.4-8.7 HE3 LYS 68 - QD2 LEU 34 far 0 99 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2099 from cnoeabs.peaks (1.42, 1.06, 26.57 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 34 + QD2 LEU 34 OK 100 100 100 100 2.2-2.6 3.1=100 HB3 LYS 64 - QD2 LEU 34 far 0 85 0 - 5.7-6.5 HD2 LYS 44 - QD2 LEU 34 far 0 100 0 - 8.0-8.7 HG2 LYS 65 - QD2 LEU 34 far 0 73 0 - 8.7-11.7 HG2 LYS 31 - QD2 LEU 34 far 0 93 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (1.51, 1.06, 26.57 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 34 + QD2 LEU 34 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 GLU 37 - QD2 LEU 34 far 14 95 15 - 1.9-4.3 HD3 LYS 64 - QD2 LEU 34 far 0 98 0 - 4.3-5.4 HB3 LYS 44 - QD2 LEU 34 far 0 68 0 - 8.0-11.1 QB ALA 71 - QD2 LEU 34 far 0 100 0 - 8.3-8.5 HB2 ARG 45 - QD2 LEU 34 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2101 from cnoeabs.peaks (1.06, 1.06, 26.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 34 + QD2 LEU 34 OK 100 100 - 100 Peak 2102 from cnoeabs.peaks (1.22, 1.06, 26.57 ppm; 2.83 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + QD2 LEU 34 OK 100 100 100 100 2.0-2.1 2.1=100 HG13 ILE 35 - QD2 LEU 34 far 0 95 0 - 6.0-7.5 HD2 LYS 68 - QD2 LEU 34 far 0 98 0 - 6.8-7.2 HD3 LYS 68 - QD2 LEU 34 far 0 97 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 2103 from cnoeabs.peaks (8.79, 1.22, 25.00 ppm; 4.44 A increased from 4.18 A): 2 out of 2 assignments used, quality = 1.00: * H LEU 34 + QD1 LEU 34 OK 100 100 100 100 4.2-4.4 667=92, 3.0/2104=87...(10) H ASN 18 + HG2 LYS 17 OK 68 72 95 98 3.6-5.0 4.9=74, 43/3.9=65...(8) Violated in 0 structures by 0.00 A. Peak 2104 from cnoeabs.peaks (4.97, 1.22, 25.00 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: * HA LEU 34 + QD1 LEU 34 OK 99 100 100 99 2.0-2.4 3.0/2106=47, 4.0=44...(17) Violated in 0 structures by 0.00 A. Peak 2105 from cnoeabs.peaks (2.00, 1.22, 25.00 ppm; 3.56 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 34 + QD1 LEU 34 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 GLU 25 - HG2 LYS 17 far 0 76 0 - 6.2-10.2 HB3 GLU 49 - QD1 LEU 34 far 0 76 0 - 6.5-6.9 HB3 PRO 19 - HG2 LYS 17 far 0 69 0 - 6.8-10.1 HB2 PRO 19 - HG2 LYS 17 far 0 64 0 - 7.4-11.0 HE3 LYS 68 - QD1 LEU 34 far 0 99 0 - 7.6-8.2 HB2 LEU 23 - HG2 LYS 17 far 0 54 0 - 7.9-12.0 HG2 GLU 49 - QD1 LEU 34 far 0 81 0 - 8.4-8.7 HG2 PRO 84 - HG2 LYS 17 far 0 76 0 - 9.6-24.5 Violated in 0 structures by 0.00 A. Peak 2106 from cnoeabs.peaks (1.42, 1.22, 25.00 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.99: * HB3 LEU 34 + QD1 LEU 34 OK 99 100 100 99 2.2-3.2 3.1=96, 3.0/2104=50...(6) HB3 LYS 64 - QD1 LEU 34 far 0 85 0 - 5.0-5.5 HD2 LYS 44 - QD1 LEU 34 far 0 100 0 - 7.6-8.0 HG2 LYS 65 - QD1 LEU 34 far 0 73 0 - 7.9-10.3 HG2 LYS 31 - QD1 LEU 34 far 0 93 0 - 9.1-10.3 Violated in 1 structures by 0.00 A. Peak 2107 from cnoeabs.peaks (1.51, 1.22, 25.00 ppm; 2.74 A): 3 out of 12 assignments used, quality = 1.00: * HG LEU 34 + QD1 LEU 34 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 17 + HG2 LYS 17 OK 73 74 100 98 2.3-3.0 3.0=80, 1394/1.8=21...(43) HD2 LYS 17 + HG2 LYS 17 OK 73 74 100 98 2.2-3.0 3.0=80, 1384/1.8=21...(41) HG2 GLU 37 - QD1 LEU 34 far 9 95 10 - 2.4-4.7 HD3 LYS 64 - QD1 LEU 34 far 0 98 0 - 4.0-5.0 QB ALA 71 - QD1 LEU 34 far 0 100 0 - 6.4-6.5 HB3 LYS 44 - QD1 LEU 34 far 0 68 0 - 7.3-10.0 HB2 ARG 45 - QD1 LEU 34 far 0 99 0 - 7.3-8.6 QB ALA 72 - HG2 LYS 17 far 0 52 0 - 7.4-10.7 HB3 LEU 87 - HG2 LYS 17 far 0 61 0 - 8.8-30.3 HB3 LYS 26 - HG2 LYS 17 far 0 75 0 - 9.3-13.6 QB ALA 72 - QD1 LEU 34 far 0 78 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2108 from cnoeabs.peaks (1.06, 1.22, 25.00 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 34 + QD1 LEU 34 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 THR 38 - QD1 LEU 34 far 0 85 0 - 5.5-6.4 QG2 VAL 66 - QD1 LEU 34 far 0 85 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 2109 from cnoeabs.peaks (1.22, 1.22, 25.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 34 + QD1 LEU 34 OK 100 100 - 100 HG2 LYS 17 + HG2 LYS 17 OK 52 52 - 100 Peak 2110 from cnoeabs.peaks (8.98, 4.36, 60.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HA ILE 35 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2111 from cnoeabs.peaks (4.36, 4.36, 60.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + HA ILE 35 OK 100 100 - 100 Peak 2112 from cnoeabs.peaks (1.87, 4.36, 60.31 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 35 + HA ILE 35 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 GLU 49 - HA ILE 35 far 0 63 0 - 5.8-5.9 HB3 GLU 37 - HA ILE 35 far 0 96 0 - 6.6-7.5 HB3 GLN 58 - HA ILE 35 far 0 87 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 2113 from cnoeabs.peaks (0.82, 4.36, 60.31 ppm; 2.85 A): 1 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + HA ILE 35 OK 100 100 100 100 1.9-2.2 2125=85, 2148/2146=49...(21) QG1 VAL 47 - HA ILE 35 far 0 100 0 - 4.7-5.0 QG2 VAL 47 - HA ILE 35 far 0 89 0 - 6.0-6.1 HG3 LYS 68 - HA ILE 35 far 0 81 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.14, 4.36, 60.31 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 35 + HA ILE 35 OK 100 100 100 100 3.6-4.1 2.1/2146=94, 4.2=94...(20) Violated in 0 structures by 0.00 A. Peak 2115 from cnoeabs.peaks (1.23, 4.36, 60.31 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 35 + HA ILE 35 OK 100 100 100 100 3.5-4.0 2.1/2146=87, 4.2=74...(19) QD1 LEU 34 - HA ILE 35 far 14 95 15 - 4.1-4.6 Violated in 2 structures by 0.02 A. Peak 2116 from cnoeabs.peaks (0.65, 4.36, 60.31 ppm; 2.97 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + HA ILE 35 OK 100 100 100 100 2.3-2.6 2146=100, 2148/2113=56...(18) Violated in 0 structures by 0.00 A. Peak 2117 from cnoeabs.peaks (8.98, 1.87, 37.61 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HB ILE 35 OK 100 100 100 100 3.0-3.2 670=100, 161/163=65...(16) Violated in 0 structures by 0.00 A. Peak 2118 from cnoeabs.peaks (4.36, 1.87, 37.61 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + HB ILE 35 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2119 from cnoeabs.peaks (1.87, 1.87, 37.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 35 + HB ILE 35 OK 100 100 - 100 Peak 2120 from cnoeabs.peaks (0.82, 1.87, 37.61 ppm; 2.80 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + HB ILE 35 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 47 + HB ILE 35 OK 92 100 100 92 2.3-2.7 6168=39, 4837/3.2=27...(14) QG2 VAL 47 - HB ILE 35 far 0 89 0 - 3.9-4.1 HG3 LYS 68 - HB ILE 35 far 0 81 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2121 from cnoeabs.peaks (1.14, 1.87, 37.61 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 35 + HB ILE 35 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2122 from cnoeabs.peaks (1.23, 1.87, 37.61 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 35 + HB ILE 35 OK 100 100 100 100 2.5-2.5 3.0=100 QD1 LEU 34 - HB ILE 35 far 0 95 0 - 4.4-4.8 Violated in 0 structures by 0.00 A. Peak 2123 from cnoeabs.peaks (0.65, 1.87, 37.61 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + HB ILE 35 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2124 from cnoeabs.peaks (8.98, 0.82, 17.07 ppm; 3.96 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + QG2 ILE 35 OK 100 100 100 100 3.7-3.8 4.0=96, 670/2.1=84...(16) Violated in 0 structures by 0.00 A. Peak 2125 from cnoeabs.peaks (4.36, 0.82, 17.07 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + QG2 ILE 35 OK 100 100 100 100 1.9-2.2 2113=100, 2146/2148=55...(21) Violated in 0 structures by 0.00 A. Peak 2126 from cnoeabs.peaks (1.87, 0.82, 17.07 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 35 + QG2 ILE 35 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 49 - QG2 ILE 35 far 0 63 0 - 4.0-4.3 HB3 GLN 58 - QG2 ILE 35 far 0 87 0 - 4.8-5.0 HB3 GLU 37 - QG2 ILE 35 far 0 96 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 2127 from cnoeabs.peaks (0.82, 0.82, 17.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 35 + QG2 ILE 35 OK 100 100 - 100 Peak 2128 from cnoeabs.peaks (1.14, 0.82, 17.07 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 35 + QG2 ILE 35 OK 100 100 100 100 2.3-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2129 from cnoeabs.peaks (1.23, 0.82, 17.07 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 35 + QG2 ILE 35 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 34 - QG2 ILE 35 far 0 95 0 - 4.9-5.3 HD2 LYS 68 - QG2 ILE 35 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2130 from cnoeabs.peaks (0.65, 0.82, 17.07 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + QG2 ILE 35 OK 100 100 100 100 2.0-2.2 2148=100, 2146/2113=43...(29) Violated in 0 structures by 0.00 A. Peak 2131 from cnoeabs.peaks (8.98, 1.14, 26.82 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HG12 ILE 35 OK 100 100 100 100 1.9-3.5 672=100, 2138/1.8=78...(17) Violated in 0 structures by 0.00 A. Peak 2132 from cnoeabs.peaks (4.36, 1.14, 26.82 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + HG12 ILE 35 OK 100 100 100 100 3.6-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 2133 from cnoeabs.peaks (1.87, 1.14, 26.82 ppm; 3.46 A): 3 out of 4 assignments used, quality = 1.00: * HB ILE 35 + HG12 ILE 35 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 GLN 58 + HG12 ILE 35 OK 75 87 90 96 3.8-4.8 2.9/5278=26, ~4743=26...(15) HB2 GLU 49 + HG12 ILE 35 OK 53 63 85 100 3.8-4.4 1.8/4968=40, ~4745=36...(21) HB3 GLU 37 - HG12 ILE 35 far 0 96 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2134 from cnoeabs.peaks (0.82, 1.14, 26.82 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + HG12 ILE 35 OK 100 100 100 100 2.3-3.2 3.2=100 QG1 VAL 47 + HG12 ILE 35 OK 98 100 100 98 2.2-2.6 4837/2.1=49, 2.1/6036=46...(16) QG2 VAL 47 - HG12 ILE 35 far 0 89 0 - 4.8-5.0 HG3 LYS 68 - HG12 ILE 35 far 0 81 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 2135 from cnoeabs.peaks (1.14, 1.14, 26.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 35 + HG12 ILE 35 OK 100 100 - 100 Peak 2136 from cnoeabs.peaks (1.23, 1.14, 26.82 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 35 + HG12 ILE 35 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 34 - HG12 ILE 35 far 0 95 0 - 4.0-5.4 HD2 LYS 68 - HG12 ILE 35 far 0 100 0 - 8.6-10.0 HD3 LYS 68 - HG12 ILE 35 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2137 from cnoeabs.peaks (0.65, 1.14, 26.82 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + HG12 ILE 35 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2138 from cnoeabs.peaks (8.98, 1.23, 26.82 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HG13 ILE 35 OK 100 100 100 100 1.7-3.5 672/1.8=79, 670/3.0=69...(19) Violated in 0 structures by 0.00 A. Peak 2139 from cnoeabs.peaks (4.36, 1.23, 26.82 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + HG13 ILE 35 OK 100 100 100 100 3.5-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 2140 from cnoeabs.peaks (1.87, 1.23, 26.82 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 35 + HG13 ILE 35 OK 100 100 100 100 2.5-2.5 3.0=100 HB3 GLN 58 - HG13 ILE 35 far 9 87 10 - 3.9-5.2 HB2 GLU 49 - HG13 ILE 35 far 6 63 10 - 3.7-4.5 HB3 GLU 37 - HG13 ILE 35 far 0 96 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 2141 from cnoeabs.peaks (0.82, 1.23, 26.82 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + HG13 ILE 35 OK 100 100 100 100 2.3-3.2 3.2=100 QG1 VAL 47 + HG13 ILE 35 OK 99 100 100 99 2.4-2.7 4837/2.1=52, 4841/1.8=51...(18) QG2 VAL 47 - HG13 ILE 35 far 0 89 0 - 4.6-5.3 HG3 LYS 68 - HG13 ILE 35 far 0 81 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 2142 from cnoeabs.peaks (1.14, 1.23, 26.82 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 35 + HG13 ILE 35 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 66 - HG13 ILE 35 far 0 68 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2143 from cnoeabs.peaks (1.23, 1.23, 26.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 35 + HG13 ILE 35 OK 100 100 - 100 Peak 2144 from cnoeabs.peaks (0.65, 1.23, 26.82 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + HG13 ILE 35 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2145 from cnoeabs.peaks (8.98, 0.65, 10.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + QD1 ILE 35 OK 100 100 100 100 2.5-2.6 674=100, 3.0/2146=77...(17) Violated in 0 structures by 0.00 A. Peak 2146 from cnoeabs.peaks (4.36, 0.65, 10.73 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 35 + QD1 ILE 35 OK 100 100 100 100 2.3-2.6 2116=99, 2113/2148=55...(18) Violated in 0 structures by 0.00 A. Peak 2147 from cnoeabs.peaks (1.87, 0.65, 10.73 ppm; 3.00 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 35 + QD1 ILE 35 OK 100 100 100 100 3.2-3.2 3.2=80, 2.1/2148=71...(19) HB2 GLU 49 + QD1 ILE 35 OK 62 63 100 99 2.0-2.2 1.8/4970=37, 3.0/4978=30...(23) HB3 GLN 58 - QD1 ILE 35 far 0 87 0 - 4.7-5.1 HB3 GLU 37 - QD1 ILE 35 far 0 96 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2148 from cnoeabs.peaks (0.82, 0.65, 10.73 ppm; 2.58 A): 1 out of 4 assignments used, quality = 0.99: * QG2 ILE 35 + QD1 ILE 35 OK 99 100 100 99 2.0-2.2 2130=79, 2113/2146=37...(29) QG1 VAL 47 - QD1 ILE 35 far 0 100 0 - 3.5-3.9 QG2 VAL 47 - QD1 ILE 35 far 0 89 0 - 5.4-5.7 HG3 LYS 68 - QD1 ILE 35 far 0 81 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 2149 from cnoeabs.peaks (1.14, 0.65, 10.73 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 35 + QD1 ILE 35 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 66 - QD1 ILE 35 far 0 68 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2150 from cnoeabs.peaks (1.23, 0.65, 10.73 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HG13 ILE 35 + QD1 ILE 35 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 34 - QD1 ILE 35 far 0 95 0 - 3.9-4.3 HD2 LYS 68 - QD1 ILE 35 far 0 100 0 - 6.8-7.4 HD3 LYS 68 - QD1 ILE 35 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2151 from cnoeabs.peaks (0.65, 0.65, 10.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 35 + QD1 ILE 35 OK 100 100 - 100 Peak 2152 from cnoeabs.peaks (7.56, 4.56, 57.61 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HA SER 36 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2153 from cnoeabs.peaks (4.56, 4.56, 57.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 36 + HA SER 36 OK 100 100 - 100 Peak 2154 from cnoeabs.peaks (3.75, 4.56, 57.61 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 36 + HA SER 36 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2155 from cnoeabs.peaks (3.57, 4.56, 57.61 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 36 + HA SER 36 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2156 from cnoeabs.peaks (7.56, 3.75, 64.54 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HB2 SER 36 OK 100 100 100 100 2.8-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2157 from cnoeabs.peaks (4.56, 3.75, 64.54 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 36 + HB2 SER 36 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2158 from cnoeabs.peaks (3.75, 3.75, 64.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 36 + HB2 SER 36 OK 100 100 - 100 Peak 2159 from cnoeabs.peaks (3.57, 3.75, 64.54 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 36 + HB2 SER 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2160 from cnoeabs.peaks (7.56, 3.57, 64.54 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HB3 SER 36 OK 100 100 100 100 3.3-3.5 678=100, 677/1.8=77...(12) Violated in 0 structures by 0.00 A. Peak 2161 from cnoeabs.peaks (4.56, 3.57, 64.54 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 36 + HB3 SER 36 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2162 from cnoeabs.peaks (3.75, 3.57, 64.54 ppm; 2.57 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 36 + HB3 SER 36 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2163 from cnoeabs.peaks (3.57, 3.57, 64.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 36 + HB3 SER 36 OK 100 100 - 100 Peak 2165 from cnoeabs.peaks (4.82, 4.82, 54.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + HA GLU 37 OK 100 100 - 100 Peak 2166 from cnoeabs.peaks (1.81, 4.82, 54.87 ppm; 3.99 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 37 + HA GLU 37 OK 63 63 100 100 3.4-4.2 3.8=100 HB2 LYS 44 - HA GLU 37 far 0 100 0 - 5.6-8.4 HB2 MET 48 - HA GLU 37 far 0 78 0 - 9.2-9.6 HB VAL 66 - HA GLU 37 far 0 65 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 2167 from cnoeabs.peaks (1.86, 4.82, 54.87 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HB ILE 35 - HA GLU 37 far 0 96 0 - 7.5-7.7 HB VAL 66 - HA GLU 37 far 0 85 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (1.50, 4.82, 54.87 ppm; 3.87 A increased from 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 37 + HA GLU 37 OK 100 100 100 100 2.7-3.8 3.8=100 HB2 ARG 45 - HA GLU 37 far 0 99 0 - 4.8-6.8 HG LEU 34 - HA GLU 37 far 0 95 0 - 5.3-5.9 HD3 LYS 64 - HA GLU 37 far 0 78 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (1.79, 4.82, 54.87 ppm; 4.12 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 3.4-4.2 3.8=100 HB2 GLU 37 + HA GLU 37 OK 63 63 100 100 2.2-3.0 3.0=100 HB2 LYS 44 - HA GLU 37 far 0 65 0 - 5.6-8.4 HB2 MET 48 - HA GLU 37 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2170 from cnoeabs.peaks (8.32, 1.81, 31.82 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: * H GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.9-4.1 4.1=100 H LYS 64 - HB2 LYS 65 far 2 32 5 - 4.7-5.3 H LYS 64 - HB2 GLU 37 far 0 65 0 - 5.3-8.3 H TYR 70 - HB VAL 66 far 0 47 0 - 5.4-5.6 H LYS 64 - HB VAL 66 far 0 32 0 - 5.7-5.9 H ALA 60 - HB VAL 66 far 0 56 0 - 7.1-7.5 H TYR 70 - HB2 LYS 65 far 0 47 0 - 7.4-8.5 H ALA 72 - HB VAL 66 far 0 27 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2171 from cnoeabs.peaks (4.82, 1.81, 31.82 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 37 - HB VAL 66 far 0 59 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 2172 from cnoeabs.peaks (1.81, 1.81, 31.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 37 + HB2 GLU 37 OK 100 100 - 100 HB VAL 66 + HB VAL 66 OK 32 32 - 100 HB2 LYS 65 + HB2 LYS 65 OK 31 31 - 100 Peak 2173 from cnoeabs.peaks (1.86, 1.81, 31.82 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 37 + HB2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 66 - HB2 LYS 65 far 0 44 0 - 4.6-5.7 HB ILE 35 - HB2 GLU 37 far 0 96 0 - 7.5-9.0 HG3 PRO 19 - HB VAL 66 far 0 58 0 - 9.1-9.6 HB VAL 66 - HB2 GLU 37 far 0 85 0 - 9.4-12.2 HB3 GLU 37 - HB VAL 66 far 0 59 0 - 9.7-11.1 HG3 PRO 19 - HB2 LYS 65 far 0 58 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (1.50, 1.81, 31.82 ppm; 3.22 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 34 + HB2 GLU 37 OK 25 95 30 89 3.5-5.6 ~4680=35, ~4678=34...(13) HD3 LYS 64 - HB2 LYS 65 far 0 40 0 - 6.5-8.5 HD3 LYS 64 - HB2 GLU 37 far 0 78 0 - 6.6-8.3 HB2 ARG 45 - HB2 GLU 37 far 0 99 0 - 6.8-9.6 QB ALA 71 - HB VAL 66 far 0 45 0 - 7.7-7.9 HD3 LYS 64 - HB VAL 66 far 0 39 0 - 8.6-10.1 QB ALA 71 - HB2 LYS 65 far 0 46 0 - 9.0-9.5 QB ALA 72 - HB VAL 66 far 0 55 0 - 9.1-9.4 QB ALA 72 - HB2 LYS 65 far 0 56 0 - 9.2-9.8 HB2 ARG 45 - HB VAL 66 far 0 57 0 - 9.4-10.0 QB ALA 71 - HB2 GLU 37 far 0 87 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2175 from cnoeabs.peaks (1.79, 1.81, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 0.85: HB2 GLU 37 + HB2 GLU 37 OK 63 63 - 100 HB2 LYS 65 + HB2 LYS 65 OK 60 60 - 100 Reference assignment not found: HG3 GLU 37 - HB2 GLU 37 Peak 2176 from cnoeabs.peaks (8.32, 1.86, 31.82 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.97: * H GLU 37 + HB3 GLU 37 OK 97 100 100 97 3.0-3.7 682=87, 172/175=36...(6) H TYR 70 - HB VAL 66 far 0 63 0 - 5.4-5.6 H LYS 64 - HB VAL 66 far 0 44 0 - 5.7-5.9 H LYS 64 - HB3 GLU 37 far 0 65 0 - 6.0-7.3 H ALA 60 - HB VAL 66 far 0 75 0 - 7.1-7.5 H ALA 72 - HB VAL 66 far 0 38 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2177 from cnoeabs.peaks (4.82, 1.86, 31.82 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-2.8 3.0=100 HA GLU 37 - HB VAL 66 far 0 78 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 2178 from cnoeabs.peaks (1.81, 1.86, 31.82 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 37 + HB3 GLU 37 OK 31 63 80 61 2.3-3.0 3.0=51, 4.9/2176=11...(5) HB2 LYS 65 - HB VAL 66 far 0 42 0 - 4.6-5.7 HB2 LYS 44 - HB VAL 66 far 0 78 0 - 7.1-8.8 HB2 LYS 44 - HB3 GLU 37 far 0 100 0 - 7.7-10.2 HB2 MET 48 - HB3 GLU 37 far 0 78 0 - 8.0-8.7 HB2 MET 48 - HB VAL 66 far 0 54 0 - 9.0-9.2 HB2 GLU 37 - HB VAL 66 far 0 78 0 - 9.4-12.2 HB VAL 66 - HB3 GLU 37 far 0 65 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2179 from cnoeabs.peaks (1.86, 1.86, 31.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HB3 GLU 37 OK 100 100 - 100 HB VAL 66 + HB VAL 66 OK 60 60 - 100 Peak 2180 from cnoeabs.peaks (1.50, 1.86, 31.82 ppm; 3.44 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 37 + HB3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 34 + HB3 GLU 37 OK 81 95 90 96 3.3-4.2 2.1/4678=60, 2.1/4680=59...(12) HD3 LYS 64 - HB3 GLU 37 far 0 78 0 - 6.2-7.5 HB2 ARG 45 - HB3 GLU 37 far 0 99 0 - 7.1-9.0 QB ALA 71 - HB VAL 66 far 0 61 0 - 7.7-7.9 HD3 LYS 64 - HB VAL 66 far 0 54 0 - 8.6-10.1 QB ALA 72 - HB VAL 66 far 0 74 0 - 9.1-9.4 HB2 ARG 45 - HB VAL 66 far 0 75 0 - 9.4-10.0 QB ALA 71 - HB3 GLU 37 far 0 87 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2181 from cnoeabs.peaks (1.79, 1.86, 31.82 ppm; 2.52 A): 2 out of 9 assignments used, quality = 0.89: * HG3 GLU 37 + HB3 GLU 37 OK 71 100 100 71 2.3-3.0 3.0=59, 4.9/2176=12...(5) HB2 GLU 37 + HB3 GLU 37 OK 63 63 100 100 1.8-1.8 1.8=100 QE MET 11 - HB VAL 66 far 0 60 0 - 3.9-5.5 HB2 LYS 65 - HB VAL 66 far 0 78 0 - 4.6-5.7 HB2 LYS 44 - HB VAL 66 far 0 44 0 - 7.1-8.8 HB2 LYS 44 - HB3 GLU 37 far 0 65 0 - 7.7-10.2 HB2 MET 48 - HB3 GLU 37 far 0 99 0 - 8.0-8.7 HB2 MET 48 - HB VAL 66 far 0 76 0 - 9.0-9.2 HB2 GLU 37 - HB VAL 66 far 0 42 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2183 from cnoeabs.peaks (4.82, 1.50, 35.45 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.7-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 2184 from cnoeabs.peaks (1.81, 1.50, 35.45 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 37 + HG2 GLU 37 OK 63 63 100 100 1.8-1.8 1.8=100 HB2 LYS 44 - HG2 GLU 37 far 0 100 0 - 7.3-11.1 HB2 MET 48 - HG2 GLU 37 far 0 78 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2185 from cnoeabs.peaks (1.86, 1.50, 35.45 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB ILE 35 - HG2 GLU 37 far 0 96 0 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 2186 from cnoeabs.peaks (1.50, 1.50, 35.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 37 + HG2 GLU 37 OK 100 100 - 100 Peak 2187 from cnoeabs.peaks (1.79, 1.50, 35.45 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 37 + HG2 GLU 37 OK 63 63 100 100 2.3-3.0 3.0=100 HB2 LYS 44 - HG2 GLU 37 far 0 65 0 - 7.3-11.1 HB2 MET 48 - HG2 GLU 37 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (8.32, 1.79, 35.45 ppm; 6.19 A): 2 out of 6 assignments used, quality = 1.00: * H GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.8-5.2 4.9=100 H ALA 72 + HB2 MET 48 OK 21 55 45 84 6.6-7.0 4597/4606=46...(3) H LYS 64 - HG3 GLU 37 far 7 65 10 - 5.9-9.3 H TYR 70 - HB2 MET 48 far 0 86 0 - 7.1-7.4 H LYS 64 - HB2 MET 48 far 0 63 0 - 8.3-8.7 H ALA 60 - HB2 MET 48 far 0 97 0 - 8.4-8.4 Violated in 0 structures by 0.00 A. Peak 2189 from cnoeabs.peaks (4.82, 1.79, 35.45 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 37 + HG3 GLU 37 OK 100 100 100 100 3.4-4.2 3.8=100 HA GLU 37 - HB2 MET 48 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2190 from cnoeabs.peaks (1.81, 1.79, 35.45 ppm; diagonal): 2 out of 2 assignments used, quality = 0.91: HB2 MET 48 + HB2 MET 48 OK 76 76 - 100 HG3 GLU 37 + HG3 GLU 37 OK 63 63 - 100 Reference assignment not found: HB2 GLU 37 - HG3 GLU 37 Peak 2191 from cnoeabs.peaks (1.86, 1.79, 35.45 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 37 + HG3 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 49 - HB2 MET 48 far 0 88 0 - 5.1-5.3 HB ILE 35 - HB2 MET 48 far 0 94 0 - 6.8-7.1 HB3 GLU 37 - HB2 MET 48 far 0 99 0 - 8.0-8.7 HB ILE 35 - HG3 GLU 37 far 0 96 0 - 8.2-10.0 HB VAL 66 - HB2 MET 48 far 0 83 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2192 from cnoeabs.peaks (1.50, 1.79, 35.45 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: * HG2 GLU 37 + HG3 GLU 37 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 71 + HB2 MET 48 OK 80 85 100 95 3.5-3.8 5659/1.8=51...(13) HG LEU 34 - HG3 GLU 37 far 0 95 0 - 3.8-6.3 HD3 LYS 64 - HB2 MET 48 far 0 76 0 - 5.4-8.1 HD3 LYS 64 - HG3 GLU 37 far 0 78 0 - 6.5-9.5 QB ALA 72 - HB2 MET 48 far 0 96 0 - 6.7-7.0 HG LEU 34 - HB2 MET 48 far 0 93 0 - 6.7-7.3 HB2 ARG 45 - HG3 GLU 37 far 0 99 0 - 7.7-9.7 HG2 GLU 37 - HB2 MET 48 far 0 99 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 2193 from cnoeabs.peaks (1.79, 1.79, 35.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 37 + HG3 GLU 37 OK 100 100 - 100 HB2 MET 48 + HB2 MET 48 OK 98 98 - 100 Peak 2194 from cnoeabs.peaks (8.48, 4.61, 59.87 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + HA THR 38 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2195 from cnoeabs.peaks (4.61, 4.61, 59.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 38 + HA THR 38 OK 100 100 - 100 Peak 2196 from cnoeabs.peaks (4.19, 4.61, 59.87 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 38 + HA THR 38 OK 100 100 100 100 2.3-2.6 3.0=100 HA3 GLY 40 - HA THR 38 far 0 85 0 - 5.7-7.5 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (1.08, 4.61, 59.87 ppm; 3.29 A increased from 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 38 + HA THR 38 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 34 - HA THR 38 far 0 85 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 2198 from cnoeabs.peaks (8.48, 4.19, 71.53 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + HB THR 38 OK 100 100 100 100 3.1-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2199 from cnoeabs.peaks (4.61, 4.19, 71.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 38 + HB THR 38 OK 100 100 100 100 2.3-2.6 3.0=100 HA ASP 43 - HB THR 38 far 0 99 0 - 6.1-10.6 HA HIS 42 - HB THR 38 far 0 83 0 - 6.9-12.4 HA ASN 63 - HB THR 38 far 0 97 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2200 from cnoeabs.peaks (4.19, 4.19, 71.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 38 + HB THR 38 OK 100 100 - 100 Peak 2201 from cnoeabs.peaks (1.08, 4.19, 71.53 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 38 + HB THR 38 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 34 - HB THR 38 far 0 85 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 2202 from cnoeabs.peaks (8.48, 1.08, 21.24 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + QG2 THR 38 OK 100 100 100 100 2.3-3.5 688=100, 976/4.2=29...(6) Violated in 2 structures by 0.00 A. Peak 2203 from cnoeabs.peaks (4.61, 1.08, 21.24 ppm; 3.37 A increased from 3.00 A): 2 out of 7 assignments used, quality = 1.00: * HA THR 38 + QG2 THR 38 OK 100 100 100 100 2.1-3.2 3.2=100 HA LEU 12 + QG2 THR 13 OK 45 63 95 75 3.2-4.3 3.6/531=30, 4345/4350=19...(10) HA ASP 43 - QG2 THR 38 far 0 99 0 - 5.2-8.6 HA ASN 63 - QG2 THR 38 far 0 97 0 - 6.0-8.8 HA HIS 42 - QG2 THR 38 far 0 83 0 - 6.8-10.4 HA ASP 82 - QG2 THR 13 far 0 63 0 - 8.4-12.2 HA ASN 24 - QG2 THR 13 far 0 53 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2204 from cnoeabs.peaks (4.19, 1.08, 21.24 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 38 + QG2 THR 38 OK 100 100 100 100 2.1-2.1 2.1=100 HA3 GLY 40 - QG2 THR 38 far 0 85 0 - 3.6-7.7 Violated in 0 structures by 0.00 A. Peak 2205 from cnoeabs.peaks (1.08, 1.08, 21.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 THR 38 + QG2 THR 38 OK 100 100 - 100 QG2 THR 13 + QG2 THR 13 OK 41 41 - 100 Peak 2206 from cnoeabs.peaks (8.38, 3.72, 44.13 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: H GLY 40 + HA2 GLY 39 OK 100 100 100 100 2.2-3.3 183=100, 4804/4795=10, ~180=4 * H GLY 39 + HA2 GLY 39 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2207 from cnoeabs.peaks (3.72, 3.72, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 2208 from cnoeabs.peaks (4.27, 3.72, 44.13 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2209 from cnoeabs.peaks (8.38, 4.27, 44.13 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 39 + HA3 GLY 39 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 40 + HA3 GLY 39 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2210 from cnoeabs.peaks (3.72, 4.27, 44.13 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2211 from cnoeabs.peaks (4.27, 4.27, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 2212 from cnoeabs.peaks (8.38, 3.77, 44.35 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 40 + HA2 GLY 40 OK 100 100 100 100 2.3-3.0 3.0=100 H GLY 39 - HA2 GLY 40 far 10 100 10 - 4.1-6.1 Violated in 0 structures by 0.00 A. Peak 2213 from cnoeabs.peaks (3.77, 3.77, 44.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 40 + HA2 GLY 40 OK 100 100 - 100 Peak 2214 from cnoeabs.peaks (4.21, 3.77, 44.35 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 40 + HA2 GLY 40 OK 100 100 100 100 1.8-1.8 1.8=100 HB THR 38 - HA2 GLY 40 far 0 85 0 - 5.3-9.3 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (8.38, 4.21, 44.35 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 40 + HA3 GLY 40 OK 100 100 100 100 2.3-3.0 3.0=100 H GLY 39 - HA3 GLY 40 poor 15 100 25 60 4.2-5.4 ~183=30, 180=20...(4) Violated in 0 structures by 0.00 A. Peak 2216 from cnoeabs.peaks (3.77, 4.21, 44.35 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 40 + HA3 GLY 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2217 from cnoeabs.peaks (4.21, 4.21, 44.35 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 40 + HA3 GLY 40 OK 100 100 - 100 Peak 2218 from cnoeabs.peaks (4.63, 4.63, 56.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 42 + HA HIS 42 OK 100 100 - 100 Peak 2219 from cnoeabs.peaks (3.11, 4.63, 56.52 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 42 + HA HIS 42 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2220 from cnoeabs.peaks (3.20, 4.63, 56.52 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 42 + HA HIS 42 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2221 from cnoeabs.peaks (7.09, 4.63, 56.52 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 42 + HA HIS 42 OK 100 100 100 100 4.0-4.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 2222 from cnoeabs.peaks (4.63, 3.11, 29.88 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HA HIS 42 + HB2 HIS 42 OK 100 100 100 100 2.4-2.6 3.0=100 HA ASP 43 - HB2 HIS 42 far 0 65 0 - 4.8-6.1 HA THR 38 - HB2 HIS 42 far 0 83 0 - 7.5-13.7 Violated in 0 structures by 0.00 A. Peak 2223 from cnoeabs.peaks (3.11, 3.11, 29.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 42 + HB2 HIS 42 OK 100 100 - 100 Peak 2224 from cnoeabs.peaks (3.20, 3.11, 29.88 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 42 + HB2 HIS 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2225 from cnoeabs.peaks (7.09, 3.11, 29.88 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 42 + HB2 HIS 42 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2226 from cnoeabs.peaks (4.63, 3.20, 29.88 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HA HIS 42 + HB3 HIS 42 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 43 - HB3 HIS 42 far 0 65 0 - 4.6-6.1 HA THR 38 - HB3 HIS 42 far 0 83 0 - 6.4-13.9 HA ASN 63 - HB3 HIS 42 far 0 97 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 2227 from cnoeabs.peaks (3.11, 3.20, 29.88 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 42 + HB3 HIS 42 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2228 from cnoeabs.peaks (3.20, 3.20, 29.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 42 + HB3 HIS 42 OK 100 100 - 100 Peak 2229 from cnoeabs.peaks (7.09, 3.20, 29.88 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 42 + HB3 HIS 42 OK 100 100 100 100 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2230 from cnoeabs.peaks (4.63, 7.09, 119.57 ppm; 6.20 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 42 + HD2 HIS 42 OK 100 100 100 100 4.0-4.8 4.6=100 HA ASP 43 + HD2 HIS 42 OK 65 65 100 99 4.2-6.1 3.0/4628=93, 3.0/4629=79 HA THR 38 - HD2 HIS 42 far 0 83 0 - 7.0-14.0 HA ASN 63 - HD2 HIS 42 far 0 97 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 2231 from cnoeabs.peaks (3.11, 7.09, 119.57 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 42 + HD2 HIS 42 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2232 from cnoeabs.peaks (3.20, 7.09, 119.57 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 42 + HD2 HIS 42 OK 100 100 100 100 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2233 from cnoeabs.peaks (7.09, 7.09, 119.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 42 + HD2 HIS 42 OK 100 100 - 100 Peak 2234 from cnoeabs.peaks (7.99, 4.61, 53.08 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + HA ASP 43 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2235 from cnoeabs.peaks (4.61, 4.61, 53.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 43 + HA ASP 43 OK 100 100 - 100 Peak 2236 from cnoeabs.peaks (2.58, 4.61, 53.08 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 43 + HA ASP 43 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 46 - HA ASP 43 far 0 60 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2237 from cnoeabs.peaks (2.44, 4.61, 53.08 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 43 + HA ASP 43 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2238 from cnoeabs.peaks (7.99, 2.58, 39.92 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + HB2 ASP 43 OK 100 100 100 100 2.4-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2239 from cnoeabs.peaks (4.61, 2.58, 39.92 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 43 + HB2 ASP 43 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 42 - HB2 ASP 43 far 0 65 0 - 4.3-6.4 HA THR 38 - HB2 ASP 43 far 0 99 0 - 7.8-11.6 HA ASN 63 - HB2 ASP 43 far 0 89 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2240 from cnoeabs.peaks (2.58, 2.58, 39.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 43 + HB2 ASP 43 OK 100 100 - 100 Peak 2241 from cnoeabs.peaks (2.44, 2.58, 39.92 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 43 + HB2 ASP 43 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2242 from cnoeabs.peaks (7.99, 2.44, 39.92 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + HB3 ASP 43 OK 100 100 100 100 2.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2243 from cnoeabs.peaks (4.61, 2.44, 39.92 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 43 + HB3 ASP 43 OK 100 100 100 100 2.3-3.0 3.0=100 HA HIS 42 - HB3 ASP 43 far 0 65 0 - 4.7-6.1 HA THR 38 - HB3 ASP 43 far 0 99 0 - 7.2-11.2 HA ASN 63 - HB3 ASP 43 far 0 89 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2244 from cnoeabs.peaks (2.58, 2.44, 39.92 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 43 + HB3 ASP 43 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 46 - HB3 ASP 43 far 0 60 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 2245 from cnoeabs.peaks (2.44, 2.44, 39.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 43 + HB3 ASP 43 OK 100 100 - 100 Peak 2246 from cnoeabs.peaks (7.57, 4.34, 55.12 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 44 + HA LYS 44 OK 100 100 100 100 2.3-2.9 3.0=100 HD21 ASN 63 - HA LYS 44 far 0 96 0 - 7.3-10.5 H LYS 17 - HA MET 11 far 0 40 0 - 7.4-11.0 H VAL 20 - HA MET 11 far 0 47 0 - 7.5-11.3 HD21 ASN 63 - HA MET 11 far 0 62 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 2247 from cnoeabs.peaks (4.34, 4.34, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 44 + HA LYS 44 OK 100 100 - 100 HA MET 11 + HA MET 11 OK 52 52 - 100 Peak 2248 from cnoeabs.peaks (1.81, 4.34, 55.12 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 37 - HA LYS 44 far 0 100 0 - 6.7-9.0 HG3 GLU 37 - HA LYS 44 far 0 65 0 - 6.9-9.6 HB VAL 66 - HA MET 11 far 0 36 0 - 7.5-11.5 HB2 LYS 65 - HA MET 11 far 0 38 0 - 7.6-13.1 HB VAL 66 - HA LYS 44 far 0 63 0 - 9.2-10.0 HB2 GLU 22 - HA MET 11 far 0 36 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2249 from cnoeabs.peaks (1.54, 4.34, 55.12 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 87 - HA MET 11 far 0 65 0 - 5.2-29.3 QB ALA 71 - HA MET 11 far 0 49 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2250 from cnoeabs.peaks (1.37, 4.34, 55.12 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.5-3.0 3.8=93, 2300/2252=60...(17) QB ALA 69 - HA MET 11 far 6 58 10 - 4.1-7.5 HB3 LEU 12 - HA MET 11 far 3 67 5 - 4.3-6.0 QB ALA 89 - HA MET 11 far 0 60 0 - 4.6-28.2 QB ALA 86 - HA MET 11 far 0 34 0 - 6.9-22.5 QB ALA 67 - HA LYS 44 far 0 100 0 - 7.9-8.6 HB2 LYS 64 - HA LYS 44 far 0 99 0 - 8.9-10.4 QB ALA 67 - HA MET 11 far 0 69 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2251 from cnoeabs.peaks (1.18, 4.34, 55.12 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 44 + HA LYS 44 OK 100 100 100 100 3.6-3.8 3.8=100 HG2 ARG 45 - HA LYS 44 far 0 100 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2252 from cnoeabs.peaks (1.42, 4.34, 55.12 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.0-3.4 2297=73, 1.8/2253=67...(20) HG2 LYS 65 - HA MET 11 far 0 42 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 2253 from cnoeabs.peaks (1.29, 4.34, 55.12 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.8-3.7 1.8/2252=78, 3.0/2250=57...(20) HG3 ARG 45 - HA LYS 44 far 0 65 0 - 6.4-6.9 QB ALA 60 - HA LYS 44 far 0 85 0 - 8.2-9.0 HG3 LYS 65 - HA MET 11 far 0 38 0 - 9.1-15.7 HB3 LYS 68 - HA MET 11 far 0 69 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 2255 from cnoeabs.peaks (2.71, 4.34, 55.12 ppm; 5.36 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 44 + HA LYS 44 OK 100 100 100 100 4.0-5.2 2327=100, 3.0/2252=95...(15) HB3 ASN 90 - HA MET 11 far 0 69 0 - 7.6-36.3 HE3 LYS 64 - HA LYS 44 far 0 60 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2256 from cnoeabs.peaks (7.57, 1.81, 32.30 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.3-3.6 4.0=100 HD21 ASN 63 - HB VAL 66 poor 15 33 45 - 4.2-5.2 HD21 ASN 63 - HB2 LYS 44 far 5 96 5 - 4.5-8.8 H SER 36 - HB3 GLU 33 far 0 70 0 - 8.8-9.1 H LYS 44 - HB VAL 66 far 0 38 0 - 8.9-11.1 H VAL 20 - HB VAL 66 far 0 25 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (4.34, 1.81, 32.30 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 45 - HB2 LYS 44 lone 9 89 80 12 4.3-5.2 ~6021=6, ~6020=5 HA ARG 45 - HB VAL 66 far 0 29 0 - 6.7-7.1 HA ILE 35 - HB3 GLU 33 far 0 53 0 - 7.0-7.1 HA MET 11 - HB VAL 66 far 0 27 0 - 7.5-11.5 HA LYS 44 - HB VAL 66 far 0 38 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2258 from cnoeabs.peaks (1.81, 1.81, 32.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 44 + HB2 LYS 44 OK 100 100 - 100 HB3 GLU 33 + HB3 GLU 33 OK 75 75 - 100 Peak 2259 from cnoeabs.peaks (1.54, 1.81, 32.30 ppm; 3.11 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 71 - HB3 GLU 33 far 0 53 0 - 7.1-7.7 HB3 LYS 44 - HB VAL 66 far 0 38 0 - 7.3-9.1 QB ALA 71 - HB VAL 66 far 0 26 0 - 7.7-7.9 HG LEU 34 - HB3 GLU 33 far 0 44 0 - 7.8-8.0 HD3 LYS 64 - HB VAL 66 far 0 29 0 - 8.6-10.1 HD2 LYS 56 - HB3 GLU 33 far 0 71 0 - 9.1-10.9 HD3 LYS 64 - HB3 GLU 33 far 0 60 0 - 9.2-11.3 HD3 LYS 64 - HB2 LYS 44 far 0 89 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2260 from cnoeabs.peaks (1.37, 1.81, 32.30 ppm; 3.69 A): 2 out of 13 assignments used, quality = 1.00: * HG2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.5-3.0 2.9=100 QB ALA 67 + HB VAL 66 OK 38 38 100 99 3.8-3.8 828/4.5=44, 5507/2.1=40...(16) QB ALA 69 - HB VAL 66 far 0 31 0 - 4.9-5.0 QB ALA 67 - HB2 LYS 44 far 0 100 0 - 6.9-8.3 HB2 LYS 64 - HB VAL 66 far 0 36 0 - 7.2-7.4 HG2 LYS 44 - HB VAL 66 far 0 38 0 - 7.4-10.9 HG2 LYS 68 - HB VAL 66 far 0 38 0 - 7.5-9.2 HB2 LYS 64 - HB2 LYS 44 far 0 99 0 - 7.8-9.6 HB3 LYS 56 - HB3 GLU 33 far 0 72 0 - 7.8-8.6 HG2 LYS 68 - HB3 GLU 33 far 0 75 0 - 8.0-8.6 QB ALA 89 - HB VAL 66 far 0 32 0 - 9.0-29.8 QB ALA 67 - HB3 GLU 33 far 0 75 0 - 9.1-9.4 HD3 LYS 56 - HB3 GLU 33 far 0 50 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2261 from cnoeabs.peaks (1.18, 1.81, 32.30 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.3-2.8 2.9=100 HG2 ARG 45 - HB2 LYS 44 far 0 100 0 - 6.6-8.4 HG3 LYS 44 - HB VAL 66 far 0 38 0 - 7.2-9.9 HG2 ARG 45 - HB VAL 66 far 0 37 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 2262 from cnoeabs.peaks (1.42, 1.81, 32.30 ppm; 3.73 A): 2 out of 9 assignments used, quality = 1.00: * HD2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 1.9-4.1 3.7=100 HG2 LYS 31 + HB3 GLU 33 OK 55 66 100 83 3.4-4.2 1.8/2263=26, ~4664=24...(12) HB3 LEU 34 - HB3 GLU 33 far 0 75 0 - 6.2-6.6 HG2 LYS 65 - HB VAL 66 far 0 22 0 - 6.2-6.9 HB3 LYS 64 - HB VAL 66 far 0 26 0 - 7.2-7.5 HG2 LYS 65 - HB2 LYS 44 far 0 71 0 - 9.0-11.7 HB3 LYS 64 - HB2 LYS 44 far 0 83 0 - 9.3-11.1 HD2 LYS 44 - HB VAL 66 far 0 38 0 - 9.5-10.0 HD3 LYS 56 - HB3 GLU 33 far 0 40 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2263 from cnoeabs.peaks (1.29, 1.81, 32.30 ppm; 3.99 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.2-4.2 3.7=100 HG3 LYS 31 + HB3 GLU 33 OK 62 71 100 88 3.0-3.8 4664/3.0=39, 1.8/2262=29...(13) QB ALA 60 - HB VAL 66 far 0 27 0 - 6.0-6.4 HG3 ARG 45 - HB2 LYS 44 far 0 65 0 - 6.5-8.6 HG3 LYS 56 - HB3 GLU 33 far 0 69 0 - 7.4-8.2 HB3 LYS 68 - HB VAL 66 far 0 38 0 - 7.4-7.9 QB ALA 60 - HB2 LYS 44 far 0 85 0 - 7.7-8.7 HG3 LYS 65 - HB2 LYS 44 far 0 65 0 - 9.3-11.8 HB3 LYS 68 - HB3 GLU 33 far 0 75 0 - 9.7-10.5 HD3 LYS 44 - HB VAL 66 far 0 38 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2265 from cnoeabs.peaks (2.71, 1.81, 32.30 ppm; 5.48 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.4-4.4 4.8=100 HE3 LYS 64 - HB3 GLU 33 far 0 38 0 - 8.1-11.3 HE3 LYS 44 - HB VAL 66 far 0 38 0 - 8.6-10.0 HB3 ASN 90 - HB VAL 66 far 0 38 0 - 9.9-37.7 HE3 LYS 64 - HB2 LYS 44 far 0 60 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2266 from cnoeabs.peaks (7.57, 1.54, 32.30 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.2-4.0 702=100, 701/1.8=81...(9) HD21 ASN 63 - HB3 LYS 44 far 0 96 0 - 5.0-8.9 H SER 36 - HB3 LYS 44 far 0 97 0 - 9.8-13.1 Violated in 2 structures by 0.02 A. Peak 2267 from cnoeabs.peaks (4.34, 1.54, 32.30 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 45 - HB3 LYS 44 poor 18 89 20 - 4.3-5.8 Violated in 0 structures by 0.00 A. Peak 2268 from cnoeabs.peaks (1.81, 1.54, 32.30 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 37 - HB3 LYS 44 far 0 100 0 - 5.9-9.3 HG3 GLU 37 - HB3 LYS 44 far 0 65 0 - 6.7-10.4 HB VAL 66 - HB3 LYS 44 far 0 63 0 - 7.3-9.1 HB2 LYS 65 - HB3 LYS 44 far 0 65 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2269 from cnoeabs.peaks (1.54, 1.54, 32.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 44 + HB3 LYS 44 OK 100 100 - 100 Peak 2270 from cnoeabs.peaks (1.37, 1.54, 32.30 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.6-3.0 2.9=100 QB ALA 67 - HB3 LYS 44 far 0 100 0 - 6.5-8.8 HB2 LYS 64 - HB3 LYS 44 far 0 99 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 2271 from cnoeabs.peaks (1.18, 1.54, 32.30 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.2-2.6 2.9=100 HG2 ARG 45 - HB3 LYS 44 far 0 100 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 2272 from cnoeabs.peaks (1.42, 1.54, 32.30 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.3-3.5 3.7=75, 2300/2.9=61...(17) HB3 LYS 64 - HB3 LYS 44 far 0 83 0 - 8.3-11.6 HG2 LYS 65 - HB3 LYS 44 far 0 71 0 - 8.5-11.5 Violated in 2 structures by 0.01 A. Peak 2273 from cnoeabs.peaks (1.29, 1.54, 32.30 ppm; 3.90 A increased from 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.1-4.1 3.7=100 HG3 ARG 45 - HB3 LYS 44 far 0 65 0 - 6.7-8.6 QB ALA 60 - HB3 LYS 44 far 0 85 0 - 7.7-9.5 HG3 LYS 65 - HB3 LYS 44 far 0 65 0 - 8.8-11.3 Violated in 2 structures by 0.01 A. Peak 2274 from cnoeabs.peaks (2.64, 1.54, 32.30 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 44 + HB3 LYS 44 OK 100 100 100 100 3.1-4.4 2319=100, 3.0/2272=90...(15) Violated in 0 structures by 0.00 A. Peak 2275 from cnoeabs.peaks (2.71, 1.54, 32.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.8-4.6 4.8=87, 3.0/2272=86...(16) HE3 LYS 64 - HB3 LYS 44 far 0 60 0 - 8.3-14.0 Violated in 1 structures by 0.00 A. Peak 2276 from cnoeabs.peaks (7.57, 1.37, 23.90 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.0-4.4 4.7=100 HD21 ASN 63 - HG2 LYS 44 far 5 96 5 - 5.5-10.2 Violated in 0 structures by 0.00 A. Peak 2277 from cnoeabs.peaks (4.34, 1.37, 23.90 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.5-3.0 3.8=100 HA ARG 45 - HG2 LYS 44 far 9 89 10 - 4.4-6.8 Violated in 0 structures by 0.00 A. Peak 2278 from cnoeabs.peaks (1.81, 1.37, 23.90 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 GLU 37 - HG2 LYS 44 far 0 100 0 - 6.1-11.0 HB VAL 66 - HG2 LYS 44 far 0 63 0 - 7.4-10.9 HG3 GLU 37 - HG2 LYS 44 far 0 65 0 - 7.9-10.9 HB2 LYS 65 - HG2 LYS 44 far 0 65 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2279 from cnoeabs.peaks (1.54, 1.37, 23.90 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.6-3.0 2.9=100 HD3 LYS 64 - HG2 LYS 44 far 0 89 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2280 from cnoeabs.peaks (1.37, 1.37, 23.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 44 + HG2 LYS 44 OK 100 100 - 100 Peak 2281 from cnoeabs.peaks (1.18, 1.37, 23.90 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 45 - HG2 LYS 44 far 0 100 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 2282 from cnoeabs.peaks (1.42, 1.37, 23.90 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 64 - HG2 LYS 44 far 0 83 0 - 8.8-12.0 HG2 LYS 65 - HG2 LYS 44 far 0 71 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2283 from cnoeabs.peaks (1.29, 1.37, 23.90 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 45 - HG2 LYS 44 far 0 65 0 - 6.9-9.6 QB ALA 60 - HG2 LYS 44 far 0 85 0 - 8.0-10.3 HG3 LYS 65 - HG2 LYS 44 far 0 65 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2284 from cnoeabs.peaks (2.64, 1.37, 23.90 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.8-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2285 from cnoeabs.peaks (2.71, 1.37, 23.90 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 3.0-3.9 3.5=100 HE3 LYS 64 - HG2 LYS 44 far 0 60 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2286 from cnoeabs.peaks (7.57, 1.18, 23.90 ppm; 4.42 A): 1 out of 6 assignments used, quality = 1.00: * H LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.8-4.6 704=100, 703/1.8=87...(12) HD21 ASN 63 - HG3 LYS 44 far 14 96 15 - 4.1-8.7 H LYS 17 - HG2 LYS 14 far 2 42 5 - 4.7-10.9 H VAL 20 - HG3 LYS 26 far 0 41 0 - 8.6-9.3 H VAL 20 - HG2 LYS 14 far 0 49 0 - 9.4-14.7 H LYS 17 - HG3 LYS 26 far 0 34 0 - 9.6-11.9 Violated in 2 structures by 0.02 A. Peak 2287 from cnoeabs.peaks (4.34, 1.18, 23.90 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 44 + HG3 LYS 44 OK 100 100 100 100 3.6-3.8 3.8=100 HA THR 13 - HG2 LYS 14 far 7 72 10 - 4.4-7.8 HA ARG 45 - HG3 LYS 44 far 0 89 0 - 5.5-7.1 HA THR 13 - HG3 LYS 26 far 0 61 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2288 from cnoeabs.peaks (1.81, 1.18, 23.90 ppm; 3.78 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.3-2.8 2.9=100 HB2 GLU 22 - HG3 LYS 26 far 2 31 5 - 4.2-5.8 HG LEU 76 - HG3 LYS 26 far 0 59 0 - 4.5-5.5 HB2 GLU 22 - HG2 LYS 14 far 0 38 0 - 6.2-11.9 HB VAL 66 - HG3 LYS 44 far 0 63 0 - 7.2-9.9 HB2 GLU 37 - HG3 LYS 44 far 0 100 0 - 7.4-10.6 HG3 GLU 37 - HG3 LYS 44 far 0 65 0 - 8.1-11.0 HB2 LYS 65 - HG3 LYS 44 far 0 65 0 - 8.2-10.6 HB2 LYS 91 - HG2 LYS 14 far 0 49 0 - 8.5-32.6 HG LEU 76 - HG2 LYS 14 far 0 70 0 - 8.6-13.4 HB2 ARG 28 - HG3 LYS 26 far 0 31 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2289 from cnoeabs.peaks (1.54, 1.18, 23.90 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-2.6 2.9=100 HB3 LYS 26 + HG3 LYS 26 OK 39 39 100 100 2.3-2.5 2.9=100 HB2 LEU 85 - HG2 LYS 14 far 0 38 0 - 5.3-18.2 HB2 LEU 85 - HG3 LYS 26 far 0 31 0 - 6.9-22.9 HG3 ARG 27 - HG3 LYS 26 far 0 39 0 - 7.1-7.6 HG LEU 30 - HG3 LYS 26 far 0 61 0 - 7.8-9.0 HB3 LEU 87 - HG2 LYS 14 far 0 68 0 - 8.4-21.9 HB3 LEU 87 - HG3 LYS 26 far 0 57 0 - 8.9-25.4 HD3 LYS 64 - HG3 LYS 44 far 0 89 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2290 from cnoeabs.peaks (1.37, 1.18, 23.90 ppm; 2.75 A): 1 out of 11 assignments used, quality = 1.00: * HG2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 89 - HG2 LYS 14 far 0 63 0 - 5.5-22.9 QB ALA 86 - HG2 LYS 14 far 0 36 0 - 5.8-14.3 HB3 LEU 12 - HG2 LYS 14 far 0 71 0 - 6.1-10.6 QB ALA 86 - HG3 LYS 26 far 0 30 0 - 6.3-20.6 QB ALA 67 - HG3 LYS 44 far 0 100 0 - 7.0-9.2 HB2 LYS 64 - HG3 LYS 44 far 0 99 0 - 7.3-9.1 HG2 LYS 91 - HG2 LYS 14 far 0 55 0 - 7.9-35.4 HG3 LYS 91 - HG2 LYS 14 far 0 55 0 - 8.0-34.3 QB ALA 89 - HG3 LYS 26 far 0 52 0 - 8.1-24.2 QB ALA 69 - HG2 LYS 14 far 0 61 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2291 from cnoeabs.peaks (1.18, 1.18, 23.90 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 44 + HG3 LYS 44 OK 100 100 - 100 HG2 LYS 14 + HG2 LYS 14 OK 46 46 - 100 HG3 LYS 26 + HG3 LYS 26 OK 31 31 - 100 Peak 2292 from cnoeabs.peaks (1.42, 1.18, 23.90 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HD2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 ARG 27 - HG3 LYS 26 far 0 61 0 - 6.5-6.9 HG2 LYS 65 - HG3 LYS 44 far 0 71 0 - 8.7-11.0 HB3 LYS 64 - HG3 LYS 44 far 0 83 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2293 from cnoeabs.peaks (1.29, 1.18, 23.90 ppm; 3.11 A): 2 out of 7 assignments used, quality = 1.00: * HD3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LYS 26 + HG3 LYS 26 OK 47 47 100 100 2.4-3.0 2.9=100 HG3 LYS 17 - HG2 LYS 14 far 0 53 0 - 5.7-13.7 HG3 LYS 17 - HG3 LYS 26 far 0 44 0 - 7.0-10.7 HG3 LYS 65 - HG3 LYS 44 far 0 65 0 - 8.3-11.0 HG3 ARG 45 - HG3 LYS 44 far 0 65 0 - 8.4-10.3 QB ALA 60 - HG3 LYS 44 far 0 85 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2294 from cnoeabs.peaks (2.64, 1.18, 23.90 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.1-2.9 3.5=100 HB2 ASP 88 - HG3 LYS 26 far 0 42 0 - 6.4-29.6 HB2 ASP 88 - HG2 LYS 14 far 0 51 0 - 6.7-25.0 HG2 MET 21 - HG3 LYS 26 far 0 49 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2295 from cnoeabs.peaks (2.71, 1.18, 23.90 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.1-2.9 3.5=100 HB2 ASP 82 - HG2 LYS 14 far 0 40 0 - 6.4-14.1 HB3 ASN 90 - HG2 LYS 14 far 0 72 0 - 6.9-31.3 HB3 ASN 90 - HG3 LYS 26 far 0 61 0 - 8.5-26.5 HE3 LYS 64 - HG3 LYS 44 far 0 60 0 - 9.3-12.9 HB2 ASP 82 - HG3 LYS 26 far 0 33 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 2296 from cnoeabs.peaks (7.57, 1.42, 27.58 ppm; 5.27 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 44 + HD2 LYS 44 OK 100 100 100 100 4.0-4.7 705=100, 3.0/2252=95...(14) HD21 ASN 63 - HD2 LYS 44 far 0 96 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 2297 from cnoeabs.peaks (4.34, 1.42, 27.58 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 44 + HD2 LYS 44 OK 100 100 100 100 2.0-3.4 2252=100, 2253/1.8=80...(20) HA ARG 45 - HD2 LYS 44 far 0 89 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 2298 from cnoeabs.peaks (1.81, 1.42, 27.58 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 44 + HD2 LYS 44 OK 100 100 100 100 1.9-4.1 3.7=100 HB2 GLU 37 - HD2 LYS 44 far 0 100 0 - 5.8-8.3 HG3 GLU 37 - HD2 LYS 44 far 0 65 0 - 6.0-8.3 HB VAL 66 - HD2 LYS 44 far 0 63 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2299 from cnoeabs.peaks (1.54, 1.42, 27.58 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 44 + HD2 LYS 44 OK 100 100 100 100 2.3-3.5 3.7=100 HD3 LYS 64 - HD2 LYS 44 far 0 89 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.37, 1.42, 27.58 ppm; 2.89 A increased from 2.72 A): 1 out of 3 assignments used, quality = 0.99: * HG2 LYS 44 + HD2 LYS 44 OK 99 100 100 99 2.2-3.0 3.0=93, 2.9/2272=39...(11) HB2 LYS 64 - HD2 LYS 44 far 0 99 0 - 7.8-8.7 QB ALA 67 - HD2 LYS 44 far 0 100 0 - 8.0-8.4 Violated in 1 structures by 0.00 A. Peak 2301 from cnoeabs.peaks (1.18, 1.42, 27.58 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 44 + HD2 LYS 44 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 ARG 45 - HD2 LYS 44 far 0 100 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 2302 from cnoeabs.peaks (1.42, 1.42, 27.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 44 + HD2 LYS 44 OK 100 100 - 100 Peak 2303 from cnoeabs.peaks (1.29, 1.42, 27.58 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * HD3 LYS 44 + HD2 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 45 - HD2 LYS 44 far 0 65 0 - 7.7-8.5 QB ALA 60 - HD2 LYS 44 far 0 85 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2304 from cnoeabs.peaks (2.64, 1.42, 27.58 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 44 + HD2 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2305 from cnoeabs.peaks (2.71, 1.42, 27.58 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 44 + HD2 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 64 - HD2 LYS 44 far 0 60 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 2306 from cnoeabs.peaks (7.57, 1.29, 27.58 ppm; 5.76 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 44 + HD3 LYS 44 OK 100 100 100 100 3.6-4.7 706=100, 705/1.8=99...(13) HD21 ASN 63 - HD3 LYS 44 far 0 96 0 - 6.4-10.3 H SER 36 - HG3 ARG 45 far 0 44 0 - 6.8-9.2 H LYS 44 - HG3 ARG 45 far 0 47 0 - 7.1-8.3 HD21 ASN 63 - HG3 ARG 45 far 0 42 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2307 from cnoeabs.peaks (4.34, 1.29, 27.58 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: * HA LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.8-3.7 2253=100, 2252/1.8=91...(20) HA ARG 45 + HG3 ARG 45 OK 37 37 100 100 2.4-3.9 3.7=100 HA LYS 44 - HG3 ARG 45 far 0 47 0 - 6.4-6.9 HA ARG 45 - HD3 LYS 44 far 0 89 0 - 6.8-7.9 HA ILE 35 - HG3 ARG 45 far 0 32 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2308 from cnoeabs.peaks (1.81, 1.29, 27.58 ppm; 4.50 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LYS 44 + HD3 LYS 44 OK 100 100 100 100 3.2-4.2 3.7=100 HB2 LYS 44 - HG3 ARG 45 far 0 47 0 - 6.5-8.6 HB2 GLU 37 - HG3 ARG 45 far 0 47 0 - 6.8-9.6 HG3 GLU 37 - HD3 LYS 44 far 0 65 0 - 7.0-9.6 HB2 GLU 37 - HD3 LYS 44 far 0 100 0 - 7.2-9.8 HG3 GLU 37 - HG3 ARG 45 far 0 25 0 - 7.7-11.5 HB VAL 66 - HG3 ARG 45 far 0 24 0 - 7.9-10.6 HB VAL 66 - HD3 LYS 44 far 0 63 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2309 from cnoeabs.peaks (1.54, 1.29, 27.58 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.1-4.1 3.7=100 HB3 LYS 44 - HG3 ARG 45 far 0 47 0 - 6.7-8.6 HG LEU 34 - HG3 ARG 45 far 0 26 0 - 9.0-11.8 QB ALA 71 - HG3 ARG 45 far 0 32 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2310 from cnoeabs.peaks (1.37, 1.29, 27.58 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 67 - HG3 ARG 45 far 0 47 0 - 5.5-7.6 HG2 LYS 44 - HG3 ARG 45 far 0 47 0 - 6.9-9.6 HB2 LYS 64 - HD3 LYS 44 far 0 99 0 - 8.8-10.0 QB ALA 67 - HD3 LYS 44 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2311 from cnoeabs.peaks (1.18, 1.29, 27.58 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.7-3.0 3.0=100 HG2 ARG 45 + HG3 ARG 45 OK 46 46 100 100 1.8-1.8 1.8=100 HG3 LYS 44 - HG3 ARG 45 far 0 47 0 - 8.4-10.3 HG2 ARG 45 - HD3 LYS 44 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2312 from cnoeabs.peaks (1.42, 1.29, 27.58 ppm; 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 44 + HD3 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 44 - HG3 ARG 45 far 0 47 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2313 from cnoeabs.peaks (1.29, 1.29, 27.58 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 44 + HD3 LYS 44 OK 100 100 - 100 HG3 ARG 45 + HG3 ARG 45 OK 25 25 - 100 Peak 2314 from cnoeabs.peaks (2.64, 1.29, 27.58 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 44 - HG3 ARG 45 far 0 47 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 2315 from cnoeabs.peaks (2.71, 1.29, 27.58 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 44 - HG3 ARG 45 far 0 47 0 - 9.1-10.6 HE3 LYS 64 - HD3 LYS 44 far 0 60 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 2317 from cnoeabs.peaks (4.34, 2.64, 41.78 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 44 + HE2 LYS 44 OK 100 100 100 100 4.1-5.5 2252/3.0=96, 2253/3.0=94...(16) HA ARG 45 - HE2 LYS 44 far 0 89 0 - 7.1-8.5 Violated in 1 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (1.81, 2.64, 41.78 ppm; 4.62 A increased from 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 4.2-4.5 4.8=87, 1.8/2319=83...(17) HG3 GLU 37 - HE2 LYS 44 far 0 65 0 - 5.5-10.9 HB2 GLU 37 - HE2 LYS 44 far 0 100 0 - 6.4-9.9 HB VAL 66 - HE2 LYS 44 far 0 63 0 - 8.3-10.7 HB2 LYS 65 - HE2 LYS 44 far 0 65 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 2319 from cnoeabs.peaks (1.54, 2.64, 41.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 3.1-4.4 2272/3.0=82, 2274=79...(15) HD3 LYS 64 - HE2 LYS 44 far 0 89 0 - 8.9-11.7 Violated in 2 structures by 0.00 A. Peak 2320 from cnoeabs.peaks (1.37, 2.64, 41.78 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.8-3.9 3.5=100 HB2 LYS 64 - HE2 LYS 44 far 0 99 0 - 5.9-9.1 QB ALA 67 - HE2 LYS 44 far 0 100 0 - 7.4-9.8 Violated in 2 structures by 0.01 A. Peak 2321 from cnoeabs.peaks (1.18, 2.64, 41.78 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.1-2.9 3.5=100 HG2 ARG 45 - HE2 LYS 44 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2322 from cnoeabs.peaks (1.42, 2.64, 41.78 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 64 - HE2 LYS 44 far 0 83 0 - 7.7-10.8 HG2 LYS 65 - HE2 LYS 44 far 0 71 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 2323 from cnoeabs.peaks (1.29, 2.64, 41.78 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 - HE2 LYS 44 far 0 65 0 - 7.7-10.9 HG3 ARG 45 - HE2 LYS 44 far 0 65 0 - 8.9-11.2 QB ALA 60 - HE2 LYS 44 far 0 85 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2324 from cnoeabs.peaks (2.64, 2.64, 41.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 44 + HE2 LYS 44 OK 100 100 - 100 Peak 2325 from cnoeabs.peaks (2.71, 2.64, 41.78 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 44 + HE2 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 64 - HE2 LYS 44 far 0 60 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 2327 from cnoeabs.peaks (4.34, 2.71, 41.78 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 44 + HE3 LYS 44 OK 100 100 100 100 4.0-5.2 2252/3.0=93, 2253/3.0=90...(15) HA ARG 45 - HE3 LYS 44 far 0 89 0 - 6.9-8.2 HA ILE 35 - HE3 LYS 64 far 0 42 0 - 9.0-11.2 HA ARG 45 - HE3 LYS 64 far 0 47 0 - 9.6-12.6 HA LYS 44 - HE3 LYS 64 far 0 60 0 - 9.7-13.6 Violated in 1 structures by 0.00 A. Peak 2328 from cnoeabs.peaks (1.81, 2.71, 41.78 ppm; 4.45 A increased from 4.19 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.4-4.4 4.8=78, 2318/1.8=74...(17) HB2 GLU 37 - HE3 LYS 64 far 9 60 15 - 4.1-8.6 HG3 GLU 37 - HE3 LYS 64 far 0 32 0 - 5.4-10.2 HB2 MET 48 - HE3 LYS 64 far 0 42 0 - 5.6-8.4 HB2 GLU 37 - HE3 LYS 44 far 0 100 0 - 5.6-9.5 HG3 GLU 37 - HE3 LYS 44 far 0 65 0 - 6.0-9.9 HB2 LYS 65 - HE3 LYS 64 far 0 32 0 - 7.1-9.7 HB2 LYS 65 - HE3 LYS 44 far 0 65 0 - 8.1-10.2 HB3 GLU 33 - HE3 LYS 64 far 0 60 0 - 8.1-11.3 HB VAL 66 - HE3 LYS 44 far 0 63 0 - 8.6-10.0 HB VAL 66 - HE3 LYS 64 far 0 31 0 - 9.3-11.2 HB2 LYS 44 - HE3 LYS 64 far 0 60 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2329 from cnoeabs.peaks (1.54, 2.71, 41.78 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.97: * HB3 LYS 44 + HE3 LYS 44 OK 95 100 95 100 2.8-4.6 2272/3.0=61, 2319/1.8=52...(16) HD3 LYS 64 + HE3 LYS 64 OK 47 47 100 100 2.4-3.0 3.0=100 HG LEU 34 - HE3 LYS 64 far 0 34 0 - 5.3-7.7 HD3 LYS 64 - HE3 LYS 44 far 0 89 0 - 7.9-10.7 QB ALA 71 - HE3 LYS 64 far 0 42 0 - 7.9-10.4 HB3 LYS 44 - HE3 LYS 64 far 0 60 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.37, 2.71, 41.78 ppm; 4.06 A increased from 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.0-3.9 3.5=100 HB2 LYS 64 + HE3 LYS 64 OK 51 57 90 100 3.2-4.9 2834/3.0=65, 4.9=56...(21) HG2 LYS 68 - HE3 LYS 64 far 9 60 15 - 3.7-8.4 QB ALA 67 - HE3 LYS 64 far 0 60 0 - 5.8-7.1 HB2 LYS 64 - HE3 LYS 44 far 0 99 0 - 5.8-7.7 QB ALA 67 - HE3 LYS 44 far 0 100 0 - 7.7-8.8 QB ALA 69 - HE3 LYS 64 far 0 50 0 - 8.4-11.0 HG2 LYS 44 - HE3 LYS 64 far 0 60 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2331 from cnoeabs.peaks (1.18, 2.71, 41.78 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.1-2.9 3.5=100 HG2 ARG 45 - HE3 LYS 44 far 0 100 0 - 8.5-10.5 HG3 LYS 44 - HE3 LYS 64 far 0 60 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 2332 from cnoeabs.peaks (1.42, 2.71, 41.78 ppm; 3.31 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 64 + HE3 LYS 64 OK 29 43 70 96 2.8-4.4 4.9=30, 2844/3.0=30...(22) HB3 LEU 34 - HE3 LYS 64 far 9 60 15 - 3.2-6.3 HG2 LYS 65 - HE3 LYS 64 far 0 35 0 - 6.3-9.4 HB3 LYS 64 - HE3 LYS 44 far 0 83 0 - 7.6-9.4 HD2 LYS 44 - HE3 LYS 64 far 0 60 0 - 8.0-11.8 HG2 LYS 65 - HE3 LYS 44 far 0 71 0 - 8.3-10.9 HG2 LYS 31 - HE3 LYS 64 far 0 52 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2333 from cnoeabs.peaks (1.29, 2.71, 41.78 ppm; 3.74 A): 1 out of 9 assignments used, quality = 1.00: * HD3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 65 - HE3 LYS 64 far 0 32 0 - 5.7-9.1 HB3 LYS 68 - HE3 LYS 64 far 0 60 0 - 5.7-9.8 HG3 LYS 65 - HE3 LYS 44 far 0 65 0 - 8.0-10.7 HG3 ARG 45 - HE3 LYS 44 far 0 65 0 - 9.1-10.6 HD3 LYS 44 - HE3 LYS 64 far 0 60 0 - 9.2-13.4 HG3 LYS 31 - HE3 LYS 64 far 0 56 0 - 9.4-13.6 QB ALA 60 - HE3 LYS 64 far 0 45 0 - 9.7-11.5 QB ALA 60 - HE3 LYS 44 far 0 85 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2334 from cnoeabs.peaks (2.64, 2.71, 41.78 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 44 - HE3 LYS 64 far 0 60 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 2335 from cnoeabs.peaks (2.71, 2.71, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 44 + HE3 LYS 44 OK 100 100 - 100 HE3 LYS 64 + HE3 LYS 64 OK 29 29 - 100 Peak 2336 from cnoeabs.peaks (4.36, 1.17, 27.31 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.4-3.6 3.7=100 HA LYS 44 - HG2 ARG 45 far 0 85 0 - 6.2-6.9 HA ILE 35 - HG2 ARG 45 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2337 from cnoeabs.peaks (1.51, 1.17, 27.31 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 37 - HG2 ARG 45 far 0 99 0 - 6.8-9.6 HG LEU 34 - HG2 ARG 45 far 0 99 0 - 8.9-10.6 QB ALA 71 - HG2 ARG 45 far 0 97 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2338 from cnoeabs.peaks (1.45, 1.17, 27.31 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.4-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2339 from cnoeabs.peaks (1.17, 1.17, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 45 + HG2 ARG 45 OK 100 100 - 100 Peak 2340 from cnoeabs.peaks (1.32, 1.17, 27.31 ppm; 3.03 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 60 + HG2 ARG 45 OK 38 99 65 60 2.9-5.0 5369/4840=22...(5) HD3 LYS 44 - HG2 ARG 45 far 0 65 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2341 from cnoeabs.peaks (2.96, 1.17, 27.31 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TYR 70 - HG2 ARG 45 far 0 60 0 - 8.8-11.4 HE3 LYS 91 - HG2 ARG 45 far 0 97 0 - 9.0-48.5 Violated in 0 structures by 0.00 A. Peak 2342 from cnoeabs.peaks (2.96, 1.17, 27.31 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 TYR 70 - HG2 ARG 45 far 0 60 0 - 8.8-11.4 HE3 LYS 91 - HG2 ARG 45 far 0 97 0 - 9.0-48.5 Violated in 0 structures by 0.00 A. Peak 2343 from cnoeabs.peaks (4.36, 1.32, 27.31 ppm; 4.71 A): 2 out of 5 assignments used, quality = 1.00: * HA ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.4-3.9 3.7=100 HA LYS 44 + HD3 LYS 44 OK 35 35 100 100 2.8-3.7 4.8=94, 2252/1.8=84...(20) HA LYS 44 - HG3 ARG 45 far 0 85 0 - 6.4-6.9 HA ARG 45 - HD3 LYS 44 far 0 47 0 - 6.8-7.9 HA ILE 35 - HG3 ARG 45 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2344 from cnoeabs.peaks (1.51, 1.32, 27.31 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 37 - HD3 LYS 44 far 0 46 0 - 5.8-10.2 HB2 ARG 45 - HD3 LYS 44 far 0 47 0 - 6.8-8.1 HG2 GLU 37 - HG3 ARG 45 far 0 99 0 - 6.9-10.8 HG LEU 34 - HG3 ARG 45 far 0 99 0 - 9.0-11.8 QB ALA 71 - HG3 ARG 45 far 0 97 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2345 from cnoeabs.peaks (1.45, 1.32, 27.31 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 45 - HD3 LYS 44 far 0 47 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 2346 from cnoeabs.peaks (1.17, 1.32, 27.31 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 45 + HG3 ARG 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 44 + HD3 LYS 44 OK 46 46 100 100 2.7-3.0 3.0=100 HG3 LYS 44 - HG3 ARG 45 far 0 100 0 - 8.4-10.3 HG2 ARG 45 - HD3 LYS 44 far 0 47 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2347 from cnoeabs.peaks (1.32, 1.32, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 45 + HG3 ARG 45 OK 100 100 - 100 HD3 LYS 44 + HD3 LYS 44 OK 25 25 - 100 Peak 2348 from cnoeabs.peaks (2.96, 1.32, 27.31 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 45 - HD3 LYS 44 far 0 47 0 - 8.9-11.2 HD2 ARG 45 - HD3 LYS 44 far 0 47 0 - 9.1-11.3 HB2 TYR 70 - HG3 ARG 45 far 0 60 0 - 9.2-12.3 HE3 LYS 91 - HG3 ARG 45 far 0 97 0 - 9.9-49.0 Violated in 0 structures by 0.00 A. Peak 2349 from cnoeabs.peaks (2.96, 1.32, 27.31 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: HD2 ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HD3 ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 ARG 45 - HD3 LYS 44 far 0 47 0 - 8.9-11.2 HD2 ARG 45 - HD3 LYS 44 far 0 47 0 - 9.1-11.3 HB2 TYR 70 - HG3 ARG 45 far 0 60 0 - 9.2-12.3 HE3 LYS 91 - HG3 ARG 45 far 0 97 0 - 9.9-49.0 Violated in 0 structures by 0.00 A. Peak 2350 from cnoeabs.peaks (4.36, 2.96, 43.10 ppm; 5.02 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-5.0 4.7=100 HA ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.6-4.7 4.7=100 HA LYS 44 - HD3 ARG 45 far 0 85 0 - 6.2-8.4 HA LYS 44 - HD2 ARG 45 far 0 85 0 - 6.4-8.3 HA ILE 35 - HD2 ARG 45 far 0 100 0 - 9.1-12.6 HA ILE 35 - HD3 ARG 45 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2351 from cnoeabs.peaks (1.51, 2.96, 43.10 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.89: HB2 ARG 45 + HD3 ARG 45 OK 70 100 90 77 2.1-4.0 3.6=76, 4789/4788=5 * HB2 ARG 45 + HD2 ARG 45 OK 65 100 85 77 2.1-4.0 3.6=76, 4789/4788=3 HG2 GLU 37 - HD3 ARG 45 far 0 99 0 - 7.4-11.0 HG2 GLU 37 - HD2 ARG 45 far 0 99 0 - 8.6-11.5 QB ALA 71 - HD3 ARG 45 far 0 97 0 - 8.6-12.3 HG LEU 34 - HD3 ARG 45 far 0 99 0 - 9.0-12.5 HG LEU 34 - HD2 ARG 45 far 0 99 0 - 9.1-12.2 QB ALA 71 - HD2 ARG 45 far 0 97 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (1.45, 2.96, 43.10 ppm; 3.71 A increased from 3.30 A): 2 out of 2 assignments used, quality = 1.00: HB3 ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.0-4.1 3.6=100 * HB3 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.4-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2353 from cnoeabs.peaks (1.17, 2.96, 43.10 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG2 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 44 - HD2 ARG 45 far 0 100 0 - 8.9-11.5 HG3 LYS 44 - HD3 ARG 45 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (1.32, 2.96, 43.10 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 60 - HD2 ARG 45 poor 15 99 25 62 2.8-4.9 5367=27, 5364/4.7=18...(6) QB ALA 60 - HD3 ARG 45 far 15 99 15 - 2.4-5.5 HD3 LYS 44 - HD3 ARG 45 far 0 65 0 - 8.9-11.2 HD3 LYS 44 - HD2 ARG 45 far 0 65 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2355 from cnoeabs.peaks (2.96, 2.96, 43.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 45 + HD3 ARG 45 OK 100 100 - 100 * HD2 ARG 45 + HD2 ARG 45 OK 100 100 - 100 Peak 2356 from cnoeabs.peaks (2.96, 2.96, 43.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 45 + HD3 ARG 45 OK 100 100 - 100 HD2 ARG 45 + HD2 ARG 45 OK 100 100 - 100 Reference assignment not found: HD3 ARG 45 - HD2 ARG 45 Peak 2357 from cnoeabs.peaks (4.36, 2.96, 43.10 ppm; 5.02 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-5.0 4.7=100 * HA ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.6-4.7 4.7=100 HA LYS 44 - HD3 ARG 45 far 0 85 0 - 6.2-8.4 HA LYS 44 - HD2 ARG 45 far 0 85 0 - 6.4-8.3 HA ILE 35 - HD2 ARG 45 far 0 100 0 - 9.1-12.6 HA ILE 35 - HD3 ARG 45 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 2358 from cnoeabs.peaks (1.51, 2.96, 43.10 ppm; 3.32 A): 2 out of 8 assignments used, quality = 0.89: * HB2 ARG 45 + HD3 ARG 45 OK 70 100 90 77 2.1-4.0 3.6=76, 4789/4788=5 HB2 ARG 45 + HD2 ARG 45 OK 65 100 85 77 2.1-4.0 3.6=76, 4789/4788=3 HG2 GLU 37 - HD3 ARG 45 far 0 99 0 - 7.4-11.0 HG2 GLU 37 - HD2 ARG 45 far 0 99 0 - 8.6-11.5 QB ALA 71 - HD3 ARG 45 far 0 97 0 - 8.6-12.3 HG LEU 34 - HD3 ARG 45 far 0 99 0 - 9.0-12.5 HG LEU 34 - HD2 ARG 45 far 0 99 0 - 9.1-12.2 QB ALA 71 - HD2 ARG 45 far 0 97 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (1.45, 2.96, 43.10 ppm; 3.71 A increased from 3.30 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.0-4.1 3.6=100 HB3 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.4-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2360 from cnoeabs.peaks (1.17, 2.96, 43.10 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: HG2 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 44 - HD2 ARG 45 far 0 100 0 - 8.9-11.5 HG3 LYS 44 - HD3 ARG 45 far 0 100 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (1.32, 2.96, 43.10 ppm; 3.10 A): 2 out of 6 assignments used, quality = 1.00: HG3 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 60 - HD2 ARG 45 poor 15 99 25 62 2.8-4.9 5367=27, 5364/4.7=18...(6) QB ALA 60 - HD3 ARG 45 far 15 99 15 - 2.4-5.5 HD3 LYS 44 - HD3 ARG 45 far 0 65 0 - 8.9-11.2 HD3 LYS 44 - HD2 ARG 45 far 0 65 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2362 from cnoeabs.peaks (2.96, 2.96, 43.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 45 + HD3 ARG 45 OK 100 100 - 100 HD2 ARG 45 + HD2 ARG 45 OK 100 100 - 100 Reference assignment not found: HD2 ARG 45 - HD3 ARG 45 Peak 2363 from cnoeabs.peaks (2.96, 2.96, 43.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 45 + HD3 ARG 45 OK 100 100 - 100 HD2 ARG 45 + HD2 ARG 45 OK 100 100 - 100 Peak 2364 from cnoeabs.peaks (5.16, 5.16, 56.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 46 + HA PHE 46 OK 100 100 - 100 Peak 2365 from cnoeabs.peaks (2.59, 5.16, 56.57 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 46 + HA PHE 46 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 ASP 43 - HA PHE 46 far 0 99 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2366 from cnoeabs.peaks (2.55, 5.16, 56.57 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 46 + HA PHE 46 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 MET 48 - HA PHE 46 far 0 81 0 - 6.7-7.2 HB2 ASP 43 - HA PHE 46 far 0 60 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2368 from cnoeabs.peaks (7.02, 5.16, 56.57 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 46 + HA PHE 46 OK 100 100 100 100 2.9-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2369 from cnoeabs.peaks (5.16, 2.59, 41.46 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 46 + HB2 PHE 46 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2370 from cnoeabs.peaks (2.59, 2.59, 41.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 46 + HB2 PHE 46 OK 100 100 - 100 Peak 2371 from cnoeabs.peaks (2.55, 2.59, 41.46 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 46 + HB2 PHE 46 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 48 - HB2 PHE 46 far 0 81 0 - 4.5-5.2 Violated in 0 structures by 0.00 A. Peak 2373 from cnoeabs.peaks (7.02, 2.59, 41.46 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 46 + HB2 PHE 46 OK 100 100 100 100 2.3-2.3 2.4=100 HD2 HIS 10 - HB2 PHE 46 far 0 92 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 2374 from cnoeabs.peaks (5.16, 2.55, 41.46 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 46 + HB3 PHE 46 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2375 from cnoeabs.peaks (2.59, 2.55, 41.46 ppm; 2.54 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 46 + HB3 PHE 46 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 43 - HB3 PHE 46 far 0 99 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2376 from cnoeabs.peaks (2.55, 2.55, 41.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 46 + HB3 PHE 46 OK 100 100 - 100 Peak 2378 from cnoeabs.peaks (7.02, 2.55, 41.46 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 46 + HB3 PHE 46 OK 100 100 100 100 2.5-2.7 2.4=100 HD2 HIS 10 - HB3 PHE 46 far 0 92 0 - 8.9-19.8 Violated in 0 structures by 0.00 A. Peak 2382 from cnoeabs.peaks (7.34, 7.34, 131.08 ppm; diagonal): 1 out of 1 assignment used, quality = 0.97: * QE PHE 46 + QE PHE 46 OK 97 97 - 100 Peak 2383 from cnoeabs.peaks (7.02, 7.34, 131.08 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.97: * QD PHE 46 + QE PHE 46 OK 97 97 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2384 from cnoeabs.peaks (5.16, 7.02, 131.23 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 46 + QD PHE 46 OK 100 100 100 100 2.9-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 2385 from cnoeabs.peaks (2.59, 7.02, 131.23 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 46 + QD PHE 46 OK 100 100 100 100 2.3-2.3 2.4=100 HB2 ASP 43 - QD PHE 46 far 0 98 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 2386 from cnoeabs.peaks (2.55, 7.02, 131.23 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 46 + QD PHE 46 OK 100 100 100 100 2.5-2.7 2.4=100 HG2 MET 48 - QD PHE 46 far 0 80 0 - 5.3-6.4 HB2 ASP 43 - QD PHE 46 far 0 59 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 2387 from cnoeabs.peaks (7.34, 7.02, 131.23 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * QE PHE 46 + QD PHE 46 OK 99 99 100 100 2.2-2.2 2.2=100 HZ PHE 46 + QD PHE 46 OK 84 84 100 100 3.8-3.8 3.8=100 QD TYR 70 - QD PHE 46 far 0 97 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 2388 from cnoeabs.peaks (7.02, 7.02, 131.23 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD PHE 46 + QD PHE 46 OK 99 99 - 100 Peak 2389 from cnoeabs.peaks (8.63, 5.04, 61.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 47 + HA VAL 47 OK 100 100 100 100 2.9-2.9 3.0=100 H GLN 58 - HA VAL 47 far 0 89 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 2390 from cnoeabs.peaks (5.04, 5.04, 61.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 47 + HA VAL 47 OK 100 100 - 100 Peak 2391 from cnoeabs.peaks (1.93, 5.04, 61.28 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 47 + HA VAL 47 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 48 - HA VAL 47 far 0 100 0 - 6.1-6.2 HG3 GLU 49 - HA VAL 47 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2392 from cnoeabs.peaks (0.84, 5.04, 61.28 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 47 + HA VAL 47 OK 100 100 100 100 2.4-2.5 3.2=98, 712/3.0=52...(12) QG1 VAL 47 + HA VAL 47 OK 85 85 100 100 2.3-2.4 3.2=98, 201/199=57...(15) QG2 ILE 35 - HA VAL 47 far 0 89 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 2393 from cnoeabs.peaks (0.82, 5.04, 61.28 ppm; 3.18 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 47 + HA VAL 47 OK 100 100 100 100 2.3-2.4 3.2=98, 202/199=57...(15) QG2 VAL 47 + HA VAL 47 OK 85 85 100 100 2.4-2.5 3.2=98, 713/3.0=52...(12) QG2 ILE 35 - HA VAL 47 far 0 100 0 - 6.0-6.2 HG3 LYS 68 - HA VAL 47 far 0 85 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 2394 from cnoeabs.peaks (8.63, 1.93, 33.48 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 47 + HB VAL 47 OK 100 100 100 100 2.7-2.9 4.0=100 H GLN 58 - HB VAL 47 far 0 89 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2395 from cnoeabs.peaks (5.04, 1.93, 33.48 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 47 + HB VAL 47 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2396 from cnoeabs.peaks (1.93, 1.93, 33.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 47 + HB VAL 47 OK 100 100 - 100 Peak 2397 from cnoeabs.peaks (0.84, 1.93, 33.48 ppm; 2.92 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 47 + HB VAL 47 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 47 + HB VAL 47 OK 85 85 100 100 2.1-2.1 2.1=100 QG2 ILE 35 - HB VAL 47 far 0 89 0 - 4.2-4.3 Violated in 0 structures by 0.00 A. Peak 2398 from cnoeabs.peaks (0.82, 1.93, 33.48 ppm; 2.92 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 47 + HB VAL 47 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 47 + HB VAL 47 OK 85 85 100 100 2.1-2.1 2.1=100 QG2 ILE 35 - HB VAL 47 far 0 100 0 - 4.2-4.3 HG3 LYS 68 - HB VAL 47 far 0 85 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2399 from cnoeabs.peaks (8.63, 0.84, 20.61 ppm; 3.41 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 47 + QG2 VAL 47 OK 100 100 100 100 2.6-2.8 712=100, 711/2.1=68...(15) H VAL 47 + QG1 VAL 47 OK 56 56 100 100 3.9-4.0 713/2.1=75, 711/2.1=68...(16) H GLN 58 - QG1 VAL 47 far 0 44 0 - 5.6-5.8 H GLN 58 - QG2 VAL 47 far 0 89 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2400 from cnoeabs.peaks (5.04, 0.84, 20.61 ppm; 3.04 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 47 + QG2 VAL 47 OK 99 100 100 99 2.4-2.5 3.2=86, 3.0/712=48...(13) HA VAL 47 + QG1 VAL 47 OK 56 56 100 99 2.3-2.4 3.2=86, 199/201=53...(16) Violated in 0 structures by 0.00 A. Peak 2401 from cnoeabs.peaks (1.93, 0.84, 20.61 ppm; 2.76 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 47 + QG2 VAL 47 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 47 + QG1 VAL 47 OK 56 56 100 100 2.1-2.1 2.1=100 QE MET 48 - QG1 VAL 47 far 0 56 0 - 5.9-6.1 HG3 GLU 49 - QG1 VAL 47 far 0 55 0 - 6.1-6.7 QE MET 48 - QG2 VAL 47 far 0 100 0 - 6.8-6.9 HB2 GLU 33 - QG1 VAL 47 far 0 50 0 - 7.9-8.3 HG3 GLU 49 - QG2 VAL 47 far 0 100 0 - 8.7-9.3 HB2 GLU 33 - QG2 VAL 47 far 0 96 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2402 from cnoeabs.peaks (0.84, 0.84, 20.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 47 + QG2 VAL 47 OK 100 100 - 100 QG1 VAL 47 + QG1 VAL 47 OK 41 41 - 100 Peak 2403 from cnoeabs.peaks (0.82, 0.84, 20.61 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: QG2 VAL 47 + QG2 VAL 47 OK 85 85 - 100 QG1 VAL 47 + QG1 VAL 47 OK 56 56 - 100 Reference assignment not found: QG1 VAL 47 - QG2 VAL 47 Peak 2404 from cnoeabs.peaks (8.63, 0.82, 20.93 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 47 + QG1 VAL 47 OK 100 100 100 100 3.9-4.0 3.9=100 H VAL 47 + QG2 VAL 47 OK 56 56 100 100 2.6-2.8 3.9=100 H GLN 58 - QG1 VAL 47 far 0 89 0 - 5.6-5.8 H GLN 58 - QG2 VAL 47 far 0 44 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 2405 from cnoeabs.peaks (5.04, 0.82, 20.93 ppm; 3.46 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 47 + QG1 VAL 47 OK 100 100 100 100 2.3-2.4 3.2=100 HA VAL 47 + QG2 VAL 47 OK 56 56 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 2406 from cnoeabs.peaks (1.93, 0.82, 20.93 ppm; 3.04 A): 2 out of 8 assignments used, quality = 1.00: * HB VAL 47 + QG1 VAL 47 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 47 + QG2 VAL 47 OK 56 56 100 100 2.1-2.1 2.1=100 QE MET 48 - QG1 VAL 47 far 0 100 0 - 5.9-6.1 HG3 GLU 49 - QG1 VAL 47 far 0 100 0 - 6.1-6.7 QE MET 48 - QG2 VAL 47 far 0 56 0 - 6.8-6.9 HB2 GLU 33 - QG1 VAL 47 far 0 96 0 - 7.9-8.3 HG3 GLU 49 - QG2 VAL 47 far 0 55 0 - 8.7-9.3 HB2 GLU 33 - QG2 VAL 47 far 0 50 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2407 from cnoeabs.peaks (0.84, 0.82, 20.93 ppm; diagonal): 2 out of 2 assignments used, quality = 0.93: QG1 VAL 47 + QG1 VAL 47 OK 85 85 - 100 QG2 VAL 47 + QG2 VAL 47 OK 56 56 - 100 Reference assignment not found: QG2 VAL 47 - QG1 VAL 47 Peak 2408 from cnoeabs.peaks (0.82, 0.82, 20.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 47 + QG1 VAL 47 OK 100 100 - 100 QG2 VAL 47 + QG2 VAL 47 OK 41 41 - 100 Peak 2409 from cnoeabs.peaks (9.23, 5.61, 52.17 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + HA MET 48 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2410 from cnoeabs.peaks (5.61, 5.61, 52.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 48 + HA MET 48 OK 100 100 - 100 Peak 2411 from cnoeabs.peaks (1.79, 5.61, 52.17 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 48 + HA MET 48 OK 100 100 100 100 2.4-2.4 3.0=100 HB3 GLU 33 - HA MET 48 far 0 81 0 - 6.4-6.7 HB2 GLU 37 - HA MET 48 far 0 78 0 - 7.5-8.8 HG3 GLU 37 - HA MET 48 far 0 99 0 - 8.2-10.2 QB ALA 74 - HA MET 48 far 0 87 0 - 9.1-9.5 QE MET 11 - HA MET 48 far 0 71 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2412 from cnoeabs.peaks (1.75, 5.61, 52.17 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 MET 48 + HA MET 48 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 74 - HA MET 48 far 0 73 0 - 9.1-9.5 QE MET 11 - HA MET 48 far 0 89 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2413 from cnoeabs.peaks (2.53, 5.61, 52.17 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + HA MET 48 OK 100 100 100 100 3.8-3.9 4.0=100 HB3 PHE 46 - HA MET 48 far 0 81 0 - 6.9-7.6 HB2 TYR 32 - HA MET 48 far 0 90 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 2414 from cnoeabs.peaks (2.35, 5.61, 52.17 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + HA MET 48 OK 100 100 100 100 3.1-3.2 4.0=98, 719/3.0=62...(22) Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (1.93, 5.61, 52.17 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * QE MET 48 + HA MET 48 OK 100 100 100 100 3.5-3.6 2445=100, 2446/3.0=71...(21) HB VAL 47 - HA MET 48 far 0 100 0 - 4.6-4.7 HB2 GLU 33 - HA MET 48 far 0 96 0 - 5.9-6.2 HG3 GLU 49 - HA MET 48 far 0 100 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 2416 from cnoeabs.peaks (9.23, 1.79, 35.42 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H MET 48 + HB2 MET 48 OK 100 100 100 100 3.8-3.8 4.0=100 H MET 48 - HG3 GLU 37 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2417 from cnoeabs.peaks (5.61, 1.79, 35.42 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 48 + HB2 MET 48 OK 100 100 100 100 2.4-2.4 3.0=100 HA MET 48 - HG3 GLU 37 far 0 99 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 2418 from cnoeabs.peaks (1.79, 1.79, 35.42 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 MET 48 + HB2 MET 48 OK 100 100 - 100 HG3 GLU 37 + HG3 GLU 37 OK 98 98 - 100 Peak 2419 from cnoeabs.peaks (1.75, 1.79, 35.42 ppm; 2.63 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 48 + HB2 MET 48 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 - HB2 MET 48 far 0 89 0 - 8.3-10.4 QB ALA 74 - HB2 MET 48 far 0 73 0 - 8.7-9.0 HB3 LYS 65 - HB2 MET 48 far 0 90 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2420 from cnoeabs.peaks (2.53, 1.79, 35.42 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 48 + HB2 MET 48 OK 100 100 100 100 2.5-2.5 3.0=100 HB2 TYR 32 - HB2 MET 48 far 0 90 0 - 5.5-5.6 HB3 PHE 46 - HG3 GLU 37 far 0 78 0 - 6.4-8.1 HB3 PHE 46 - HB2 MET 48 far 0 81 0 - 7.2-8.1 HG2 MET 48 - HG3 GLU 37 far 0 99 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2421 from cnoeabs.peaks (2.35, 1.79, 35.42 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HG3 MET 48 + HB2 MET 48 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 MET 48 - HG3 GLU 37 far 0 99 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 2422 from cnoeabs.peaks (1.93, 1.79, 35.42 ppm; 3.77 A): 1 out of 9 assignments used, quality = 1.00: * QE MET 48 + HB2 MET 48 OK 100 100 100 100 2.0-2.3 2446=100, 2447/1.8=81...(17) HB2 GLU 33 - HB2 MET 48 far 0 96 0 - 6.3-6.7 HG3 GLU 49 - HB2 MET 48 far 0 100 0 - 6.6-6.9 QE MET 48 - HG3 GLU 37 far 0 99 0 - 6.6-8.5 HB VAL 47 - HB2 MET 48 far 0 100 0 - 6.8-6.9 HB VAL 47 - HG3 GLU 37 far 0 99 0 - 7.4-8.7 HB VAL 20 - HB2 MET 48 far 0 99 0 - 9.0-9.5 HG2 PRO 19 - HB2 MET 48 far 0 60 0 - 9.5-10.0 HB2 GLU 33 - HG3 GLU 37 far 0 94 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2423 from cnoeabs.peaks (9.23, 1.75, 35.42 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + HB3 MET 48 OK 100 100 100 100 2.7-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 2424 from cnoeabs.peaks (5.61, 1.75, 35.42 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 48 + HB3 MET 48 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2425 from cnoeabs.peaks (1.79, 1.75, 35.42 ppm; 2.69 A): 1 out of 6 assignments used, quality = 1.00: * HB2 MET 48 + HB3 MET 48 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 11 - HB3 MET 48 far 0 71 0 - 7.0-9.1 QB ALA 74 - HB3 MET 48 far 0 87 0 - 7.6-8.0 HB3 GLU 33 - HB3 MET 48 far 0 81 0 - 7.8-8.3 HB2 LYS 65 - HB3 MET 48 far 0 99 0 - 9.0-9.4 HB2 GLU 37 - HB3 MET 48 far 0 78 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2426 from cnoeabs.peaks (1.75, 1.75, 35.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 48 + HB3 MET 48 OK 100 100 - 100 Peak 2427 from cnoeabs.peaks (2.53, 1.75, 35.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + HB3 MET 48 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 TYR 32 - HB3 MET 48 far 0 90 0 - 6.6-6.7 HB3 PHE 46 - HB3 MET 48 far 0 81 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 2428 from cnoeabs.peaks (2.35, 1.75, 35.42 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + HB3 MET 48 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2429 from cnoeabs.peaks (1.93, 1.75, 35.42 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: * QE MET 48 + HB3 MET 48 OK 100 100 100 100 3.3-3.5 2447=100, 2446/1.8=86...(17) HB VAL 47 - HB3 MET 48 far 0 100 0 - 6.5-6.6 HG3 GLU 49 - HB3 MET 48 far 0 100 0 - 6.6-7.1 HB2 GLU 33 - HB3 MET 48 far 0 96 0 - 7.9-8.3 HG2 PRO 19 - HB3 MET 48 far 0 60 0 - 8.4-8.9 HB VAL 20 - HB3 MET 48 far 0 99 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2430 from cnoeabs.peaks (9.23, 2.53, 33.06 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + HG2 MET 48 OK 100 100 100 100 3.9-4.1 718=100, 719/1.8=90...(15) Violated in 0 structures by 0.00 A. Peak 2431 from cnoeabs.peaks (5.61, 2.53, 33.06 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 48 + HG2 MET 48 OK 100 100 100 100 3.8-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2432 from cnoeabs.peaks (1.79, 2.53, 33.06 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HB2 MET 48 + HG2 MET 48 OK 100 100 100 100 2.5-2.5 3.0=100 QE MET 11 - HG2 MET 48 far 0 71 0 - 7.0-9.1 HB2 LYS 65 - HG2 MET 48 far 0 99 0 - 7.3-7.5 HB2 GLU 37 - HG2 MET 48 far 0 78 0 - 7.6-9.1 HG3 GLU 37 - HG2 MET 48 far 0 99 0 - 8.5-10.5 HB3 GLU 33 - HG2 MET 48 far 0 81 0 - 8.5-8.8 QB ALA 74 - HG2 MET 48 far 0 87 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2433 from cnoeabs.peaks (1.75, 2.53, 33.06 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 48 + HG2 MET 48 OK 100 100 100 100 2.3-2.4 3.0=100 QE MET 11 - HG2 MET 48 far 0 89 0 - 7.0-9.1 HB3 LYS 65 - HG2 MET 48 far 0 90 0 - 7.3-7.7 QB ALA 74 - HG2 MET 48 far 0 73 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2434 from cnoeabs.peaks (2.53, 2.53, 33.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 48 + HG2 MET 48 OK 100 100 - 100 Peak 2435 from cnoeabs.peaks (2.35, 2.53, 33.06 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + HG2 MET 48 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2436 from cnoeabs.peaks (1.93, 2.53, 33.06 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * QE MET 48 + HG2 MET 48 OK 100 100 100 100 2.4-2.5 3.3=100 HB VAL 47 - HG2 MET 48 far 0 100 0 - 7.0-7.2 HB VAL 20 - HG2 MET 48 far 0 99 0 - 8.1-8.6 HB2 GLU 33 - HG2 MET 48 far 0 96 0 - 8.4-8.6 HG3 GLU 49 - HG2 MET 48 far 0 100 0 - 8.8-9.2 HG2 PRO 19 - HG2 MET 48 far 0 60 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2437 from cnoeabs.peaks (9.23, 2.35, 33.06 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + HG3 MET 48 OK 100 100 100 100 2.5-2.8 719=100, 718/1.8=82...(16) Violated in 0 structures by 0.00 A. Peak 2438 from cnoeabs.peaks (5.61, 2.35, 33.06 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 48 + HG3 MET 48 OK 100 100 100 100 3.1-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 2439 from cnoeabs.peaks (1.79, 2.35, 33.06 ppm; 3.42 A): 1 out of 8 assignments used, quality = 1.00: * HB2 MET 48 + HG3 MET 48 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 GLU 37 - HG3 MET 48 far 0 78 0 - 6.6-8.1 QE MET 11 - HG3 MET 48 far 0 71 0 - 7.3-9.4 HG3 GLU 37 - HG3 MET 48 far 0 99 0 - 7.8-9.5 HB2 LYS 65 - HG3 MET 48 far 0 99 0 - 7.9-8.4 HB3 GLU 33 - HG3 MET 48 far 0 81 0 - 8.9-9.1 QB ALA 74 - HG3 MET 48 far 0 87 0 - 9.3-9.8 HB2 LYS 44 - HG3 MET 48 far 0 81 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2440 from cnoeabs.peaks (1.75, 2.35, 33.06 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 48 + HG3 MET 48 OK 100 100 100 100 2.5-2.5 3.0=100 QE MET 11 - HG3 MET 48 far 0 89 0 - 7.3-9.4 HB3 LYS 65 - HG3 MET 48 far 0 90 0 - 8.2-8.8 QB ALA 74 - HG3 MET 48 far 0 73 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2441 from cnoeabs.peaks (2.53, 2.35, 33.06 ppm; 2.69 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + HG3 MET 48 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 46 - HG3 MET 48 far 0 81 0 - 4.3-5.1 HB2 TYR 32 - HG3 MET 48 far 0 90 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 2442 from cnoeabs.peaks (2.35, 2.35, 33.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + HG3 MET 48 OK 100 100 - 100 Peak 2443 from cnoeabs.peaks (1.93, 2.35, 33.06 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * QE MET 48 + HG3 MET 48 OK 100 100 100 100 3.4-3.4 3.3=100 HB VAL 47 - HG3 MET 48 far 0 100 0 - 5.3-5.5 HB2 GLU 33 - HG3 MET 48 far 0 96 0 - 8.4-8.8 HG3 GLU 49 - HG3 MET 48 far 0 100 0 - 8.6-9.0 HB VAL 20 - HG3 MET 48 far 0 99 0 - 9.6-10.2 HG2 PRO 19 - HG3 MET 48 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2444 from cnoeabs.peaks (9.23, 1.93, 17.04 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + QE MET 48 OK 100 100 100 100 4.9-5.1 717/2447=89, 3.0/2445=87...(12) Violated in 0 structures by 0.00 A. Peak 2445 from cnoeabs.peaks (5.61, 1.93, 17.04 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 48 + QE MET 48 OK 100 100 100 100 3.5-3.6 2415=95, 3.0/2446=69...(21) Violated in 0 structures by 0.00 A. Peak 2446 from cnoeabs.peaks (1.79, 1.93, 17.04 ppm; 3.33 A): 1 out of 9 assignments used, quality = 1.00: * HB2 MET 48 + QE MET 48 OK 100 100 100 100 2.0-2.3 2422=69, 3.0/2448=58...(17) HB3 GLU 33 - QE MET 48 far 0 81 0 - 5.3-5.5 HB2 GLU 37 - QE MET 48 far 0 78 0 - 6.4-7.3 HG3 GLU 37 - QE MET 48 far 0 99 0 - 6.6-8.5 HB2 LYS 65 - QE MET 48 far 0 99 0 - 7.0-7.4 QE MET 11 - QE MET 48 far 0 71 0 - 7.7-9.3 HB2 LYS 31 - QE MET 48 far 0 99 0 - 8.2-8.4 QB ALA 74 - QE MET 48 far 0 87 0 - 9.1-9.4 HB2 LYS 44 - QE MET 48 far 0 81 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2447 from cnoeabs.peaks (1.75, 1.93, 17.04 ppm; 3.48 A increased from 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 48 + QE MET 48 OK 100 100 100 100 3.3-3.5 2429=77, 1.8/2422=64...(17) HB3 LYS 65 - QE MET 48 far 0 90 0 - 7.1-7.5 QE MET 11 - QE MET 48 far 0 89 0 - 7.7-9.3 QB ALA 74 - QE MET 48 far 0 73 0 - 9.1-9.4 Violated in 3 structures by 0.00 A. Peak 2448 from cnoeabs.peaks (2.53, 1.93, 17.04 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.99: * HG2 MET 48 + QE MET 48 OK 99 100 100 99 2.4-2.5 3.3=70, 3.0/2446=41...(21) HB2 TYR 32 - QE MET 48 far 0 90 0 - 3.9-4.1 HB3 PHE 46 - QE MET 48 far 0 81 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 2449 from cnoeabs.peaks (2.35, 1.93, 17.04 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + QE MET 48 OK 100 100 100 100 3.4-3.4 3.3=100 Violated in 0 structures by 0.00 A. Peak 2450 from cnoeabs.peaks (1.93, 1.93, 17.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 48 + QE MET 48 OK 100 100 - 100 Peak 2451 from cnoeabs.peaks (9.43, 5.67, 54.09 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HA GLU 49 OK 100 100 100 100 2.9-2.9 3.0=100 H GLU 33 - HA GLU 49 far 0 97 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 2452 from cnoeabs.peaks (5.67, 5.67, 54.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HA GLU 49 OK 100 100 - 100 Peak 2453 from cnoeabs.peaks (1.84, 5.67, 54.09 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 49 + HA GLU 49 OK 100 100 100 100 3.0-3.0 3.0=100 HB ILE 35 - HA GLU 49 far 0 63 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 2454 from cnoeabs.peaks (2.02, 5.67, 54.09 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 49 + HA GLU 49 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.4-3.5 3.7=80, 3966/211=46...(20) HB2 LEU 34 - HA GLU 49 far 0 76 0 - 8.7-9.5 HB2 GLN 55 - HA GLU 49 far 0 85 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2455 from cnoeabs.peaks (2.02, 5.67, 54.09 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 49 + HA GLU 49 OK 100 100 100 100 2.5-2.6 3.0=100 * HG2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.4-3.5 3.7=80, 3966/211=46...(20) HE3 LYS 68 - HA GLU 49 far 0 60 0 - 8.0-9.5 HB2 LEU 34 - HA GLU 49 far 0 81 0 - 8.7-9.5 HB2 GLN 55 - HA GLU 49 far 0 81 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2456 from cnoeabs.peaks (1.93, 5.67, 54.09 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + HA GLU 49 OK 100 100 100 100 2.4-3.0 3.7=100 QE MET 48 - HA GLU 49 far 0 100 0 - 5.9-6.1 HB2 GLU 33 - HA GLU 49 far 0 90 0 - 7.4-7.7 HB VAL 47 - HA GLU 49 far 0 100 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 2457 from cnoeabs.peaks (9.43, 1.84, 35.84 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.9-3.1 3.7=100 H GLU 33 + HB2 GLU 49 OK 52 97 100 53 3.7-3.8 4717/4963=21, 210/212=20...(4) Violated in 0 structures by 0.00 A. Peak 2458 from cnoeabs.peaks (5.67, 1.84, 35.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HB2 GLU 49 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2459 from cnoeabs.peaks (1.84, 1.84, 35.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 49 + HB2 GLU 49 OK 100 100 - 100 Peak 2460 from cnoeabs.peaks (2.02, 1.84, 35.84 ppm; 2.87 A): 2 out of 3 assignments used, quality = 1.00: * HB3 GLU 49 + HB2 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 49 + HB2 GLU 49 OK 99 100 100 99 2.7-3.0 3.0=92, 3966/212=23...(14) HB2 LEU 34 - HB2 GLU 49 far 0 76 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 2461 from cnoeabs.peaks (2.02, 1.84, 35.84 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 49 + HB2 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 * HG2 GLU 49 + HB2 GLU 49 OK 99 100 100 99 2.7-3.0 3.0=92, 3966/212=23...(14) HB2 LEU 34 - HB2 GLU 49 far 0 81 0 - 7.7-8.0 HE3 LYS 68 - HB2 GLU 49 far 0 60 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2462 from cnoeabs.peaks (1.93, 1.84, 35.84 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + HB2 GLU 49 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 GLU 33 - HB2 GLU 49 far 0 90 0 - 4.9-5.4 QE MET 48 - HB2 GLU 49 far 0 100 0 - 5.9-6.1 HB VAL 47 - HB2 GLU 49 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2463 from cnoeabs.peaks (9.43, 2.02, 35.84 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB3 GLU 49 OK 100 100 100 100 3.2-3.3 3.7=100 H GLU 33 - HB3 GLU 49 far 0 97 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 2464 from cnoeabs.peaks (5.67, 2.02, 35.84 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.5-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2465 from cnoeabs.peaks (1.84, 2.02, 35.84 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 49 + HB3 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB ILE 35 - HB3 GLU 49 far 0 63 0 - 4.6-5.1 Violated in 0 structures by 0.00 A. Peak 2466 from cnoeabs.peaks (2.02, 2.02, 35.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 49 + HB3 GLU 49 OK 100 100 - 100 Peak 2467 from cnoeabs.peaks (2.02, 2.02, 35.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 49 + HB3 GLU 49 OK 100 100 - 100 Reference assignment not found: HG2 GLU 49 - HB3 GLU 49 Peak 2468 from cnoeabs.peaks (1.93, 2.02, 35.84 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + HB3 GLU 49 OK 100 100 100 100 2.7-3.0 3.0=100 QE MET 48 - HB3 GLU 49 far 0 100 0 - 6.2-6.5 HB2 GLU 33 - HB3 GLU 49 far 0 90 0 - 6.3-6.6 HB VAL 47 - HB3 GLU 49 far 0 100 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 2469 from cnoeabs.peaks (9.43, 2.02, 38.62 ppm; 5.34 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG2 GLU 49 OK 100 100 100 100 4.7-5.1 5.0=100 H GLU 33 - HG2 GLU 49 far 0 97 0 - 6.2-6.3 Violated in 0 structures by 0.00 A. Peak 2470 from cnoeabs.peaks (5.67, 2.02, 38.62 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.4-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 2471 from cnoeabs.peaks (1.84, 2.02, 38.62 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 49 + HG2 GLU 49 OK 100 100 100 100 2.7-3.0 3.0=100 HB ILE 35 - HG2 GLU 49 far 0 63 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 2472 from cnoeabs.peaks (2.02, 2.02, 38.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 49 + HG2 GLU 49 OK 100 100 - 100 Reference assignment not found: HB3 GLU 49 - HG2 GLU 49 Peak 2473 from cnoeabs.peaks (2.02, 2.02, 38.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 49 + HG2 GLU 49 OK 100 100 - 100 Peak 2474 from cnoeabs.peaks (1.93, 2.02, 38.62 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 49 + HG2 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 33 - HG2 GLU 49 far 0 90 0 - 7.4-8.4 QE MET 48 - HG2 GLU 49 far 0 100 0 - 7.7-8.1 HB VAL 47 - HG2 GLU 49 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2475 from cnoeabs.peaks (9.43, 1.93, 38.62 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG3 GLU 49 OK 100 100 100 100 4.5-4.7 5.0=90, 725/3.0=90...(13) H GLU 33 + HG3 GLU 49 OK 32 97 40 82 5.0-5.8 6062/4950=43, 210/215=28...(6) Violated in 0 structures by 0.00 A. Peak 2476 from cnoeabs.peaks (5.67, 1.93, 38.62 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.4-3.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 2477 from cnoeabs.peaks (1.84, 1.93, 38.62 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 49 + HG3 GLU 49 OK 100 100 100 100 2.4-2.9 3.0=100 HB ILE 35 - HG3 GLU 49 far 0 63 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 2478 from cnoeabs.peaks (2.02, 1.93, 38.62 ppm; 2.77 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 49 + HG3 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 * HB3 GLU 49 + HG3 GLU 49 OK 97 100 100 97 2.7-3.0 3.0=82, 3965/215=21...(16) HB2 GLN 55 - HG3 GLU 49 far 0 85 0 - 8.2-8.5 HG3 GLN 55 - HG3 GLU 49 far 0 83 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2479 from cnoeabs.peaks (2.02, 1.93, 38.62 ppm; 2.77 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 49 + HG3 GLU 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 49 + HG3 GLU 49 OK 97 100 100 97 2.7-3.0 3.0=82, 3965/215=21...(16) HB2 GLN 55 - HG3 GLU 49 far 0 81 0 - 8.2-8.5 HG3 GLN 55 - HG3 GLU 49 far 0 78 0 - 9.7-10.1 HE3 LYS 68 - HG3 GLU 49 far 0 60 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2480 from cnoeabs.peaks (1.93, 1.93, 38.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 49 + HG3 GLU 49 OK 100 100 - 100 Peak 2481 from cnoeabs.peaks (9.16, 4.75, 58.55 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 50 + HA VAL 50 OK 100 100 100 100 2.9-2.9 3.0=100 H ASP 53 - HA VAL 50 far 0 99 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 2482 from cnoeabs.peaks (4.75, 4.75, 58.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + HA VAL 50 OK 100 100 - 100 Peak 2483 from cnoeabs.peaks (1.32, 4.75, 58.55 ppm; 5.88 A): 2 out of 4 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 100 100 2.5-2.5 3.0=100 HG3 LYS 31 + HA VAL 50 OK 67 71 100 95 3.5-5.0 4.6/6125=53, ~4604=45...(8) HG3 LYS 91 - HA VAL 50 far 0 68 0 - 9.3-38.1 HG2 LYS 91 - HA VAL 50 far 0 68 0 - 9.6-36.5 Violated in 0 structures by 0.00 A. Peak 2484 from cnoeabs.peaks (0.70, 4.75, 58.55 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + HA VAL 50 OK 100 100 100 100 3.2-3.2 3.2=100 QD2 LEU 76 - HA VAL 50 far 0 85 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2485 from cnoeabs.peaks (0.26, 4.75, 58.55 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + HA VAL 50 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2486 from cnoeabs.peaks (9.16, 1.32, 35.93 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 50 + HB VAL 50 OK 100 100 100 100 3.2-3.3 4.0=100 H ASP 53 - HB VAL 50 far 0 99 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 2487 from cnoeabs.peaks (4.75, 1.32, 35.93 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + HB VAL 50 OK 100 100 100 100 2.5-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2488 from cnoeabs.peaks (1.32, 1.32, 35.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 50 + HB VAL 50 OK 100 100 - 100 Peak 2489 from cnoeabs.peaks (0.70, 1.32, 35.93 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 76 - HB VAL 50 far 0 85 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2490 from cnoeabs.peaks (0.26, 1.32, 35.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + HB VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from cnoeabs.peaks (9.16, 0.70, 18.31 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.2-2.3 730=100, 729/2.1=47...(20) H ASP 53 - QG1 VAL 50 far 0 99 0 - 6.6-6.8 HE ARG 27 - QG1 VAL 50 far 0 65 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2492 from cnoeabs.peaks (4.75, 0.70, 18.31 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + QG1 VAL 50 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2493 from cnoeabs.peaks (1.32, 0.70, 18.31 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 31 - QG1 VAL 50 far 0 71 0 - 6.0-7.2 HG3 LYS 91 - QG1 VAL 50 far 0 68 0 - 6.3-29.7 HG2 LYS 91 - QG1 VAL 50 far 0 68 0 - 6.9-28.3 QB ALA 60 - QG1 VAL 50 far 0 92 0 - 8.7-8.9 HB2 LYS 26 - QG1 VAL 50 far 0 90 0 - 9.2-9.6 QB ALA 86 - QG1 VAL 50 far 0 90 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 2494 from cnoeabs.peaks (0.70, 0.70, 18.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 50 + QG1 VAL 50 OK 100 100 - 100 Peak 2495 from cnoeabs.peaks (0.26, 0.70, 18.31 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + QG1 VAL 50 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2496 from cnoeabs.peaks (9.16, 0.26, 21.31 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 50 + QG2 VAL 50 OK 100 100 100 100 4.0-4.0 4.0=100 H ASP 53 - QG2 VAL 50 far 0 99 0 - 5.7-5.8 HE ARG 27 - QG2 VAL 50 far 0 65 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 2497 from cnoeabs.peaks (4.75, 0.26, 21.31 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 2498 from cnoeabs.peaks (1.32, 0.26, 21.31 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 31 - QG2 VAL 50 far 0 71 0 - 4.2-5.4 HG3 LYS 91 - QG2 VAL 50 far 0 68 0 - 8.6-29.3 HB2 LYS 26 - QG2 VAL 50 far 0 90 0 - 8.8-9.3 HG2 LYS 91 - QG2 VAL 50 far 0 68 0 - 9.2-28.0 Violated in 0 structures by 0.00 A. Peak 2499 from cnoeabs.peaks (0.70, 0.26, 21.31 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 50 + QG2 VAL 50 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 76 - QG2 VAL 50 far 0 85 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 2500 from cnoeabs.peaks (0.26, 0.26, 21.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 50 + QG2 VAL 50 OK 100 100 - 100 Peak 2501 from cnoeabs.peaks (8.06, 5.29, 53.99 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + HA GLU 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2502 from cnoeabs.peaks (5.29, 5.29, 53.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 51 + HA GLU 51 OK 100 100 - 100 Peak 2503 from cnoeabs.peaks (1.97, 5.29, 53.99 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 51 + HA GLU 51 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 GLN 58 - HA GLU 51 far 0 99 0 - 9.1-9.4 HB2 LYS 78 - HA GLU 51 far 0 68 0 - 9.8-10.2 HB2 GLU 33 - HA GLU 51 far 0 71 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2504 from cnoeabs.peaks (1.68, 5.29, 53.99 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 51 + HA GLU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 30 - HA GLU 51 far 0 99 0 - 5.7-7.7 HB3 LYS 31 - HA GLU 51 far 0 89 0 - 5.7-7.6 HD3 LYS 31 - HA GLU 51 far 0 97 0 - 6.1-9.0 HD2 LYS 31 - HA GLU 51 far 0 96 0 - 7.2-9.1 HB3 ARG 27 - HA GLU 51 far 0 92 0 - 8.2-8.7 HG2 LYS 78 - HA GLU 51 far 0 87 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2505 from cnoeabs.peaks (1.81, 5.29, 53.99 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 51 + HA GLU 51 OK 100 100 100 100 2.8-2.9 3.9=69, 1.8/2520=34...(27) * HG2 GLU 51 + HA GLU 51 OK 99 100 100 99 3.2-3.3 3.9=69, 1.8/2526=34...(27) HB2 LYS 31 - HA GLU 51 far 0 81 0 - 5.5-7.6 HB3 GLU 33 - HA GLU 51 far 0 99 0 - 8.4-9.1 HD3 LYS 78 - HA GLU 51 far 0 73 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2506 from cnoeabs.peaks (1.81, 5.29, 53.99 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 51 + HA GLU 51 OK 100 100 100 100 2.8-2.9 3.9=69, 1.8/2520=34...(27) HG2 GLU 51 + HA GLU 51 OK 99 100 100 99 3.2-3.3 3.9=69, 1.8/2526=34...(27) HB2 LYS 31 - HA GLU 51 far 0 78 0 - 5.5-7.6 HB3 GLU 33 - HA GLU 51 far 0 99 0 - 8.4-9.1 HD3 LYS 78 - HA GLU 51 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2507 from cnoeabs.peaks (8.06, 1.97, 31.04 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + HB2 GLU 51 OK 100 100 100 100 3.1-3.1 734=100, 735/1.8=75...(12) Violated in 0 structures by 0.00 A. Peak 2508 from cnoeabs.peaks (5.29, 1.97, 31.04 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 2509 from cnoeabs.peaks (1.97, 1.97, 31.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 51 + HB2 GLU 51 OK 100 100 - 100 Peak 2510 from cnoeabs.peaks (1.68, 1.97, 31.04 ppm; 2.83 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 51 + HB2 GLU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 31 - HB2 GLU 51 far 0 97 0 - 4.4-8.1 HB3 LYS 31 - HB2 GLU 51 far 0 89 0 - 4.8-6.6 HD2 LYS 31 - HB2 GLU 51 far 0 96 0 - 5.5-8.0 HB2 LEU 30 - HB2 GLU 51 far 0 99 0 - 6.8-8.4 HB3 ARG 27 - HB2 GLU 51 far 0 92 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2511 from cnoeabs.peaks (1.81, 1.97, 31.04 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.4-2.4 3.0=97, 1.8/2521=33...(18) * HG2 GLU 51 + HB2 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=97, 1.8/2527=33...(17) HB2 LYS 31 - HB2 GLU 51 far 0 81 0 - 4.5-6.7 HB3 GLU 33 - HB2 GLU 51 far 0 99 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 2512 from cnoeabs.peaks (1.81, 1.97, 31.04 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.4-2.4 3.0=97, 1.8/2521=33...(18) HG2 GLU 51 + HB2 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=97, 1.8/2527=33...(17) HB2 LYS 31 - HB2 GLU 51 far 0 78 0 - 4.5-6.7 HB3 GLU 33 - HB2 GLU 51 far 0 99 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 2513 from cnoeabs.peaks (8.06, 1.68, 31.04 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.3-2.4 3.9=92, 734/1.8=87...(12) Violated in 0 structures by 0.00 A. Peak 2514 from cnoeabs.peaks (5.29, 1.68, 31.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 51 + HB3 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2515 from cnoeabs.peaks (1.97, 1.68, 31.04 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 51 + HB3 GLU 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 33 - HB3 GLU 51 far 0 71 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 2516 from cnoeabs.peaks (1.68, 1.68, 31.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 51 + HB3 GLU 51 OK 100 100 - 100 Peak 2517 from cnoeabs.peaks (1.81, 1.68, 31.04 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLU 51 + HB3 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 31 - HB3 GLU 51 lone 7 81 70 13 3.0-5.1 4604/5068=8, 736/735=4 HB3 GLU 33 - HB3 GLU 51 far 0 99 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 2518 from cnoeabs.peaks (1.81, 1.68, 31.04 ppm; 3.01 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.4-2.5 3.0=100 * HG3 GLU 51 + HB3 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LYS 31 - HB3 GLU 51 lone 7 78 70 13 3.0-5.1 4604/5068=7, 736/735=4 HB3 GLU 33 - HB3 GLU 51 far 0 99 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (8.06, 1.81, 36.41 ppm; 4.37 A increased from 3.89 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 51 + HG2 GLU 51 OK 100 100 100 100 4.1-4.2 734/3.0=81, 735/3.0=74...(16) H GLU 51 + HG3 GLU 51 OK 100 100 100 100 4.6-4.7 734/3.0=81, 735/3.0=74...(16) Violated in 0 structures by 0.00 A. Peak 2520 from cnoeabs.peaks (5.29, 1.81, 36.41 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: HA GLU 51 + HG3 GLU 51 OK 100 100 100 100 2.8-2.9 3.9=80, 2505/1.8=38...(27) * HA GLU 51 + HG2 GLU 51 OK 100 100 100 100 3.2-3.3 3.9=80, 2506/1.8=39...(27) Violated in 0 structures by 0.00 A. Peak 2521 from cnoeabs.peaks (1.97, 1.81, 36.41 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: HB2 GLU 51 + HG3 GLU 51 OK 99 100 100 99 2.4-2.4 3.0=99 * HB2 GLU 51 + HG2 GLU 51 OK 99 100 100 99 3.0-3.0 3.0=99 Violated in 0 structures by 0.00 A. Peak 2522 from cnoeabs.peaks (1.68, 1.81, 36.41 ppm; 3.11 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLU 51 + HG2 GLU 51 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 GLU 51 + HG3 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 31 - HG2 GLU 51 far 0 89 0 - 4.9-6.7 HD3 LYS 31 - HG2 GLU 51 far 0 97 0 - 5.6-8.9 HB2 LEU 30 - HG2 GLU 51 far 0 99 0 - 5.9-7.3 HB3 LYS 31 - HG3 GLU 51 far 0 89 0 - 6.1-7.9 HD3 LYS 31 - HG3 GLU 51 far 0 97 0 - 6.2-9.9 HB2 LEU 30 - HG3 GLU 51 far 0 99 0 - 7.1-8.8 HD2 LYS 31 - HG2 GLU 51 far 0 96 0 - 7.2-9.2 HB3 ARG 27 - HG2 GLU 51 far 0 92 0 - 7.4-7.8 HD2 LYS 31 - HG3 GLU 51 far 0 96 0 - 7.5-10.0 HB3 ARG 27 - HG3 GLU 51 far 0 92 0 - 8.7-9.1 HG3 ARG 28 - HG2 GLU 51 far 0 81 0 - 8.9-11.8 HG2 ARG 28 - HG2 GLU 51 far 0 76 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 2523 from cnoeabs.peaks (1.81, 1.81, 36.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 51 + HG2 GLU 51 OK 100 100 - 100 HG3 GLU 51 + HG3 GLU 51 OK 100 100 - 100 Peak 2524 from cnoeabs.peaks (1.81, 1.81, 36.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 51 + HG3 GLU 51 OK 100 100 - 100 HG2 GLU 51 + HG2 GLU 51 OK 100 100 - 100 Reference assignment not found: HG3 GLU 51 - HG2 GLU 51 Peak 2525 from cnoeabs.peaks (8.06, 1.81, 36.41 ppm; 4.37 A increased from 3.89 A): 2 out of 2 assignments used, quality = 1.00: H GLU 51 + HG2 GLU 51 OK 100 100 100 100 4.1-4.2 734/3.0=81, 735/3.0=74...(16) * H GLU 51 + HG3 GLU 51 OK 100 100 100 100 4.6-4.7 734/3.0=81, 735/3.0=74...(16) Violated in 0 structures by 0.00 A. Peak 2526 from cnoeabs.peaks (5.29, 1.81, 36.41 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 51 + HG3 GLU 51 OK 100 100 100 100 2.8-2.9 3.9=80, 2505/1.8=38...(27) HA GLU 51 + HG2 GLU 51 OK 100 100 100 100 3.2-3.3 3.9=80, 2506/1.8=39...(27) Violated in 0 structures by 0.00 A. Peak 2527 from cnoeabs.peaks (1.97, 1.81, 36.41 ppm; 2.96 A): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 51 + HG3 GLU 51 OK 99 100 100 99 2.4-2.4 3.0=99 HB2 GLU 51 + HG2 GLU 51 OK 99 100 100 99 3.0-3.0 3.0=99 Violated in 0 structures by 0.00 A. Peak 2528 from cnoeabs.peaks (1.68, 1.81, 36.41 ppm; 3.11 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLU 51 + HG2 GLU 51 OK 100 100 100 100 2.4-2.5 3.0=100 * HB3 GLU 51 + HG3 GLU 51 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 31 - HG2 GLU 51 far 0 89 0 - 4.9-6.7 HD3 LYS 31 - HG2 GLU 51 far 0 97 0 - 5.6-8.9 HB2 LEU 30 - HG2 GLU 51 far 0 99 0 - 5.9-7.3 HB3 LYS 31 - HG3 GLU 51 far 0 89 0 - 6.1-7.9 HD3 LYS 31 - HG3 GLU 51 far 0 97 0 - 6.2-9.9 HB2 LEU 30 - HG3 GLU 51 far 0 99 0 - 7.1-8.8 HD2 LYS 31 - HG2 GLU 51 far 0 96 0 - 7.2-9.2 HB3 ARG 27 - HG2 GLU 51 far 0 92 0 - 7.4-7.8 HD2 LYS 31 - HG3 GLU 51 far 0 96 0 - 7.5-10.0 HB3 ARG 27 - HG3 GLU 51 far 0 92 0 - 8.7-9.1 HG3 ARG 28 - HG2 GLU 51 far 0 81 0 - 8.9-11.8 HG2 ARG 28 - HG2 GLU 51 far 0 76 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 2529 from cnoeabs.peaks (1.81, 1.81, 36.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 51 + HG3 GLU 51 OK 100 100 - 100 HG2 GLU 51 + HG2 GLU 51 OK 100 100 - 100 Reference assignment not found: HG2 GLU 51 - HG3 GLU 51 Peak 2530 from cnoeabs.peaks (1.81, 1.81, 36.41 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 51 + HG3 GLU 51 OK 100 100 - 100 HG2 GLU 51 + HG2 GLU 51 OK 100 100 - 100 Peak 2531 from cnoeabs.peaks (9.38, 4.27, 60.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + HA VAL 52 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2532 from cnoeabs.peaks (4.27, 4.27, 60.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 52 + HA VAL 52 OK 100 100 - 100 Peak 2533 from cnoeabs.peaks (2.16, 4.27, 60.84 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 52 + HA VAL 52 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLN 55 - HA VAL 52 far 0 100 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 2534 from cnoeabs.peaks (0.94, 4.27, 60.84 ppm; 2.88 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 52 + HA VAL 52 OK 97 100 100 97 2.2-2.3 3.2=73, 230/228=46...(15) QG2 VAL 52 + HA VAL 52 OK 96 100 100 97 2.3-2.4 3.2=73, 2.1/2542=31...(16) Violated in 0 structures by 0.00 A. Peak 2535 from cnoeabs.peaks (0.94, 4.27, 60.84 ppm; 2.88 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 52 + HA VAL 52 OK 97 100 100 97 2.3-2.4 3.2=73, 2.1/2542=31...(16) QG1 VAL 52 + HA VAL 52 OK 97 100 100 97 2.2-2.3 3.2=73, 231/228=46...(16) QD2 LEU 23 - HA VAL 52 far 0 68 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 2536 from cnoeabs.peaks (9.38, 2.16, 33.84 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 52 + HB VAL 52 OK 100 100 100 100 2.5-2.7 4.0=100 H VAL 52 - HG2 GLN 55 far 0 98 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 2537 from cnoeabs.peaks (4.27, 2.16, 33.84 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 52 + HB VAL 52 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 52 - HG2 GLN 55 far 0 98 0 - 7.0-7.9 HA LYS 78 - HB VAL 52 far 0 92 0 - 8.9-9.2 HA LYS 78 - HG2 GLN 55 far 0 87 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2538 from cnoeabs.peaks (2.16, 2.16, 33.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 52 + HB VAL 52 OK 100 100 - 100 HG2 GLN 55 + HG2 GLN 55 OK 97 97 - 100 Peak 2539 from cnoeabs.peaks (0.94, 2.16, 33.84 ppm; 2.88 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 52 + HB VAL 52 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 52 + HB VAL 52 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 52 - HG2 GLN 55 far 0 98 0 - 5.8-6.6 QG2 VAL 52 - HG2 GLN 55 far 0 97 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2540 from cnoeabs.peaks (0.94, 2.16, 33.84 ppm; 2.88 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 52 + HB VAL 52 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 52 + HB VAL 52 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 23 - HB VAL 52 far 0 68 0 - 4.0-4.6 QG1 VAL 52 - HG2 GLN 55 far 0 97 0 - 5.8-6.6 QG2 VAL 52 - HG2 GLN 55 far 0 98 0 - 6.5-7.3 QD2 LEU 23 - HG2 GLN 55 far 0 63 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2541 from cnoeabs.peaks (9.38, 0.94, 22.15 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 52 + QG1 VAL 52 OK 99 100 100 99 3.8-3.8 4.0=72, 740/2.1=68...(13) H VAL 52 + QG2 VAL 52 OK 97 98 100 100 2.5-2.7 4.0=72, 740/2.1=68...(18) Violated in 0 structures by 0.00 A. Peak 2542 from cnoeabs.peaks (4.27, 0.94, 22.15 ppm; 2.88 A): 2 out of 7 assignments used, quality = 1.00: * HA VAL 52 + QG1 VAL 52 OK 97 100 100 97 2.2-2.3 3.2=73, 228/230=46...(16) HA VAL 52 + QG2 VAL 52 OK 94 98 100 97 2.3-2.4 3.2=73, 2534/2.1=30...(16) HA LYS 78 - QG1 VAL 52 far 0 92 0 - 8.2-8.4 HA LEU 87 - QG1 VAL 52 far 0 63 0 - 8.3-21.0 HA LYS 78 - QG2 VAL 52 far 0 87 0 - 8.3-8.9 HA LEU 85 - QG1 VAL 52 far 0 96 0 - 8.4-17.3 HA ALA 86 - QG1 VAL 52 far 0 83 0 - 8.8-20.8 Violated in 0 structures by 0.00 A. Peak 2543 from cnoeabs.peaks (2.16, 0.94, 22.15 ppm; 2.74 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 52 + QG1 VAL 52 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 52 + QG2 VAL 52 OK 98 98 100 100 2.1-2.1 2.1=100 HG2 GLN 55 - QG1 VAL 52 far 0 100 0 - 5.8-6.6 HG2 GLN 55 - QG2 VAL 52 far 0 97 0 - 6.5-7.3 HB3 MET 21 - QG2 VAL 52 far 0 91 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2544 from cnoeabs.peaks (0.94, 0.94, 22.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 52 + QG1 VAL 52 OK 100 100 - 100 QG2 VAL 52 + QG2 VAL 52 OK 97 97 - 100 Peak 2545 from cnoeabs.peaks (0.94, 0.94, 22.15 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG1 VAL 52 + QG1 VAL 52 OK 100 100 - 100 QG2 VAL 52 + QG2 VAL 52 OK 98 98 - 100 Reference assignment not found: QG2 VAL 52 - QG1 VAL 52 Peak 2546 from cnoeabs.peaks (9.38, 0.94, 22.04 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 52 + QG2 VAL 52 OK 100 100 100 100 2.5-2.7 4.0=72, 740/2.1=68...(18) H VAL 52 + QG1 VAL 52 OK 97 98 100 99 3.8-3.8 4.0=72, 740/2.1=68...(13) Violated in 0 structures by 0.00 A. Peak 2547 from cnoeabs.peaks (4.27, 0.94, 22.04 ppm; 2.88 A): 2 out of 7 assignments used, quality = 1.00: * HA VAL 52 + QG2 VAL 52 OK 97 100 100 97 2.3-2.4 3.2=73, 2534/2.1=30...(16) HA VAL 52 + QG1 VAL 52 OK 95 98 100 97 2.2-2.3 3.2=73, 228/231=46...(16) HA LYS 78 - QG1 VAL 52 far 0 87 0 - 8.2-8.4 HA LEU 87 - QG1 VAL 52 far 0 58 0 - 8.3-21.0 HA LYS 78 - QG2 VAL 52 far 0 92 0 - 8.3-8.9 HA LEU 85 - QG1 VAL 52 far 0 91 0 - 8.4-17.3 HA ALA 86 - QG1 VAL 52 far 0 78 0 - 8.8-20.8 Violated in 0 structures by 0.00 A. Peak 2548 from cnoeabs.peaks (2.16, 0.94, 22.04 ppm; 2.74 A): 2 out of 5 assignments used, quality = 1.00: * HB VAL 52 + QG2 VAL 52 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 52 + QG1 VAL 52 OK 98 98 100 100 2.1-2.1 2.1=100 HG2 GLN 55 - QG1 VAL 52 far 0 97 0 - 5.8-6.6 HG2 GLN 55 - QG2 VAL 52 far 0 100 0 - 6.5-7.3 HB3 MET 21 - QG2 VAL 52 far 0 96 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2549 from cnoeabs.peaks (0.94, 0.94, 22.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 52 + QG2 VAL 52 OK 100 100 - 100 QG1 VAL 52 + QG1 VAL 52 OK 98 98 - 100 Reference assignment not found: QG1 VAL 52 - QG2 VAL 52 Peak 2550 from cnoeabs.peaks (0.94, 0.94, 22.04 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 52 + QG2 VAL 52 OK 100 100 - 100 QG1 VAL 52 + QG1 VAL 52 OK 97 97 - 100 Peak 2551 from cnoeabs.peaks (9.15, 4.24, 54.76 ppm; 2.90 A): 1 out of 7 assignments used, quality = 1.00: * H ASP 53 + HA ASP 53 OK 100 100 100 100 2.3-2.3 744=100, 985/233=36...(9) HE ARG 27 - HA ASP 53 poor 10 85 55 21 3.0-4.5 2559/3.0=9, 2555/3.0=8, ~4535=5 H ASP 53 - HA LEU 30 far 0 86 0 - 4.2-4.4 HE ARG 27 - HA LEU 30 far 0 67 0 - 6.8-8.4 HE ARG 27 - HA LEU 87 far 0 67 0 - 7.2-27.6 H VAL 50 - HA LEU 30 far 0 83 0 - 7.5-7.9 HE ARG 27 - HA LEU 85 far 0 59 0 - 8.7-22.9 Violated in 0 structures by 0.00 A. Peak 2552 from cnoeabs.peaks (4.24, 4.24, 54.76 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA ASP 53 + HA ASP 53 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 85 85 - 100 HA LEU 30 + HA LEU 30 OK 78 78 - 100 HA LEU 85 + HA LEU 85 OK 53 53 - 100 Peak 2553 from cnoeabs.peaks (2.90, 4.24, 54.76 ppm; 3.18 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ASP 53 + HA ASP 53 OK 100 100 100 100 2.2-2.8 3.0=100 HE2 LYS 14 - HA LEU 85 far 0 64 0 - 5.0-17.3 HB3 PHE 80 - HA LEU 85 far 0 68 0 - 5.5-14.8 HE3 LYS 14 - HA LEU 85 far 0 68 0 - 6.1-16.5 HB2 ASP 53 - HA LEU 30 far 0 86 0 - 7.0-8.1 HE2 LYS 14 - HA LEU 87 far 0 73 0 - 8.3-22.3 HE3 LYS 14 - HA LEU 87 far 0 77 0 - 8.3-21.8 HB2 ASN 24 - HA LEU 30 far 0 54 0 - 8.6-9.2 HB2 ASP 53 - HA LEU 87 far 0 86 0 - 8.6-26.6 HB3 PHE 80 - HA LEU 87 far 0 77 0 - 9.3-20.7 Violated in 0 structures by 0.00 A. Peak 2554 from cnoeabs.peaks (2.78, 4.24, 54.76 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASP 53 + HA ASP 53 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 ASP 53 - HA LEU 30 far 0 86 0 - 7.2-8.2 HE3 LYS 56 - HA ASP 53 far 0 60 0 - 7.3-9.0 HE3 LYS 56 - HA LEU 30 far 0 45 0 - 7.6-9.2 HB3 PHE 57 - HA LEU 30 far 0 63 0 - 8.5-8.8 HB3 ASP 53 - HA LEU 87 far 0 86 0 - 9.5-27.2 Violated in 0 structures by 0.00 A. Peak 2555 from cnoeabs.peaks (9.15, 2.90, 38.14 ppm; 4.59 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 53 + HB2 ASP 53 OK 100 100 100 100 3.1-3.8 4.1=100 HE ARG 27 + HB2 ASP 53 OK 56 85 100 66 1.9-3.0 2559/1.8=31...(5) Violated in 0 structures by 0.00 A. Peak 2556 from cnoeabs.peaks (4.24, 2.90, 38.14 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 53 + HB2 ASP 53 OK 100 100 100 100 2.2-2.8 3.0=100 HA LEU 30 - HB2 ASP 53 far 0 96 0 - 7.0-8.1 HA LEU 30 - HB2 ASN 24 far 0 54 0 - 8.6-9.2 HA LEU 87 - HB2 ASP 53 far 0 99 0 - 8.6-26.6 Violated in 0 structures by 0.00 A. Peak 2557 from cnoeabs.peaks (2.90, 2.90, 38.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB2 ASP 53 OK 100 100 - 100 HB2 ASN 24 + HB2 ASN 24 OK 36 36 - 100 Peak 2558 from cnoeabs.peaks (2.78, 2.90, 38.14 ppm; 2.69 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 HE3 LYS 56 - HB2 ASP 53 far 0 60 0 - 8.5-10.1 HB3 PHE 57 - HB2 ASP 53 far 0 81 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2559 from cnoeabs.peaks (9.15, 2.78, 38.14 ppm; 4.54 A): 2 out of 2 assignments used, quality = 1.00: * H ASP 53 + HB3 ASP 53 OK 100 100 100 100 3.2-4.0 4.1=100 HE ARG 27 + HB3 ASP 53 OK 62 85 100 73 2.6-4.2 6004/5141=41...(5) Violated in 0 structures by 0.00 A. Peak 2560 from cnoeabs.peaks (4.24, 2.78, 38.14 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 53 + HB3 ASP 53 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 30 - HB3 ASP 53 far 0 96 0 - 7.2-8.2 HA LEU 87 - HB3 ASP 53 far 0 99 0 - 9.5-27.2 Violated in 0 structures by 0.00 A. Peak 2561 from cnoeabs.peaks (2.90, 2.78, 38.14 ppm; 2.71 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 53 + HB3 ASP 53 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2562 from cnoeabs.peaks (2.78, 2.78, 38.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 53 + HB3 ASP 53 OK 100 100 - 100 Peak 2563 from cnoeabs.peaks (8.78, 3.64, 45.16 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 54 + HA2 GLY 54 OK 100 100 100 100 2.4-2.5 3.0=100 H PHE 57 - HA2 GLY 54 far 0 90 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 2564 from cnoeabs.peaks (3.64, 3.64, 45.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 54 + HA2 GLY 54 OK 100 100 - 100 Peak 2565 from cnoeabs.peaks (4.07, 3.64, 45.16 ppm; 2.69 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 54 + HA2 GLY 54 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2566 from cnoeabs.peaks (8.78, 4.07, 45.16 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 54 + HA3 GLY 54 OK 100 100 100 100 3.0-3.0 3.0=100 H PHE 57 - HA3 GLY 54 far 0 90 0 - 8.9-9.0 Violated in 0 structures by 0.00 A. Peak 2567 from cnoeabs.peaks (3.64, 4.07, 45.16 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 54 + HA3 GLY 54 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 66 - HA3 GLY 61 far 0 58 0 - 4.6-6.1 Violated in 0 structures by 0.00 A. Peak 2568 from cnoeabs.peaks (4.07, 4.07, 45.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 54 + HA3 GLY 54 OK 100 100 - 100 HA3 GLY 61 + HA3 GLY 61 OK 93 93 - 100 Peak 2569 from cnoeabs.peaks (8.02, 4.42, 54.02 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HA GLN 55 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2570 from cnoeabs.peaks (4.42, 4.42, 54.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 55 + HA GLN 55 OK 100 100 - 100 Peak 2571 from cnoeabs.peaks (2.04, 4.42, 54.02 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLN 55 + HA GLN 55 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 55 + HA GLN 55 OK 98 100 100 98 2.7-3.1 2602=58, 1.8/2573=50...(15) HA ALA 75 - HA GLN 55 far 0 92 0 - 7.4-7.7 HG2 GLU 49 - HA GLN 55 far 0 81 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 2572 from cnoeabs.peaks (1.75, 4.42, 54.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 55 + HA GLN 55 OK 100 100 100 100 2.4-2.6 3.0=100 QB ALA 74 - HA GLN 55 far 0 68 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2573 from cnoeabs.peaks (2.17, 4.42, 54.02 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 55 + HA GLN 55 OK 100 100 100 100 2.6-2.8 3.8=100 HB VAL 52 - HA GLN 55 far 0 100 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2574 from cnoeabs.peaks (2.04, 4.42, 54.02 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLN 55 + HA GLN 55 OK 100 100 100 100 3.0-3.0 3.0=100 * HG3 GLN 55 + HA GLN 55 OK 98 100 100 98 2.7-3.1 2602=58, 1.8/2573=50...(15) HA ALA 75 - HA GLN 55 far 0 93 0 - 7.4-7.7 HG2 GLU 49 - HA GLN 55 far 0 78 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 2577 from cnoeabs.peaks (8.02, 2.04, 31.63 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HB2 GLN 55 OK 100 100 100 100 2.3-2.6 752=100, 753/1.8=79...(17) Violated in 0 structures by 0.00 A. Peak 2578 from cnoeabs.peaks (4.42, 2.04, 31.63 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 55 + HB2 GLN 55 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2579 from cnoeabs.peaks (2.04, 2.04, 31.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 55 + HB2 GLN 55 OK 100 100 - 100 HB2 MET 21 + HB2 MET 21 OK 28 28 - 100 Peak 2580 from cnoeabs.peaks (1.75, 2.04, 31.63 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 55 + HB2 GLN 55 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 74 - HB2 GLN 55 far 0 68 0 - 6.4-7.3 HB2 LYS 17 - HB2 MET 21 far 0 21 0 - 6.6-8.8 HB2 ARG 27 - HB2 GLN 55 far 0 68 0 - 8.3-8.8 QE MET 11 - HB2 MET 21 far 0 30 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2581 from cnoeabs.peaks (2.17, 2.04, 31.63 ppm; 3.12 A): 3 out of 3 assignments used, quality = 1.00: * HG2 GLN 55 + HB2 GLN 55 OK 100 100 100 100 2.6-3.0 2.9=100 HB VAL 52 + HB2 GLN 55 OK 60 100 80 76 3.4-4.0 4658/5186=30...(10) HB3 MET 21 + HB2 MET 21 OK 33 33 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2582 from cnoeabs.peaks (2.04, 2.04, 31.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 GLN 55 + HB2 GLN 55 OK 100 100 - 100 HB2 MET 21 + HB2 MET 21 OK 29 29 - 100 Reference assignment not found: HG3 GLN 55 - HB2 GLN 55 Peak 2583 from cnoeabs.peaks (6.80, 2.04, 31.63 ppm; 6.07 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 55 + HB2 GLN 55 OK 100 100 100 100 3.3-4.3 4.5=100 QD TYR 32 - HB2 MET 21 far 0 27 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2584 from cnoeabs.peaks (7.54, 2.04, 31.63 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 55 + HB2 GLN 55 OK 100 100 100 100 2.2-3.9 4.5=100 Violated in 0 structures by 0.00 A. Peak 2585 from cnoeabs.peaks (8.02, 1.75, 31.63 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HB3 GLN 55 OK 100 100 100 100 3.6-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 2586 from cnoeabs.peaks (4.42, 1.75, 31.63 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 55 + HB3 GLN 55 OK 100 100 100 100 2.4-2.6 3.0=100 HA TYR 70 - HB3 LYS 65 far 0 70 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2587 from cnoeabs.peaks (2.04, 1.75, 31.63 ppm; 2.74 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 55 + HB3 GLN 55 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 55 + HB3 GLN 55 OK 97 100 100 97 2.2-3.0 2.9=81, 2602/3.0=29...(11) HA ALA 75 - HB3 GLN 55 far 0 92 0 - 5.1-5.7 QE MET 21 - HB3 LYS 65 far 0 72 0 - 7.1-8.3 HG2 GLU 49 - HB3 GLN 55 far 0 81 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2588 from cnoeabs.peaks (1.75, 1.75, 31.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 55 + HB3 GLN 55 OK 100 100 - 100 HB3 LYS 65 + HB3 LYS 65 OK 81 81 - 100 Peak 2589 from cnoeabs.peaks (2.17, 1.75, 31.63 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 55 + HB3 GLN 55 OK 100 100 100 100 2.4-3.0 2.9=100 HB VAL 52 - HB3 GLN 55 far 0 100 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 2590 from cnoeabs.peaks (2.04, 1.75, 31.63 ppm; 2.74 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 55 + HB3 GLN 55 OK 100 100 100 100 1.8-1.8 1.8=100 * HG3 GLN 55 + HB3 GLN 55 OK 97 100 100 97 2.2-3.0 2.9=81, 2602/3.0=29...(11) HA ALA 75 - HB3 GLN 55 far 0 93 0 - 5.1-5.7 QE MET 21 - HB3 LYS 65 far 0 74 0 - 7.1-8.3 HG2 GLU 49 - HB3 GLN 55 far 0 78 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2591 from cnoeabs.peaks (6.80, 1.75, 31.63 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 55 + HB3 GLN 55 OK 100 100 100 100 4.5-4.8 4.5=100 QE TYR 70 - HB3 LYS 65 far 0 90 0 - 8.1-9.2 QD TYR 32 - HB3 LYS 65 far 0 66 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2592 from cnoeabs.peaks (7.54, 1.75, 31.63 ppm; 5.16 A): 2 out of 3 assignments used, quality = 1.00: * HE22 GLN 55 + HB3 GLN 55 OK 100 100 100 100 3.7-4.5 4.5=100 H ALA 69 + HB3 LYS 65 OK 68 78 100 88 5.1-5.5 1056/3.0=72, 5477/303=33...(4) H ASN 63 - HB3 LYS 65 far 0 79 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 2593 from cnoeabs.peaks (8.02, 2.17, 33.96 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: * H GLN 55 + HG2 GLN 55 OK 100 100 100 100 2.6-3.5 754=100, 755/2.9=78...(13) H GLN 55 + HB VAL 52 OK 96 98 100 99 4.1-4.5 6133/740=57...(12) Violated in 0 structures by 0.00 A. Peak 2594 from cnoeabs.peaks (4.42, 2.17, 33.96 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 55 + HG2 GLN 55 OK 100 100 100 100 2.6-2.8 3.8=100 HA GLN 55 - HB VAL 52 far 0 98 0 - 5.9-6.4 HA ARG 28 - HB VAL 52 far 0 92 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2595 from cnoeabs.peaks (2.04, 2.17, 33.96 ppm; 2.54 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLN 55 + HG2 GLN 55 OK 100 100 100 100 1.8-1.8 1.8=100 * HB2 GLN 55 + HG2 GLN 55 OK 94 100 100 94 2.6-3.0 2.9=64, 752/754=29...(13) HB2 GLN 55 - HB VAL 52 far 0 98 0 - 3.4-4.0 HA ALA 75 - HB VAL 52 far 0 87 0 - 4.1-4.6 HG3 GLN 55 - HB VAL 52 far 0 98 0 - 5.3-7.0 HA ALA 75 - HG2 GLN 55 far 0 92 0 - 7.2-7.6 HB2 LEU 23 - HB VAL 52 far 0 76 0 - 7.3-8.0 HG2 GLU 49 - HB VAL 52 far 0 76 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2596 from cnoeabs.peaks (1.75, 2.17, 33.96 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 55 + HG2 GLN 55 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 55 - HB VAL 52 far 0 98 0 - 4.8-5.4 HB2 ARG 27 - HB VAL 52 far 0 63 0 - 4.9-5.7 QB ALA 74 - HB VAL 52 far 0 63 0 - 6.6-7.1 QB ALA 74 - HG2 GLN 55 far 0 68 0 - 8.2-9.1 HB2 ARG 27 - HG2 GLN 55 far 0 68 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2597 from cnoeabs.peaks (2.17, 2.17, 33.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 55 + HG2 GLN 55 OK 100 100 - 100 HB VAL 52 + HB VAL 52 OK 97 97 - 100 Peak 2598 from cnoeabs.peaks (2.04, 2.17, 33.96 ppm; 2.54 A): 2 out of 8 assignments used, quality = 1.00: * HG3 GLN 55 + HG2 GLN 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 55 + HG2 GLN 55 OK 94 100 100 94 2.6-3.0 2.9=64, 755/754=29...(13) HB2 GLN 55 - HB VAL 52 far 0 98 0 - 3.4-4.0 HA ALA 75 - HB VAL 52 far 0 89 0 - 4.1-4.6 HG3 GLN 55 - HB VAL 52 far 0 98 0 - 5.3-7.0 HA ALA 75 - HG2 GLN 55 far 0 93 0 - 7.2-7.6 HB2 LEU 23 - HB VAL 52 far 0 73 0 - 7.3-8.0 HG2 GLU 49 - HB VAL 52 far 0 73 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (6.80, 2.17, 33.96 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * HE21 GLN 55 + HG2 GLN 55 OK 100 100 100 100 3.4-3.8 3.5=100 HE21 GLN 55 + HB VAL 52 OK 32 98 45 73 4.4-6.2 5107/2.1=32...(6) QD TYR 32 - HB VAL 52 far 0 73 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (7.54, 2.17, 33.96 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: * HE22 GLN 55 + HG2 GLN 55 OK 100 100 100 100 2.1-3.0 3.5=100 HE22 GLN 55 + HB VAL 52 OK 26 98 45 59 3.8-6.0 ~5107=22, 490/2593=18...(5) Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (8.02, 2.04, 33.96 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HG3 GLN 55 OK 100 100 100 100 2.2-4.1 754/1.8=95, 752/2.9=86...(13) Violated in 0 structures by 0.00 A. Peak 2602 from cnoeabs.peaks (4.42, 2.04, 33.96 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 55 + HG3 GLN 55 OK 100 100 100 100 2.7-3.1 3.8=95, 2573/1.8=72...(15) Violated in 0 structures by 0.00 A. Peak 2603 from cnoeabs.peaks (2.04, 2.04, 33.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: HG3 GLN 55 + HG3 GLN 55 OK 100 100 - 100 Reference assignment not found: HB2 GLN 55 - HG3 GLN 55 Peak 2604 from cnoeabs.peaks (1.75, 2.04, 33.96 ppm; 3.18 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLN 55 + HG3 GLN 55 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 74 - HG3 GLN 55 far 0 68 0 - 7.6-8.5 HB2 ARG 27 - HG3 GLN 55 far 0 68 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2605 from cnoeabs.peaks (2.17, 2.04, 33.96 ppm; 2.66 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 55 + HG3 GLN 55 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 52 - HG3 GLN 55 far 0 100 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 2606 from cnoeabs.peaks (2.04, 2.04, 33.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 55 + HG3 GLN 55 OK 100 100 - 100 Peak 2607 from cnoeabs.peaks (6.80, 2.04, 33.96 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 55 + HG3 GLN 55 OK 100 100 100 100 3.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2608 from cnoeabs.peaks (7.54, 2.04, 33.96 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 55 + HG3 GLN 55 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2609 from cnoeabs.peaks (8.20, 4.66, 55.29 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 56 + HA LYS 56 OK 100 100 100 100 2.9-2.9 3.0=100 HE21 GLN 58 - HA LYS 56 far 0 97 0 - 6.9-7.2 H LEU 79 - HA LYS 56 far 0 98 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2610 from cnoeabs.peaks (4.66, 4.66, 55.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 56 + HA LYS 56 OK 100 100 - 100 Peak 2611 from cnoeabs.peaks (1.50, 4.66, 55.29 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 56 + HA LYS 56 OK 100 100 100 100 3.0-3.0 3.0=100 QB ALA 71 - HA LYS 56 far 0 85 0 - 6.0-6.2 QB ALA 72 - HA LYS 56 far 0 99 0 - 8.0-8.3 HG LEU 79 - HA LYS 56 far 0 68 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2612 from cnoeabs.peaks (1.38, 4.66, 55.29 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 56 + HA LYS 56 OK 100 100 100 100 2.5-2.6 3.0=100 HD3 LYS 56 + HA LYS 56 OK 55 92 60 100 3.7-4.6 2671/3.0=68, 1.8/2615=59...(31) HG3 LYS 91 - HA LYS 56 far 0 65 0 - 6.1-39.4 HG2 LYS 91 - HA LYS 56 far 0 65 0 - 6.8-37.8 Violated in 0 structures by 0.00 A. Peak 2613 from cnoeabs.peaks (1.07, 4.66, 55.29 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + HA LYS 56 OK 100 100 100 100 2.3-2.5 2640=84, 2639/3.0=52...(26) Violated in 0 structures by 0.00 A. Peak 2614 from cnoeabs.peaks (1.28, 4.66, 55.29 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 56 + HA LYS 56 OK 100 100 100 100 3.5-3.7 4.0=100 HG3 LYS 31 - HA LYS 56 far 0 83 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 2615 from cnoeabs.peaks (1.53, 4.66, 55.29 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 56 + HA LYS 56 OK 100 100 100 100 2.7-3.6 764/3.0=82, 2625/3.0=81...(32) QB ALA 71 - HA LYS 56 far 0 96 0 - 6.0-6.2 HG LEU 30 - HA LYS 56 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2616 from cnoeabs.peaks (1.39, 4.66, 55.29 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.97: HB3 LYS 56 + HA LYS 56 OK 92 92 100 100 2.5-2.6 3.0=100 * HD3 LYS 56 + HA LYS 56 OK 60 100 60 100 3.7-4.6 2671/3.0=75, 1.8/2615=59...(31) HG2 LYS 31 - HA LYS 56 far 0 92 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 2619 from cnoeabs.peaks (8.20, 1.50, 34.15 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HB2 LYS 56 OK 100 100 100 100 2.3-2.4 760=100, 2629/1.8=65...(17) HE21 GLN 58 - HB2 LYS 56 far 0 97 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (4.66, 1.50, 34.15 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 56 + HB2 LYS 56 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 57 - HB2 LYS 56 far 0 98 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 2621 from cnoeabs.peaks (1.50, 1.50, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 56 + HB2 LYS 56 OK 100 100 - 100 Peak 2622 from cnoeabs.peaks (1.38, 1.50, 34.15 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 56 + HB2 LYS 56 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 56 + HB2 LYS 56 OK 92 92 100 100 2.4-2.7 2671=92, 1.8/2625=56...(23) HG3 LYS 91 - HB2 LYS 56 far 0 65 0 - 5.6-42.1 HG2 LYS 91 - HB2 LYS 56 far 0 65 0 - 6.0-40.6 Violated in 0 structures by 0.00 A. Peak 2623 from cnoeabs.peaks (1.07, 1.50, 34.15 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + HB2 LYS 56 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2624 from cnoeabs.peaks (1.28, 1.50, 34.15 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 56 + HB2 LYS 56 OK 100 100 100 100 2.4-2.6 2.9=100 HG3 LYS 31 - HB2 LYS 56 far 0 83 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2625 from cnoeabs.peaks (1.53, 1.50, 34.15 ppm; 3.23 A increased from 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 56 + HB2 LYS 56 OK 100 100 100 100 2.4-3.2 3.4=83, 1.8/2671=82...(24) QB ALA 71 - HB2 LYS 56 far 0 96 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 2626 from cnoeabs.peaks (1.39, 1.50, 34.15 ppm; 3.02 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 56 + HB2 LYS 56 OK 100 100 100 100 2.4-2.7 2671=100, 1.8/2625=62...(23) HB3 LYS 56 + HB2 LYS 56 OK 92 92 100 100 1.8-1.8 1.8=100 HG2 LYS 31 - HB2 LYS 56 far 0 92 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2627 from cnoeabs.peaks (2.82, 1.50, 34.15 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 56 + HB2 LYS 56 OK 100 100 100 100 4.3-4.6 4.8=100 HE3 LYS 56 + HB2 LYS 56 OK 100 100 100 100 4.4-4.8 4.8=100 HB3 PHE 57 - HB2 LYS 56 far 0 96 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 2628 from cnoeabs.peaks (2.81, 1.50, 34.15 ppm; 5.33 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 56 + HB2 LYS 56 OK 100 100 100 100 4.4-4.8 4.8=100 HE2 LYS 56 + HB2 LYS 56 OK 100 100 100 100 4.3-4.6 4.8=100 HB3 PHE 57 - HB2 LYS 56 far 0 99 0 - 6.7-6.8 HB3 ASP 53 - HB2 LYS 56 far 0 60 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2629 from cnoeabs.peaks (8.20, 1.38, 34.15 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HB3 LYS 56 OK 100 100 100 100 3.6-3.6 760/1.8=93, 4.0=85...(17) HE21 GLN 58 - HB3 LYS 56 far 0 97 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 2630 from cnoeabs.peaks (4.66, 1.38, 34.15 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 56 + HB3 LYS 56 OK 100 100 100 100 2.5-2.6 3.0=100 HA PHE 57 + HB3 LYS 56 OK 71 98 75 97 4.5-4.6 2.9/250=55, ~3991=29...(20) HA GLU 33 - HB3 LYS 56 far 0 60 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2631 from cnoeabs.peaks (1.50, 1.38, 34.15 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 71 - HB3 LYS 56 far 0 85 0 - 6.2-6.4 QB ALA 72 - HB3 LYS 56 far 0 99 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2632 from cnoeabs.peaks (1.38, 1.38, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 56 + HB3 LYS 56 OK 100 100 - 100 Peak 2633 from cnoeabs.peaks (1.07, 1.38, 34.15 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 2.4-2.6 2.9=100 Violated in 0 structures by 0.00 A. Peak 2634 from cnoeabs.peaks (1.28, 1.38, 34.15 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 56 + HB3 LYS 56 OK 100 100 100 100 2.3-2.4 2.9=100 HG3 LYS 31 - HB3 LYS 56 far 0 83 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (1.53, 1.38, 34.15 ppm; 3.96 A increased from 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 3.6-3.8 3.4=100 QB ALA 71 - HB3 LYS 56 far 0 96 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 2636 from cnoeabs.peaks (1.39, 1.38, 34.15 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HB3 LYS 56 + HB3 LYS 56 OK 92 92 - 100 Reference assignment not found: HD3 LYS 56 - HB3 LYS 56 Peak 2637 from cnoeabs.peaks (2.82, 1.38, 34.15 ppm; 5.38 A): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.6-4.8 4.8=100 HE3 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.8-5.5 4.8=100 HB3 PHE 57 + HB3 LYS 56 OK 87 96 95 96 5.9-6.0 256/4.6=77, 3.0/2630=38...(7) Violated in 0 structures by 0.00 A. Peak 2638 from cnoeabs.peaks (2.81, 1.38, 34.15 ppm; 5.54 A): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.8-5.5 4.8=100 HE2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.6-4.8 4.8=100 HB3 PHE 57 + HB3 LYS 56 OK 96 99 100 97 5.9-6.0 256/4.6=80, 3.0/2630=39...(7) Violated in 0 structures by 0.00 A. Peak 2639 from cnoeabs.peaks (8.20, 1.07, 25.28 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HG2 LYS 56 OK 100 100 100 100 3.3-3.9 762=93, 760/2.9=79...(16) HE21 GLN 58 - HG2 LYS 56 far 0 97 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 2640 from cnoeabs.peaks (4.66, 1.07, 25.28 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.3-2.5 2613=100, 3.0/2639=58...(26) HA PHE 57 - HG2 LYS 56 far 0 98 0 - 6.3-6.4 HA GLU 33 - HG2 LYS 56 far 0 60 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2641 from cnoeabs.peaks (1.50, 1.07, 25.28 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 56 + HG2 LYS 56 OK 100 100 100 100 3.0-3.0 2.9=100 QB ALA 71 - HG2 LYS 56 far 0 85 0 - 7.0-7.6 QB ALA 72 - HG2 LYS 56 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2642 from cnoeabs.peaks (1.38, 1.07, 25.28 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.4-2.6 2.9=100 HD3 LYS 56 + HG2 LYS 56 OK 92 92 100 100 3.0-3.0 3.0=100 HG3 LYS 91 - HG2 LYS 56 far 0 65 0 - 7.8-41.1 HG2 LYS 91 - HG2 LYS 56 far 0 65 0 - 8.1-39.6 Violated in 0 structures by 0.00 A. Peak 2643 from cnoeabs.peaks (1.07, 1.07, 25.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + HG2 LYS 56 OK 100 100 - 100 Peak 2644 from cnoeabs.peaks (1.28, 1.07, 25.28 ppm; 2.78 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 31 - HG2 LYS 56 far 0 83 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 2645 from cnoeabs.peaks (1.53, 1.07, 25.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.4-2.6 3.0=100 QB ALA 71 - HG2 LYS 56 far 0 96 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 2646 from cnoeabs.peaks (1.39, 1.07, 25.28 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LYS 56 + HG2 LYS 56 OK 92 92 100 100 2.4-2.6 2.9=100 HG2 LYS 31 - HG2 LYS 56 far 0 92 0 - 5.8-8.7 Violated in 0 structures by 0.00 A. Peak 2647 from cnoeabs.peaks (2.82, 1.07, 25.28 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.2-2.5 3.6=100 HE3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.7-3.6 3.6=100 HB3 PHE 57 - HG2 LYS 56 far 0 96 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 2648 from cnoeabs.peaks (2.81, 1.07, 25.28 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.7-3.6 3.6=100 HE2 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.2-2.5 3.6=100 HB3 PHE 57 - HG2 LYS 56 far 0 99 0 - 6.8-7.0 HB3 ASP 53 - HG2 LYS 56 far 0 60 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (8.20, 1.28, 25.28 ppm; 4.12 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 56 + HG3 LYS 56 OK 100 100 100 100 4.0-4.1 763=94, 760/2.9=82...(16) H GLU 22 - HG3 LYS 17 far 1 29 5 - 4.3-7.6 HE21 GLN 58 - HG3 LYS 56 far 0 97 0 - 5.7-6.1 H LEU 87 - HG3 LYS 17 far 0 54 0 - 9.0-28.7 Violated in 1 structures by 0.00 A. Peak 2650 from cnoeabs.peaks (4.66, 1.28, 25.28 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 56 + HG3 LYS 56 OK 100 100 100 100 3.5-3.7 4.0=100 HA ASN 90 - HG3 LYS 17 far 0 56 0 - 5.9-31.7 HA PHE 57 - HG3 LYS 56 far 0 98 0 - 6.7-6.9 HA GLU 33 - HG3 LYS 56 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2651 from cnoeabs.peaks (1.50, 1.28, 25.28 ppm; 3.23 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.4-2.6 2.9=100 HD2 LYS 17 + HG3 LYS 17 OK 56 56 100 100 2.2-3.0 3.0=100 HD3 LYS 17 + HG3 LYS 17 OK 56 56 100 100 2.3-3.0 3.0=100 HD3 LYS 64 - HG3 LYS 65 far 0 62 0 - 5.2-7.2 QB ALA 71 - HG3 LYS 56 far 0 85 0 - 7.7-8.1 QB ALA 72 - HG3 LYS 17 far 0 56 0 - 8.0-11.1 QB ALA 72 - HG3 LYS 65 far 0 86 0 - 8.3-10.5 QB ALA 71 - HG3 LYS 65 far 0 71 0 - 8.9-10.6 HB3 LYS 26 - HG3 LYS 17 far 0 47 0 - 9.2-13.1 HB2 LEU 85 - HG3 LYS 17 far 0 53 0 - 9.4-28.1 Violated in 0 structures by 0.00 A. Peak 2652 from cnoeabs.peaks (1.38, 1.28, 25.28 ppm; 2.99 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.3-2.4 2.9=100 HD3 LYS 56 + HG3 LYS 56 OK 92 92 100 100 2.3-2.5 3.0=100 HB2 LYS 64 - HG3 LYS 65 far 0 76 0 - 3.6-6.1 HG3 LYS 91 - HG3 LYS 17 far 0 32 0 - 3.7-35.4 HG2 LYS 91 - HG3 LYS 17 far 0 32 0 - 5.0-36.2 QB ALA 69 - HG3 LYS 65 far 0 87 0 - 5.1-6.8 HB3 LEU 12 - HG3 LYS 17 far 0 59 0 - 6.1-10.0 HG2 LYS 68 - HG3 LYS 65 far 0 84 0 - 6.3-9.2 QB ALA 67 - HG3 LYS 65 far 0 87 0 - 6.3-7.5 QB ALA 89 - HG3 LYS 17 far 0 39 0 - 6.5-25.7 HG3 LYS 91 - HG3 LYS 56 far 0 65 0 - 7.8-42.8 HG2 LYS 91 - HG3 LYS 56 far 0 65 0 - 7.9-41.2 QB ALA 69 - HG3 LYS 17 far 0 57 0 - 8.1-10.5 HG2 LYS 44 - HG3 LYS 65 far 0 86 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2653 from cnoeabs.peaks (1.07, 1.28, 25.28 ppm; 2.81 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 66 - HG3 LYS 65 far 0 55 0 - 4.7-5.4 QD2 LEU 34 - HG3 LYS 65 far 0 87 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2654 from cnoeabs.peaks (1.28, 1.28, 25.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 LYS 56 + HG3 LYS 56 OK 100 100 - 100 HG3 LYS 65 + HG3 LYS 65 OK 76 76 - 100 HG3 LYS 17 + HG3 LYS 17 OK 55 55 - 100 Peak 2655 from cnoeabs.peaks (1.53, 1.28, 25.28 ppm; 3.11 A): 3 out of 10 assignments used, quality = 1.00: * HD2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 LYS 17 + HG3 LYS 17 OK 38 38 100 100 2.2-3.0 3.0=100 HD3 LYS 17 + HG3 LYS 17 OK 38 38 100 100 2.3-3.0 3.0=100 HD3 LYS 64 - HG3 LYS 65 far 0 86 0 - 5.2-7.2 HB3 LEU 87 - HG3 LYS 17 far 0 59 0 - 7.6-29.4 QB ALA 71 - HG3 LYS 56 far 0 96 0 - 7.7-8.1 HB3 LYS 44 - HG3 LYS 65 far 0 85 0 - 8.8-11.3 QB ALA 71 - HG3 LYS 65 far 0 82 0 - 8.9-10.6 HB3 LYS 26 - HG3 LYS 17 far 0 50 0 - 9.2-13.1 HB2 LEU 85 - HG3 LYS 17 far 0 44 0 - 9.4-28.1 Violated in 0 structures by 0.00 A. Peak 2656 from cnoeabs.peaks (1.39, 1.28, 25.28 ppm; 2.71 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 56 + HG3 LYS 56 OK 97 100 100 97 2.3-2.5 3.0=77, 2671/2.9=42...(19) HB3 LYS 56 + HG3 LYS 56 OK 89 92 100 97 2.3-2.4 2.9=78, 4.0/2649=19...(23) QB ALA 69 - HG3 LYS 65 far 0 86 0 - 5.1-6.8 HB3 LEU 12 - HG3 LYS 17 far 0 47 0 - 6.1-10.0 HG2 LYS 68 - HG3 LYS 65 far 0 58 0 - 6.3-9.2 QB ALA 67 - HG3 LYS 65 far 0 64 0 - 6.3-7.5 HG2 LYS 31 - HG3 LYS 56 far 0 92 0 - 7.0-9.5 QB ALA 69 - HG3 LYS 17 far 0 56 0 - 8.1-10.5 HG2 LYS 44 - HG3 LYS 65 far 0 62 0 - 8.9-12.8 HB3 LEU 34 - HG3 LYS 65 far 0 48 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2657 from cnoeabs.peaks (2.82, 1.28, 25.28 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HE2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.7-3.4 3.6=100 HE3 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.7-3.9 3.6=100 HB2 ASN 90 - HG3 LYS 17 far 0 48 0 - 6.6-29.8 HB3 PHE 57 - HG3 LYS 56 far 0 96 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 2658 from cnoeabs.peaks (2.81, 1.28, 25.28 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.7-3.9 3.6=100 HE2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.7-3.4 3.6=100 HB2 ASN 90 - HG3 LYS 17 far 0 42 0 - 6.6-29.8 HB3 PHE 57 - HG3 LYS 56 far 0 99 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 2659 from cnoeabs.peaks (8.20, 1.53, 28.78 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: * H LYS 56 + HD2 LYS 56 OK 100 100 100 100 1.9-2.5 764=100, 760/2625=92...(20) H GLU 22 - HD3 LYS 17 poor 17 38 80 54 4.1-6.2 ~6122=21, 4.0/5220=19...(6) H GLU 22 - HD2 LYS 17 poor 8 38 20 - 4.5-6.8 HE21 GLN 58 - HD2 LYS 56 far 0 97 0 - 7.8-8.6 H LEU 87 - HD2 LYS 17 far 0 70 0 - 8.7-28.6 Violated in 0 structures by 0.00 A. Peak 2660 from cnoeabs.peaks (4.66, 1.53, 28.78 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.7-3.6 2615=100, 3.0/764=93...(32) HA ASN 90 - HD2 LYS 17 far 0 72 0 - 6.3-31.2 HA PHE 57 - HD2 LYS 56 far 0 98 0 - 6.6-6.7 HA ASN 90 - HD3 LYS 17 far 0 72 0 - 8.0-31.0 Violated in 0 structures by 0.00 A. Peak 2661 from cnoeabs.peaks (1.50, 1.53, 28.78 ppm; 2.40 A): 3 out of 12 assignments used, quality = 0.95: HD3 LYS 17 + HD2 LYS 17 OK 72 72 100 100 1.8-1.8 1.8=100 HD2 LYS 17 + HD3 LYS 17 OK 72 72 100 100 1.8-1.8 1.8=100 * HB2 LYS 56 + HD2 LYS 56 OK 37 100 40 92 2.4-3.2 2671/1.8=49, 2625=41...(21) HB3 LYS 26 - HD3 LYS 17 far 0 61 0 - 7.9-12.3 QB ALA 71 - HD2 LYS 56 far 0 85 0 - 8.2-9.0 QB ALA 72 - HD3 LYS 17 far 0 72 0 - 8.2-10.4 HB2 LEU 85 - HD2 LYS 17 far 0 68 0 - 8.3-27.7 QB ALA 72 - HD2 LYS 17 far 0 72 0 - 8.9-10.9 HB2 LEU 85 - HD3 LYS 17 far 0 68 0 - 9.2-28.0 HG LEU 79 - HD2 LYS 56 far 0 68 0 - 9.3-10.4 HB3 LYS 26 - HD2 LYS 17 far 0 61 0 - 9.5-11.8 QB ALA 72 - HD2 LYS 56 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.38, 1.53, 28.78 ppm; 2.62 A): 1 out of 14 assignments used, quality = 0.92: HD3 LYS 56 + HD2 LYS 56 OK 92 92 100 100 1.8-1.8 1.8=100 ! HB3 LYS 56 - HD2 LYS 56 far 0 100 0 - 3.6-3.8 HG3 LYS 91 - HD2 LYS 17 far 0 42 0 - 5.8-35.0 HG3 LYS 91 - HD3 LYS 17 far 0 42 0 - 6.3-34.9 QB ALA 89 - HD2 LYS 17 far 0 52 0 - 6.5-26.4 HG2 LYS 91 - HD2 LYS 17 far 0 42 0 - 6.8-35.7 HB3 LEU 12 - HD3 LYS 17 far 0 76 0 - 7.1-10.6 HG2 LYS 91 - HD3 LYS 17 far 0 42 0 - 7.3-35.6 HB3 LEU 12 - HD2 LYS 17 far 0 76 0 - 7.4-11.3 QB ALA 89 - HD3 LYS 17 far 0 52 0 - 7.7-26.6 HG3 LYS 91 - HD2 LYS 56 far 0 65 0 - 7.9-40.5 QB ALA 69 - HD3 LYS 17 far 0 73 0 - 8.3-10.3 HG2 LYS 91 - HD2 LYS 56 far 0 65 0 - 8.5-39.0 QB ALA 69 - HD2 LYS 17 far 0 73 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2663 from cnoeabs.peaks (1.07, 1.53, 28.78 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2664 from cnoeabs.peaks (1.28, 1.53, 28.78 ppm; 2.96 A): 3 out of 8 assignments used, quality = 1.00: * HG3 LYS 56 + HD2 LYS 56 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 LYS 17 + HD2 LYS 17 OK 72 72 100 100 2.2-3.0 3.0=100 HG3 LYS 17 + HD3 LYS 17 OK 72 72 100 100 2.3-3.0 3.0=100 HG3 LYS 31 - HD2 LYS 56 far 0 83 0 - 7.5-10.2 HB3 LEU 23 - HD3 LYS 17 far 0 56 0 - 7.8-11.3 HB2 LYS 26 - HD3 LYS 17 far 0 38 0 - 8.2-12.6 HB3 LEU 23 - HD2 LYS 17 far 0 56 0 - 9.4-11.4 HB2 LYS 26 - HD2 LYS 17 far 0 38 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2665 from cnoeabs.peaks (1.53, 1.53, 28.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 LYS 56 + HD2 LYS 56 OK 100 100 - 100 HD3 LYS 17 + HD3 LYS 17 OK 50 50 - 100 HD2 LYS 17 + HD2 LYS 17 OK 50 50 - 100 Peak 2666 from cnoeabs.peaks (1.39, 1.53, 28.78 ppm; 2.50 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 56 + HD2 LYS 56 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 56 - HD2 LYS 56 far 0 92 0 - 3.6-3.8 HB3 LEU 12 - HD3 LYS 17 far 0 61 0 - 7.1-10.6 HB3 LEU 12 - HD2 LYS 17 far 0 61 0 - 7.4-11.3 HG2 LYS 31 - HD2 LYS 56 far 0 92 0 - 7.5-11.2 QB ALA 69 - HD3 LYS 17 far 0 72 0 - 8.3-10.3 QB ALA 69 - HD2 LYS 17 far 0 72 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2667 from cnoeabs.peaks (2.82, 1.53, 28.78 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASN 90 - HD2 LYS 17 far 0 63 0 - 6.6-29.3 HB3 PHE 57 - HD2 LYS 56 far 0 96 0 - 7.2-7.9 HB2 ASN 90 - HD3 LYS 17 far 0 63 0 - 8.2-29.1 Violated in 0 structures by 0.00 A. Peak 2668 from cnoeabs.peaks (2.81, 1.53, 28.78 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ASN 90 - HD2 LYS 17 far 0 56 0 - 6.6-29.3 HB3 PHE 57 - HD2 LYS 56 far 0 99 0 - 7.2-7.9 HB3 ASP 53 - HD2 LYS 56 far 0 60 0 - 7.5-8.6 HB2 ASN 90 - HD3 LYS 17 far 0 56 0 - 8.2-29.1 Violated in 0 structures by 0.00 A. Peak 2669 from cnoeabs.peaks (8.20, 1.39, 28.78 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.4-3.5 764/1.8=100, 760/2671=95...(19) HE21 GLN 58 - HD3 LYS 56 far 0 97 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (1.50, 1.39, 28.78 ppm; 2.76 A increased from 2.60 A): 1 out of 2 assignments used, quality = 0.97: * HB2 LYS 56 + HD3 LYS 56 OK 97 100 100 97 2.4-2.7 3.4=52, 2625/1.8=52...(23) QB ALA 71 - HD3 LYS 56 far 0 85 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2672 from cnoeabs.peaks (1.38, 1.39, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HD3 LYS 56 + HD3 LYS 56 OK 92 92 - 100 Reference assignment not found: HB3 LYS 56 - HD3 LYS 56 Peak 2673 from cnoeabs.peaks (1.07, 1.39, 28.78 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + HD3 LYS 56 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2674 from cnoeabs.peaks (1.28, 1.39, 28.78 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.3-2.5 3.0=100 HG3 LYS 31 - HD3 LYS 56 far 0 83 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2675 from cnoeabs.peaks (1.53, 1.39, 28.78 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 56 + HD3 LYS 56 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 71 - HD3 LYS 56 far 0 96 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2676 from cnoeabs.peaks (1.39, 1.39, 28.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 56 + HD3 LYS 56 OK 100 100 - 100 Peak 2677 from cnoeabs.peaks (2.82, 1.39, 28.78 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: * HE2 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.7-3.0 3.0=100 HE3 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PHE 57 - HD3 LYS 56 far 0 96 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2678 from cnoeabs.peaks (2.81, 1.39, 28.78 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 PHE 57 - HD3 LYS 56 far 0 99 0 - 8.2-9.0 HB3 ASP 53 - HD3 LYS 56 far 0 60 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2679 from cnoeabs.peaks (8.20, 2.82, 41.78 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 56 + HE2 LYS 56 OK 100 100 100 100 3.7-4.9 764/3.0=91, 2639/3.6=71...(15) H LYS 56 + HE3 LYS 56 OK 100 100 100 100 3.6-4.7 764/3.0=91, 2639/3.6=71...(17) H LYS 56 - HB3 PHE 57 far 0 84 0 - 6.5-6.5 H LEU 79 - HB3 PHE 57 far 0 80 0 - 7.7-8.0 HE21 GLN 58 - HB3 PHE 57 far 0 78 0 - 8.2-8.5 HE21 GLN 58 - HE2 LYS 56 far 0 97 0 - 8.3-9.3 HE21 GLN 58 - HE3 LYS 56 far 0 96 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (4.66, 2.82, 41.78 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.90: HA PHE 57 + HB3 PHE 57 OK 80 80 100 100 3.0-3.0 3.0=100 * HA LYS 56 + HE2 LYS 56 OK 50 100 50 100 4.1-4.5 2613/3.6=50, 2615/3.0=49...(25) HA LYS 56 - HE3 LYS 56 far 5 100 5 - 4.2-5.4 HA LYS 56 - HB3 PHE 57 far 0 84 0 - 4.6-4.7 HA PHE 57 - HE2 LYS 56 far 0 98 0 - 8.2-8.6 HA PHE 57 - HE3 LYS 56 far 0 98 0 - 8.3-9.0 HA ASN 90 - HB3 PHE 57 far 0 81 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (1.50, 2.82, 41.78 ppm; 3.80 A increased from 3.20 A): 2 out of 9 assignments used, quality = 0.76: QB ALA 71 + HB3 PHE 57 OK 63 65 100 97 3.6-3.8 5662/5015=49, ~5655=35...(14) * HB2 LYS 56 + HE2 LYS 56 OK 35 100 35 100 4.3-4.6 2671/3.0=76, 2625/3.0=67...(18) HB2 LYS 56 - HE3 LYS 56 far 5 100 5 - 4.4-4.8 QB ALA 72 - HB3 PHE 57 far 0 81 0 - 5.3-5.4 HB2 LYS 56 - HB3 PHE 57 far 0 84 0 - 6.7-6.8 HG LEU 79 - HB3 PHE 57 far 0 51 0 - 6.8-7.3 QB ALA 71 - HE2 LYS 56 far 0 85 0 - 8.9-9.5 QB ALA 71 - HE3 LYS 56 far 0 84 0 - 9.6-10.5 HG3 ARG 27 - HB3 PHE 57 far 0 69 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2682 from cnoeabs.peaks (1.38, 2.82, 41.78 ppm; 3.48 A): 2 out of 15 assignments used, quality = 0.99: HD3 LYS 56 + HE2 LYS 56 OK 92 92 100 100 2.7-3.0 3.0=100 HD3 LYS 56 + HE3 LYS 56 OK 91 91 100 100 2.5-3.0 3.0=100 ! HB3 LYS 56 - HE2 LYS 56 far 0 100 0 - 4.6-4.8 HB3 LYS 56 - HE3 LYS 56 far 0 100 0 - 4.8-5.5 HG3 LYS 91 - HB3 PHE 57 far 0 49 0 - 5.1-36.7 HB3 LYS 56 - HB3 PHE 57 far 0 84 0 - 5.9-6.0 HG2 LYS 91 - HB3 PHE 57 far 0 49 0 - 6.1-35.2 QB ALA 89 - HB3 PHE 57 far 0 59 0 - 7.2-26.4 HD3 LYS 56 - HB3 PHE 57 far 0 72 0 - 8.2-9.0 QB ALA 69 - HB3 PHE 57 far 0 82 0 - 8.7-9.0 HG2 LYS 91 - HE3 LYS 56 far 0 65 0 - 8.9-40.1 QB ALA 67 - HB3 PHE 57 far 0 82 0 - 8.9-9.2 HG2 LYS 68 - HB3 PHE 57 far 0 79 0 - 9.2-10.5 HG3 LYS 91 - HE3 LYS 56 far 0 65 0 - 9.7-41.6 HG3 LYS 91 - HE2 LYS 56 far 0 65 0 - 9.9-41.8 Violated in 0 structures by 0.00 A. Peak 2683 from cnoeabs.peaks (1.07, 2.82, 41.78 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.2-2.5 3.6=100 HG2 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.7-3.6 3.6=100 HG2 LYS 56 - HB3 PHE 57 far 0 84 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 2684 from cnoeabs.peaks (1.28, 2.82, 41.78 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 56 + HE2 LYS 56 OK 98 100 100 98 2.7-3.4 3.6=83, 2656/3.0=34...(16) HG3 LYS 56 + HE3 LYS 56 OK 98 100 100 98 2.7-3.9 3.6=83, 2656/3.0=34...(16) HG3 LYS 31 - HE2 LYS 56 far 0 83 0 - 6.2-8.8 HG3 LYS 31 - HE3 LYS 56 far 0 82 0 - 7.6-10.2 HB3 LEU 23 - HB3 PHE 57 far 0 63 0 - 7.7-7.9 HG3 LYS 56 - HB3 PHE 57 far 0 84 0 - 7.8-8.0 HB2 LEU 79 - HB3 PHE 57 far 0 46 0 - 8.8-9.2 HG3 LYS 31 - HB3 PHE 57 far 0 63 0 - 9.0-10.6 HB3 LYS 68 - HB3 PHE 57 far 0 75 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2685 from cnoeabs.peaks (1.53, 2.82, 41.78 ppm; 3.27 A): 3 out of 8 assignments used, quality = 1.00: * HD2 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 71 + HB3 PHE 57 OK 71 77 100 93 3.6-3.8 5662/5015=42...(12) HD2 LYS 56 - HB3 PHE 57 far 0 84 0 - 7.2-7.9 QB ALA 71 - HE2 LYS 56 far 0 96 0 - 8.9-9.5 QB ALA 71 - HE3 LYS 56 far 0 95 0 - 9.6-10.5 HG LEU 30 - HB3 PHE 57 far 0 81 0 - 9.8-10.2 HG3 ARG 27 - HB3 PHE 57 far 0 74 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2686 from cnoeabs.peaks (1.39, 2.82, 41.78 ppm; 3.45 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.7-3.0 3.0=100 HD3 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 56 - HE2 LYS 56 far 0 92 0 - 4.6-4.8 HB3 LYS 56 - HE3 LYS 56 far 0 91 0 - 4.8-5.5 HB3 LYS 56 - HB3 PHE 57 far 0 72 0 - 5.9-6.0 HG2 LYS 31 - HE2 LYS 56 far 0 92 0 - 6.0-9.8 HG2 LYS 31 - HE3 LYS 56 far 0 91 0 - 7.4-10.9 HD3 LYS 56 - HB3 PHE 57 far 0 84 0 - 8.2-9.0 QB ALA 69 - HB3 PHE 57 far 0 81 0 - 8.7-9.0 QB ALA 67 - HB3 PHE 57 far 0 59 0 - 8.9-9.2 HG2 LYS 31 - HB3 PHE 57 far 0 72 0 - 9.0-11.6 HG2 LYS 68 - HB3 PHE 57 far 0 53 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2687 from cnoeabs.peaks (2.82, 2.82, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE2 LYS 56 + HE2 LYS 56 OK 100 100 - 100 HE3 LYS 56 + HE3 LYS 56 OK 100 100 - 100 HB3 PHE 57 + HB3 PHE 57 OK 77 77 - 100 Peak 2688 from cnoeabs.peaks (2.81, 2.82, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 56 + HE3 LYS 56 OK 100 100 - 100 HE2 LYS 56 + HE2 LYS 56 OK 100 100 - 100 HB3 PHE 57 + HB3 PHE 57 OK 81 81 - 100 Reference assignment not found: HE3 LYS 56 - HE2 LYS 56 Peak 2689 from cnoeabs.peaks (8.20, 2.81, 41.78 ppm; 4.77 A): 2 out of 7 assignments used, quality = 1.00: * H LYS 56 + HE3 LYS 56 OK 100 100 100 100 3.6-4.7 764/3.0=90, 2639/3.6=70...(17) H LYS 56 + HE2 LYS 56 OK 100 100 100 100 3.7-4.9 764/3.0=90, 2639/3.6=70...(15) H LYS 56 - HB3 PHE 57 far 0 89 0 - 6.5-6.5 H LEU 79 - HB3 PHE 57 far 0 84 0 - 7.7-8.0 HE21 GLN 58 - HB3 PHE 57 far 0 82 0 - 8.2-8.5 HE21 GLN 58 - HE2 LYS 56 far 0 96 0 - 8.3-9.3 HE21 GLN 58 - HE3 LYS 56 far 0 97 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (4.66, 2.81, 41.78 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.90: HA PHE 57 + HB3 PHE 57 OK 84 84 100 100 3.0-3.0 3.0=100 HA LYS 56 + HE2 LYS 56 OK 35 100 35 99 4.1-4.5 2613/3.6=48, 2615/3.0=47...(25) ! HA LYS 56 - HE3 LYS 56 far 5 100 5 - 4.2-5.4 HA LYS 56 - HB3 PHE 57 far 0 89 0 - 4.6-4.7 HA PHE 57 - HE2 LYS 56 far 0 98 0 - 8.2-8.6 HA PHE 57 - HE3 LYS 56 far 0 98 0 - 8.3-9.0 HA ASN 90 - HB3 PHE 57 far 0 85 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (1.50, 2.81, 41.78 ppm; 3.84 A increased from 3.41 A): 2 out of 9 assignments used, quality = 0.81: QB ALA 71 + HB3 PHE 57 OK 68 70 100 97 3.6-3.8 5662/5015=53, ~5655=36...(14) HB2 LYS 56 + HE2 LYS 56 OK 40 100 40 100 4.3-4.6 2671/3.0=77, 2625/3.0=68...(18) ! HB2 LYS 56 - HE3 LYS 56 far 5 100 5 - 4.4-4.8 QB ALA 72 - HB3 PHE 57 far 0 85 0 - 5.3-5.4 HB2 LYS 56 - HB3 PHE 57 far 0 89 0 - 6.7-6.8 HG LEU 79 - HB3 PHE 57 far 0 54 0 - 6.8-7.3 QB ALA 71 - HE2 LYS 56 far 0 84 0 - 8.9-9.5 QB ALA 71 - HE3 LYS 56 far 0 85 0 - 9.6-10.5 HG3 ARG 27 - HB3 PHE 57 far 0 73 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2692 from cnoeabs.peaks (1.38, 2.81, 41.78 ppm; 3.38 A): 2 out of 15 assignments used, quality = 0.99: HD3 LYS 56 + HE3 LYS 56 OK 92 92 100 100 2.5-3.0 3.0=100 HD3 LYS 56 + HE2 LYS 56 OK 91 91 100 100 2.7-3.0 3.0=100 HB3 LYS 56 - HE2 LYS 56 far 0 100 0 - 4.6-4.8 ! HB3 LYS 56 - HE3 LYS 56 far 0 100 0 - 4.8-5.5 HG3 LYS 91 - HB3 PHE 57 far 0 52 0 - 5.1-36.7 HB3 LYS 56 - HB3 PHE 57 far 0 89 0 - 5.9-6.0 HG2 LYS 91 - HB3 PHE 57 far 0 52 0 - 6.1-35.2 QB ALA 89 - HB3 PHE 57 far 0 63 0 - 7.2-26.4 HD3 LYS 56 - HB3 PHE 57 far 0 77 0 - 8.2-9.0 QB ALA 69 - HB3 PHE 57 far 0 86 0 - 8.7-9.0 HG2 LYS 91 - HE3 LYS 56 far 0 65 0 - 8.9-40.1 QB ALA 67 - HB3 PHE 57 far 0 86 0 - 8.9-9.2 HG2 LYS 68 - HB3 PHE 57 far 0 83 0 - 9.2-10.5 HG3 LYS 91 - HE3 LYS 56 far 0 65 0 - 9.7-41.6 HG3 LYS 91 - HE2 LYS 56 far 0 65 0 - 9.9-41.8 Violated in 0 structures by 0.00 A. Peak 2693 from cnoeabs.peaks (1.07, 2.81, 41.78 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: * HG2 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.7-3.6 3.6=100 HG2 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.2-2.5 3.6=100 HG2 LYS 56 - HB3 PHE 57 far 0 89 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 2694 from cnoeabs.peaks (1.28, 2.81, 41.78 ppm; 3.56 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 56 + HE3 LYS 56 OK 99 100 100 99 2.7-3.9 3.6=93, 2656/3.0=36...(16) HG3 LYS 56 + HE2 LYS 56 OK 99 100 100 100 2.7-3.4 3.6=93, 2656/3.0=36...(16) HG3 LYS 31 - HE2 LYS 56 far 0 82 0 - 6.2-8.8 HG3 LYS 31 - HE3 LYS 56 far 0 83 0 - 7.6-10.2 HB3 LEU 23 - HB3 PHE 57 far 0 68 0 - 7.7-7.9 HG3 LYS 56 - HB3 PHE 57 far 0 89 0 - 7.8-8.0 HB2 LEU 79 - HB3 PHE 57 far 0 50 0 - 8.8-9.2 HG3 LYS 31 - HB3 PHE 57 far 0 68 0 - 9.0-10.6 HB3 LYS 68 - HB3 PHE 57 far 0 80 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2695 from cnoeabs.peaks (1.53, 2.81, 41.78 ppm; 3.36 A): 3 out of 8 assignments used, quality = 1.00: * HD2 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 71 + HB3 PHE 57 OK 77 81 100 95 3.6-3.8 5662/5015=47...(14) HD2 LYS 56 - HB3 PHE 57 far 0 89 0 - 7.2-7.9 QB ALA 71 - HE2 LYS 56 far 0 95 0 - 8.9-9.5 QB ALA 71 - HE3 LYS 56 far 0 96 0 - 9.6-10.5 HG LEU 30 - HB3 PHE 57 far 0 85 0 - 9.8-10.2 HG3 ARG 27 - HB3 PHE 57 far 0 78 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2696 from cnoeabs.peaks (1.39, 2.81, 41.78 ppm; 3.37 A): 2 out of 12 assignments used, quality = 1.00: * HD3 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 LYS 56 - HE2 LYS 56 far 0 91 0 - 4.6-4.8 HB3 LYS 56 - HE3 LYS 56 far 0 92 0 - 4.8-5.5 HB3 LYS 56 - HB3 PHE 57 far 0 77 0 - 5.9-6.0 HG2 LYS 31 - HE2 LYS 56 far 0 91 0 - 6.0-9.8 HG2 LYS 31 - HE3 LYS 56 far 0 92 0 - 7.4-10.9 HD3 LYS 56 - HB3 PHE 57 far 0 89 0 - 8.2-9.0 QB ALA 69 - HB3 PHE 57 far 0 85 0 - 8.7-9.0 QB ALA 67 - HB3 PHE 57 far 0 63 0 - 8.9-9.2 HG2 LYS 31 - HB3 PHE 57 far 0 77 0 - 9.0-11.6 HG2 LYS 68 - HB3 PHE 57 far 0 57 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2697 from cnoeabs.peaks (2.82, 2.81, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: HE3 LYS 56 + HE3 LYS 56 OK 100 100 - 100 HE2 LYS 56 + HE2 LYS 56 OK 100 100 - 100 HB3 PHE 57 + HB3 PHE 57 OK 81 81 - 100 Reference assignment not found: HE2 LYS 56 - HE3 LYS 56 Peak 2698 from cnoeabs.peaks (2.81, 2.81, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 56 + HE3 LYS 56 OK 100 100 - 100 HE2 LYS 56 + HE2 LYS 56 OK 100 100 - 100 HB3 PHE 57 + HB3 PHE 57 OK 85 85 - 100 Peak 2699 from cnoeabs.peaks (8.80, 4.65, 57.36 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 57 + HA PHE 57 OK 100 100 100 100 2.9-2.9 2.9=100 H GLY 54 - HA PHE 57 far 0 90 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 2700 from cnoeabs.peaks (4.65, 4.65, 57.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 57 + HA PHE 57 OK 100 100 - 100 Peak 2701 from cnoeabs.peaks (3.17, 4.65, 57.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 57 + HA PHE 57 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2702 from cnoeabs.peaks (2.80, 4.65, 57.36 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 57 + HA PHE 57 OK 100 100 100 100 3.0-3.0 3.0=100 HE2 LYS 56 - HA PHE 57 far 0 96 0 - 8.2-8.6 HE3 LYS 56 - HA PHE 57 far 0 99 0 - 8.3-9.0 HB2 ASN 90 - HA PHE 57 far 0 63 0 - 8.9-34.3 Violated in 0 structures by 0.00 A. Peak 2704 from cnoeabs.peaks (7.16, 4.65, 57.36 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 57 + HA PHE 57 OK 99 100 100 99 2.8-3.0 3.7=79, 773/2.9=56...(12) Violated in 0 structures by 0.00 A. Peak 2705 from cnoeabs.peaks (8.80, 3.17, 41.58 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 57 + HB2 PHE 57 OK 100 100 100 100 3.8-3.8 4.0=100 H GLY 54 - HB2 PHE 57 far 0 90 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2706 from cnoeabs.peaks (4.65, 3.17, 41.58 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 57 + HB2 PHE 57 OK 100 100 100 100 2.4-2.5 3.0=100 HA LYS 56 - HB2 PHE 57 far 0 98 0 - 5.7-5.7 HA ASN 90 - HB2 PHE 57 far 0 89 0 - 7.4-32.1 Violated in 0 structures by 0.00 A. Peak 2707 from cnoeabs.peaks (3.17, 3.17, 41.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 57 + HB2 PHE 57 OK 100 100 - 100 Peak 2708 from cnoeabs.peaks (2.80, 3.17, 41.58 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 57 + HB2 PHE 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 90 - HB2 PHE 57 far 0 63 0 - 8.7-32.0 HE2 LYS 56 - HB2 PHE 57 far 0 96 0 - 9.7-10.2 HE3 LYS 56 - HB2 PHE 57 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2710 from cnoeabs.peaks (7.16, 3.17, 41.58 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 57 + HB2 PHE 57 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2711 from cnoeabs.peaks (8.80, 2.80, 41.58 ppm; 4.40 A): 2 out of 6 assignments used, quality = 1.00: * H PHE 57 + HB3 PHE 57 OK 100 100 100 100 2.6-2.7 4.0=100 H GLY 54 + HE3 LYS 56 OK 32 75 65 65 4.3-6.1 5156/5070=15...(9) H GLY 54 - HE2 LYS 56 poor 15 71 35 62 4.3-5.8 5156/5070=15, 235/1.8=14...(9) H PHE 57 - HE2 LYS 56 far 0 84 0 - 6.2-6.6 H PHE 57 - HE3 LYS 56 far 0 89 0 - 6.4-7.5 H GLY 54 - HB3 PHE 57 far 0 90 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (4.65, 2.80, 41.58 ppm; 4.08 A): 3 out of 7 assignments used, quality = 1.00: * HA PHE 57 + HB3 PHE 57 OK 100 100 100 100 3.0-3.0 3.0=100 HA LYS 56 + HB3 PHE 57 OK 92 98 100 94 4.6-4.7 3991/771=67, 4565/2.5=35...(11) HA LYS 56 + HE2 LYS 56 OK 80 80 100 100 4.1-4.5 2613/3.6=56, 2615/3.0=55...(25) HA LYS 56 - HE3 LYS 56 far 4 84 5 - 4.2-5.4 HA PHE 57 - HE2 LYS 56 far 0 84 0 - 8.2-8.6 HA PHE 57 - HE3 LYS 56 far 0 89 0 - 8.3-9.0 HA ASN 90 - HB3 PHE 57 far 0 89 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 2713 from cnoeabs.peaks (3.17, 2.80, 41.58 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 57 + HB3 PHE 57 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 57 - HE2 LYS 56 far 0 84 0 - 9.7-10.2 HB2 PHE 57 - HE3 LYS 56 far 0 89 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2714 from cnoeabs.peaks (2.80, 2.80, 41.58 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 PHE 57 + HB3 PHE 57 OK 100 100 - 100 HE3 LYS 56 + HE3 LYS 56 OK 85 85 - 100 HE2 LYS 56 + HE2 LYS 56 OK 77 77 - 100 Peak 2716 from cnoeabs.peaks (7.16, 2.80, 41.58 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 57 + HB3 PHE 57 OK 100 100 100 100 2.3-2.4 2.5=100 QD PHE 57 - HE2 LYS 56 far 0 84 0 - 6.8-7.8 QD PHE 57 - HE3 LYS 56 far 0 89 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2718 from cnoeabs.peaks (4.65, 7.21, 131.31 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: * HA PHE 57 + QE PHE 57 OK 99 99 100 100 4.7-4.7 5.6=100 HA LYS 56 + QE PHE 57 OK 96 97 100 99 4.7-5.0 6054/4652=84...(6) HA ASN 90 - QE PHE 57 far 0 87 0 - 8.1-27.9 Violated in 0 structures by 0.00 A. Peak 2719 from cnoeabs.peaks (3.17, 7.21, 131.31 ppm; 6.20 A): 1 out of 4 assignments used, quality = 0.99: * HB2 PHE 57 + QE PHE 57 OK 99 99 100 100 4.4-4.4 4.4=100 HD2 ARG 27 - QE PHE 57 far 0 83 0 - 7.5-8.3 HB2 PHE 80 - QE PHE 57 far 0 93 0 - 8.4-8.7 HD3 PRO 81 - QE PHE 57 far 0 97 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2720 from cnoeabs.peaks (2.80, 7.21, 131.31 ppm; 6.20 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PHE 57 + QE PHE 57 OK 99 99 100 100 4.4-4.4 4.4=100 HB3 ASP 53 + QE PHE 57 OK 73 79 100 93 5.1-5.7 5142/5866=68...(4) HE2 LYS 56 - QE PHE 57 far 0 94 0 - 6.8-8.2 HE3 LYS 56 - QE PHE 57 far 0 97 0 - 7.0-8.4 HB2 ASN 90 - QE PHE 57 far 0 61 0 - 8.7-28.3 Violated in 0 structures by 0.00 A. Peak 2721 from cnoeabs.peaks (7.21, 7.21, 131.31 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QE PHE 57 + QE PHE 57 OK 99 99 - 100 Peak 2722 from cnoeabs.peaks (7.16, 7.21, 131.31 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.99: * QD PHE 57 + QE PHE 57 OK 99 99 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 2723 from cnoeabs.peaks (8.80, 7.16, 132.69 ppm; 5.58 A): 1 out of 2 assignments used, quality = 0.90: * H PHE 57 + QD PHE 57 OK 90 90 100 100 2.5-2.9 4.4=100 H GLY 54 - QD PHE 57 far 0 76 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 2724 from cnoeabs.peaks (4.65, 7.16, 132.69 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.99: * HA PHE 57 + QD PHE 57 OK 90 90 100 100 2.8-3.0 3.7=100 HA LYS 56 + QD PHE 57 OK 86 86 100 100 3.4-3.9 3991/773=89...(13) HA ASN 90 - QD PHE 57 far 0 75 0 - 6.8-28.3 HA ASN 24 - QD PHE 57 far 0 58 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2725 from cnoeabs.peaks (3.17, 7.16, 132.69 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.90: * HB2 PHE 57 + QD PHE 57 OK 90 90 100 100 2.3-2.4 2.5=100 HD2 ARG 27 - QD PHE 57 far 0 71 0 - 8.6-9.3 HB2 PHE 80 - QD PHE 57 far 0 81 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 2726 from cnoeabs.peaks (2.80, 7.16, 132.69 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.90: * HB3 PHE 57 + QD PHE 57 OK 90 90 100 100 2.3-2.4 2.5=100 HE2 LYS 56 - QD PHE 57 far 0 82 0 - 6.8-7.8 HB3 ASP 53 - QD PHE 57 far 0 67 0 - 7.0-7.7 HE3 LYS 56 - QD PHE 57 far 0 87 0 - 7.1-8.1 HB2 ASN 90 - QD PHE 57 far 0 51 0 - 8.7-28.4 Violated in 0 structures by 0.00 A. Peak 2727 from cnoeabs.peaks (7.21, 7.16, 132.69 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.89: * QE PHE 57 + QD PHE 57 OK 89 89 100 100 2.2-2.2 2.2=100 H LYS 78 - QD PHE 57 far 0 73 0 - 5.3-5.9 QD PHE 80 - QD PHE 57 far 0 80 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 2728 from cnoeabs.peaks (7.16, 7.16, 132.69 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * QD PHE 57 + QD PHE 57 OK 90 90 - 100 Peak 2729 from cnoeabs.peaks (8.64, 5.81, 53.90 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + HA GLN 58 OK 100 100 100 100 2.9-2.9 3.0=100 H VAL 47 - HA GLN 58 far 0 89 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 2730 from cnoeabs.peaks (5.81, 5.81, 53.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HA GLN 58 OK 100 100 - 100 Peak 2731 from cnoeabs.peaks (1.96, 5.81, 53.90 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLN 58 + HA GLN 58 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 GLU 51 - HA GLN 58 far 0 99 0 - 8.7-8.9 HB2 GLU 33 - HA GLN 58 far 0 87 0 - 8.9-9.3 HE3 LYS 68 - HA GLN 58 far 0 68 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2732 from cnoeabs.peaks (1.89, 5.81, 53.90 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HA GLN 58 OK 100 100 100 100 2.6-2.7 2.9=100 HB ILE 35 - HA GLN 58 far 0 87 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 2733 from cnoeabs.peaks (2.39, 5.81, 53.90 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HA GLN 58 OK 100 100 100 100 2.6-3.0 2754=100, 1.8/2762=81...(25) Violated in 0 structures by 0.00 A. Peak 2734 from cnoeabs.peaks (2.27, 5.81, 53.90 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HA GLN 58 OK 100 100 100 100 2.3-2.5 2762=100, 1.8/2754=72...(22) Violated in 0 structures by 0.00 A. Peak 2735 from cnoeabs.peaks (8.21, 5.81, 53.90 ppm; 6.03 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 58 + HA GLN 58 OK 100 100 100 100 4.8-4.9 5.6=100 H LYS 56 - HA GLN 58 far 0 97 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 2737 from cnoeabs.peaks (8.64, 1.96, 31.62 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + HB2 GLN 58 OK 100 100 100 100 2.2-2.3 776=100, 777/1.8=79...(13) H VAL 47 - HB2 GLN 58 far 0 89 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2738 from cnoeabs.peaks (5.81, 1.96, 31.62 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HB2 GLN 58 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2739 from cnoeabs.peaks (1.96, 1.96, 31.62 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLN 58 + HB2 GLN 58 OK 100 100 - 100 HB3 PRO 81 + HB3 PRO 81 OK 88 88 - 100 HB VAL 20 + HB VAL 20 OK 43 43 - 100 Peak 2740 from cnoeabs.peaks (1.89, 1.96, 31.62 ppm; 2.47 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLN 58 + HB2 GLN 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 81 + HB3 PRO 81 OK 50 50 100 100 2.3-2.7 2.3=100 HG3 PRO 19 - HB VAL 20 far 0 41 0 - 5.6-5.9 HB2 MET 11 - HB VAL 20 far 0 66 0 - 6.0-13.4 HB3 MET 11 - HB VAL 20 far 0 66 0 - 6.2-13.1 HB ILE 35 - HB2 GLN 58 far 0 87 0 - 6.3-6.5 HB3 LYS 78 - HB3 PRO 81 far 0 69 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 2741 from cnoeabs.peaks (2.39, 1.96, 31.62 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HB2 GLN 58 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 2742 from cnoeabs.peaks (2.27, 1.96, 31.62 ppm; 2.73 A): 2 out of 4 assignments used, quality = 0.99: * HG3 GLN 58 + HB2 GLN 58 OK 97 100 100 97 3.0-3.0 2.9=81, 2762/2.9=31...(13) HB2 PRO 81 + HB3 PRO 81 OK 74 74 100 100 1.8-1.8 1.8=100 HG3 MET 11 - HB VAL 20 far 0 39 0 - 7.6-12.4 HB2 PRO 84 - HB3 PRO 81 far 0 71 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 2743 from cnoeabs.peaks (8.21, 1.96, 31.62 ppm; 5.17 A): 2 out of 4 assignments used, quality = 1.00: * HE21 GLN 58 + HB2 GLN 58 OK 100 100 100 100 4.0-4.2 4.6=100 H GLU 22 + HB VAL 20 OK 51 51 100 100 4.9-5.1 4447/2.1=73, 64/4.4=68...(7) H LEU 79 - HB3 PRO 81 far 0 71 0 - 5.9-7.5 H LYS 56 - HB2 GLN 58 far 0 97 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 2745 from cnoeabs.peaks (8.64, 1.89, 31.62 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + HB3 GLN 58 OK 100 100 100 100 3.5-3.6 777=100, 776/1.8=88...(10) H VAL 47 - HB3 GLN 58 far 0 89 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2746 from cnoeabs.peaks (5.81, 1.89, 31.62 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HB3 GLN 58 OK 100 100 100 100 2.6-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 2747 from cnoeabs.peaks (1.96, 1.89, 31.62 ppm; 2.58 A): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 58 + HB3 GLN 58 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2748 from cnoeabs.peaks (1.89, 1.89, 31.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 GLN 58 + HB3 GLN 58 OK 100 100 - 100 Peak 2749 from cnoeabs.peaks (2.39, 1.89, 31.62 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HB3 GLN 58 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 2750 from cnoeabs.peaks (2.27, 1.89, 31.62 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HB3 GLN 58 OK 100 100 100 100 2.4-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 2751 from cnoeabs.peaks (8.21, 1.89, 31.62 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 58 + HB3 GLN 58 OK 100 100 100 100 4.4-4.5 4.6=100 H LYS 56 - HB3 GLN 58 far 0 97 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 2753 from cnoeabs.peaks (8.64, 2.39, 33.72 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + HG2 GLN 58 OK 100 100 100 100 3.2-3.4 778=100, 776/2.9=74...(15) H VAL 47 - HG2 GLN 58 far 0 89 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2754 from cnoeabs.peaks (5.81, 2.39, 33.72 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HG2 GLN 58 OK 100 100 100 100 2.6-3.0 2733=92, 2762/1.8=78...(25) Violated in 0 structures by 0.00 A. Peak 2755 from cnoeabs.peaks (1.96, 2.39, 33.72 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 58 + HG2 GLN 58 OK 100 100 100 100 2.4-2.5 2.9=100 HB2 GLU 51 - HG2 GLN 58 far 0 99 0 - 7.9-8.2 HB2 GLU 33 - HG2 GLN 58 far 0 87 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 2756 from cnoeabs.peaks (1.89, 2.39, 33.72 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HG2 GLN 58 OK 100 100 100 100 3.0-3.0 2.9=100 HB ILE 35 - HG2 GLN 58 far 0 87 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 2757 from cnoeabs.peaks (2.39, 2.39, 33.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HG2 GLN 58 OK 100 100 - 100 Peak 2758 from cnoeabs.peaks (2.27, 2.39, 33.72 ppm; 2.56 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HG2 GLN 58 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2759 from cnoeabs.peaks (8.21, 2.39, 33.72 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 58 + HG2 GLN 58 OK 100 100 100 100 2.2-2.3 3.5=100 H LYS 56 - HG2 GLN 58 far 0 97 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 2760 from cnoeabs.peaks (6.56, 2.39, 33.72 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 58 + HG2 GLN 58 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2761 from cnoeabs.peaks (8.64, 2.27, 33.72 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + HG3 GLN 58 OK 100 100 100 100 4.1-4.4 779=100, 778/1.8=91...(14) H VAL 47 - HG3 GLN 58 far 0 89 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 2762 from cnoeabs.peaks (5.81, 2.27, 33.72 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HG3 GLN 58 OK 100 100 100 100 2.3-2.5 2734=93, 2754/1.8=69...(22) Violated in 0 structures by 0.00 A. Peak 2763 from cnoeabs.peaks (1.96, 2.27, 33.72 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 58 + HG3 GLN 58 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 GLU 33 - HG3 GLN 58 far 0 87 0 - 7.8-8.2 HB2 GLU 51 - HG3 GLN 58 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (1.89, 2.27, 33.72 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HG3 GLN 58 OK 100 100 100 100 2.4-2.5 2.9=100 HB ILE 35 - HG3 GLN 58 far 0 87 0 - 4.1-4.4 Violated in 0 structures by 0.00 A. Peak 2765 from cnoeabs.peaks (2.39, 2.27, 33.72 ppm; 2.46 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + HG3 GLN 58 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2766 from cnoeabs.peaks (2.27, 2.27, 33.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HG3 GLN 58 OK 100 100 - 100 Peak 2767 from cnoeabs.peaks (8.21, 2.27, 33.72 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HE21 GLN 58 + HG3 GLN 58 OK 100 100 100 100 2.8-3.0 3.5=100 H LYS 56 - HG3 GLN 58 far 0 97 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 2768 from cnoeabs.peaks (6.56, 2.27, 33.72 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 58 + HG3 GLN 58 OK 100 100 100 100 3.7-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2769 from cnoeabs.peaks (8.84, 4.06, 44.69 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HA2 GLY 59 OK 100 100 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2770 from cnoeabs.peaks (4.06, 4.06, 44.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 59 + HA2 GLY 59 OK 100 100 - 100 Peak 2771 from cnoeabs.peaks (4.45, 4.06, 44.69 ppm; 2.81 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 59 + HA2 GLY 59 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2772 from cnoeabs.peaks (8.84, 4.45, 44.69 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HA3 GLY 59 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from cnoeabs.peaks (4.06, 4.45, 44.69 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 59 + HA3 GLY 59 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 61 - HA3 GLY 59 far 0 90 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 2774 from cnoeabs.peaks (4.45, 4.45, 44.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 59 + HA3 GLY 59 OK 100 100 - 100 Peak 2775 from cnoeabs.peaks (8.31, 6.08, 49.56 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 60 + HA ALA 60 OK 100 100 100 100 2.9-2.9 3.0=100 H TYR 70 - HA ALA 60 far 0 71 0 - 6.0-6.4 H LYS 64 - HA ALA 60 far 0 85 0 - 8.0-8.4 H GLU 37 - HA ALA 60 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2776 from cnoeabs.peaks (6.08, 6.08, 49.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + HA ALA 60 OK 100 100 - 100 Peak 2777 from cnoeabs.peaks (1.31, 6.08, 49.56 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 60 + HA ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 45 - HA ALA 60 far 0 99 0 - 4.9-7.7 HB3 LYS 68 - HA ALA 60 far 0 89 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2778 from cnoeabs.peaks (8.31, 1.31, 23.27 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 60 + QB ALA 60 OK 100 100 100 100 2.4-2.5 2.9=100 H TYR 70 - QB ALA 60 far 0 71 0 - 6.6-6.9 H GLU 37 - QB ALA 60 far 0 99 0 - 7.3-7.9 H LYS 64 - QB ALA 60 far 0 85 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2779 from cnoeabs.peaks (6.08, 1.31, 23.27 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 60 + QB ALA 60 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2780 from cnoeabs.peaks (1.31, 1.31, 23.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 60 + QB ALA 60 OK 100 100 - 100 Peak 2781 from cnoeabs.peaks (8.53, 4.49, 45.16 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA2 GLY 61 OK 100 100 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2782 from cnoeabs.peaks (4.49, 4.49, 45.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 61 + HA2 GLY 61 OK 100 100 - 100 Peak 2783 from cnoeabs.peaks (4.08, 4.49, 45.16 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 61 + HA2 GLY 61 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 59 - HA2 GLY 61 far 0 90 0 - 6.6-7.0 HA LYS 91 - HA2 GLY 61 far 0 65 0 - 8.2-40.1 Violated in 0 structures by 0.00 A. Peak 2784 from cnoeabs.peaks (8.53, 4.08, 45.16 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA3 GLY 61 OK 100 100 100 100 2.6-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2785 from cnoeabs.peaks (4.49, 4.08, 45.16 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 61 + HA3 GLY 61 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2786 from cnoeabs.peaks (4.08, 4.08, 45.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA3 GLY 61 + HA3 GLY 61 OK 100 100 - 100 HA3 GLY 54 + HA3 GLY 54 OK 93 93 - 100 Peak 2787 from cnoeabs.peaks (8.89, 4.71, 59.42 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + HA SER 62 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2788 from cnoeabs.peaks (4.71, 4.71, 59.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 62 + HA SER 62 OK 100 100 - 100 Peak 2789 from cnoeabs.peaks (4.12, 4.71, 59.42 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 62 + HA SER 62 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2790 from cnoeabs.peaks (3.99, 4.71, 59.42 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 62 + HA SER 62 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2791 from cnoeabs.peaks (8.89, 4.12, 63.26 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + HB2 SER 62 OK 100 100 100 100 2.4-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 2792 from cnoeabs.peaks (4.71, 4.12, 63.26 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 62 + HB2 SER 62 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2793 from cnoeabs.peaks (4.12, 4.12, 63.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 62 + HB2 SER 62 OK 100 100 - 100 Peak 2794 from cnoeabs.peaks (3.99, 4.12, 63.26 ppm; 2.79 A): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 62 + HB2 SER 62 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2795 from cnoeabs.peaks (8.89, 3.99, 63.26 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + HB3 SER 62 OK 100 100 100 100 2.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2796 from cnoeabs.peaks (4.71, 3.99, 63.26 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HA SER 62 + HB3 SER 62 OK 100 100 100 100 2.2-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 2797 from cnoeabs.peaks (4.12, 3.99, 63.26 ppm; 2.70 A): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 62 + HB3 SER 62 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2798 from cnoeabs.peaks (3.99, 3.99, 63.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 62 + HB3 SER 62 OK 100 100 - 100 Peak 2799 from cnoeabs.peaks (7.52, 4.62, 51.74 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + HA ASN 63 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 69 - HA ASN 63 far 0 100 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 2800 from cnoeabs.peaks (4.62, 4.62, 51.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 63 + HA ASN 63 OK 100 100 - 100 Peak 2801 from cnoeabs.peaks (2.91, 4.62, 51.74 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 63 + HA ASN 63 OK 100 100 100 100 2.2-2.6 3.0=100 HE3 LYS 65 - HA ASN 63 far 0 60 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 2802 from cnoeabs.peaks (2.86, 4.62, 51.74 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 63 + HA ASN 63 OK 100 100 100 100 2.3-2.8 3.0=100 HE2 LYS 65 - HA ASN 63 far 0 85 0 - 7.0-9.9 HE3 LYS 65 - HA ASN 63 far 0 76 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 2804 from cnoeabs.peaks (6.76, 4.62, 51.74 ppm; 6.10 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 63 + HA ASN 63 OK 100 100 100 100 5.1-5.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 2805 from cnoeabs.peaks (7.52, 2.91, 40.65 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + HB2 ASN 63 OK 100 100 100 100 3.8-4.0 4.0=100 H ALA 69 - HB2 ASN 63 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 2806 from cnoeabs.peaks (4.62, 2.91, 40.65 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 63 + HB2 ASN 63 OK 100 100 100 100 2.2-2.6 3.0=100 HA ASP 43 - HB2 ASN 63 far 0 89 0 - 8.2-11.6 HA HIS 42 - HB2 ASN 63 far 0 97 0 - 8.9-14.7 HA THR 38 - HB2 ASN 63 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2807 from cnoeabs.peaks (2.91, 2.91, 40.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 63 + HB2 ASN 63 OK 100 100 - 100 Peak 2808 from cnoeabs.peaks (2.86, 2.91, 40.65 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 63 + HB2 ASN 63 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 65 - HB2 ASN 63 far 0 85 0 - 4.4-8.5 HE3 LYS 65 - HB2 ASN 63 far 0 76 0 - 4.7-8.3 Violated in 0 structures by 0.00 A. Peak 2809 from cnoeabs.peaks (7.58, 2.91, 40.65 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 63 + HB2 ASN 63 OK 100 100 100 100 3.3-3.4 3.5=100 H LYS 44 - HB2 ASN 63 far 0 96 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 2810 from cnoeabs.peaks (6.76, 2.91, 40.65 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 63 + HB2 ASN 63 OK 100 100 100 100 4.0-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2811 from cnoeabs.peaks (7.52, 2.86, 40.65 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + HB3 ASN 63 OK 100 100 100 100 3.6-3.9 4.0=100 H ALA 69 - HB3 ASN 63 far 0 100 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2812 from cnoeabs.peaks (4.62, 2.86, 40.65 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HA ASN 63 + HB3 ASN 63 OK 100 100 100 100 2.3-2.8 3.0=100 HA HIS 42 - HB3 ASN 63 far 0 97 0 - 8.1-15.5 HA ASP 43 - HB3 ASN 63 far 0 89 0 - 8.2-11.4 HA THR 38 - HB3 ASN 63 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 2813 from cnoeabs.peaks (2.91, 2.86, 40.65 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 63 + HB3 ASN 63 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 65 - HB3 ASN 63 far 0 60 0 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 2814 from cnoeabs.peaks (2.86, 2.86, 40.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 63 + HB3 ASN 63 OK 100 100 - 100 Peak 2815 from cnoeabs.peaks (7.58, 2.86, 40.65 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HD21 ASN 63 + HB3 ASN 63 OK 100 100 100 100 2.1-2.2 3.5=100 H LYS 44 - HB3 ASN 63 far 0 96 0 - 5.9-9.9 Violated in 0 structures by 0.00 A. Peak 2816 from cnoeabs.peaks (6.76, 2.86, 40.65 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HD22 ASN 63 + HB3 ASN 63 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2817 from cnoeabs.peaks (8.29, 3.28, 60.43 ppm; 4.32 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 64 + HA LYS 64 OK 100 100 100 100 2.7-2.8 3.0=100 H VAL 66 - HA LYS 64 far 3 60 5 - 4.9-5.1 H GLU 37 - HA LYS 64 far 0 65 0 - 8.3-9.1 H ALA 60 - HA LYS 64 far 0 85 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2818 from cnoeabs.peaks (3.28, 3.28, 60.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + HA LYS 64 OK 100 100 - 100 Peak 2819 from cnoeabs.peaks (1.36, 3.28, 60.43 ppm; 3.04 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + HA LYS 64 OK 100 100 100 100 2.8-3.0 3.0=100 QB ALA 67 + HA LYS 64 OK 93 98 100 95 2.6-2.8 4172=65, 2.9/1046=32...(13) HG2 LYS 68 - HA LYS 64 far 0 99 0 - 3.8-6.8 QB ALA 69 - HA LYS 64 far 0 76 0 - 7.1-7.3 HG2 LYS 44 - HA LYS 64 far 0 99 0 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 2820 from cnoeabs.peaks (1.44, 3.28, 60.43 ppm; 3.34 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 64 + HA LYS 64 OK 100 100 100 100 2.7-2.9 3.0=100 HD2 LYS 64 + HA LYS 64 OK 46 92 50 99 3.5-4.6 2.9/2822=50, 2.9/2821=45...(23) HG2 LYS 65 - HA LYS 64 far 0 100 0 - 5.3-7.7 HB3 LEU 34 - HA LYS 64 far 0 85 0 - 5.8-7.5 HD2 LYS 44 - HA LYS 64 far 0 83 0 - 8.3-9.0 HB3 ARG 45 - HA LYS 64 far 0 95 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2821 from cnoeabs.peaks (0.58, 3.28, 60.43 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HA LYS 64 OK 100 100 100 100 2.4-3.4 1.8/2822=81, 4.1=76...(21) Violated in 0 structures by 0.00 A. Peak 2822 from cnoeabs.peaks (0.70, 3.28, 60.43 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 64 + HA LYS 64 OK 100 100 100 100 2.0-2.7 2858=70, 1.8/2821=64...(22) QG2 VAL 20 - HA LYS 64 far 0 73 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 2823 from cnoeabs.peaks (1.46, 3.28, 60.43 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.96: HB3 LYS 64 + HA LYS 64 OK 92 92 100 100 2.7-2.9 3.0=100 * HD2 LYS 64 + HA LYS 64 OK 50 100 50 99 3.5-4.6 2.9/2822=51, 2.9/2821=46...(23) HG2 LYS 65 - HA LYS 64 far 0 97 0 - 5.3-7.7 HB3 ARG 45 - HA LYS 64 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2824 from cnoeabs.peaks (1.52, 3.28, 60.43 ppm; 4.59 A increased from 4.32 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 64 + HA LYS 64 OK 100 100 100 100 3.3-4.5 2.9/2822=84, 5.0=79...(23) HG2 GLU 37 - HA LYS 64 far 0 78 0 - 6.6-8.7 HB3 LYS 44 - HA LYS 64 far 0 89 0 - 6.9-10.1 QB ALA 71 - HA LYS 64 far 0 100 0 - 7.1-7.3 HG LEU 34 - HA LYS 64 far 0 98 0 - 7.1-7.5 HB2 ARG 45 - HA LYS 64 far 0 92 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2825 from cnoeabs.peaks (2.74, 3.28, 60.43 ppm; 5.40 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HA LYS 64 OK 100 100 100 100 4.3-5.8 3.8/2822=87, 3.8/2821=84...(26) HE3 LYS 64 + HA LYS 64 OK 100 100 100 100 4.3-5.6 3.8/2822=87, 3.8/2821=84...(21) Violated in 0 structures by 0.00 A. Peak 2826 from cnoeabs.peaks (2.74, 3.28, 60.43 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HA LYS 64 OK 100 100 100 100 4.3-5.6 3.8/2822=87, 3.8/2821=84...(21) HE2 LYS 64 + HA LYS 64 OK 100 100 100 100 4.3-5.8 3.8/2822=87, 3.8/2821=84...(26) HE3 LYS 44 - HA LYS 64 far 0 60 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 2827 from cnoeabs.peaks (8.29, 1.36, 32.26 ppm; 5.21 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.1-2.2 4.0=100 H VAL 66 + HB2 LYS 64 OK 40 60 75 89 5.6-5.9 4.6/292=73, 1041/3.0=42 H GLU 37 - HB2 LYS 64 far 0 65 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2828 from cnoeabs.peaks (3.28, 1.36, 32.26 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2829 from cnoeabs.peaks (1.36, 1.36, 32.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 64 + HB2 LYS 64 OK 100 100 - 100 Peak 2830 from cnoeabs.peaks (1.44, 1.36, 32.26 ppm; 2.93 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 64 + HB2 LYS 64 OK 36 92 40 98 2.3-4.1 3.8=47, 1.8/2879=45...(25) HG2 LYS 65 - HB2 LYS 64 far 0 100 0 - 3.8-7.2 HB3 LEU 34 - HB2 LYS 64 far 0 85 0 - 6.7-8.4 HD2 LYS 44 - HB2 LYS 64 far 0 83 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 2831 from cnoeabs.peaks (0.58, 1.36, 32.26 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2832 from cnoeabs.peaks (0.70, 1.36, 32.26 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.4-2.8 3.0=100 QG2 VAL 20 - HB2 LYS 64 far 0 73 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 2833 from cnoeabs.peaks (1.46, 1.36, 32.26 ppm; 2.91 A): 2 out of 3 assignments used, quality = 0.95: HB3 LYS 64 + HB2 LYS 64 OK 92 92 100 100 1.8-1.8 1.8=100 * HD2 LYS 64 + HB2 LYS 64 OK 39 100 40 98 2.3-4.1 3.8=47, 1.8/2879=44...(25) HG2 LYS 65 - HB2 LYS 64 far 0 97 0 - 3.8-7.2 Violated in 0 structures by 0.00 A. Peak 2834 from cnoeabs.peaks (1.52, 1.36, 32.26 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.3-3.6 3.8=98, 2844/1.8=59...(24) HG2 GLU 37 - HB2 LYS 64 far 0 78 0 - 6.1-8.7 HB3 LYS 44 - HB2 LYS 64 far 0 89 0 - 6.7-10.1 HG LEU 34 - HB2 LYS 64 far 0 98 0 - 8.1-8.9 QB ALA 71 - HB2 LYS 64 far 0 100 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2835 from cnoeabs.peaks (2.74, 1.36, 32.26 ppm; 5.40 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HB2 LYS 64 OK 100 100 100 100 3.6-5.0 4.9=100 HE3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 3.2-4.9 4.9=100 Violated in 0 structures by 0.00 A. Peak 2836 from cnoeabs.peaks (2.74, 1.36, 32.26 ppm; 5.40 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 3.2-4.9 4.9=100 HE2 LYS 64 + HB2 LYS 64 OK 100 100 100 100 3.6-5.0 4.9=100 HE3 LYS 44 - HB2 LYS 64 far 6 60 10 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 2837 from cnoeabs.peaks (8.29, 1.44, 32.26 ppm; 5.24 A): 2 out of 5 assignments used, quality = 1.00: * H LYS 64 + HB3 LYS 64 OK 100 100 100 100 3.2-3.5 4.0=100 H VAL 66 + HB3 LYS 64 OK 54 60 100 89 5.4-5.7 4.6/4024=61, 1041/3.0=42...(4) H GLU 37 - HB3 ARG 45 far 0 33 0 - 6.3-8.6 H ALA 60 - HB3 ARG 45 far 0 46 0 - 8.9-10.6 H LYS 64 - HB3 ARG 45 far 0 62 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2838 from cnoeabs.peaks (3.28, 1.44, 32.26 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 64 - HB3 ARG 45 far 0 62 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2839 from cnoeabs.peaks (1.36, 1.44, 32.26 ppm; 2.91 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 68 - HB3 LYS 64 far 0 99 0 - 4.0-6.6 QB ALA 67 - HB3 LYS 64 far 0 98 0 - 4.8-5.1 HG2 LYS 44 - HB3 ARG 45 far 0 59 0 - 5.9-7.5 QB ALA 67 - HB3 ARG 45 far 0 58 0 - 7.0-7.5 QB ALA 69 - HB3 LYS 64 far 0 76 0 - 7.4-7.7 HG2 LYS 44 - HB3 LYS 64 far 0 99 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 2840 from cnoeabs.peaks (1.44, 1.44, 32.26 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 64 + HB3 LYS 64 OK 100 100 - 100 HB3 ARG 45 + HB3 ARG 45 OK 54 54 - 100 Peak 2841 from cnoeabs.peaks (0.58, 1.44, 32.26 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2842 from cnoeabs.peaks (0.70, 1.44, 32.26 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.8-3.0 3.0=100 QG2 VAL 20 - HB3 LYS 64 far 0 73 0 - 6.5-6.8 HG3 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2843 from cnoeabs.peaks (1.46, 1.44, 32.26 ppm; diagonal): 2 out of 2 assignments used, quality = 0.97: HB3 LYS 64 + HB3 LYS 64 OK 92 92 - 100 HB3 ARG 45 + HB3 ARG 45 OK 61 61 - 100 Reference assignment not found: HD2 LYS 64 - HB3 LYS 64 Peak 2844 from cnoeabs.peaks (1.52, 1.44, 32.26 ppm; 3.08 A): 2 out of 8 assignments used, quality = 0.99: * HD3 LYS 64 + HB3 LYS 64 OK 98 100 100 98 1.9-3.1 3.8=55, 2879/1.8=50...(21) HB2 ARG 45 + HB3 ARG 45 OK 51 51 100 100 1.8-1.8 1.8=100 HB3 LYS 44 - HB3 ARG 45 far 0 49 0 - 5.1-6.6 HG2 GLU 37 - HB3 ARG 45 far 0 41 0 - 6.5-10.2 HG2 GLU 37 - HB3 LYS 64 far 0 78 0 - 7.7-9.9 QB ALA 71 - HB3 LYS 64 far 0 100 0 - 8.2-8.5 HB3 LYS 44 - HB3 LYS 64 far 0 89 0 - 8.3-11.6 HG LEU 34 - HB3 LYS 64 far 0 98 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2845 from cnoeabs.peaks (2.74, 1.44, 32.26 ppm; 5.03 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.7-4.8 4.9=100 HE3 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.8-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 2846 from cnoeabs.peaks (2.74, 1.44, 32.26 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: * HE3 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.8-4.4 4.9=100 HE2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.7-4.8 4.9=100 HE3 LYS 44 - HB3 LYS 64 far 0 60 0 - 7.6-9.4 HE3 LYS 44 - HB3 ARG 45 far 0 30 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 2847 from cnoeabs.peaks (8.29, 0.58, 26.14 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 64 + HG2 LYS 64 OK 100 100 100 100 3.4-4.4 4.8=100 H VAL 66 - HG2 LYS 64 far 0 60 0 - 6.8-7.7 H GLU 37 - HG2 LYS 64 far 0 65 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2848 from cnoeabs.peaks (3.28, 0.58, 26.14 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.4-3.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 2849 from cnoeabs.peaks (1.36, 0.58, 26.14 ppm; 3.98 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 67 + HG2 LYS 64 OK 41 98 50 84 4.1-5.7 4172/2821=55...(6) HG2 LYS 68 + HG2 LYS 64 OK 21 99 35 61 3.5-8.4 5551/4870=40...(6) HG2 LYS 44 - HG2 LYS 64 far 0 99 0 - 7.7-12.2 QB ALA 69 - HG2 LYS 64 far 0 76 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (1.44, 0.58, 26.14 ppm; 3.76 A): 3 out of 5 assignments used, quality = 1.00: * HB3 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.4-2.8 3.0=100 HD2 LYS 64 + HG2 LYS 64 OK 92 92 100 100 2.2-2.9 2.9=100 HB3 LEU 34 + HG2 LYS 64 OK 23 85 40 67 4.1-6.5 6035/4870=35, ~4677=32...(4) HG2 LYS 65 - HG2 LYS 64 far 0 100 0 - 5.9-9.2 HD2 LYS 44 - HG2 LYS 64 far 0 83 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 2851 from cnoeabs.peaks (0.58, 0.58, 26.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HG2 LYS 64 OK 100 100 - 100 Peak 2852 from cnoeabs.peaks (0.70, 0.58, 26.14 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 64 + HG2 LYS 64 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 VAL 20 - HG2 LYS 64 far 0 73 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 2853 from cnoeabs.peaks (1.46, 0.58, 26.14 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 64 + HG2 LYS 64 OK 92 92 100 100 2.4-2.8 3.0=100 HG2 LYS 65 - HG2 LYS 64 far 0 97 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2854 from cnoeabs.peaks (1.52, 0.58, 26.14 ppm; 4.12 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 GLU 37 - HG2 LYS 64 far 0 78 0 - 5.5-8.3 HG LEU 34 - HG2 LYS 64 far 0 98 0 - 6.0-7.0 QB ALA 71 - HG2 LYS 64 far 0 100 0 - 7.4-9.6 HB3 LYS 44 - HG2 LYS 64 far 0 89 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 2855 from cnoeabs.peaks (2.74, 0.58, 26.14 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.3-4.0 3.8=100 HE3 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.0-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 2856 from cnoeabs.peaks (2.74, 0.58, 26.14 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.0-3.5 3.8=100 HE2 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.3-4.0 3.8=100 HE3 LYS 44 - HG2 LYS 64 far 0 60 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 2857 from cnoeabs.peaks (8.29, 0.70, 26.14 ppm; 5.16 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 64 + HG3 LYS 64 OK 100 100 100 100 3.3-3.7 4.8=100 H VAL 66 - HG3 LYS 64 far 0 60 0 - 6.9-7.3 H GLU 37 - HG3 LYS 64 far 0 65 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 2858 from cnoeabs.peaks (3.28, 0.70, 26.14 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.0-2.7 2822=100, 2821/1.8=79...(22) Violated in 0 structures by 0.00 A. Peak 2859 from cnoeabs.peaks (1.36, 0.70, 26.14 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.4-2.8 3.0=100 QB ALA 67 + HG3 LYS 64 OK 55 98 60 93 4.2-4.8 4172/2822=58...(8) HG2 LYS 68 - HG3 LYS 64 far 0 99 0 - 4.6-7.8 HG2 LYS 44 - HG3 LYS 64 far 0 99 0 - 7.4-10.7 QB ALA 69 - HG3 LYS 64 far 0 76 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.44, 0.70, 26.14 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 LYS 64 + HG3 LYS 64 OK 92 92 100 100 2.2-2.8 2.9=100 HB3 LEU 34 - HG3 LYS 64 far 4 85 5 - 4.2-6.0 HG2 LYS 65 - HG3 LYS 64 far 0 100 0 - 6.2-9.1 HD2 LYS 44 - HG3 LYS 64 far 0 83 0 - 7.9-8.6 HB3 ARG 45 - HG3 LYS 64 far 0 95 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2861 from cnoeabs.peaks (0.58, 0.70, 26.14 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HG3 LYS 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2862 from cnoeabs.peaks (0.70, 0.70, 26.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 64 + HG3 LYS 64 OK 100 100 - 100 Peak 2863 from cnoeabs.peaks (1.46, 0.70, 26.14 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 LYS 64 + HG3 LYS 64 OK 92 92 100 100 2.8-3.0 3.0=100 HG2 LYS 65 - HG3 LYS 64 far 0 97 0 - 6.2-9.1 HB3 ARG 45 - HG3 LYS 64 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2864 from cnoeabs.peaks (1.52, 0.70, 26.14 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.7-2.9 2.9=100 HG2 GLU 37 - HG3 LYS 64 far 0 78 0 - 5.2-7.0 HG LEU 34 - HG3 LYS 64 far 0 98 0 - 5.7-6.2 HB3 LYS 44 - HG3 LYS 64 far 0 89 0 - 7.5-10.4 QB ALA 71 - HG3 LYS 64 far 0 100 0 - 7.9-8.7 HB2 ARG 45 - HG3 LYS 64 far 0 92 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2865 from cnoeabs.peaks (2.74, 0.70, 26.14 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.6-4.1 3.8=100 HE3 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.0-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 2866 from cnoeabs.peaks (2.74, 0.70, 26.14 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.0-4.1 3.8=100 HE2 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.6-4.1 3.8=100 HE3 LYS 44 - HG3 LYS 64 far 0 60 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 2867 from cnoeabs.peaks (8.29, 1.46, 29.20 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 64 + HD2 LYS 64 OK 100 100 100 100 4.3-5.6 6.2=100 H VAL 66 - HD2 LYS 64 far 0 60 0 - 7.8-8.9 H GLU 37 - HD2 LYS 64 far 0 65 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2868 from cnoeabs.peaks (3.28, 1.46, 29.20 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + HD2 LYS 64 OK 100 100 100 100 3.5-4.6 5.0=100 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.36, 1.46, 29.20 ppm; 4.26 A increased from 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.3-4.1 3.8=100 HG2 LYS 68 - HD2 LYS 64 poor 19 99 30 63 4.1-8.3 5551/5438=49...(5) QB ALA 67 - HD2 LYS 64 far 0 98 0 - 5.0-6.5 QB ALA 69 - HD2 LYS 64 far 0 76 0 - 9.1-10.4 HG2 LYS 44 - HD2 LYS 64 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2870 from cnoeabs.peaks (1.44, 1.46, 29.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: HD2 LYS 64 + HD2 LYS 64 OK 92 92 - 100 Reference assignment not found: HB3 LYS 64 - HD2 LYS 64 Peak 2871 from cnoeabs.peaks (0.58, 1.46, 29.20 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2872 from cnoeabs.peaks (0.70, 1.46, 29.20 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.2-2.8 2.9=100 QG2 VAL 20 - HD2 LYS 64 far 0 73 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 2873 from cnoeabs.peaks (1.46, 1.46, 29.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 64 + HD2 LYS 64 OK 100 100 - 100 Peak 2874 from cnoeabs.peaks (1.52, 1.46, 29.20 ppm; 2.43 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 64 + HD2 LYS 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 34 - HD2 LYS 64 far 0 98 0 - 5.3-7.9 HG2 GLU 37 - HD2 LYS 64 far 0 78 0 - 5.7-8.3 QB ALA 71 - HD2 LYS 64 far 0 100 0 - 7.7-9.8 HB3 LYS 44 - HD2 LYS 64 far 0 89 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2875 from cnoeabs.peaks (2.74, 1.46, 29.20 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2876 from cnoeabs.peaks (2.74, 1.46, 29.20 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 44 - HD2 LYS 64 far 0 60 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 2878 from cnoeabs.peaks (3.28, 1.52, 29.20 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 64 + HD3 LYS 64 OK 100 100 100 100 3.3-4.5 5.0=100 Violated in 0 structures by 0.00 A. Peak 2879 from cnoeabs.peaks (1.36, 1.52, 29.20 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.3-3.6 2834=80, 1.8/2844=54...(24) HG2 LYS 68 - HD3 LYS 64 poor 15 99 30 49 3.3-8.1 5551/5439=30, 2869/1.8=8...(6) QB ALA 67 - HD3 LYS 64 far 0 98 0 - 5.0-6.5 QB ALA 69 - HD3 LYS 64 far 0 76 0 - 8.1-9.8 HG2 LYS 44 - HD3 LYS 64 far 0 99 0 - 10.0-13.3 Violated in 2 structures by 0.01 A. Peak 2880 from cnoeabs.peaks (1.44, 1.52, 29.20 ppm; 2.44 A): 2 out of 5 assignments used, quality = 0.98: HD2 LYS 64 + HD3 LYS 64 OK 92 92 100 100 1.8-1.8 1.8=100 * HB3 LYS 64 + HD3 LYS 64 OK 81 100 95 85 1.9-3.1 2844=32, 1.8/2879=29...(21) HB3 LEU 34 - HD3 LYS 64 far 0 85 0 - 4.3-6.1 HG2 LYS 65 - HD3 LYS 64 far 0 100 0 - 5.2-8.1 HD2 LYS 44 - HD3 LYS 64 far 0 83 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2881 from cnoeabs.peaks (0.58, 1.52, 29.20 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2882 from cnoeabs.peaks (0.70, 1.52, 29.20 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.7-2.9 2.9=100 QG2 VAL 20 - HD3 LYS 64 far 0 73 0 - 6.5-8.4 QG1 VAL 50 - HD3 LYS 64 far 0 98 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2883 from cnoeabs.peaks (1.46, 1.52, 29.20 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 64 + HD3 LYS 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 64 + HD3 LYS 64 OK 72 92 95 83 1.9-3.1 2844=28, 1.8/2879=28...(21) HG2 LYS 65 - HD3 LYS 64 far 0 97 0 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 2884 from cnoeabs.peaks (1.52, 1.52, 29.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 64 + HD3 LYS 64 OK 100 100 - 100 Peak 2885 from cnoeabs.peaks (2.74, 1.52, 29.20 ppm; 3.48 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2886 from cnoeabs.peaks (2.74, 1.52, 29.20 ppm; 3.48 A): 2 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 44 - HD3 LYS 64 far 0 60 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (1.36, 2.74, 41.78 ppm; 4.08 A increased from 3.84 A): 2 out of 9 assignments used, quality = 0.95: HB2 LYS 64 + HE3 LYS 64 OK 90 100 90 100 3.2-4.9 2834/3.0=66, 4.9=57...(21) * HB2 LYS 64 + HE2 LYS 64 OK 55 100 55 100 3.6-5.0 2834/3.0=66, 4.9=57...(25) HG2 LYS 68 - HE3 LYS 64 far 15 99 15 - 3.7-8.4 HG2 LYS 68 - HE2 LYS 64 far 0 99 0 - 4.8-8.1 QB ALA 67 - HE3 LYS 64 far 0 98 0 - 5.8-7.1 QB ALA 67 - HE2 LYS 64 far 0 98 0 - 5.8-7.3 QB ALA 69 - HE3 LYS 64 far 0 76 0 - 8.4-11.0 QB ALA 69 - HE2 LYS 64 far 0 76 0 - 8.5-11.4 HG2 LYS 44 - HE3 LYS 64 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2890 from cnoeabs.peaks (1.44, 2.74, 41.78 ppm; 3.23 A): 4 out of 10 assignments used, quality = 1.00: HD2 LYS 64 + HE2 LYS 64 OK 92 92 100 100 2.2-3.0 3.0=100 HD2 LYS 64 + HE3 LYS 64 OK 92 92 100 100 2.3-3.0 3.0=100 HB3 LYS 64 + HE3 LYS 64 OK 68 100 70 98 2.8-4.4 2844/3.0=35, 1.8/2889=29...(22) HB3 LEU 34 + HE2 LYS 64 OK 21 85 40 60 3.2-5.3 3.1/6091=18...(8) ! HB3 LYS 64 - HE2 LYS 64 far 10 100 10 - 2.7-4.8 HB3 LEU 34 - HE3 LYS 64 far 4 85 5 - 3.2-6.3 HG2 LYS 65 - HE2 LYS 64 far 0 100 0 - 5.8-10.6 HG2 LYS 65 - HE3 LYS 64 far 0 100 0 - 6.3-9.4 HD2 LYS 44 - HE3 LYS 64 far 0 83 0 - 8.0-11.8 HD2 LYS 44 - HE2 LYS 64 far 0 83 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2891 from cnoeabs.peaks (0.58, 2.74, 41.78 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: * HG2 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.3-4.0 3.8=93, 1.8/2892=36...(25) HG2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.0-3.5 3.8=93, 1.8/2892=36...(21) Violated in 0 structures by 0.00 A. Peak 2892 from cnoeabs.peaks (0.70, 2.74, 41.78 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.6-4.1 3.8=97, 1.8/2891=38...(24) HG3 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.0-4.1 3.8=97, 1.8/2891=37...(19) QG2 VAL 20 - HE3 LYS 64 far 0 73 0 - 6.4-9.9 QG2 VAL 20 - HE2 LYS 64 far 0 73 0 - 6.6-10.0 Violated in 0 structures by 0.00 A. Peak 2893 from cnoeabs.peaks (1.46, 2.74, 41.78 ppm; 3.23 A): 3 out of 6 assignments used, quality = 1.00: * HD2 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 64 + HE3 LYS 64 OK 63 92 70 98 2.8-4.4 2844/3.0=32, 1.8/2889=29...(22) HB3 LYS 64 - HE2 LYS 64 far 9 92 10 - 2.7-4.8 HG2 LYS 65 - HE2 LYS 64 far 0 97 0 - 5.8-10.6 HG2 LYS 65 - HE3 LYS 64 far 0 97 0 - 6.3-9.4 Violated in 0 structures by 0.00 A. Peak 2894 from cnoeabs.peaks (1.52, 2.74, 41.78 ppm; 3.36 A): 2 out of 10 assignments used, quality = 1.00: * HD3 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 37 - HE3 LYS 64 far 0 78 0 - 4.8-9.9 HG LEU 34 - HE2 LYS 64 far 0 98 0 - 5.1-7.6 HG LEU 34 - HE3 LYS 64 far 0 98 0 - 5.3-7.7 HG2 GLU 37 - HE2 LYS 64 far 0 78 0 - 5.5-10.0 QB ALA 71 - HE3 LYS 64 far 0 100 0 - 7.9-10.4 QB ALA 71 - HE2 LYS 64 far 0 100 0 - 7.9-10.5 HB3 LYS 44 - HE3 LYS 64 far 0 88 0 - 8.3-14.0 HB3 LYS 44 - HE2 LYS 64 far 0 89 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2895 from cnoeabs.peaks (2.74, 2.74, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 64 + HE2 LYS 64 OK 100 100 - 100 HE3 LYS 64 + HE3 LYS 64 OK 100 100 - 100 Peak 2896 from cnoeabs.peaks (2.74, 2.74, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 64 + HE3 LYS 64 OK 100 100 - 100 HE2 LYS 64 + HE2 LYS 64 OK 100 100 - 100 Reference assignment not found: HE3 LYS 64 - HE2 LYS 64 Peak 2899 from cnoeabs.peaks (1.36, 2.74, 41.78 ppm; 4.08 A increased from 3.84 A): 3 out of 12 assignments used, quality = 0.98: * HB2 LYS 64 + HE3 LYS 64 OK 90 100 90 100 3.2-4.9 2834/3.0=66, 4.9=57...(21) HG2 LYS 44 + HE3 LYS 44 OK 57 57 100 100 3.0-3.9 3.5=100 HB2 LYS 64 + HE2 LYS 64 OK 55 100 55 100 3.6-5.0 2834/3.0=66, 4.9=57...(25) HG2 LYS 68 - HE3 LYS 64 far 15 99 15 - 3.7-8.4 HG2 LYS 68 - HE2 LYS 64 far 0 99 0 - 4.8-8.1 QB ALA 67 - HE3 LYS 64 far 0 98 0 - 5.8-7.1 QB ALA 67 - HE2 LYS 64 far 0 98 0 - 5.8-7.3 HB2 LYS 64 - HE3 LYS 44 far 0 60 0 - 5.8-7.7 QB ALA 67 - HE3 LYS 44 far 0 56 0 - 7.7-8.8 QB ALA 69 - HE3 LYS 64 far 0 76 0 - 8.4-11.0 QB ALA 69 - HE2 LYS 64 far 0 76 0 - 8.5-11.4 HG2 LYS 44 - HE3 LYS 64 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2900 from cnoeabs.peaks (1.44, 2.74, 41.78 ppm; 3.23 A): 5 out of 15 assignments used, quality = 1.00: HD2 LYS 64 + HE3 LYS 64 OK 92 92 100 100 2.3-3.0 3.0=100 HD2 LYS 64 + HE2 LYS 64 OK 92 92 100 100 2.2-3.0 3.0=100 * HB3 LYS 64 + HE3 LYS 64 OK 68 100 70 98 2.8-4.4 2844/3.0=35, 1.8/2889=29...(22) HD2 LYS 44 + HE3 LYS 44 OK 43 43 100 100 2.3-3.0 3.0=100 HB3 LEU 34 + HE2 LYS 64 OK 21 85 40 61 3.2-5.3 3.1/6091=18...(8) HB3 LYS 64 - HE2 LYS 64 far 10 100 10 - 2.7-4.8 HB3 LEU 34 - HE3 LYS 64 far 4 85 5 - 3.2-6.3 HG2 LYS 65 - HE2 LYS 64 far 0 100 0 - 5.8-10.6 HG2 LYS 65 - HE3 LYS 64 far 0 100 0 - 6.3-9.4 HB3 LYS 64 - HE3 LYS 44 far 0 60 0 - 7.6-9.4 HB3 ARG 45 - HE3 LYS 44 far 0 52 0 - 7.8-9.4 HD2 LYS 64 - HE3 LYS 44 far 0 50 0 - 8.0-10.8 HD2 LYS 44 - HE3 LYS 64 far 0 83 0 - 8.0-11.8 HG2 LYS 65 - HE3 LYS 44 far 0 59 0 - 8.3-10.9 HD2 LYS 44 - HE2 LYS 64 far 0 83 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2901 from cnoeabs.peaks (0.58, 2.74, 41.78 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: HG2 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.3-4.0 3.8=93, 1.8/2902=36...(25) * HG2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.0-3.5 3.8=93, 1.8/2902=36...(21) HG2 LYS 64 - HE3 LYS 44 far 0 60 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 2902 from cnoeabs.peaks (0.70, 2.74, 41.78 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.0-4.1 3.8=97, 1.8/2901=37...(19) HG3 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.6-4.1 3.8=97, 1.8/2901=38...(24) QG2 VAL 20 - HE3 LYS 64 far 0 73 0 - 6.4-9.9 QG2 VAL 20 - HE2 LYS 64 far 0 73 0 - 6.6-10.0 HG3 LYS 64 - HE3 LYS 44 far 0 60 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 2903 from cnoeabs.peaks (1.46, 2.74, 41.78 ppm; 3.23 A): 3 out of 10 assignments used, quality = 1.00: * HD2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 64 + HE3 LYS 64 OK 63 92 70 98 2.8-4.4 2844/3.0=32, 1.8/2889=29...(22) HB3 LYS 64 - HE2 LYS 64 far 9 92 10 - 2.7-4.8 HG2 LYS 65 - HE2 LYS 64 far 0 97 0 - 5.8-10.6 HG2 LYS 65 - HE3 LYS 64 far 0 97 0 - 6.3-9.4 HB3 LYS 64 - HE3 LYS 44 far 0 50 0 - 7.6-9.4 HB3 ARG 45 - HE3 LYS 44 far 0 60 0 - 7.8-9.4 HD2 LYS 64 - HE3 LYS 44 far 0 60 0 - 8.0-10.8 HG2 LYS 65 - HE3 LYS 44 far 0 55 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 2904 from cnoeabs.peaks (1.52, 2.74, 41.78 ppm; 3.36 A): 3 out of 14 assignments used, quality = 1.00: * HD3 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 44 + HE3 LYS 44 OK 41 47 90 97 2.8-4.6 2272/3.0=47, 4.8=34...(16) HG2 GLU 37 - HE3 LYS 44 far 0 40 0 - 4.8-8.7 HG2 GLU 37 - HE3 LYS 64 far 0 78 0 - 4.8-9.9 HG LEU 34 - HE2 LYS 64 far 0 98 0 - 5.1-7.6 HG LEU 34 - HE3 LYS 64 far 0 98 0 - 5.3-7.7 HG2 GLU 37 - HE2 LYS 64 far 0 78 0 - 5.5-10.0 HB2 ARG 45 - HE3 LYS 44 far 0 50 0 - 7.5-9.3 HD3 LYS 64 - HE3 LYS 44 far 0 60 0 - 7.9-10.7 QB ALA 71 - HE3 LYS 64 far 0 100 0 - 7.9-10.4 QB ALA 71 - HE2 LYS 64 far 0 100 0 - 7.9-10.5 HB3 LYS 44 - HE3 LYS 64 far 0 89 0 - 8.3-14.0 HB3 LYS 44 - HE2 LYS 64 far 0 88 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2905 from cnoeabs.peaks (2.74, 2.74, 41.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 64 + HE3 LYS 64 OK 100 100 - 100 HE2 LYS 64 + HE2 LYS 64 OK 100 100 - 100 Reference assignment not found: HE2 LYS 64 - HE3 LYS 64 Peak 2906 from cnoeabs.peaks (2.74, 2.74, 41.78 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HE3 LYS 64 + HE3 LYS 64 OK 100 100 - 100 HE2 LYS 64 + HE2 LYS 64 OK 100 100 - 100 HE3 LYS 44 + HE3 LYS 44 OK 29 29 - 100 Peak 2907 from cnoeabs.peaks (7.85, 3.74, 59.94 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + HA LYS 65 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2908 from cnoeabs.peaks (3.74, 3.74, 59.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HA LYS 65 OK 100 100 - 100 Peak 2909 from cnoeabs.peaks (1.79, 3.74, 59.94 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.8-3.0 3.0=100 QE MET 11 - HA LYS 65 far 0 85 0 - 5.7-7.9 HB2 MET 48 - HA LYS 65 far 0 99 0 - 7.2-7.6 HB2 GLU 37 - HA LYS 65 far 0 63 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2910 from cnoeabs.peaks (1.74, 3.74, 59.94 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + HA LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 MET 48 - HA LYS 65 far 0 90 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (1.45, 3.74, 59.94 ppm; 4.04 A increased from 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.7-3.9 3.7=100 HB3 LYS 64 + HA LYS 65 OK 86 100 100 87 3.8-4.0 4024/2.9=51, ~292=44...(7) HD2 LYS 64 - HA LYS 65 far 0 97 0 - 6.2-7.5 HB3 LEU 34 - HA LYS 65 far 0 73 0 - 9.2-10.8 HG LEU 12 - HA LYS 65 far 0 87 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2912 from cnoeabs.peaks (1.26, 3.74, 59.94 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * HG3 LYS 65 + HA LYS 65 OK 99 100 100 99 2.1-3.8 3.7=67, 816/2.9=43...(21) HB3 LYS 68 - HA LYS 65 poor 20 60 35 94 3.6-4.3 1.8/4177=48, 4.0/1050=31...(13) Violated in 4 structures by 0.10 A. Peak 2913 from cnoeabs.peaks (1.58, 3.74, 59.94 ppm; 3.54 A): 3 out of 4 assignments used, quality = 0.99: * HD2 LYS 65 + HA LYS 65 OK 90 100 90 100 2.9-4.7 2.8/2912=52, 4.6=45...(37) HD3 LYS 65 + HA LYS 65 OK 80 100 80 100 2.4-4.6 2.8/2912=52, 4.6=45...(37) HB2 LYS 68 + HA LYS 65 OK 70 71 100 98 2.8-2.9 1.8/4179=47, 4177=47...(13) HB2 LEU 12 - HA LYS 65 far 0 81 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2914 from cnoeabs.peaks (1.58, 3.74, 59.94 ppm; 3.54 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 65 + HA LYS 65 OK 90 100 90 100 2.9-4.7 2.8/2912=52, 4.6=45...(37) * HD3 LYS 65 + HA LYS 65 OK 80 100 80 100 2.4-4.6 2.8/2912=52, 4.6=45...(37) HB2 LYS 68 + HA LYS 65 OK 77 78 100 99 2.8-2.9 4177=52, 1.8/4179=47...(13) HB2 LEU 12 - HA LYS 65 far 0 87 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2915 from cnoeabs.peaks (2.88, 3.74, 59.94 ppm; 4.90 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.6-5.4 3.8/2912=68, 5.8=60...(30) HE3 LYS 65 + HA LYS 65 OK 95 100 95 100 3.3-5.8 3.8/2912=68, 5.8=60...(30) HB3 ASN 63 + HA LYS 65 OK 58 85 70 97 5.1-7.2 5410/2.9=61, 308/3.6=60...(9) HB2 ASN 18 - HA LYS 65 far 0 78 0 - 7.2-9.2 HB3 TYR 32 - HA LYS 65 far 0 71 0 - 7.2-7.5 HB3 ASN 18 - HA LYS 65 far 0 81 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (2.88, 3.74, 59.94 ppm; 4.90 A): 3 out of 7 assignments used, quality = 1.00: HE2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.6-5.4 3.8/2912=68, 5.8=60...(30) * HE3 LYS 65 + HA LYS 65 OK 95 100 95 100 3.3-5.8 3.8/2912=68, 5.8=60...(30) HB3 ASN 63 + HA LYS 65 OK 51 76 70 97 5.1-7.2 308/3.6=59, 5410/2.9=54...(9) HB2 ASN 63 - HA LYS 65 far 3 60 5 - 5.5-7.2 HB2 ASN 18 - HA LYS 65 far 0 68 0 - 7.2-9.2 HB3 TYR 32 - HA LYS 65 far 0 60 0 - 7.2-7.5 HB3 ASN 18 - HA LYS 65 far 0 71 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2917 from cnoeabs.peaks (7.85, 1.79, 31.71 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.1-2.8 813=100, 814/1.8=62...(18) H LYS 65 - HB2 GLU 37 far 0 60 0 - 7.8-10.7 H LEU 12 - HB2 LYS 65 far 0 97 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 2918 from cnoeabs.peaks (3.74, 1.79, 31.71 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 SER 36 - HB2 GLU 37 far 0 47 0 - 5.8-6.7 HA2 GLY 39 - HB2 GLU 37 far 0 46 0 - 6.3-9.3 HA2 GLY 40 - HB2 GLU 37 far 0 27 0 - 9.3-12.5 HA LYS 65 - HB2 GLU 37 far 0 60 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2919 from cnoeabs.peaks (1.79, 1.79, 31.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LYS 65 + HB2 LYS 65 OK 100 100 - 100 HB2 GLU 37 + HB2 GLU 37 OK 31 31 - 100 Peak 2920 from cnoeabs.peaks (1.74, 1.79, 31.71 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 48 - HB2 LYS 65 far 0 90 0 - 9.0-9.4 HB3 MET 48 - HB2 GLU 37 far 0 48 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2921 from cnoeabs.peaks (1.45, 1.79, 31.71 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: * HG2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 64 - HB2 LYS 65 far 0 100 0 - 4.6-5.7 HB3 LEU 34 - HB2 GLU 37 far 0 37 0 - 5.3-6.7 HD2 LYS 64 - HB2 GLU 37 far 0 55 0 - 5.5-7.5 HD2 LYS 44 - HB2 GLU 37 far 0 35 0 - 5.8-8.3 HB3 LYS 64 - HB2 GLU 37 far 0 59 0 - 6.6-9.1 HD2 LYS 64 - HB2 LYS 65 far 0 97 0 - 7.5-9.0 HB3 ARG 45 - HB2 GLU 37 far 0 57 0 - 7.8-10.1 HG LEU 12 - HB2 LYS 65 far 0 87 0 - 8.2-12.6 HG2 LYS 65 - HB2 GLU 37 far 0 60 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2922 from cnoeabs.peaks (1.26, 1.79, 31.71 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 LYS 68 - HB2 LYS 65 far 0 60 0 - 6.3-7.0 HD3 LYS 44 - HB2 GLU 37 far 0 32 0 - 7.2-9.8 HG3 LYS 65 - HB2 GLU 37 far 0 60 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2923 from cnoeabs.peaks (1.58, 1.79, 31.71 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.0-4.0 3.5=100 HD3 LYS 65 + HB2 LYS 65 OK 95 100 95 100 2.1-4.1 3.5=100 HB2 LYS 68 - HB2 LYS 65 far 0 71 0 - 5.4-5.6 HD2 LYS 65 - HB2 GLU 37 far 0 60 0 - 8.6-14.9 HB2 LEU 12 - HB2 LYS 65 far 0 81 0 - 8.9-13.5 HB2 LYS 68 - HB2 GLU 37 far 0 35 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2924 from cnoeabs.peaks (1.58, 1.79, 31.71 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.0-4.0 3.5=100 * HD3 LYS 65 + HB2 LYS 65 OK 95 100 95 100 2.1-4.1 3.5=100 HB2 LYS 68 - HB2 LYS 65 far 0 78 0 - 5.4-5.6 HD2 LYS 65 - HB2 GLU 37 far 0 59 0 - 8.6-14.9 HB2 LEU 12 - HB2 LYS 65 far 0 87 0 - 8.9-13.5 HB2 LYS 68 - HB2 GLU 37 far 0 40 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2925 from cnoeabs.peaks (2.88, 1.79, 31.71 ppm; 4.69 A): 3 out of 7 assignments used, quality = 1.00: HE3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.8-5.2 5.1=78, 2991/3.0=42...(45) * HE2 LYS 65 + HB2 LYS 65 OK 95 100 95 100 3.6-5.3 5.1=78, 2935/1.8=39...(46) HB3 ASN 63 + HB2 LYS 65 OK 72 85 95 89 3.5-5.4 308/302=60, 5410/813=56...(5) HB3 ASN 63 - HB2 GLU 37 far 0 44 0 - 7.6-10.4 HB2 ASN 18 - HB2 LYS 65 far 0 78 0 - 7.7-9.5 HB3 ASN 18 - HB2 LYS 65 far 0 81 0 - 8.6-9.8 HB3 TYR 32 - HB2 LYS 65 far 0 71 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2926 from cnoeabs.peaks (2.88, 1.79, 31.71 ppm; 4.69 A): 4 out of 9 assignments used, quality = 1.00: * HE3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.8-5.2 5.1=78, 2991/3.0=42...(45) HE2 LYS 65 + HB2 LYS 65 OK 95 100 95 100 3.6-5.3 5.1=78, 2936/1.8=38...(46) HB3 ASN 63 + HB2 LYS 65 OK 63 76 95 87 3.5-5.4 308/302=60, 5410/813=50...(5) HB2 ASN 63 + HB2 LYS 65 OK 36 60 80 75 4.0-5.5 5411/813=39, 309/302=26...(8) HB2 ASN 63 - HB2 GLU 37 far 0 29 0 - 7.1-10.4 HB3 ASN 63 - HB2 GLU 37 far 0 38 0 - 7.6-10.4 HB2 ASN 18 - HB2 LYS 65 far 0 68 0 - 7.7-9.5 HB3 ASN 18 - HB2 LYS 65 far 0 71 0 - 8.6-9.8 HB3 TYR 32 - HB2 LYS 65 far 0 60 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2927 from cnoeabs.peaks (7.85, 1.74, 31.71 ppm; 3.77 A increased from 3.35 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.1-3.6 814=100, 813/1.8=95...(17) H LEU 12 - HB3 LYS 65 far 0 97 0 - 8.4-12.1 H PHE 80 - HB3 GLN 55 far 0 74 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2928 from cnoeabs.peaks (3.74, 1.74, 31.71 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2929 from cnoeabs.peaks (1.79, 1.74, 31.71 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 78 - HB3 GLN 55 far 0 90 0 - 4.4-5.7 QE MET 11 - HB3 LYS 65 far 0 85 0 - 5.0-7.4 QB ALA 74 - HB3 GLN 55 far 0 84 0 - 6.0-6.7 HG3 GLU 51 - HB3 GLN 55 far 0 68 0 - 6.0-6.2 HG2 GLU 51 - HB3 GLN 55 far 0 70 0 - 7.0-7.3 HB2 LYS 91 - HB3 GLN 55 far 0 90 0 - 7.5-36.5 HB2 LYS 44 - HB3 LYS 65 far 0 65 0 - 9.5-12.3 HB2 MET 48 - HB3 LYS 65 far 0 99 0 - 9.5-9.9 HB2 ARG 27 - HB3 GLN 55 far 0 84 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2930 from cnoeabs.peaks (1.74, 1.74, 31.71 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + HB3 LYS 65 OK 100 100 - 100 HB3 GLN 55 + HB3 GLN 55 OK 81 81 - 100 Peak 2931 from cnoeabs.peaks (1.45, 1.74, 31.71 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 64 - HB3 LYS 65 far 0 100 0 - 5.6-5.9 HG3 LYS 78 - HB3 GLN 55 far 0 85 0 - 6.7-7.0 HG LEU 12 - HB3 LYS 65 far 0 87 0 - 7.8-11.5 HD2 LYS 64 - HB3 LYS 65 far 0 97 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 2932 from cnoeabs.peaks (1.26, 1.74, 31.71 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 68 - HB3 LYS 65 far 0 60 0 - 5.4-6.6 HB2 LEU 79 - HB3 GLN 55 far 0 84 0 - 7.4-8.3 HG3 LYS 56 - HB3 GLN 55 far 0 78 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 2933 from cnoeabs.peaks (1.58, 1.74, 31.71 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-3.9 3.5=100 HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-3.6 3.5=100 HB2 LYS 68 - HB3 LYS 65 far 0 71 0 - 4.9-5.2 HB2 LEU 12 - HB3 LYS 65 far 0 81 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 2934 from cnoeabs.peaks (1.58, 1.74, 31.71 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-3.6 3.5=100 HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-3.9 3.5=100 HB2 LYS 68 - HB3 LYS 65 far 0 78 0 - 4.9-5.2 HB2 LEU 12 - HB3 LYS 65 far 0 87 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (2.88, 1.74, 31.71 ppm; 4.77 A): 2 out of 7 assignments used, quality = 1.00: * HE2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-4.8 5.1=82, 3.0/2970=44...(42) HE3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.6 5.1=82, 3.0/2970=44...(41) HB3 ASN 63 - HB3 LYS 65 far 8 85 10 - 5.1-7.0 HB2 ASN 18 - HB3 LYS 65 far 0 78 0 - 6.3-8.1 HB2 ASP 53 - HB3 GLN 55 far 0 78 0 - 6.6-7.7 HB3 ASN 18 - HB3 LYS 65 far 0 81 0 - 7.1-8.3 HB3 TYR 32 - HB3 LYS 65 far 0 71 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (2.88, 1.74, 31.71 ppm; 4.77 A): 2 out of 8 assignments used, quality = 1.00: * HE3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.6 5.1=82, 3.0/2970=44...(41) HE2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-4.8 5.1=82, 3.0/2970=44...(42) HB3 ASN 63 - HB3 LYS 65 far 8 76 10 - 5.1-7.0 HB2 ASN 63 - HB3 LYS 65 far 3 60 5 - 4.9-7.1 HB2 ASN 18 - HB3 LYS 65 far 0 68 0 - 6.3-8.1 HB2 ASP 53 - HB3 GLN 55 far 0 84 0 - 6.6-7.7 HB3 ASN 18 - HB3 LYS 65 far 0 71 0 - 7.1-8.3 HB3 TYR 32 - HB3 LYS 65 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2937 from cnoeabs.peaks (7.85, 1.45, 25.33 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.95: * H LYS 65 + HG2 LYS 65 OK 95 100 95 100 1.9-4.6 816/1.8=79, 813/3.0=78...(18) Violated in 1 structures by 0.04 A. Peak 2938 from cnoeabs.peaks (3.74, 1.45, 25.33 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.7-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 2939 from cnoeabs.peaks (1.79, 1.45, 25.33 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-2.9 3.0=100 QE MET 11 - HG2 LYS 65 far 0 85 0 - 5.8-9.2 HB2 LYS 44 - HG2 LYS 65 far 0 65 0 - 9.0-11.7 HB2 MET 48 - HG2 LYS 65 far 0 99 0 - 9.2-11.1 HB2 GLU 37 - HG2 LYS 65 far 0 63 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2940 from cnoeabs.peaks (1.74, 1.45, 25.33 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 MET 48 - HG2 LYS 65 far 0 90 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2941 from cnoeabs.peaks (1.45, 1.45, 25.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 65 + HG2 LYS 65 OK 100 100 - 100 Peak 2942 from cnoeabs.peaks (1.26, 1.45, 25.33 ppm; 2.64 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 68 - HG2 LYS 65 far 0 60 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 2943 from cnoeabs.peaks (1.58, 1.45, 25.33 ppm; 2.87 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 LYS 68 - HG2 LYS 65 far 0 71 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 2944 from cnoeabs.peaks (1.58, 1.45, 25.33 ppm; 2.87 A): 2 out of 3 assignments used, quality = 1.00: * HD3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HD2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 LYS 68 - HG2 LYS 65 far 0 78 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (2.88, 1.45, 25.33 ppm; 3.82 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-4.1 3.8=100 HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-3.7 3.8=100 HB3 ASN 63 + HG2 LYS 65 OK 44 85 75 69 3.4-7.9 308/304=30, 5410/2937=29...(7) HB2 ASN 18 - HG2 LYS 65 far 0 78 0 - 5.8-10.7 HB3 ASN 18 - HG2 LYS 65 far 0 81 0 - 6.3-10.7 HB3 TYR 32 - HG2 LYS 65 far 0 71 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (2.88, 1.45, 25.33 ppm; 3.82 A): 3 out of 7 assignments used, quality = 1.00: * HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-3.7 3.8=100 HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.0-4.1 3.8=100 HB3 ASN 63 + HG2 LYS 65 OK 38 76 75 68 3.4-7.9 308/304=30, 5410/2937=26...(7) HB2 ASN 63 - HG2 LYS 65 far 9 60 15 - 4.1-6.8 HB2 ASN 18 - HG2 LYS 65 far 0 68 0 - 5.8-10.7 HB3 ASN 18 - HG2 LYS 65 far 0 71 0 - 6.3-10.7 HB3 TYR 32 - HG2 LYS 65 far 0 60 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2947 from cnoeabs.peaks (7.85, 1.26, 25.33 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + HG3 LYS 65 OK 100 100 100 100 1.9-4.0 816=100, 813/3.0=88...(17) Violated in 0 structures by 0.00 A. Peak 2948 from cnoeabs.peaks (3.74, 1.26, 25.33 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.1-3.8 3.7=100 Violated in 3 structures by 0.01 A. Peak 2949 from cnoeabs.peaks (1.79, 1.26, 25.33 ppm; 3.51 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 GLU 51 - HG3 LYS 56 far 0 66 0 - 4.7-4.8 HG2 GLU 51 - HG3 LYS 56 far 0 69 0 - 6.0-6.1 QE MET 11 - HG3 LYS 65 far 0 85 0 - 6.7-9.4 HB2 LYS 31 - HG3 LYS 56 far 0 90 0 - 7.1-9.2 HB3 GLU 33 - HG3 LYS 56 far 0 53 0 - 7.4-8.2 QB ALA 74 - HG3 LYS 56 far 0 82 0 - 9.0-9.5 HB2 MET 48 - HG3 LYS 65 far 0 99 0 - 9.2-10.9 HB2 LYS 44 - HG3 LYS 65 far 0 65 0 - 9.3-11.8 HB2 GLU 37 - HG3 LYS 65 far 0 63 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2950 from cnoeabs.peaks (1.74, 1.26, 25.33 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 55 - HG3 LYS 56 far 0 79 0 - 7.4-7.5 HB3 MET 48 - HG3 LYS 65 far 0 90 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2951 from cnoeabs.peaks (1.45, 1.26, 25.33 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 64 - HG3 LYS 65 far 0 100 0 - 3.3-5.4 HD2 LYS 64 - HG3 LYS 65 far 0 97 0 - 5.3-8.7 HB3 LEU 34 - HG3 LYS 65 far 0 73 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2952 from cnoeabs.peaks (1.26, 1.26, 25.33 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HG3 LYS 65 OK 100 100 - 100 HG3 LYS 56 + HG3 LYS 56 OK 76 76 - 100 Peak 2953 from cnoeabs.peaks (1.58, 1.26, 25.33 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 LYS 68 - HG3 LYS 65 far 0 71 0 - 4.5-6.7 HB2 LEU 12 - HG3 LYS 65 far 0 81 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2954 from cnoeabs.peaks (1.58, 1.26, 25.33 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HB2 LYS 68 - HG3 LYS 65 far 0 78 0 - 4.5-6.7 HB2 LEU 12 - HG3 LYS 65 far 0 87 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2955 from cnoeabs.peaks (2.88, 1.26, 25.33 ppm; 3.65 A): 3 out of 6 assignments used, quality = 1.00: * HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-4.1 3.8=93, 2981/1.8=35...(37) HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-4.0 3.8=93, 2991/1.8=39...(36) HB3 ASN 63 + HG3 LYS 65 OK 36 85 65 66 3.5-8.0 5410/816=28, 308/305=26...(7) HB2 ASN 18 - HG3 LYS 65 far 0 78 0 - 6.5-10.8 HB3 ASN 18 - HG3 LYS 65 far 0 81 0 - 7.0-10.9 HB3 TYR 32 - HG3 LYS 65 far 0 71 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2956 from cnoeabs.peaks (2.88, 1.26, 25.33 ppm; 3.65 A): 3 out of 7 assignments used, quality = 1.00: * HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-4.0 3.8=93, 2991/1.8=39...(36) HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-4.1 3.8=93, 2991/1.8=35...(37) HB3 ASN 63 + HG3 LYS 65 OK 32 76 65 64 3.5-8.0 308/305=26, 5410/816=25...(7) HB2 ASN 63 - HG3 LYS 65 far 6 60 10 - 3.7-6.6 HB2 ASN 18 - HG3 LYS 65 far 0 68 0 - 6.5-10.8 HB3 ASN 18 - HG3 LYS 65 far 0 71 0 - 7.0-10.9 HB3 TYR 32 - HG3 LYS 65 far 0 60 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2957 from cnoeabs.peaks (7.85, 1.58, 28.78 ppm; 4.72 A): 2 out of 6 assignments used, quality = 1.00: * H LYS 65 + HD2 LYS 65 OK 100 100 100 100 1.9-4.7 813/3.5=88, 816/2.8=84...(19) H LYS 65 + HD3 LYS 65 OK 95 100 95 100 3.0-5.3 813/3.5=88, 816/2.8=84...(19) H LEU 12 - HD2 LYS 14 far 0 95 0 - 7.8-10.7 H LEU 12 - HD3 LYS 14 far 0 96 0 - 8.6-11.7 H PHE 80 - HD3 LYS 14 far 0 86 0 - 9.1-14.7 H PHE 80 - HD2 LYS 14 far 0 85 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 2958 from cnoeabs.peaks (3.74, 1.58, 28.78 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.9-4.7 4.6=94, 2912/2.8=73...(37) HA LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.4-4.6 4.6=94, 2912/2.8=73...(37) Violated in 0 structures by 0.00 A. Peak 2959 from cnoeabs.peaks (1.79, 1.58, 28.78 ppm; 3.64 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-4.0 3.5=100 HB2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-4.1 3.5=100 QE MET 11 - HD2 LYS 65 far 0 85 0 - 6.3-9.9 QE MET 11 - HD3 LYS 65 far 0 84 0 - 7.1-10.1 HB2 LYS 44 - HD2 LYS 65 far 0 65 0 - 7.7-13.3 HB2 LYS 91 - HD2 LYS 14 far 0 99 0 - 8.1-34.6 HG LEU 76 - HD3 LYS 14 far 0 81 0 - 8.1-14.3 HB2 LYS 44 - HD3 LYS 65 far 0 65 0 - 8.2-13.5 QE MET 11 - HD2 LYS 14 far 0 83 0 - 8.3-13.3 HB2 GLU 37 - HD2 LYS 65 far 0 63 0 - 8.6-14.9 HG LEU 76 - HD2 LYS 14 far 0 81 0 - 8.7-14.4 QE MET 11 - HD3 LYS 14 far 0 84 0 - 8.8-12.7 QB ALA 74 - HD3 LYS 14 far 0 95 0 - 9.0-14.5 HB2 LYS 91 - HD3 LYS 14 far 0 99 0 - 9.2-32.9 HB2 MET 48 - HD3 LYS 65 far 0 99 0 - 9.2-12.1 QB ALA 74 - HD2 LYS 14 far 0 94 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2960 from cnoeabs.peaks (1.74, 1.58, 28.78 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-3.9 3.5=97, 3.0/2913=19...(40) HB3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-3.6 3.5=97, 3.0/2958=18...(40) HB2 LYS 17 - HD3 LYS 14 far 5 92 5 - 4.0-13.3 HB2 LYS 17 - HD2 LYS 14 far 5 92 5 - 4.0-12.1 HB3 LYS 17 - HD2 LYS 14 far 0 90 0 - 5.2-13.0 HB3 LYS 17 - HD3 LYS 14 far 0 91 0 - 5.4-14.1 HB2 LEU 73 - HD2 LYS 14 far 0 85 0 - 7.5-13.3 HB2 LEU 73 - HD3 LYS 14 far 0 86 0 - 7.9-12.3 HB3 MET 48 - HD3 LYS 65 far 0 90 0 - 9.1-11.8 HB3 MET 48 - HD2 LYS 65 far 0 90 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2961 from cnoeabs.peaks (1.45, 1.58, 28.78 ppm; 2.89 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 LYS 64 - HD2 LYS 65 far 0 100 0 - 4.3-6.3 HB3 LYS 64 - HD3 LYS 65 far 0 99 0 - 4.9-7.2 HB3 LEU 76 - HD3 LYS 14 far 0 87 0 - 5.6-11.8 HB3 LEU 76 - HD2 LYS 14 far 0 87 0 - 6.2-12.0 HD2 LYS 64 - HD3 LYS 65 far 0 97 0 - 6.4-10.5 HD2 LYS 64 - HD2 LYS 65 far 0 97 0 - 7.5-9.5 HG LEU 12 - HD3 LYS 14 far 0 86 0 - 8.0-13.5 HG LEU 12 - HD2 LYS 14 far 0 85 0 - 8.3-12.1 HD2 LYS 44 - HD2 LYS 65 far 0 71 0 - 8.6-13.6 HG LEU 12 - HD2 LYS 65 far 0 87 0 - 9.1-14.7 HG LEU 12 - HD3 LYS 65 far 0 86 0 - 9.4-13.2 HD2 LYS 44 - HD3 LYS 65 far 0 70 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2962 from cnoeabs.peaks (1.26, 1.58, 28.78 ppm; 3.16 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 LYS 17 - HD2 LYS 14 far 0 98 0 - 4.6-14.1 HB3 LYS 68 - HD3 LYS 65 far 0 60 0 - 5.2-8.3 HG3 LYS 17 - HD3 LYS 14 far 0 98 0 - 5.2-15.4 HG2 LYS 17 - HD2 LYS 14 far 0 69 0 - 6.2-14.7 HB3 LYS 68 - HD2 LYS 65 far 0 60 0 - 6.3-8.6 HG2 LYS 17 - HD3 LYS 14 far 0 70 0 - 6.6-16.0 HD3 LYS 44 - HD2 LYS 65 far 0 65 0 - 9.0-14.6 HB3 LEU 23 - HD3 LYS 14 far 0 99 0 - 9.2-15.4 HB3 LEU 23 - HD2 LYS 14 far 0 99 0 - 9.3-15.3 HD3 LYS 44 - HD3 LYS 65 far 0 65 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2963 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD3 LYS 14 + HD3 LYS 14 OK 99 99 - 100 HD2 LYS 14 + HD2 LYS 14 OK 98 98 - 100 Peak 2964 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD2 LYS 14 + HD2 LYS 14 OK 99 99 - 100 Reference assignment not found: HD3 LYS 65 - HD2 LYS 65 Peak 2965 from cnoeabs.peaks (2.88, 1.58, 28.78 ppm; 2.91 A increased from 2.74 A): 6 out of 22 assignments used, quality = 1.00: * HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=96, 2981/2.8=18...(37) HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=96, 2981/2.8=18...(37) HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=96, 2991/2.8=20...(37) HE3 LYS 65 + HD3 LYS 65 OK 99 100 100 100 2.3-3.0 3.0=96, 2991/2.8=20...(37) HE3 LYS 14 + HD3 LYS 14 OK 58 59 100 98 2.5-3.0 3.0=93, 4.9/1229=14...(20) HE3 LYS 14 + HD2 LYS 14 OK 57 58 100 98 2.2-3.0 3.0=93, 1.8/1289=13...(20) HB3 ASN 63 - HD2 LYS 65 far 0 85 0 - 3.7-8.0 HB3 ASN 63 - HD3 LYS 65 far 0 84 0 - 4.2-8.1 HE3 LYS 17 - HD2 LYS 14 far 0 69 0 - 6.4-16.8 HB2 ASN 18 - HD3 LYS 65 far 0 78 0 - 6.8-10.7 HB3 ASN 18 - HD2 LYS 65 far 0 81 0 - 7.3-11.8 HB3 ASN 18 - HD3 LYS 65 far 0 80 0 - 7.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 78 0 - 7.4-11.8 HB3 PHE 80 - HD3 LYS 14 far 0 59 0 - 7.5-13.2 HE3 LYS 17 - HD3 LYS 14 far 0 70 0 - 7.8-18.1 HB3 PHE 80 - HD2 LYS 14 far 0 58 0 - 8.0-13.7 HB2 ASN 18 - HD3 LYS 14 far 0 77 0 - 8.4-15.2 HB3 ASN 18 - HD3 LYS 14 far 0 79 0 - 8.4-15.4 HB3 TYR 32 - HD3 LYS 65 far 0 70 0 - 8.5-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 71 0 - 9.3-11.1 HB3 ASN 18 - HD2 LYS 14 far 0 79 0 - 9.8-15.3 HB2 ASN 18 - HD2 LYS 14 far 0 76 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2966 from cnoeabs.peaks (2.88, 1.58, 28.78 ppm; 2.91 A increased from 2.74 A): 8 out of 26 assignments used, quality = 1.00: * HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=96, 2991/2.8=20...(37) HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=96, 2991/2.8=20...(37) HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=96, 2991/2.8=18...(37) HE2 LYS 65 + HD3 LYS 65 OK 99 100 100 100 2.2-3.0 3.0=96, 2991/2.8=18...(37) HE3 LYS 14 + HD3 LYS 14 OK 68 70 100 99 2.5-3.0 3.0=93, 4.9/1239=14...(20) HE3 LYS 14 + HD2 LYS 14 OK 68 69 100 98 2.2-3.0 3.0=93, 1.8/1289=13...(20) HE2 LYS 14 + HD3 LYS 14 OK 61 62 100 99 2.2-3.0 3.0=93, 4.9/1239=14...(20) HE2 LYS 14 + HD2 LYS 14 OK 60 61 100 98 2.5-3.0 3.0=93, 1.8/1289=12...(20) HB2 ASN 63 - HD2 LYS 65 far 3 60 5 - 2.2-8.0 HB2 ASN 63 - HD3 LYS 65 far 3 60 5 - 3.3-8.1 HB3 ASN 63 - HD2 LYS 65 far 0 76 0 - 3.7-8.0 HB3 ASN 63 - HD3 LYS 65 far 0 75 0 - 4.2-8.1 HE3 LYS 17 - HD2 LYS 14 far 0 58 0 - 6.4-16.8 HB2 ASN 18 - HD3 LYS 65 far 0 68 0 - 6.8-10.7 HB3 ASN 18 - HD2 LYS 65 far 0 71 0 - 7.3-11.8 HB3 ASN 18 - HD3 LYS 65 far 0 70 0 - 7.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 68 0 - 7.4-11.8 HB3 PHE 80 - HD3 LYS 14 far 0 70 0 - 7.5-13.2 HE3 LYS 17 - HD3 LYS 14 far 0 59 0 - 7.8-18.1 HB3 PHE 80 - HD2 LYS 14 far 0 69 0 - 8.0-13.7 HB2 ASN 18 - HD3 LYS 14 far 0 67 0 - 8.4-15.2 HB3 ASN 18 - HD3 LYS 14 far 0 70 0 - 8.4-15.4 HB3 TYR 32 - HD3 LYS 65 far 0 60 0 - 8.5-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 60 0 - 9.3-11.1 HB3 ASN 18 - HD2 LYS 14 far 0 69 0 - 9.8-15.3 HB2 ASN 18 - HD2 LYS 14 far 0 66 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2967 from cnoeabs.peaks (7.85, 1.58, 28.78 ppm; 4.72 A): 2 out of 6 assignments used, quality = 1.00: H LYS 65 + HD2 LYS 65 OK 100 100 100 100 1.9-4.7 813/3.5=88, 816/2.8=84...(19) * H LYS 65 + HD3 LYS 65 OK 95 100 95 100 3.0-5.3 813/3.5=88, 816/2.8=84...(19) H LEU 12 - HD2 LYS 14 far 0 96 0 - 7.8-10.7 H LEU 12 - HD3 LYS 14 far 0 96 0 - 8.6-11.7 H PHE 80 - HD3 LYS 14 far 0 87 0 - 9.1-14.7 H PHE 80 - HD2 LYS 14 far 0 86 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 2968 from cnoeabs.peaks (3.74, 1.58, 28.78 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.4-4.6 4.6=94, 2912/2.8=73...(37) HA LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.9-4.7 4.6=94, 2912/2.8=73...(37) Violated in 0 structures by 0.00 A. Peak 2969 from cnoeabs.peaks (1.79, 1.58, 28.78 ppm; 3.64 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-4.1 3.5=100 HB2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-4.0 3.5=100 QE MET 11 - HD2 LYS 65 far 0 84 0 - 6.3-9.9 QE MET 11 - HD3 LYS 65 far 0 85 0 - 7.1-10.1 HB2 LYS 44 - HD2 LYS 65 far 0 65 0 - 7.7-13.3 HB2 LYS 91 - HD2 LYS 14 far 0 99 0 - 8.1-34.6 HG LEU 76 - HD3 LYS 14 far 0 83 0 - 8.1-14.3 HB2 LYS 44 - HD3 LYS 65 far 0 65 0 - 8.2-13.5 QE MET 11 - HD2 LYS 14 far 0 84 0 - 8.3-13.3 HB2 GLU 37 - HD2 LYS 65 far 0 62 0 - 8.6-14.9 HG LEU 76 - HD2 LYS 14 far 0 82 0 - 8.7-14.4 QE MET 11 - HD3 LYS 14 far 0 85 0 - 8.8-12.7 QB ALA 74 - HD3 LYS 14 far 0 95 0 - 9.0-14.5 HB2 LYS 91 - HD3 LYS 14 far 0 100 0 - 9.2-32.9 HB2 MET 48 - HD3 LYS 65 far 0 99 0 - 9.2-12.1 QB ALA 74 - HD2 LYS 14 far 0 95 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2970 from cnoeabs.peaks (1.74, 1.58, 28.78 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-3.6 3.5=97, 3.0/2968=18...(40) HB3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-3.9 3.5=97, 3.0/2913=19...(40) HB2 LYS 17 - HD3 LYS 14 far 5 93 5 - 4.0-13.3 HB2 LYS 17 - HD2 LYS 14 far 5 93 5 - 4.0-12.1 HB3 LYS 17 - HD2 LYS 14 far 0 91 0 - 5.2-13.0 HB3 LYS 17 - HD3 LYS 14 far 0 92 0 - 5.4-14.1 HB2 LEU 73 - HD2 LYS 14 far 0 86 0 - 7.5-13.3 HB2 LEU 73 - HD3 LYS 14 far 0 87 0 - 7.9-12.3 HB3 MET 48 - HD3 LYS 65 far 0 90 0 - 9.1-11.8 HB3 MET 48 - HD2 LYS 65 far 0 90 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2971 from cnoeabs.peaks (1.45, 1.58, 28.78 ppm; 2.89 A): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HG2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HB3 LYS 64 - HD2 LYS 65 far 0 99 0 - 4.3-6.3 HB3 LYS 64 - HD3 LYS 65 far 0 100 0 - 4.9-7.2 HB3 LEU 76 - HD3 LYS 14 far 0 88 0 - 5.6-11.8 HB3 LEU 76 - HD2 LYS 14 far 0 88 0 - 6.2-12.0 HD2 LYS 64 - HD3 LYS 65 far 0 97 0 - 6.4-10.5 HD2 LYS 64 - HD2 LYS 65 far 0 97 0 - 7.5-9.5 HG LEU 12 - HD3 LYS 14 far 0 87 0 - 8.0-13.5 HG LEU 12 - HD2 LYS 14 far 0 86 0 - 8.3-12.1 HD2 LYS 44 - HD2 LYS 65 far 0 70 0 - 8.6-13.6 HG LEU 12 - HD2 LYS 65 far 0 86 0 - 9.1-14.7 HG LEU 12 - HD3 LYS 65 far 0 87 0 - 9.4-13.2 HD2 LYS 44 - HD3 LYS 65 far 0 71 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2972 from cnoeabs.peaks (1.26, 1.58, 28.78 ppm; 3.16 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 2.8=100 HG3 LYS 17 - HD2 LYS 14 far 0 99 0 - 4.6-14.1 HB3 LYS 68 - HD3 LYS 65 far 0 60 0 - 5.2-8.3 HG3 LYS 17 - HD3 LYS 14 far 0 99 0 - 5.2-15.4 HG2 LYS 17 - HD2 LYS 14 far 0 70 0 - 6.2-14.7 HB3 LYS 68 - HD2 LYS 65 far 0 60 0 - 6.3-8.6 HG2 LYS 17 - HD3 LYS 14 far 0 71 0 - 6.6-16.0 HD3 LYS 44 - HD2 LYS 65 far 0 65 0 - 9.0-14.6 HB3 LEU 23 - HD3 LYS 14 far 0 100 0 - 9.2-15.4 HB3 LEU 23 - HD2 LYS 14 far 0 100 0 - 9.3-15.3 HD3 LYS 44 - HD3 LYS 65 far 0 65 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2973 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD2 LYS 14 + HD2 LYS 14 OK 99 99 - 100 Reference assignment not found: HD2 LYS 65 - HD3 LYS 65 Peak 2974 from cnoeabs.peaks (1.58, 1.58, 28.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HD3 LYS 65 + HD3 LYS 65 OK 100 100 - 100 HD3 LYS 14 + HD3 LYS 14 OK 100 100 - 100 HD2 LYS 14 + HD2 LYS 14 OK 100 100 - 100 HD2 LYS 65 + HD2 LYS 65 OK 100 100 - 100 Peak 2975 from cnoeabs.peaks (2.88, 1.58, 28.78 ppm; 2.91 A increased from 2.74 A): 6 out of 22 assignments used, quality = 1.00: * HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=96, 2981/2.8=18...(37) HE2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=96, 2981/2.8=18...(37) HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=96, 2991/2.8=20...(37) HE3 LYS 65 + HD2 LYS 65 OK 99 100 100 100 2.2-3.0 3.0=96, 2991/2.8=20...(37) HE3 LYS 14 + HD3 LYS 14 OK 59 60 100 98 2.5-3.0 3.0=93, 4.9/1229=15...(20) HE3 LYS 14 + HD2 LYS 14 OK 59 60 100 98 2.2-3.0 3.0=93, 1.8/1289=13...(20) HB3 ASN 63 - HD2 LYS 65 far 0 84 0 - 3.7-8.0 HB3 ASN 63 - HD3 LYS 65 far 0 85 0 - 4.2-8.1 HE3 LYS 17 - HD2 LYS 14 far 0 70 0 - 6.4-16.8 HB2 ASN 18 - HD3 LYS 65 far 0 78 0 - 6.8-10.7 HB3 ASN 18 - HD2 LYS 65 far 0 80 0 - 7.3-11.8 HB3 ASN 18 - HD3 LYS 65 far 0 81 0 - 7.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 78 0 - 7.4-11.8 HB3 PHE 80 - HD3 LYS 14 far 0 60 0 - 7.5-13.2 HE3 LYS 17 - HD3 LYS 14 far 0 71 0 - 7.8-18.1 HB3 PHE 80 - HD2 LYS 14 far 0 60 0 - 8.0-13.7 HB2 ASN 18 - HD3 LYS 14 far 0 78 0 - 8.4-15.2 HB3 ASN 18 - HD3 LYS 14 far 0 80 0 - 8.4-15.4 HB3 TYR 32 - HD3 LYS 65 far 0 71 0 - 8.5-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 70 0 - 9.3-11.1 HB3 ASN 18 - HD2 LYS 14 far 0 80 0 - 9.8-15.3 HB2 ASN 18 - HD2 LYS 14 far 0 78 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2976 from cnoeabs.peaks (2.88, 1.58, 28.78 ppm; 2.91 A increased from 2.74 A): 8 out of 26 assignments used, quality = 1.00: * HE3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 3.0=96, 2991/2.8=20...(37) HE3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=96, 2991/2.8=20...(37) HE2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=96, 2991/2.8=18...(37) HE2 LYS 65 + HD2 LYS 65 OK 99 100 100 100 2.3-3.0 3.0=96, 2991/2.8=18...(37) HE3 LYS 14 + HD3 LYS 14 OK 70 71 100 99 2.5-3.0 3.0=93, 4.9/1239=15...(20) HE3 LYS 14 + HD2 LYS 14 OK 69 70 100 98 2.2-3.0 3.0=93, 1.8/1289=13...(20) HE2 LYS 14 + HD3 LYS 14 OK 62 63 100 99 2.2-3.0 3.0=93, 4.9/1239=15...(20) HE2 LYS 14 + HD2 LYS 14 OK 61 62 100 98 2.5-3.0 3.0=93, 1.8/1289=13...(20) HB2 ASN 63 - HD3 LYS 65 far 3 60 5 - 3.3-8.1 HB2 ASN 63 - HD2 LYS 65 far 3 60 5 - 2.2-8.0 HB3 ASN 63 - HD2 LYS 65 far 0 75 0 - 3.7-8.0 HB3 ASN 63 - HD3 LYS 65 far 0 76 0 - 4.2-8.1 HE3 LYS 17 - HD2 LYS 14 far 0 60 0 - 6.4-16.8 HB2 ASN 18 - HD3 LYS 65 far 0 68 0 - 6.8-10.7 HB3 ASN 18 - HD2 LYS 65 far 0 70 0 - 7.3-11.8 HB3 ASN 18 - HD3 LYS 65 far 0 71 0 - 7.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 68 0 - 7.4-11.8 HB3 PHE 80 - HD3 LYS 14 far 0 71 0 - 7.5-13.2 HE3 LYS 17 - HD3 LYS 14 far 0 60 0 - 7.8-18.1 HB3 PHE 80 - HD2 LYS 14 far 0 70 0 - 8.0-13.7 HB2 ASN 18 - HD3 LYS 14 far 0 68 0 - 8.4-15.2 HB3 ASN 18 - HD3 LYS 14 far 0 71 0 - 8.4-15.4 HB3 TYR 32 - HD3 LYS 65 far 0 60 0 - 8.5-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 60 0 - 9.3-11.1 HB3 ASN 18 - HD2 LYS 14 far 0 70 0 - 9.8-15.3 HB2 ASN 18 - HD2 LYS 14 far 0 68 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (7.85, 2.88, 41.78 ppm; 4.81 A increased from 4.53 A): 2 out of 6 assignments used, quality = 0.99: * H LYS 65 + HE2 LYS 65 OK 90 100 90 100 3.1-5.6 816/3.8=73, 2937/3.8=70...(19) H LYS 65 + HE3 LYS 65 OK 90 100 90 100 3.4-5.8 816/3.8=73, 2937/3.8=70...(19) H PHE 80 - HE3 LYS 14 far 0 46 0 - 8.0-17.1 H LEU 12 - HE3 LYS 14 far 0 54 0 - 8.3-12.5 HD21 ASN 24 - HE3 LYS 17 far 0 43 0 - 8.8-13.6 HD21 ASN 24 - HE2 LYS 65 far 0 71 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2978 from cnoeabs.peaks (3.74, 2.88, 41.78 ppm; 6.03 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.6-5.4 5.8=100 HA LYS 65 + HE3 LYS 65 OK 100 100 100 100 3.3-5.8 5.8=100 Violated in 0 structures by 0.00 A. Peak 2979 from cnoeabs.peaks (1.79, 2.88, 41.78 ppm; 4.95 A increased from 4.17 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 3.6-5.3 5.1=91, 1.8/2935=42...(46) HB2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.8-5.2 5.1=91, 3.0/2981=44...(45) HB2 LYS 91 - HE3 LYS 17 far 0 70 0 - 6.0-38.5 HB2 LYS 91 - HE3 LYS 14 far 0 59 0 - 7.4-33.4 QE MET 11 - HE2 LYS 65 far 0 85 0 - 7.6-10.3 QE MET 11 - HE3 LYS 65 far 0 84 0 - 7.7-10.8 HB2 MET 48 - HE2 LYS 65 far 0 99 0 - 8.3-12.8 HG LEU 76 - HE3 LYS 14 far 0 43 0 - 8.6-15.7 HB2 MET 48 - HE3 LYS 65 far 0 99 0 - 9.1-12.7 HG LEU 76 - HE3 LYS 17 far 0 52 0 - 9.3-14.0 HB2 LYS 44 - HE3 LYS 65 far 0 65 0 - 9.6-13.0 HB2 LYS 44 - HE2 LYS 65 far 0 65 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2980 from cnoeabs.peaks (1.74, 2.88, 41.78 ppm; 4.47 A): 4 out of 9 assignments used, quality = 1.00: * HB3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.0-4.8 5.1=67, 2970/3.0=41...(42) HB3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.1-4.6 5.1=67, 2970/3.0=41...(41) HB2 LYS 17 + HE3 LYS 17 OK 61 61 100 100 2.8-4.8 5.0=71, 2.9/1378=31...(42) HB3 LYS 17 + HE3 LYS 17 OK 60 60 100 100 2.1-4.6 5.0=71, 2.9/1378=31...(42) HB2 LYS 17 - HE3 LYS 14 far 3 51 5 - 4.4-12.7 HB3 LYS 17 - HE3 LYS 14 far 0 50 0 - 5.4-14.1 HB3 MET 48 - HE2 LYS 65 far 0 90 0 - 8.5-12.5 HB2 LEU 73 - HE3 LYS 14 far 0 46 0 - 8.9-14.3 HB3 MET 48 - HE3 LYS 65 far 0 90 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2981 from cnoeabs.peaks (1.45, 2.88, 41.78 ppm; 3.35 A): 2 out of 13 assignments used, quality = 1.00: HG2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.0-3.7 3.8=71, 1.8/2956=27...(39) * HG2 LYS 65 + HE2 LYS 65 OK 89 100 90 99 2.0-4.1 3.8=71, 1.8/2956=27...(40) HB3 LYS 64 - HE2 LYS 65 poor 9 100 45 20 3.1-7.2 4024/2977=11, 2911/5.8=8 HB3 LYS 64 - HE3 LYS 65 poor 7 99 35 20 3.2-7.4 4024/2977=11, 2911/5.8=8 HD2 LYS 64 - HE3 LYS 65 far 0 97 0 - 4.6-10.6 HB3 LEU 76 - HE3 LYS 14 far 0 47 0 - 5.8-13.6 HD2 LYS 64 - HE2 LYS 65 far 0 97 0 - 5.8-10.1 HG LEU 12 - HE3 LYS 17 far 0 55 0 - 8.5-11.2 HB3 LEU 34 - HE2 LYS 65 far 0 73 0 - 9.2-14.1 HB3 LEU 76 - HE3 LYS 17 far 0 57 0 - 9.3-14.1 HB3 LEU 34 - HE3 LYS 65 far 0 73 0 - 9.3-15.0 HG LEU 12 - HE3 LYS 14 far 0 46 0 - 9.4-13.3 HG LEU 12 - HE3 LYS 65 far 0 86 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 2982 from cnoeabs.peaks (1.26, 2.88, 41.78 ppm; 3.28 A): 4 out of 10 assignments used, quality = 1.00: HG3 LYS 65 + HE3 LYS 65 OK 89 100 90 99 2.0-4.0 3.8=67, 1.8/2981=33...(36) * HG3 LYS 65 + HE2 LYS 65 OK 84 100 85 99 2.0-4.1 3.8=67, 1.8/2981=30...(37) HG3 LYS 17 + HE3 LYS 17 OK 68 68 100 99 2.4-3.8 3.9=57, 1377/1.8=34...(38) HG2 LYS 17 + HE3 LYS 17 OK 36 43 85 98 2.0-3.9 3.9=57, 1.8/1378=26...(37) HG3 LYS 17 - HE3 LYS 14 far 0 58 0 - 4.3-14.7 HB3 LYS 68 - HE2 LYS 65 far 0 60 0 - 5.0-9.2 HG2 LYS 17 - HE3 LYS 14 far 0 35 0 - 6.0-15.5 HB3 LYS 68 - HE3 LYS 65 far 0 59 0 - 6.1-9.5 HB3 LEU 23 - HE3 LYS 17 far 0 70 0 - 8.5-12.9 HB3 LEU 23 - HE3 LYS 14 far 0 59 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.88 A increased from 2.56 A): 6 out of 16 assignments used, quality = 1.00: * HD2 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2981=18...(36) HD3 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2981=18...(36) HD2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2981=20...(36) HD3 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2981=20...(36) HD3 LYS 14 + HE3 LYS 14 OK 57 59 100 97 2.5-3.0 3.0=90, 1229/4.9=14...(18) HD2 LYS 14 + HE3 LYS 14 OK 56 58 100 97 2.2-3.0 3.0=90, 1272/1.8=10...(18) HB2 LYS 68 - HE2 LYS 65 far 0 71 0 - 4.5-8.2 HB2 LYS 68 - HE3 LYS 65 far 0 70 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 52 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 32 0 - 5.9-19.7 HD2 LYS 14 - HE3 LYS 17 far 0 69 0 - 6.4-16.8 HB2 LEU 87 - HE3 LYS 17 far 0 50 0 - 6.9-30.6 HB2 LEU 87 - HE3 LYS 14 far 0 42 0 - 6.9-21.8 HB2 LEU 12 - HE3 LYS 14 far 0 42 0 - 7.4-12.1 HD3 LYS 14 - HE3 LYS 17 far 0 70 0 - 7.8-18.1 HB2 LEU 12 - HE3 LYS 17 far 0 50 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2984 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.88 A increased from 2.56 A): 6 out of 18 assignments used, quality = 1.00: * HD3 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2981=18...(36) HD2 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2981=18...(36) HD3 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2981=20...(36) HD2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2981=20...(36) HD3 LYS 14 + HE3 LYS 14 OK 58 60 100 97 2.5-3.0 3.0=90, 1229/4.9=14...(18) HD2 LYS 14 + HE3 LYS 14 OK 58 60 100 97 2.2-3.0 3.0=90, 1272/1.8=10...(18) HB2 LYS 68 - HE2 LYS 65 far 0 78 0 - 4.5-8.2 HB2 LYS 68 - HE3 LYS 65 far 0 77 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 55 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 37 0 - 5.9-19.7 HG LEU 87 - HE3 LYS 14 far 0 29 0 - 5.9-20.7 HD2 LYS 14 - HE3 LYS 17 far 0 70 0 - 6.4-16.8 HG LEU 87 - HE3 LYS 17 far 0 35 0 - 6.6-29.7 HB2 LEU 87 - HE3 LYS 17 far 0 55 0 - 6.9-30.6 HB2 LEU 87 - HE3 LYS 14 far 0 46 0 - 6.9-21.8 HB2 LEU 12 - HE3 LYS 14 far 0 46 0 - 7.4-12.1 HD3 LYS 14 - HE3 LYS 17 far 0 71 0 - 7.8-18.1 HB2 LEU 12 - HE3 LYS 17 far 0 55 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2985 from cnoeabs.peaks (2.88, 2.88, 41.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 65 + HE2 LYS 65 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 100 100 - 100 HE3 LYS 17 + HE3 LYS 17 OK 43 43 - 100 HE3 LYS 14 + HE3 LYS 14 OK 29 29 - 100 Peak 2986 from cnoeabs.peaks (2.88, 2.88, 41.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 65 + HE2 LYS 65 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 100 100 - 100 HE3 LYS 17 + HE3 LYS 17 OK 35 35 - 100 HE3 LYS 14 + HE3 LYS 14 OK 35 35 - 100 Reference assignment not found: HE3 LYS 65 - HE2 LYS 65 Peak 2989 from cnoeabs.peaks (1.79, 2.88, 41.78 ppm; 4.95 A increased from 4.17 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.8-5.2 5.1=91, 3.0/2991=45...(45) HB2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 3.6-5.3 5.1=91, 1.8/2935=42...(46) HB2 LYS 91 - HE3 LYS 17 far 0 59 0 - 6.0-38.5 HB2 LYS 91 - HE2 LYS 14 far 0 62 0 - 6.3-33.6 HB2 LYS 91 - HE3 LYS 14 far 0 70 0 - 7.4-33.4 QE MET 11 - HE2 LYS 65 far 0 84 0 - 7.6-10.3 QE MET 11 - HE3 LYS 65 far 0 85 0 - 7.7-10.8 HB2 MET 48 - HE2 LYS 65 far 0 99 0 - 8.3-12.8 HG LEU 76 - HE2 LYS 14 far 0 45 0 - 8.5-15.8 HG LEU 76 - HE3 LYS 14 far 0 52 0 - 8.6-15.7 HB2 MET 48 - HE3 LYS 65 far 0 99 0 - 9.1-12.7 HG LEU 76 - HE3 LYS 17 far 0 43 0 - 9.3-14.0 QB ALA 74 - HE2 LYS 14 far 0 56 0 - 9.6-16.4 HB2 LYS 44 - HE3 LYS 65 far 0 65 0 - 9.6-13.0 HB2 LYS 44 - HE2 LYS 65 far 0 65 0 - 9.7-13.6 QE MET 11 - HE2 LYS 14 far 0 47 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2990 from cnoeabs.peaks (1.74, 2.88, 41.78 ppm; 4.47 A): 4 out of 12 assignments used, quality = 1.00: * HB3 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.1-4.6 5.1=67, 2970/3.0=41...(41) HB3 LYS 65 + HE2 LYS 65 OK 100 100 100 100 2.0-4.8 5.1=67, 2970/3.0=41...(42) HB2 LYS 17 + HE3 LYS 17 OK 51 51 100 100 2.8-4.8 5.0=71, ~1377=28...(42) HB3 LYS 17 + HE3 LYS 17 OK 50 50 100 100 2.1-4.6 5.0=71, ~1377=28...(42) HB2 LYS 17 - HE2 LYS 14 far 5 54 10 - 2.7-13.7 HB3 LYS 17 - HE2 LYS 14 far 5 52 10 - 3.9-14.4 HB2 LYS 17 - HE3 LYS 14 far 3 61 5 - 4.4-12.7 HB3 LYS 17 - HE3 LYS 14 far 0 60 0 - 5.4-14.1 HB3 MET 48 - HE2 LYS 65 far 0 90 0 - 8.5-12.5 HB2 LEU 73 - HE3 LYS 14 far 0 55 0 - 8.9-14.3 HB2 LEU 73 - HE2 LYS 14 far 0 48 0 - 9.0-14.5 HB3 MET 48 - HE3 LYS 65 far 0 90 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2991 from cnoeabs.peaks (1.45, 2.88, 41.78 ppm; 3.35 A): 2 out of 15 assignments used, quality = 1.00: * HG2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.0-3.7 3.8=71, 1.8/2956=27...(39) HG2 LYS 65 + HE2 LYS 65 OK 89 100 90 99 2.0-4.1 3.8=71, 1.8/2956=27...(40) HB3 LYS 64 - HE2 LYS 65 poor 9 99 45 20 3.1-7.2 4024/2977=11, 2911/5.8=8 HB3 LYS 64 - HE3 LYS 65 poor 7 100 35 20 3.2-7.4 4024/2977=11, 2911/5.8=8 HD2 LYS 64 - HE3 LYS 65 far 0 97 0 - 4.6-10.6 HB3 LEU 76 - HE3 LYS 14 far 0 57 0 - 5.8-13.6 HD2 LYS 64 - HE2 LYS 65 far 0 97 0 - 5.8-10.1 HB3 LEU 76 - HE2 LYS 14 far 0 50 0 - 7.1-13.5 HG LEU 12 - HE2 LYS 14 far 0 48 0 - 8.4-13.4 HG LEU 12 - HE3 LYS 17 far 0 46 0 - 8.5-11.2 HB3 LEU 34 - HE2 LYS 65 far 0 73 0 - 9.2-14.1 HB3 LEU 76 - HE3 LYS 17 far 0 47 0 - 9.3-14.1 HB3 LEU 34 - HE3 LYS 65 far 0 73 0 - 9.3-15.0 HG LEU 12 - HE3 LYS 14 far 0 55 0 - 9.4-13.3 HG LEU 12 - HE3 LYS 65 far 0 87 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 2992 from cnoeabs.peaks (1.26, 2.88, 41.78 ppm; 3.28 A): 4 out of 13 assignments used, quality = 0.99: * HG3 LYS 65 + HE3 LYS 65 OK 89 100 90 99 2.0-4.0 3.8=67, 1.8/2991=33...(36) HG3 LYS 65 + HE2 LYS 65 OK 84 100 85 99 2.0-4.1 3.8=67, 1.8/2991=30...(37) HG3 LYS 17 + HE3 LYS 17 OK 57 58 100 99 2.4-3.8 3.9=57, 1377/1.8=34...(38) HG2 LYS 17 + HE3 LYS 17 OK 30 35 85 98 2.0-3.9 3.9=57, 1367/1.8=24...(37) HG3 LYS 17 - HE2 LYS 14 far 3 60 5 - 3.1-15.7 HG3 LYS 17 - HE3 LYS 14 far 0 68 0 - 4.3-14.7 HG2 LYS 17 - HE2 LYS 14 far 0 37 0 - 4.7-16.4 HB3 LYS 68 - HE2 LYS 65 far 0 59 0 - 5.0-9.2 HG2 LYS 17 - HE3 LYS 14 far 0 43 0 - 6.0-15.5 HB3 LYS 68 - HE3 LYS 65 far 0 60 0 - 6.1-9.5 HB3 LEU 23 - HE3 LYS 17 far 0 59 0 - 8.5-12.9 HB3 LEU 23 - HE2 LYS 14 far 0 62 0 - 8.6-16.6 HB3 LEU 23 - HE3 LYS 14 far 0 70 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 2993 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.88 A increased from 2.56 A): 8 out of 22 assignments used, quality = 1.00: * HD2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2991=20...(36) HD3 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2991=20...(36) HD2 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2991=18...(36) HD3 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2991=18...(36) HD3 LYS 14 + HE3 LYS 14 OK 67 70 100 97 2.5-3.0 3.0=90, 1239/4.9=14...(18) HD2 LYS 14 + HE3 LYS 14 OK 67 69 100 97 2.2-3.0 3.0=90, 1272/1.8=10...(18) HD3 LYS 14 + HE2 LYS 14 OK 60 62 100 97 2.2-3.0 3.0=90, 1239/4.9=14...(18) HD2 LYS 14 + HE2 LYS 14 OK 59 61 100 97 2.5-3.0 3.0=90, 1282/1.8=10...(18) HB3 LEU 85 - HE2 LYS 14 far 0 55 0 - 4.1-18.8 HG LEU 85 - HE2 LYS 14 far 0 34 0 - 4.3-20.3 HB2 LYS 68 - HE2 LYS 65 far 0 70 0 - 4.5-8.2 HB2 LYS 68 - HE3 LYS 65 far 0 71 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 62 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 39 0 - 5.9-19.7 HD2 LYS 14 - HE3 LYS 17 far 0 58 0 - 6.4-16.8 HB2 LEU 87 - HE3 LYS 17 far 0 42 0 - 6.9-30.6 HB2 LEU 87 - HE3 LYS 14 far 0 50 0 - 6.9-21.8 HB2 LEU 87 - HE2 LYS 14 far 0 44 0 - 7.3-22.5 HB2 LEU 12 - HE3 LYS 14 far 0 50 0 - 7.4-12.1 HB2 LEU 12 - HE2 LYS 14 far 0 44 0 - 7.8-12.2 HD3 LYS 14 - HE3 LYS 17 far 0 59 0 - 7.8-18.1 HB2 LEU 12 - HE3 LYS 17 far 0 42 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2994 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.88 A increased from 2.56 A): 8 out of 25 assignments used, quality = 1.00: * HD3 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2991=20...(36) HD2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2991=20...(36) HD3 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.2-3.0 3.0=93, 2.8/2991=18...(36) HD2 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.3-3.0 3.0=93, 2.8/2991=18...(36) HD3 LYS 14 + HE3 LYS 14 OK 69 71 100 97 2.5-3.0 3.0=90, 1239/4.9=14...(18) HD2 LYS 14 + HE3 LYS 14 OK 68 70 100 97 2.2-3.0 3.0=90, 1272/1.8=10...(18) HD3 LYS 14 + HE2 LYS 14 OK 61 63 100 97 2.2-3.0 3.0=90, 1239/4.9=14...(18) HD2 LYS 14 + HE2 LYS 14 OK 60 62 100 97 2.5-3.0 3.0=90, 1272/1.8=10...(18) HB3 LEU 85 - HE2 LYS 14 far 0 58 0 - 4.1-18.8 HG LEU 85 - HE2 LYS 14 far 0 39 0 - 4.3-20.3 HB2 LYS 68 - HE2 LYS 65 far 0 77 0 - 4.5-8.2 HB2 LYS 68 - HE3 LYS 65 far 0 78 0 - 5.4-8.6 HB3 LEU 85 - HE3 LYS 14 far 0 66 0 - 5.6-18.1 HG LEU 85 - HE3 LYS 14 far 0 45 0 - 5.9-19.7 HG LEU 87 - HE3 LYS 14 far 0 35 0 - 5.9-20.7 HD2 LYS 14 - HE3 LYS 17 far 0 60 0 - 6.4-16.8 HG LEU 87 - HE2 LYS 14 far 0 31 0 - 6.5-21.4 HG LEU 87 - HE3 LYS 17 far 0 29 0 - 6.6-29.7 HB2 LEU 87 - HE3 LYS 17 far 0 46 0 - 6.9-30.6 HB2 LEU 87 - HE3 LYS 14 far 0 55 0 - 6.9-21.8 HB2 LEU 87 - HE2 LYS 14 far 0 48 0 - 7.3-22.5 HB2 LEU 12 - HE3 LYS 14 far 0 55 0 - 7.4-12.1 HB2 LEU 12 - HE2 LYS 14 far 0 48 0 - 7.8-12.2 HD3 LYS 14 - HE3 LYS 17 far 0 60 0 - 7.8-18.1 HB2 LEU 12 - HE3 LYS 17 far 0 46 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2995 from cnoeabs.peaks (2.88, 2.88, 41.78 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 65 + HE2 LYS 65 OK 100 100 - 100 HE3 LYS 65 + HE3 LYS 65 OK 100 100 - 100 HE3 LYS 17 + HE3 LYS 17 OK 35 35 - 100 HE3 LYS 14 + HE3 LYS 14 OK 35 35 - 100 Reference assignment not found: HE2 LYS 65 - HE3 LYS 65 Peak 2996 from cnoeabs.peaks (2.88, 2.88, 41.78 ppm; diagonal): 5 out of 5 assignments used, quality = 1.00: * HE3 LYS 65 + HE3 LYS 65 OK 100 100 - 100 HE2 LYS 65 + HE2 LYS 65 OK 100 100 - 100 HE3 LYS 14 + HE3 LYS 14 OK 43 43 - 100 HE2 LYS 14 + HE2 LYS 14 OK 32 32 - 100 HE3 LYS 17 + HE3 LYS 17 OK 29 29 - 100 Peak 2997 from cnoeabs.peaks (8.26, 3.61, 65.20 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 66 + HA VAL 66 OK 100 100 100 100 2.7-2.8 3.0=100 H LYS 64 - HA VAL 66 far 0 60 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 2998 from cnoeabs.peaks (3.61, 3.61, 65.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + HA VAL 66 OK 100 100 - 100 Peak 2999 from cnoeabs.peaks (1.84, 3.61, 65.20 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 66 + HA VAL 66 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 PRO 19 - HA VAL 66 far 0 71 0 - 6.5-7.0 HB2 LYS 44 - HA VAL 66 far 0 63 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3000 from cnoeabs.peaks (1.04, 3.61, 65.20 ppm; 3.07 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 66 + HA VAL 66 OK 100 100 100 100 2.3-2.4 3008=98, 2.1/3013=61...(14) Violated in 0 structures by 0.00 A. Peak 3001 from cnoeabs.peaks (1.12, 3.61, 65.20 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + HA VAL 66 OK 100 100 100 100 2.3-2.4 3.2=100 QG2 THR 13 - HA VAL 66 far 0 93 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3002 from cnoeabs.peaks (8.26, 1.84, 31.97 ppm; 3.05 A): 1 out of 7 assignments used, quality = 1.00: * H VAL 66 + HB VAL 66 OK 100 100 100 100 2.6-2.7 823=100, 824/2.1=66...(11) H LYS 64 - HB2 GLU 37 far 0 29 0 - 5.3-8.3 H LYS 64 - HB VAL 66 far 0 60 0 - 5.7-5.9 H LYS 64 - HB3 GLU 37 far 0 40 0 - 6.0-7.3 H VAL 66 - HB2 LYS 44 far 0 38 0 - 8.0-9.7 H VAL 66 - HB2 GLU 37 far 0 59 0 - 9.5-12.4 H VAL 66 - HB3 GLU 37 far 0 78 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3003 from cnoeabs.peaks (3.61, 1.84, 31.97 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 66 + HB VAL 66 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 66 - HB2 LYS 44 far 0 38 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3004 from cnoeabs.peaks (1.84, 1.84, 31.97 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB VAL 66 + HB VAL 66 OK 100 100 - 100 HB3 GLU 37 + HB3 GLU 37 OK 60 60 - 100 HB2 GLU 37 + HB2 GLU 37 OK 32 32 - 100 Peak 3005 from cnoeabs.peaks (1.04, 1.84, 31.97 ppm; 2.94 A): 3 out of 8 assignments used, quality = 1.00: * QG2 VAL 66 + HB VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 34 + HB3 GLU 37 OK 54 60 100 90 2.0-3.0 2.1/4680=47, 4678=44...(13) QD2 LEU 34 + HB2 GLU 37 OK 28 44 75 85 1.9-3.8 4678/1.8=41, ~4680=29...(13) QG2 VAL 66 - HB2 LYS 44 far 0 38 0 - 6.1-7.5 QD2 LEU 34 - HB2 LYS 44 far 0 27 0 - 8.5-10.8 QG2 VAL 66 - HB2 GLU 37 far 0 59 0 - 9.1-11.6 QG2 VAL 66 - HB3 GLU 37 far 0 78 0 - 9.4-10.8 QD2 LEU 34 - HB VAL 66 far 0 85 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3006 from cnoeabs.peaks (1.12, 1.84, 31.97 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: * QG1 VAL 66 + HB VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 66 - HB2 LYS 44 far 0 38 0 - 7.3-8.6 HG12 ILE 35 - HB3 GLU 37 far 0 46 0 - 7.4-8.9 HG12 ILE 35 - HB2 GLU 37 far 0 33 0 - 8.2-10.4 QG1 VAL 66 - HB2 GLU 37 far 0 59 0 - 9.7-11.9 QG1 VAL 66 - HB3 GLU 37 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3007 from cnoeabs.peaks (8.26, 1.04, 22.54 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.0-2.1 824=100, 823/2.1=68...(15) H LYS 64 - QG2 VAL 66 far 0 60 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 3008 from cnoeabs.peaks (3.61, 1.04, 22.54 ppm; 3.10 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.3-2.4 3000=100, 3013/2.1=62...(14) Violated in 0 structures by 0.00 A. Peak 3009 from cnoeabs.peaks (1.84, 1.04, 22.54 ppm; 3.00 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 44 - QG2 VAL 66 far 0 63 0 - 6.1-7.5 HG3 PRO 19 - QG2 VAL 66 far 0 71 0 - 7.6-8.0 HB2 GLU 37 - QG2 VAL 66 far 0 65 0 - 9.1-11.6 HB3 GLU 37 - QG2 VAL 66 far 0 85 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3010 from cnoeabs.peaks (1.04, 1.04, 22.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 66 + QG2 VAL 66 OK 100 100 - 100 Peak 3011 from cnoeabs.peaks (1.12, 1.04, 22.54 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + QG2 VAL 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 THR 13 - QG2 VAL 66 far 0 93 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 3012 from cnoeabs.peaks (8.26, 1.12, 21.65 ppm; 3.95 A increased from 3.51 A): 1 out of 8 assignments used, quality = 1.00: * H VAL 66 + QG1 VAL 66 OK 100 100 100 100 3.7-3.8 825=100, 824/2.1=93...(15) H GLY 16 - QG2 THR 13 poor 20 44 45 - 1.9-8.1 H GLU 22 - QG2 THR 13 far 6 41 15 - 4.0-5.6 H GLU 77 - QG2 THR 13 far 4 80 5 - 4.2-7.5 H LYS 64 - QG1 VAL 66 far 0 60 0 - 6.8-6.9 H ALA 86 - QG2 THR 13 far 0 73 0 - 6.9-17.3 H ASP 88 - QG2 THR 13 far 0 73 0 - 9.7-21.6 H VAL 66 - QG2 THR 13 far 0 80 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3013 from cnoeabs.peaks (3.61, 1.12, 21.65 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.3-2.4 3.2=95, 3000/2.1=65...(14) HA VAL 66 - QG2 THR 13 far 0 80 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3014 from cnoeabs.peaks (1.84, 1.12, 21.65 ppm; 2.83 A): 2 out of 10 assignments used, quality = 1.00: * HB VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 22 + QG2 THR 13 OK 33 80 65 63 2.6-4.8 4451/6206=17...(7) HG3 PRO 19 - QG2 THR 13 poor 19 50 55 69 2.9-4.0 2.3/4359=17, 2.3/4350=17...(9) HG3 PRO 19 - QG1 VAL 66 far 0 71 0 - 6.3-6.7 HB3 PRO 84 - QG2 THR 13 far 0 73 0 - 7.0-15.8 HB2 LYS 44 - QG1 VAL 66 far 0 63 0 - 7.3-8.6 HB3 LYS 78 - QG2 THR 13 far 0 44 0 - 8.5-11.5 HG2 PRO 81 - QG2 THR 13 far 0 64 0 - 9.5-12.4 HB2 GLU 37 - QG1 VAL 66 far 0 65 0 - 9.7-11.9 HB3 GLU 37 - QG1 VAL 66 far 0 85 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3015 from cnoeabs.peaks (1.04, 1.12, 21.65 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 66 + QG1 VAL 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 66 - QG2 THR 13 far 0 80 0 - 8.2-9.7 QD2 LEU 34 - QG1 VAL 66 far 0 85 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3016 from cnoeabs.peaks (1.12, 1.12, 21.65 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 66 + QG1 VAL 66 OK 100 100 - 100 QG2 THR 13 + QG2 THR 13 OK 70 70 - 100 Peak 3017 from cnoeabs.peaks (7.41, 3.80, 55.50 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + HA ALA 67 OK 100 100 100 100 2.7-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3018 from cnoeabs.peaks (3.80, 3.80, 55.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 67 + HA ALA 67 OK 100 100 - 100 Peak 3019 from cnoeabs.peaks (1.37, 3.80, 55.50 ppm; 2.80 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 67 + HA ALA 67 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 69 - HA ALA 67 far 0 93 0 - 5.0-5.0 HG2 LYS 68 - HA ALA 67 far 0 100 0 - 5.9-7.4 QB ALA 89 - HA ALA 67 far 0 92 0 - 7.2-28.7 HB2 LYS 64 - HA ALA 67 far 0 98 0 - 8.1-8.4 HG2 LYS 91 - HA ALA 67 far 0 83 0 - 9.1-38.6 HG2 LYS 44 - HA ALA 67 far 0 100 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3020 from cnoeabs.peaks (7.41, 1.37, 18.31 ppm; 3.03 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + QB ALA 67 OK 100 100 100 100 2.2-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 3021 from cnoeabs.peaks (3.80, 1.37, 18.31 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + QB ALA 67 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 PRO 19 - QB ALA 67 far 0 98 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3022 from cnoeabs.peaks (1.37, 1.37, 18.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 67 + QB ALA 67 OK 100 100 - 100 Peak 3023 from cnoeabs.peaks (7.98, 3.54, 60.08 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HA LYS 68 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3024 from cnoeabs.peaks (3.54, 3.54, 60.08 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + HA LYS 68 OK 100 100 - 100 Peak 3025 from cnoeabs.peaks (1.60, 3.54, 60.08 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 68 + HA LYS 68 OK 100 100 100 100 2.8-3.0 3.0=100 HD3 LYS 65 - HA LYS 68 far 0 78 0 - 7.6-10.1 HG LEU 73 - HA LYS 68 far 0 90 0 - 7.9-9.4 HD2 LYS 65 - HA LYS 68 far 0 71 0 - 8.5-10.3 HG LEU 23 - HA LYS 68 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3026 from cnoeabs.peaks (1.29, 3.54, 60.08 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 68 + HA LYS 68 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 LYS 65 - HA LYS 68 far 0 60 0 - 7.4-9.4 QB ALA 60 - HA LYS 68 far 0 89 0 - 7.5-7.8 HG3 LYS 31 - HA LYS 68 far 0 99 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3027 from cnoeabs.peaks (1.37, 3.54, 60.08 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 68 + HA LYS 68 OK 100 100 100 100 2.7-2.8 3.9=79, 1.8/3028=71...(29) QB ALA 67 + HA LYS 68 OK 97 100 100 97 3.8-3.8 4045/3.0=58...(11) QB ALA 69 - HA LYS 68 far 0 89 0 - 5.0-5.0 HB2 LYS 64 - HA LYS 68 far 0 99 0 - 7.9-8.1 QB ALA 89 - HA LYS 68 far 0 96 0 - 9.1-27.1 Violated in 0 structures by 0.00 A. Peak 3028 from cnoeabs.peaks (0.80, 3.54, 60.08 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 68 + HA LYS 68 OK 100 100 100 100 2.2-2.4 3064=84, 834/3.0=50...(32) QG1 VAL 47 - HA LYS 68 far 0 85 0 - 6.3-6.8 QD1 LEU 73 - HA LYS 68 far 0 65 0 - 6.8-7.7 QG2 ILE 35 - HA LYS 68 far 0 81 0 - 8.6-8.9 QD1 LEU 23 - HA LYS 68 far 0 92 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 3029 from cnoeabs.peaks (1.23, 3.54, 60.08 ppm; 4.65 A increased from 4.38 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 68 + HA LYS 68 OK 100 100 100 100 4.2-4.6 3.0/3028=81, 835/3.0=71...(42) * HD2 LYS 68 + HA LYS 68 OK 100 100 100 100 4.5-4.6 3.0/3028=81, 5.2=70...(43) QD1 LEU 34 - HA LYS 68 far 0 98 0 - 6.3-6.6 HG13 ILE 35 - HA LYS 68 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (1.23, 3.54, 60.08 ppm; 4.65 A increased from 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HA LYS 68 OK 100 100 100 100 4.2-4.6 3.0/3028=81, 836/3.0=71...(42) HD2 LYS 68 + HA LYS 68 OK 100 100 100 100 4.5-4.6 3.0/3028=81, 5.2=70...(43) QD1 LEU 34 - HA LYS 68 far 0 97 0 - 6.3-6.6 HG13 ILE 35 - HA LYS 68 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 3033 from cnoeabs.peaks (7.98, 1.60, 32.10 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.1-2.2 831=100, 832/1.8=74...(23) Violated in 0 structures by 0.00 A. Peak 3034 from cnoeabs.peaks (3.54, 1.60, 32.10 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3035 from cnoeabs.peaks (1.60, 1.60, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 68 + HB2 LYS 68 OK 100 100 - 100 Peak 3036 from cnoeabs.peaks (1.29, 1.60, 32.10 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 68 + HB2 LYS 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 65 - HB2 LYS 68 far 0 60 0 - 4.5-6.7 QB ALA 60 - HB2 LYS 68 far 0 89 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.37, 1.60, 32.10 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.4-3.0 2.9=100 QB ALA 67 - HB2 LYS 68 far 5 100 5 - 4.0-4.3 QB ALA 69 - HB2 LYS 68 far 0 89 0 - 4.3-4.7 HB2 LYS 64 - HB2 LYS 68 far 0 99 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 3038 from cnoeabs.peaks (0.80, 1.60, 32.10 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.6-3.0 2.9=100 QG1 VAL 47 - HB2 LYS 68 far 0 85 0 - 7.8-8.6 QD1 LEU 73 - HB2 LYS 68 far 0 65 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 3039 from cnoeabs.peaks (1.23, 1.60, 32.10 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.2-2.5 3.5=95, 835/831=38...(28) * HD2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 3.5-3.7 3.5=95, 3.0/3042=38...(26) QD1 LEU 34 - HB2 LYS 68 far 0 98 0 - 6.2-7.0 HG13 ILE 35 - HB2 LYS 68 far 0 100 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 3040 from cnoeabs.peaks (1.23, 1.60, 32.10 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.2-2.5 3.5=95, 836/831=38...(28) HD2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 3.5-3.7 3.5=95, 3.0/3042=38...(26) QD1 LEU 34 - HB2 LYS 68 far 0 97 0 - 6.2-7.0 HG13 ILE 35 - HB2 LYS 68 far 0 100 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 3041 from cnoeabs.peaks (2.23, 1.60, 32.10 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 3.0-4.2 4.9=100 HG3 MET 11 - HB2 LYS 68 far 0 73 0 - 7.1-12.9 Violated in 0 structures by 0.00 A. Peak 3042 from cnoeabs.peaks (1.99, 1.60, 32.10 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.9-4.4 3106/1.8=93, 1.8/3095=77...(22) HG2 PRO 19 - HB2 LYS 68 far 0 65 0 - 6.8-7.3 HB2 LEU 34 - HB2 LYS 68 far 0 99 0 - 7.4-10.2 HB2 PRO 19 - HB2 LYS 68 far 0 99 0 - 8.2-8.9 HB2 LEU 23 - HB2 LYS 68 far 0 60 0 - 9.5-9.9 HB3 PRO 19 - HB2 LYS 68 far 0 100 0 - 9.6-10.2 Violated in 1 structures by 0.00 A. Peak 3043 from cnoeabs.peaks (7.98, 1.29, 32.10 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.2-3.5 832=100, 831/1.8=95...(20) Violated in 0 structures by 0.00 A. Peak 3044 from cnoeabs.peaks (3.54, 1.29, 32.10 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3045 from cnoeabs.peaks (1.60, 1.29, 32.10 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 LYS 65 - HB3 LYS 68 far 0 78 0 - 5.2-8.3 HD2 LYS 65 - HB3 LYS 68 far 0 71 0 - 6.3-8.6 HG LEU 73 - HB3 LYS 68 far 0 90 0 - 8.1-10.0 HB2 LEU 12 - HB3 LYS 68 far 0 100 0 - 9.4-13.8 HG LEU 23 - HB3 LYS 68 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3046 from cnoeabs.peaks (1.29, 1.29, 32.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 68 + HB3 LYS 68 OK 100 100 - 100 Peak 3047 from cnoeabs.peaks (1.37, 1.29, 32.10 ppm; 3.18 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 69 - HB3 LYS 68 far 0 89 0 - 4.1-4.5 QB ALA 67 - HB3 LYS 68 far 0 100 0 - 5.2-5.3 HB2 LYS 64 - HB3 LYS 68 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 3048 from cnoeabs.peaks (0.80, 1.29, 32.10 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.5-3.0 2.9=100 QD1 LEU 73 - HB3 LYS 68 far 0 65 0 - 7.5-8.2 QG1 VAL 47 - HB3 LYS 68 far 0 85 0 - 8.5-9.0 QD1 LEU 23 - HB3 LYS 68 far 0 92 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 3049 from cnoeabs.peaks (1.23, 1.29, 32.10 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.0-3.2 3.5=100 * HD2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.7-3.9 3.5=100 QD1 LEU 34 - HB3 LYS 68 far 0 98 0 - 7.5-7.8 HG13 ILE 35 - HB3 LYS 68 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3050 from cnoeabs.peaks (1.23, 1.29, 32.10 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.0-3.2 3.5=100 HD2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.7-3.9 3.5=100 QD1 LEU 34 - HB3 LYS 68 far 0 97 0 - 7.5-7.8 HG13 ILE 35 - HB3 LYS 68 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3051 from cnoeabs.peaks (2.23, 1.29, 32.10 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: * HE2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.0-3.6 3096=100, 1.8/3106=97...(24) HG3 MET 11 - HB3 LYS 68 far 0 73 0 - 7.3-13.6 Violated in 0 structures by 0.00 A. Peak 3052 from cnoeabs.peaks (1.99, 1.29, 32.10 ppm; 4.68 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.0-3.7 3106=100, 1.8/3096=93...(23) HG2 PRO 19 - HB3 LYS 68 far 0 65 0 - 5.9-6.3 HB2 PRO 19 - HB3 LYS 68 far 0 99 0 - 7.2-7.6 HB2 LEU 23 - HB3 LYS 68 far 0 60 0 - 7.9-8.3 HB2 LEU 34 - HB3 LYS 68 far 0 99 0 - 8.6-10.6 HB3 PRO 19 - HB3 LYS 68 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (7.98, 1.37, 25.66 ppm; 4.59 A increased from 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.9-4.5 831/2.9=91, 834/1.8=89...(22) Violated in 0 structures by 0.00 A. Peak 3054 from cnoeabs.peaks (3.54, 1.37, 25.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.7-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3055 from cnoeabs.peaks (1.60, 1.37, 25.66 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.4-3.0 2.9=100 HD3 LYS 65 - HG2 LYS 68 far 0 78 0 - 6.6-9.8 HD2 LYS 65 - HG2 LYS 68 far 0 71 0 - 7.3-9.2 HG LEU 23 - HG2 LYS 68 far 0 99 0 - 9.2-12.3 HG LEU 73 - HG2 LYS 68 far 0 90 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 3056 from cnoeabs.peaks (1.29, 1.37, 25.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 LYS 65 - HG2 LYS 68 far 0 60 0 - 6.3-9.2 HG3 LYS 31 - HG2 LYS 68 far 0 99 0 - 7.7-10.4 QB ALA 60 - HG2 LYS 68 far 0 89 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 3057 from cnoeabs.peaks (1.37, 1.37, 25.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 68 + HG2 LYS 68 OK 100 100 - 100 Peak 3058 from cnoeabs.peaks (0.80, 1.37, 25.66 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: * HG3 LYS 68 + HG2 LYS 68 OK 100 100 100 100 1.8-1.8 1.8=100 QG1 VAL 47 - HG2 LYS 68 far 0 85 0 - 7.2-8.3 QD1 LEU 73 - HG2 LYS 68 far 0 65 0 - 8.7-9.7 QD1 LEU 23 - HG2 LYS 68 far 0 92 0 - 8.8-11.1 QG2 ILE 35 - HG2 LYS 68 far 0 81 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3059 from cnoeabs.peaks (1.23, 1.37, 25.66 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 34 - HG2 LYS 68 far 0 98 0 - 5.1-7.2 HG13 ILE 35 - HG2 LYS 68 far 0 100 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 3060 from cnoeabs.peaks (1.23, 1.37, 25.66 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.4-2.6 3.0=100 QD1 LEU 34 - HG2 LYS 68 far 0 97 0 - 5.1-7.2 HG13 ILE 35 - HG2 LYS 68 far 0 100 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 3061 from cnoeabs.peaks (2.23, 1.37, 25.66 ppm; 5.61 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.5-4.0 3.7=100 HG2 GLU 33 - HG2 LYS 68 far 0 99 0 - 8.3-9.1 HG3 MET 11 - HG2 LYS 68 far 0 73 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 3062 from cnoeabs.peaks (1.99, 1.37, 25.66 ppm; 4.86 A): 1 out of 7 assignments used, quality = 1.00: * HE3 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.6-4.1 3.7=100 HG2 PRO 19 - HG2 LYS 68 far 0 65 0 - 7.3-9.0 HB2 LEU 34 - HG2 LYS 68 far 0 99 0 - 7.4-9.2 HB2 LEU 23 - HG2 LYS 68 far 0 60 0 - 8.0-10.7 HB2 PRO 19 - HG2 LYS 68 far 0 99 0 - 8.2-10.3 HG2 GLU 49 - HG2 LYS 68 far 0 60 0 - 9.3-10.3 HB3 PRO 19 - HG2 LYS 68 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3063 from cnoeabs.peaks (7.98, 0.80, 25.66 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HG3 LYS 68 OK 100 100 100 100 3.6-4.1 834=100, 831/2.9=91...(20) Violated in 0 structures by 0.00 A. Peak 3064 from cnoeabs.peaks (3.54, 0.80, 25.66 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.2-2.4 3028=100, 3.0/834=56...(32) Violated in 0 structures by 0.00 A. Peak 3065 from cnoeabs.peaks (1.60, 0.80, 25.66 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.6-3.0 2.9=100 HD3 LYS 65 - HG3 LYS 68 far 0 78 0 - 7.1-9.9 HD2 LYS 65 - HG3 LYS 68 far 0 71 0 - 8.0-9.8 HG LEU 73 - HG3 LYS 68 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3066 from cnoeabs.peaks (1.29, 0.80, 25.66 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 LYS 65 - HG3 LYS 68 far 0 60 0 - 7.1-9.1 HG3 LYS 31 - HG3 LYS 68 far 0 99 0 - 7.5-9.5 QB ALA 60 - HG3 LYS 68 far 0 89 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 3067 from cnoeabs.peaks (1.37, 0.80, 25.66 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 67 - HG3 LYS 68 far 0 100 0 - 4.4-5.0 QB ALA 69 - HG3 LYS 68 far 0 89 0 - 6.2-6.3 HB2 LYS 64 - HG3 LYS 68 far 0 99 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3068 from cnoeabs.peaks (0.80, 0.80, 25.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 68 + HG3 LYS 68 OK 100 100 - 100 Peak 3069 from cnoeabs.peaks (1.23, 0.80, 25.66 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 QD1 LEU 34 - HG3 LYS 68 far 0 98 0 - 5.5-6.2 HG13 ILE 35 - HG3 LYS 68 far 0 100 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 3070 from cnoeabs.peaks (1.23, 0.80, 25.66 ppm; 3.33 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.3-2.5 3.0=100 QD1 LEU 34 - HG3 LYS 68 far 0 97 0 - 5.5-6.2 HG13 ILE 35 - HG3 LYS 68 far 0 100 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 3071 from cnoeabs.peaks (2.23, 0.80, 25.66 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.3-3.8 3.7=100 HG2 GLU 33 - HG3 LYS 68 far 0 99 0 - 7.8-8.4 HG3 MET 11 - HG3 LYS 68 far 0 73 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 3072 from cnoeabs.peaks (1.99, 0.80, 25.66 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.3-3.8 3.7=100 HB2 LEU 34 - HG3 LYS 68 far 0 99 0 - 5.9-8.4 HG2 PRO 19 - HG3 LYS 68 far 0 65 0 - 8.2-8.5 HG2 GLU 49 - HG3 LYS 68 far 0 60 0 - 8.7-9.5 HB2 PRO 19 - HG3 LYS 68 far 0 99 0 - 9.0-9.4 HB2 LEU 23 - HG3 LYS 68 far 0 60 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3073 from cnoeabs.peaks (7.98, 1.23, 28.78 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H LYS 68 + HD3 LYS 68 OK 100 100 100 100 4.0-4.3 835=100, 831/3.5=88...(23) * H LYS 68 + HD2 LYS 68 OK 100 100 100 100 5.1-5.3 836/1.8=90, 831/3.5=88...(21) Violated in 0 structures by 0.00 A. Peak 3074 from cnoeabs.peaks (3.54, 1.23, 28.78 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 68 + HD3 LYS 68 OK 100 100 100 100 4.2-4.6 3028/3.0=86, 5.2=80...(42) * HA LYS 68 + HD2 LYS 68 OK 100 100 100 100 4.5-4.6 3028/3.0=86, 5.2=80...(43) Violated in 0 structures by 0.00 A. Peak 3075 from cnoeabs.peaks (1.60, 1.23, 28.78 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: HB2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.2-2.5 3.5=100 * HB2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.5-3.7 3.5=100 HD3 LYS 65 - HD3 LYS 68 far 0 78 0 - 4.7-7.6 HD2 LYS 65 - HD3 LYS 68 far 0 71 0 - 5.4-7.0 HD3 LYS 65 - HD2 LYS 68 far 0 78 0 - 6.4-9.3 HD2 LYS 65 - HD2 LYS 68 far 0 71 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 3076 from cnoeabs.peaks (1.29, 1.23, 28.78 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 3.0-3.2 3.5=88, 3106/3.0=47...(30) * HB3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.7-3.9 3.5=88, 3106/3.0=47...(28) HG3 LYS 65 - HD3 LYS 68 far 0 60 0 - 4.7-7.0 HG3 LYS 65 - HD2 LYS 68 far 0 60 0 - 6.4-8.7 HG3 LYS 31 - HD2 LYS 68 far 0 99 0 - 7.8-9.5 HG3 LYS 31 - HD3 LYS 68 far 0 99 0 - 9.5-11.2 QB ALA 60 - HD3 LYS 68 far 0 89 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3077 from cnoeabs.peaks (1.37, 1.23, 28.78 ppm; 3.17 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 67 - HD3 LYS 68 far 0 100 0 - 5.0-5.4 HB2 LYS 64 - HD3 LYS 68 far 0 99 0 - 5.1-5.6 QB ALA 67 - HD2 LYS 68 far 0 100 0 - 5.7-5.9 HB2 LYS 64 - HD2 LYS 68 far 0 99 0 - 5.9-6.6 QB ALA 69 - HD3 LYS 68 far 0 89 0 - 6.2-6.4 QB ALA 69 - HD2 LYS 68 far 0 89 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 3078 from cnoeabs.peaks (0.80, 1.23, 28.78 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.3-2.5 3.0=100 HG3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 QG1 VAL 47 - HD3 LYS 68 far 0 85 0 - 8.4-9.5 QG1 VAL 47 - HD2 LYS 68 far 0 85 0 - 8.5-9.0 QG2 ILE 35 - HD2 LYS 68 far 0 81 0 - 9.5-10.0 QD1 LEU 73 - HD3 LYS 68 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3079 from cnoeabs.peaks (1.23, 1.23, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 68 + HD2 LYS 68 OK 100 100 - 100 HD3 LYS 68 + HD3 LYS 68 OK 100 100 - 100 Peak 3080 from cnoeabs.peaks (1.23, 1.23, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 68 + HD3 LYS 68 OK 100 100 - 100 HD2 LYS 68 + HD2 LYS 68 OK 100 100 - 100 Reference assignment not found: HD3 LYS 68 - HD2 LYS 68 Peak 3081 from cnoeabs.peaks (2.23, 1.23, 28.78 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 33 - HD2 LYS 68 far 0 99 0 - 8.3-9.2 HG3 MET 11 - HD3 LYS 68 far 0 73 0 - 9.1-15.2 HG2 GLU 33 - HD3 LYS 68 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3082 from cnoeabs.peaks (1.99, 1.23, 28.78 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 34 - HD2 LYS 68 far 0 99 0 - 5.6-7.8 HB2 LEU 34 - HD3 LYS 68 far 0 99 0 - 6.1-9.1 HG2 PRO 19 - HD3 LYS 68 far 0 65 0 - 8.8-9.2 HG2 PRO 19 - HD2 LYS 68 far 0 65 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3083 from cnoeabs.peaks (7.98, 1.23, 28.78 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 68 + HD3 LYS 68 OK 100 100 100 100 4.0-4.3 836=100, 831/3.5=88...(23) H LYS 68 + HD2 LYS 68 OK 100 100 100 100 5.1-5.3 836/1.8=90, 831/3.5=88...(21) Violated in 0 structures by 0.00 A. Peak 3084 from cnoeabs.peaks (3.54, 1.23, 28.78 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 68 + HD3 LYS 68 OK 100 100 100 100 4.2-4.6 3028/3.0=86, 5.2=80...(42) HA LYS 68 + HD2 LYS 68 OK 100 100 100 100 4.5-4.6 3028/3.0=86, 5.2=80...(43) Violated in 0 structures by 0.00 A. Peak 3085 from cnoeabs.peaks (1.60, 1.23, 28.78 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.2-2.5 3.5=100 HB2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.5-3.7 3.5=100 HD3 LYS 65 - HD3 LYS 68 far 0 78 0 - 4.7-7.6 HD2 LYS 65 - HD3 LYS 68 far 0 71 0 - 5.4-7.0 HD3 LYS 65 - HD2 LYS 68 far 0 78 0 - 6.4-9.3 HD2 LYS 65 - HD2 LYS 68 far 0 71 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 3086 from cnoeabs.peaks (1.29, 1.23, 28.78 ppm; 3.31 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 3.0-3.2 3.5=88, 3106/3.0=47...(30) HB3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.7-3.9 3.5=88, 3106/3.0=47...(28) HG3 LYS 65 - HD3 LYS 68 far 0 60 0 - 4.7-7.0 HG3 LYS 65 - HD2 LYS 68 far 0 60 0 - 6.4-8.7 HG3 LYS 31 - HD2 LYS 68 far 0 99 0 - 7.8-9.5 HG3 LYS 31 - HD3 LYS 68 far 0 99 0 - 9.5-11.2 QB ALA 60 - HD3 LYS 68 far 0 89 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3087 from cnoeabs.peaks (1.37, 1.23, 28.78 ppm; 3.17 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.4-2.6 3.0=100 QB ALA 67 - HD3 LYS 68 far 0 100 0 - 5.0-5.4 HB2 LYS 64 - HD3 LYS 68 far 0 99 0 - 5.1-5.6 QB ALA 67 - HD2 LYS 68 far 0 100 0 - 5.7-5.9 HB2 LYS 64 - HD2 LYS 68 far 0 99 0 - 5.9-6.6 QB ALA 69 - HD3 LYS 68 far 0 89 0 - 6.2-6.4 QB ALA 69 - HD2 LYS 68 far 0 89 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 3088 from cnoeabs.peaks (0.80, 1.23, 28.78 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.3-2.5 3.0=100 QG1 VAL 47 - HD3 LYS 68 far 0 85 0 - 8.4-9.5 QG1 VAL 47 - HD2 LYS 68 far 0 85 0 - 8.5-9.0 QG2 ILE 35 - HD2 LYS 68 far 0 81 0 - 9.5-10.0 QD1 LEU 73 - HD3 LYS 68 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3089 from cnoeabs.peaks (1.23, 1.23, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 68 + HD3 LYS 68 OK 100 100 - 100 HD2 LYS 68 + HD2 LYS 68 OK 100 100 - 100 Reference assignment not found: HD2 LYS 68 - HD3 LYS 68 Peak 3090 from cnoeabs.peaks (1.23, 1.23, 28.78 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 68 + HD3 LYS 68 OK 100 100 - 100 HD2 LYS 68 + HD2 LYS 68 OK 100 100 - 100 Peak 3091 from cnoeabs.peaks (2.23, 1.23, 28.78 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HE2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 33 - HD2 LYS 68 far 0 99 0 - 8.3-9.2 HG3 MET 11 - HD3 LYS 68 far 0 73 0 - 9.1-15.2 HG2 GLU 33 - HD3 LYS 68 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3092 from cnoeabs.peaks (1.99, 1.23, 28.78 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: * HE3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 34 - HD2 LYS 68 far 0 99 0 - 5.6-7.8 HB2 LEU 34 - HD3 LYS 68 far 0 99 0 - 6.1-9.1 HG2 PRO 19 - HD3 LYS 68 far 0 65 0 - 8.8-9.2 HG2 PRO 19 - HD2 LYS 68 far 0 65 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3093 from cnoeabs.peaks (7.98, 2.23, 40.80 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HE2 LYS 68 OK 100 100 100 100 5.0-6.2 837=100, 836/3.0=97...(16) Violated in 1 structures by 0.00 A. Peak 3094 from cnoeabs.peaks (3.54, 2.23, 40.80 ppm; 5.72 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + HE2 LYS 68 OK 100 100 100 100 4.0-5.3 3.0/3096=95, 3028/3.7=91...(26) Violated in 0 structures by 0.00 A. Peak 3095 from cnoeabs.peaks (1.60, 2.23, 40.80 ppm; 4.40 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 68 + HE2 LYS 68 OK 100 100 100 100 3.0-4.2 1.8/3096=88, 3042/1.8=79...(21) HD3 LYS 65 - HE2 LYS 68 far 12 78 15 - 4.7-9.7 HD2 LYS 65 - HE2 LYS 68 far 0 71 0 - 6.4-9.2 HG LEU 23 - HE2 LYS 68 far 0 99 0 - 9.3-10.5 HG LEU 73 - HE2 LYS 68 far 0 90 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3096 from cnoeabs.peaks (1.29, 2.23, 40.80 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.0-3.6 3106/1.8=83, 1.8/3095=63...(24) HG3 LYS 65 - HE2 LYS 68 far 0 60 0 - 6.0-8.6 HG3 LYS 31 - HE2 LYS 68 far 0 99 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 3097 from cnoeabs.peaks (1.37, 2.23, 40.80 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.5-4.0 3.7=100 QB ALA 69 - HE2 LYS 68 far 0 89 0 - 5.6-7.0 QB ALA 67 - HE2 LYS 68 far 0 100 0 - 6.5-7.2 HB2 LYS 64 - HE2 LYS 68 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 3098 from cnoeabs.peaks (0.80, 2.23, 40.80 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.3-3.8 3.7=100 QD1 LEU 23 - HE2 LYS 68 far 0 92 0 - 9.0-10.1 QD1 LEU 73 - HE2 LYS 68 far 0 65 0 - 9.4-10.9 QG1 VAL 47 - HE2 LYS 68 far 0 85 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3099 from cnoeabs.peaks (1.23, 2.23, 40.80 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 34 - HE2 LYS 68 far 0 98 0 - 7.6-8.2 HG13 ILE 35 - HE2 LYS 68 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3100 from cnoeabs.peaks (1.23, 2.23, 40.80 ppm; 3.17 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 34 - HE2 LYS 68 far 0 97 0 - 7.6-8.2 HG13 ILE 35 - HE2 LYS 68 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3101 from cnoeabs.peaks (2.23, 2.23, 40.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 68 + HE2 LYS 68 OK 100 100 - 100 Peak 3102 from cnoeabs.peaks (1.99, 2.23, 40.80 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HE3 LYS 68 + HE2 LYS 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 19 - HE2 LYS 68 far 0 65 0 - 7.4-8.9 HB2 LEU 34 - HE2 LYS 68 far 0 99 0 - 7.9-10.6 HB2 LEU 23 - HE2 LYS 68 far 0 60 0 - 7.9-8.9 HB2 PRO 19 - HE2 LYS 68 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3103 from cnoeabs.peaks (7.98, 1.99, 40.80 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HE3 LYS 68 OK 100 100 100 100 5.0-6.3 832/3106=97, 835/3.0=97...(17) Violated in 4 structures by 0.01 A. Peak 3104 from cnoeabs.peaks (3.54, 1.99, 40.80 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 68 + HE3 LYS 68 OK 100 100 100 100 3.9-5.4 6.0=100 HA LYS 68 - HB2 LEU 23 far 0 38 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3105 from cnoeabs.peaks (1.60, 1.99, 40.80 ppm; 3.92 A): 2 out of 10 assignments used, quality = 1.00: * HB2 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.9-4.4 1.8/3106=82, 3042=72...(22) HG LEU 23 + HB2 LEU 23 OK 35 35 100 100 2.5-2.6 3.0=100 HD3 LYS 65 - HE3 LYS 68 far 0 78 0 - 4.6-9.4 HD2 LYS 65 - HE3 LYS 68 far 0 71 0 - 5.6-9.3 HG LEU 73 - HB2 LEU 23 far 0 30 0 - 7.0-9.4 HG LEU 23 - HE3 LYS 68 far 0 99 0 - 9.3-10.5 HB2 LYS 68 - HB2 LEU 23 far 0 38 0 - 9.5-9.9 HB2 LEU 12 - HB2 LEU 23 far 0 37 0 - 9.6-13.3 HG LEU 85 - HB2 LEU 23 far 0 37 0 - 9.8-24.3 HG LEU 73 - HE3 LYS 68 far 0 90 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3106 from cnoeabs.peaks (1.29, 1.99, 40.80 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.0-3.7 3096/1.8=64, 1.8/3042=53...(23) HG3 LYS 65 - HE3 LYS 68 far 0 60 0 - 4.9-8.6 HB2 LYS 26 - HB2 LEU 23 far 0 30 0 - 7.0-7.3 HG3 LYS 31 - HE3 LYS 68 far 0 99 0 - 7.6-11.2 HB3 LYS 68 - HB2 LEU 23 far 0 38 0 - 7.9-8.3 HG3 LYS 17 - HB2 LEU 23 far 0 24 0 - 8.6-12.2 Violated in 3 structures by 0.01 A. Peak 3107 from cnoeabs.peaks (1.37, 1.99, 40.80 ppm; 3.88 A): 1 out of 7 assignments used, quality = 1.00: * HG2 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.6-4.1 3.7=100 QB ALA 69 - HE3 LYS 68 far 0 89 0 - 5.5-7.3 QB ALA 67 - HE3 LYS 68 far 0 100 0 - 6.5-7.3 QB ALA 69 - HB2 LEU 23 far 0 29 0 - 7.0-7.2 HB2 LYS 64 - HE3 LYS 68 far 0 99 0 - 7.2-8.2 HG2 LYS 68 - HB2 LEU 23 far 0 38 0 - 8.0-10.7 HB3 LEU 12 - HB2 LEU 23 far 0 35 0 - 9.5-13.4 Violated in 4 structures by 0.01 A. Peak 3108 from cnoeabs.peaks (0.80, 1.99, 40.80 ppm; 3.68 A): 2 out of 7 assignments used, quality = 1.00: * HG3 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.3-3.8 3.7=95, 2.9/3106=58...(18) QD1 LEU 23 + HB2 LEU 23 OK 31 31 100 100 3.2-3.2 3.1=100 QD1 LEU 23 - HE3 LYS 68 far 0 92 0 - 9.0-10.3 HG3 LYS 68 - HB2 LEU 23 far 0 38 0 - 9.1-9.6 QD1 LEU 73 - HE3 LYS 68 far 0 65 0 - 9.2-10.9 QD2 LEU 79 - HB2 LEU 23 far 0 28 0 - 9.4-9.7 QG1 VAL 47 - HE3 LYS 68 far 0 85 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3109 from cnoeabs.peaks (1.23, 1.99, 40.80 ppm; 3.15 A): 2 out of 8 assignments used, quality = 1.00: * HD2 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 26 - HB2 LEU 23 far 0 26 0 - 5.2-5.9 QD1 LEU 34 - HE3 LYS 68 far 0 98 0 - 7.6-8.2 QG2 THR 83 - HB2 LEU 23 far 0 32 0 - 7.8-15.0 HG2 LYS 17 - HB2 LEU 23 far 0 32 0 - 7.9-12.0 HB2 LEU 79 - HB2 LEU 23 far 0 20 0 - 9.0-9.3 HG13 ILE 35 - HE3 LYS 68 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3110 from cnoeabs.peaks (1.23, 1.99, 40.80 ppm; 3.15 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 26 - HB2 LEU 23 far 0 25 0 - 5.2-5.9 QD1 LEU 34 - HE3 LYS 68 far 0 97 0 - 7.6-8.2 QG2 THR 83 - HB2 LEU 23 far 0 32 0 - 7.8-15.0 HG2 LYS 17 - HB2 LEU 23 far 0 33 0 - 7.9-12.0 HB2 LEU 79 - HB2 LEU 23 far 0 21 0 - 9.0-9.3 HG13 ILE 35 - HE3 LYS 68 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3111 from cnoeabs.peaks (2.23, 1.99, 40.80 ppm; 2.53 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 68 + HE3 LYS 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 25 - HB2 LEU 23 far 0 35 0 - 6.9-8.2 HE2 LYS 68 - HB2 LEU 23 far 0 38 0 - 7.9-8.9 HG2 GLU 77 - HB2 LEU 23 far 0 36 0 - 8.8-9.9 HG3 MET 11 - HE3 LYS 68 far 0 73 0 - 8.9-15.7 HG2 GLU 33 - HE3 LYS 68 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3112 from cnoeabs.peaks (1.99, 1.99, 40.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 68 + HE3 LYS 68 OK 100 100 - 100 Peak 3113 from cnoeabs.peaks (7.52, 3.87, 55.25 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HA ALA 69 OK 100 100 100 100 2.8-2.9 3.0=100 H ASN 63 - HA ALA 69 far 0 100 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 3114 from cnoeabs.peaks (3.87, 3.87, 55.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 69 + HA ALA 69 OK 100 100 - 100 Peak 3115 from cnoeabs.peaks (1.38, 3.87, 55.25 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 69 + HA ALA 69 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 68 - HA ALA 69 far 0 89 0 - 5.4-6.6 QB ALA 67 - HA ALA 69 far 0 93 0 - 6.6-6.6 HB3 LEU 12 - HA ALA 69 far 0 98 0 - 6.8-10.6 QB ALA 89 - HA ALA 69 far 0 60 0 - 8.2-23.8 Violated in 0 structures by 0.00 A. Peak 3116 from cnoeabs.peaks (7.52, 1.38, 17.66 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + QB ALA 69 OK 100 100 100 100 2.0-2.1 2.9=100 H ASN 63 - QB ALA 69 far 0 100 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 3117 from cnoeabs.peaks (3.87, 1.38, 17.66 ppm; 2.99 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 69 + QB ALA 69 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 22 - QB ALA 69 far 0 81 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3118 from cnoeabs.peaks (1.38, 1.38, 17.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 69 + QB ALA 69 OK 100 100 - 100 Peak 3119 from cnoeabs.peaks (8.33, 4.40, 61.49 ppm; 3.68 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA TYR 70 OK 100 100 100 100 2.8-2.8 3.0=100 H ALA 72 + HA TYR 70 OK 82 95 90 97 4.1-4.4 337/3.6=54, 1004/1075=50...(11) H ALA 60 - HA TYR 70 far 0 71 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 3120 from cnoeabs.peaks (4.40, 4.40, 61.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HA TYR 70 OK 100 100 - 100 Peak 3121 from cnoeabs.peaks (2.98, 4.40, 61.49 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 3.0-3.0 3.0=100 HE2 LYS 91 - HA TYR 70 far 0 85 0 - 7.4-36.2 HE3 LYS 91 - HA TYR 70 far 0 85 0 - 8.8-36.8 Violated in 0 structures by 0.00 A. Peak 3122 from cnoeabs.peaks (3.32, 4.40, 61.49 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + HA TYR 70 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3123 from cnoeabs.peaks (6.80, 4.40, 61.49 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + HA TYR 70 OK 100 100 100 100 4.2-4.3 3138=100, 2.2/4577=100...(9) QD TYR 32 - HA TYR 70 far 0 89 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 3124 from cnoeabs.peaks (7.33, 4.40, 61.49 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + HA TYR 70 OK 100 100 100 100 2.0-2.4 4577=100, 847/3.0=50...(18) Violated in 0 structures by 0.00 A. Peak 3125 from cnoeabs.peaks (8.33, 2.98, 37.49 ppm; 3.39 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.2-2.3 844=100, 845/1.8=63...(14) H ALA 60 + HB2 TYR 70 OK 68 71 100 96 3.4-3.8 5355=44, 5354/1.8=40...(10) H ALA 72 - HB2 TYR 70 far 0 95 0 - 5.0-5.4 Violated in 0 structures by 0.00 A. Peak 3126 from cnoeabs.peaks (4.40, 2.98, 37.49 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HB2 TYR 70 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3127 from cnoeabs.peaks (2.98, 2.98, 37.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TYR 70 + HB2 TYR 70 OK 100 100 - 100 Peak 3128 from cnoeabs.peaks (3.32, 2.98, 37.49 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + HB2 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3129 from cnoeabs.peaks (6.80, 2.98, 37.49 ppm; 5.42 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + HB2 TYR 70 OK 100 100 100 100 4.4-4.4 4.4=100 QD TYR 32 - HB2 TYR 70 far 0 89 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 3130 from cnoeabs.peaks (7.33, 2.98, 37.49 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + HB2 TYR 70 OK 100 100 100 100 2.3-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (8.33, 3.32, 37.49 ppm; 3.74 A increased from 3.33 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + HB3 TYR 70 OK 100 100 100 100 3.5-3.5 845=100, 844/1.8=90...(14) H ALA 60 + HB3 TYR 70 OK 70 71 100 99 3.1-3.7 5354=61, 3.5/5596=49...(10) H ALA 72 - HB3 TYR 70 far 0 95 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 3132 from cnoeabs.peaks (4.40, 3.32, 37.49 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3133 from cnoeabs.peaks (2.98, 3.32, 37.49 ppm; 2.83 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 91 - HB3 TYR 70 far 0 85 0 - 5.9-38.7 HE3 LYS 91 - HB3 TYR 70 far 0 85 0 - 7.2-38.9 HD3 ARG 45 - HB3 TYR 70 far 0 57 0 - 9.3-13.1 HD2 ARG 45 - HB3 TYR 70 far 0 57 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3134 from cnoeabs.peaks (3.32, 3.32, 37.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + HB3 TYR 70 OK 100 100 - 100 Peak 3135 from cnoeabs.peaks (6.80, 3.32, 37.49 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + HB3 TYR 70 OK 100 100 100 100 4.5-4.5 4.4=100 QD TYR 32 - HB3 TYR 70 far 0 89 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 3136 from cnoeabs.peaks (7.33, 3.32, 37.49 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + HB3 TYR 70 OK 100 100 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3137 from cnoeabs.peaks (8.33, 6.80, 117.91 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + QE TYR 70 OK 100 100 100 100 4.9-5.1 847/2.2=98, 846=86...(13) H ALA 60 + QE TYR 70 OK 69 71 100 97 5.5-5.7 5339/2.2=66, 5354/4.4=48...(6) H ALA 72 - QE TYR 70 far 0 94 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3138 from cnoeabs.peaks (4.40, 6.80, 117.91 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + QE TYR 70 OK 100 100 100 100 4.2-4.3 4577/2.2=100, 3123=88...(9) Violated in 0 structures by 0.00 A. Peak 3139 from cnoeabs.peaks (2.98, 6.80, 117.91 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 70 + QE TYR 70 OK 100 100 100 100 4.4-4.4 4.4=100 HD2 ARG 45 - QE TYR 70 far 0 57 0 - 7.7-10.6 HD3 ARG 45 - QE TYR 70 far 0 57 0 - 8.0-11.5 HE2 LYS 91 - QE TYR 70 far 0 85 0 - 8.9-35.5 HE3 LYS 91 - QE TYR 70 far 0 85 0 - 9.0-35.8 Violated in 0 structures by 0.00 A. Peak 3140 from cnoeabs.peaks (3.32, 6.80, 117.91 ppm; 5.67 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + QE TYR 70 OK 100 100 100 100 4.5-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 3141 from cnoeabs.peaks (6.80, 6.80, 117.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 3142 from cnoeabs.peaks (7.33, 6.80, 117.91 ppm; 2.53 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 3143 from cnoeabs.peaks (8.33, 7.33, 133.00 ppm; 6.20 A): 3 out of 3 assignments used, quality = 0.99: * H TYR 70 + QD TYR 70 OK 92 92 100 100 3.2-3.4 4.6=100 H ALA 72 + QD TYR 70 OK 83 83 100 100 5.8-6.2 337/4.5=90, 1068/3124=82...(6) H ALA 60 + QD TYR 70 OK 60 60 100 100 3.8-4.1 2.9/5347=83, 5354/2.5=71...(8) Violated in 0 structures by 0.00 A. Peak 3144 from cnoeabs.peaks (4.40, 7.33, 133.00 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.92: * HA TYR 70 + QD TYR 70 OK 92 92 100 100 2.0-2.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 3145 from cnoeabs.peaks (2.98, 7.33, 133.00 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.92: * HB2 TYR 70 + QD TYR 70 OK 92 92 100 100 2.3-2.3 2.5=100 HE2 LYS 91 - QD TYR 70 far 0 73 0 - 7.2-33.9 HD2 ARG 45 - QD TYR 70 far 0 48 0 - 7.3-9.9 HD3 ARG 45 - QD TYR 70 far 0 48 0 - 7.3-11.0 HE3 LYS 91 - QD TYR 70 far 0 73 0 - 8.2-34.9 Violated in 0 structures by 0.00 A. Peak 3146 from cnoeabs.peaks (3.32, 7.33, 133.00 ppm; 5.89 A): 1 out of 1 assignment used, quality = 0.92: * HB3 TYR 70 + QD TYR 70 OK 92 92 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3147 from cnoeabs.peaks (6.80, 7.33, 133.00 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.92: * QE TYR 70 + QD TYR 70 OK 92 92 100 100 2.2-2.2 2.2=100 QD TYR 32 - QD TYR 70 far 0 77 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 3148 from cnoeabs.peaks (7.33, 7.33, 133.00 ppm; diagonal): 1 out of 1 assignment used, quality = 0.92: * QD TYR 70 + QD TYR 70 OK 92 92 - 100 Peak 3149 from cnoeabs.peaks (8.13, 3.97, 55.37 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 71 + HA ALA 71 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 89 - HA ALA 71 far 0 83 0 - 9.4-29.8 Violated in 0 structures by 0.00 A. Peak 3150 from cnoeabs.peaks (3.97, 3.97, 55.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 71 + HA ALA 71 OK 100 100 - 100 Peak 3151 from cnoeabs.peaks (1.52, 3.97, 55.37 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 71 + HA ALA 71 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 72 - HA ALA 71 far 0 65 0 - 5.0-5.0 HB2 LYS 56 - HA ALA 71 far 0 85 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3152 from cnoeabs.peaks (8.13, 1.52, 16.95 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 71 + QB ALA 71 OK 100 100 100 100 2.2-2.2 2.9=100 H MET 11 - QB ALA 71 far 0 68 0 - 9.3-13.6 H ALA 89 - QB ALA 71 far 0 83 0 - 9.8-25.2 H LEU 30 - QB ALA 71 far 0 89 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3153 from cnoeabs.peaks (3.97, 1.52, 16.95 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 71 + QB ALA 71 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 72 - QB ALA 71 far 0 100 0 - 3.9-3.9 HA PRO 19 - QB ALA 71 far 0 81 0 - 8.3-8.5 HA LEU 76 - QB ALA 71 far 0 68 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 3154 from cnoeabs.peaks (1.52, 1.52, 16.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 71 + QB ALA 71 OK 100 100 - 100 Peak 3155 from cnoeabs.peaks (8.35, 3.96, 54.32 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 72 + HA ALA 72 OK 100 100 100 100 2.9-2.9 2.9=100 H TYR 70 - HA ALA 72 far 0 95 0 - 6.9-7.1 Violated in 0 structures by 0.00 A. Peak 3156 from cnoeabs.peaks (3.96, 3.96, 54.32 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 72 + HA ALA 72 OK 100 100 - 100 Peak 3157 from cnoeabs.peaks (1.49, 3.96, 54.32 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 72 + HA ALA 72 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 71 - HA ALA 72 far 0 65 0 - 3.9-3.9 HG LEU 79 - HA ALA 72 far 0 87 0 - 7.5-7.9 HB3 LYS 26 - HA ALA 72 far 0 71 0 - 8.3-8.6 HG3 ARG 27 - HA ALA 72 far 0 71 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3158 from cnoeabs.peaks (8.35, 1.49, 17.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 72 + QB ALA 72 OK 100 100 100 100 2.1-2.2 2.9=100 H TYR 70 - QB ALA 72 far 0 95 0 - 4.8-5.2 H ARG 28 - QB ALA 72 far 0 100 0 - 9.5-10.1 H ASN 90 - QB ALA 72 far 0 60 0 - 9.5-21.3 Violated in 0 structures by 0.00 A. Peak 3159 from cnoeabs.peaks (3.96, 1.49, 17.66 ppm; 2.97 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 72 + QB ALA 72 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 19 - QB ALA 72 far 0 68 0 - 3.8-4.2 HA LEU 23 - QB ALA 72 far 0 57 0 - 4.6-4.8 HA ALA 71 - QB ALA 72 far 0 100 0 - 5.0-5.0 HA LEU 76 - QB ALA 72 far 0 81 0 - 5.8-6.4 HA GLU 25 - QB ALA 72 far 0 97 0 - 8.7-9.1 HA3 GLY 16 - QB ALA 72 far 0 97 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3160 from cnoeabs.peaks (1.49, 1.49, 17.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 72 + QB ALA 72 OK 100 100 - 100 Peak 3161 from cnoeabs.peaks (8.57, 3.91, 57.61 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-2.8 3.0=100 H LEU 73 - HA LEU 23 far 0 80 0 - 7.7-8.0 H GLY 29 - HA LEU 23 far 0 74 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3162 from cnoeabs.peaks (3.91, 3.91, 57.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 HA LEU 23 + HA LEU 23 OK 61 61 - 100 Peak 3163 from cnoeabs.peaks (1.75, 3.91, 57.61 ppm; 3.45 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 ARG 27 - HA LEU 23 far 0 56 0 - 4.5-4.9 QB ALA 74 - HA LEU 73 far 0 78 0 - 5.0-5.0 QE MET 11 - HA LEU 73 far 0 92 0 - 6.4-8.3 HB2 LEU 73 - HA LEU 23 far 0 80 0 - 8.0-9.5 QB ALA 74 - HA LEU 23 far 0 56 0 - 9.0-9.2 HB3 ARG 28 - HA LEU 23 far 0 71 0 - 9.1-10.6 HB2 ARG 27 - HA LEU 73 far 0 78 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3164 from cnoeabs.peaks (1.67, 3.91, 57.61 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 ARG 27 - HA LEU 23 far 0 45 0 - 5.9-6.4 HB2 LYS 14 - HA LEU 73 far 0 71 0 - 7.3-10.8 HB2 LEU 30 - HA LEU 23 far 0 59 0 - 7.3-7.6 HB3 LYS 14 - HA LEU 73 far 0 71 0 - 8.0-12.0 HB3 LEU 73 - HA LEU 23 far 0 80 0 - 8.4-9.7 HG3 ARG 28 - HA LEU 23 far 0 76 0 - 8.9-11.5 HB2 LYS 14 - HA LEU 23 far 0 49 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3165 from cnoeabs.peaks (1.62, 3.91, 57.61 ppm; 3.40 A): 2 out of 15 assignments used, quality = 0.98: * HG LEU 73 + HA LEU 73 OK 90 100 90 100 2.8-4.2 3.7=79, 2.1/3167=75...(15) HG LEU 23 + HA LEU 23 OK 76 77 100 99 3.0-3.1 4.3=50, 2.1/3166=48...(13) HG LEU 85 - HA LEU 73 far 0 93 0 - 5.0-21.6 HG LEU 85 - HA LEU 23 far 0 70 0 - 6.8-22.3 HG LEU 23 - HA LEU 73 far 0 99 0 - 6.9-7.5 HB3 LEU 85 - HA LEU 73 far 0 63 0 - 7.1-19.9 HB2 LYS 14 - HA LEU 73 far 0 63 0 - 7.3-10.8 HG LEU 87 - HA LEU 73 far 0 98 0 - 7.3-21.3 HB2 LEU 12 - HA LEU 73 far 0 83 0 - 7.8-10.8 HB2 LEU 87 - HA LEU 73 far 0 83 0 - 7.9-22.0 HB3 LYS 14 - HA LEU 73 far 0 63 0 - 8.0-12.0 HB3 LEU 85 - HA LEU 23 far 0 43 0 - 8.1-22.5 HG LEU 73 - HA LEU 23 far 0 80 0 - 8.3-10.4 HD3 LYS 91 - HA LEU 73 far 0 87 0 - 8.8-31.0 HB2 LYS 14 - HA LEU 23 far 0 43 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3166 from cnoeabs.peaks (0.78, 3.91, 57.61 ppm; 2.95 A): 2 out of 10 assignments used, quality = 0.82: QD1 LEU 23 + HA LEU 23 OK 69 72 100 96 2.0-2.4 1614=46, 1616/3.0=42...(14) HG2 LYS 26 + HA LEU 23 OK 40 43 100 93 2.4-3.1 3190=77, 1.8/4523=22...(11) ! QD1 LEU 73 - HA LEU 73 far 10 100 10 - 3.5-3.9 QD1 LEU 30 - HA LEU 23 far 0 78 0 - 3.8-4.1 QD1 LEU 23 - HA LEU 73 far 0 96 0 - 4.5-4.9 QD1 LEU 30 - HA LEU 73 far 0 99 0 - 7.4-7.9 HG2 LYS 26 - HA LEU 73 far 0 63 0 - 7.4-9.1 QD2 LEU 79 - HA LEU 73 far 0 98 0 - 8.4-8.8 QD1 LEU 73 - HA LEU 23 far 0 80 0 - 8.5-9.1 QD2 LEU 79 - HA LEU 23 far 0 76 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3167 from cnoeabs.peaks (0.84, 3.91, 57.61 ppm; 2.99 A): 1 out of 11 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 100 100 99 1.9-2.9 3197=74, 3198/3.0=45...(19) QB ALA 75 - HA LEU 73 far 0 60 0 - 4.9-4.9 QD2 LEU 30 - HA LEU 23 far 0 41 0 - 4.9-5.7 HD2 LYS 26 - HA LEU 23 far 0 75 0 - 5.0-5.2 QB ALA 75 - HA LEU 23 far 0 41 0 - 5.1-5.5 QD2 LEU 85 - HA LEU 73 far 0 100 0 - 5.3-18.7 QD2 LEU 85 - HA LEU 23 far 0 80 0 - 6.4-19.6 QD2 LEU 73 - HA LEU 23 far 0 80 0 - 6.7-8.1 QD2 LEU 87 - HA LEU 73 far 0 100 0 - 7.2-19.2 QD2 LEU 30 - HA LEU 73 far 0 60 0 - 7.8-9.4 QD2 LEU 87 - HA LEU 23 far 0 79 0 - 8.9-21.0 Violated in 0 structures by 0.00 A. Peak 3168 from cnoeabs.peaks (8.57, 1.75, 42.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HB2 LEU 73 OK 100 100 100 100 3.4-3.6 856=99, 857/1.8=84...(16) Violated in 4 structures by 0.00 A. Peak 3169 from cnoeabs.peaks (3.91, 1.75, 42.30 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 76 - HB2 LEU 73 far 0 63 0 - 7.0-7.2 HA LEU 23 - HB2 LEU 73 far 0 85 0 - 8.0-9.5 HA GLU 22 - HB2 LEU 73 far 0 76 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3170 from cnoeabs.peaks (1.75, 1.75, 42.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 3171 from cnoeabs.peaks (1.67, 1.75, 42.30 ppm; 2.82 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 14 - HB2 LEU 73 far 0 71 0 - 6.4-11.5 HB3 LYS 14 - HB2 LEU 73 far 0 71 0 - 7.2-12.4 HB3 LYS 91 - HB2 LEU 73 far 0 90 0 - 8.0-33.2 Violated in 0 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (1.62, 1.75, 42.30 ppm; 3.18 A increased from 3.00 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 85 - HB2 LEU 73 far 0 93 0 - 4.5-22.4 HG LEU 87 - HB2 LEU 73 far 0 98 0 - 5.5-23.3 HB2 LEU 87 - HB2 LEU 73 far 0 83 0 - 5.8-23.7 HB3 LEU 85 - HB2 LEU 73 far 0 63 0 - 6.2-20.6 HB2 LEU 12 - HB2 LEU 73 far 0 83 0 - 6.3-10.6 HB2 LYS 14 - HB2 LEU 73 far 0 63 0 - 6.4-11.5 HD3 LYS 91 - HB2 LEU 73 far 0 87 0 - 7.2-32.5 HB3 LYS 14 - HB2 LEU 73 far 0 63 0 - 7.2-12.4 HD2 LYS 91 - HB2 LEU 73 far 0 85 0 - 8.4-32.3 HG LEU 23 - HB2 LEU 73 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3173 from cnoeabs.peaks (0.78, 1.75, 42.30 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 23 - HB2 LEU 73 far 0 96 0 - 6.4-6.9 HG2 LYS 26 - HB2 LEU 73 far 0 63 0 - 9.0-11.4 QD1 LEU 30 - HB2 LEU 73 far 0 99 0 - 9.0-9.9 QD2 LEU 79 - HB2 LEU 73 far 0 98 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3174 from cnoeabs.peaks (0.84, 1.75, 42.30 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.4 3.1=100 QD2 LEU 85 - HB2 LEU 73 far 0 100 0 - 4.9-19.2 QD2 LEU 87 - HB2 LEU 73 far 0 100 0 - 5.1-20.8 QB ALA 75 - HB2 LEU 73 far 0 60 0 - 6.3-6.7 QD2 LEU 30 - HB2 LEU 73 far 0 60 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3175 from cnoeabs.peaks (8.57, 1.67, 42.30 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HB3 LEU 73 OK 100 100 100 100 2.1-2.4 857=100, 3168/1.8=72...(17) Violated in 0 structures by 0.00 A. Peak 3176 from cnoeabs.peaks (3.91, 1.67, 42.30 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB3 LEU 73 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 76 - HB3 LEU 73 far 0 63 0 - 7.8-8.0 HA LEU 23 - HB3 LEU 73 far 0 85 0 - 8.4-9.7 HA GLU 22 - HB3 LEU 73 far 0 76 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3177 from cnoeabs.peaks (1.75, 1.67, 42.30 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 74 - HB3 LEU 73 far 0 78 0 - 4.0-4.9 QE MET 11 - HB3 LEU 73 far 0 92 0 - 4.2-6.6 HB3 MET 48 - HB3 LEU 73 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3178 from cnoeabs.peaks (1.67, 1.67, 42.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 73 + HB3 LEU 73 OK 100 100 - 100 Peak 3179 from cnoeabs.peaks (1.62, 1.67, 42.30 ppm; 2.92 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 73 + HB3 LEU 73 OK 100 100 100 100 2.4-2.6 3185=100, 858/857=39...(13) HG LEU 85 - HB3 LEU 73 far 0 93 0 - 6.2-23.6 HD3 LYS 91 - HB3 LEU 73 far 0 87 0 - 6.3-33.7 HG LEU 87 - HB3 LEU 73 far 0 98 0 - 6.4-24.2 HB2 LEU 87 - HB3 LEU 73 far 0 83 0 - 6.7-24.6 HB2 LEU 12 - HB3 LEU 73 far 0 83 0 - 7.0-10.9 HD2 LYS 91 - HB3 LEU 73 far 0 85 0 - 7.8-33.3 HB3 LEU 85 - HB3 LEU 73 far 0 63 0 - 8.0-21.8 HB2 LYS 14 - HB3 LEU 73 far 0 63 0 - 8.1-12.5 HB2 LYS 68 - HB3 LEU 73 far 0 90 0 - 8.7-10.3 HG LEU 23 - HB3 LEU 73 far 0 99 0 - 8.8-9.7 HB3 LYS 14 - HB3 LEU 73 far 0 63 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 3180 from cnoeabs.peaks (0.78, 1.67, 42.30 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + HB3 LEU 73 OK 100 100 100 100 2.1-2.4 3.1=100 QD1 LEU 23 - HB3 LEU 73 far 0 96 0 - 6.5-7.0 QD1 LEU 30 - HB3 LEU 73 far 0 99 0 - 8.7-9.6 HG3 LYS 68 - HB3 LEU 73 far 0 65 0 - 9.5-10.6 QD2 LEU 79 - HB3 LEU 73 far 0 98 0 - 9.6-10.6 HG2 LYS 26 - HB3 LEU 73 far 0 63 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3181 from cnoeabs.peaks (0.84, 1.67, 42.30 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 73 + HB3 LEU 73 OK 100 100 100 100 3.2-3.2 3.1=100 QD2 LEU 87 - HB3 LEU 73 far 0 100 0 - 5.6-21.5 QB ALA 75 - HB3 LEU 73 far 0 60 0 - 6.0-6.4 QD2 LEU 85 - HB3 LEU 73 far 0 100 0 - 6.1-20.3 QD2 LEU 30 - HB3 LEU 73 far 0 60 0 - 9.4-11.0 QG1 VAL 47 - HB3 LEU 73 far 0 87 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3182 from cnoeabs.peaks (8.57, 1.62, 26.72 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-4.1 858=100, 857/3185=74...(13) H GLY 29 - HG LEU 23 far 0 93 0 - 6.3-8.4 H LEU 73 - HG LEU 85 far 0 93 0 - 7.3-23.8 H LEU 73 - HG LEU 23 far 0 98 0 - 7.4-7.7 H LEU 73 - HG LEU 87 far 0 98 0 - 8.2-23.3 Violated in 2 structures by 0.04 A. Peak 3183 from cnoeabs.peaks (3.91, 1.62, 26.72 ppm; 3.72 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.8-4.2 3.7=100 HA LEU 23 + HG LEU 23 OK 81 81 100 100 3.0-3.1 1584/2.1=73, 4.3=66...(13) HA LEU 73 - HG LEU 85 far 0 93 0 - 5.0-21.6 HA LEU 76 - HG LEU 23 far 0 59 0 - 5.8-6.1 HA LEU 23 - HG LEU 85 far 0 74 0 - 6.8-22.3 HA LEU 73 - HG LEU 23 far 0 98 0 - 6.9-7.5 HA GLU 22 - HG LEU 23 far 0 72 0 - 7.1-7.2 HA LEU 76 - HG LEU 85 far 0 53 0 - 7.2-17.7 HA LEU 73 - HG LEU 87 far 0 98 0 - 7.3-21.3 HA LEU 76 - HG LEU 73 far 0 63 0 - 7.9-8.9 HA LEU 23 - HG LEU 73 far 0 85 0 - 8.3-10.4 HA GLU 22 - HG LEU 85 far 0 65 0 - 8.8-25.4 HA GLU 22 - HG LEU 87 far 0 71 0 - 9.0-26.4 HA GLU 22 - HG LEU 73 far 0 76 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3184 from cnoeabs.peaks (1.75, 1.62, 26.72 ppm; 3.04 A): 1 out of 17 assignments used, quality = 1.00: * HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 27 - HG LEU 23 poor 15 74 20 - 3.4-4.2 QE MET 11 - HG LEU 73 far 5 92 5 - 3.6-5.9 HB2 LEU 73 - HG LEU 85 far 0 93 0 - 4.5-22.4 QB ALA 74 - HG LEU 73 far 0 78 0 - 4.8-6.0 HB2 LEU 73 - HG LEU 87 far 0 98 0 - 5.5-23.3 QE MET 11 - HG LEU 87 far 0 87 0 - 5.7-24.5 HB2 ARG 27 - HG LEU 85 far 0 67 0 - 6.5-22.9 QB ALA 74 - HG LEU 85 far 0 67 0 - 7.8-17.7 QB ALA 74 - HG LEU 23 far 0 74 0 - 8.1-8.4 QB ALA 74 - HG LEU 87 far 0 73 0 - 8.2-19.9 HB3 ARG 28 - HG LEU 23 far 0 91 0 - 8.2-9.4 QE MET 11 - HG LEU 85 far 0 81 0 - 8.4-22.7 HB2 ARG 27 - HG LEU 87 far 0 73 0 - 8.6-24.4 HB2 LEU 73 - HG LEU 23 far 0 98 0 - 8.9-9.9 HB3 MET 48 - HG LEU 73 far 0 100 0 - 9.1-10.5 HB3 ARG 28 - HG LEU 87 far 0 90 0 - 9.8-30.8 Violated in 0 structures by 0.00 A. Peak 3185 from cnoeabs.peaks (1.67, 1.62, 26.72 ppm; 2.66 A increased from 2.50 A): 1 out of 22 assignments used, quality = 0.95: * HB3 LEU 73 + HG LEU 73 OK 95 100 100 95 2.4-2.6 3179=76, 857/858=32...(11) HB3 ARG 27 - HG LEU 23 far 0 62 0 - 4.2-5.1 HB2 LEU 30 - HG LEU 23 far 0 79 0 - 4.3-5.1 HB3 LYS 14 - HG LEU 85 far 0 60 0 - 4.7-18.9 HB2 LYS 14 - HG LEU 85 far 0 60 0 - 4.8-19.6 HB2 LYS 14 - HG LEU 87 far 0 66 0 - 5.3-20.9 HB3 LEU 73 - HG LEU 85 far 0 93 0 - 6.2-23.6 HB3 LEU 73 - HG LEU 87 far 0 98 0 - 6.4-24.2 HB3 LYS 91 - HG LEU 87 far 0 85 0 - 6.7-16.7 HB3 LYS 14 - HG LEU 87 far 0 66 0 - 6.9-21.5 HB2 LYS 14 - HG LEU 73 far 0 71 0 - 7.0-10.6 HB3 ARG 27 - HG LEU 85 far 0 55 0 - 7.8-24.2 HB3 LYS 91 - HG LEU 85 far 0 79 0 - 8.2-20.4 HB3 LYS 14 - HG LEU 73 far 0 71 0 - 8.2-11.8 HG3 ARG 28 - HG LEU 23 far 0 95 0 - 8.3-10.5 HB3 LEU 73 - HG LEU 23 far 0 98 0 - 8.8-9.7 HG2 ARG 28 - HG LEU 23 far 0 93 0 - 9.0-10.4 HB3 GLU 51 - HG LEU 23 far 0 92 0 - 9.1-9.6 HB3 LYS 31 - HG LEU 23 far 0 56 0 - 9.2-10.0 HB3 ARG 27 - HG LEU 87 far 0 61 0 - 9.2-25.8 HG2 ARG 28 - HG LEU 87 far 0 92 0 - 9.7-31.9 HG3 ARG 28 - HG LEU 87 far 0 94 0 - 9.8-30.8 Violated in 0 structures by 0.00 A. Peak 3186 from cnoeabs.peaks (1.62, 1.62, 26.72 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 HG LEU 23 + HG LEU 23 OK 96 96 - 100 HG LEU 87 + HG LEU 87 OK 94 94 - 100 HG LEU 85 + HG LEU 85 OK 82 82 - 100 Peak 3187 from cnoeabs.peaks (0.78, 1.62, 26.72 ppm; 2.89 A): 3 out of 19 assignments used, quality = 1.00: * QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 23 + HG LEU 23 OK 92 92 100 100 2.1-2.1 2.1=100 QD1 LEU 30 + HG LEU 23 OK 83 97 100 85 1.8-1.8 6079=54, 1612/2.1=24...(9) QD1 LEU 73 - HG LEU 87 far 5 98 5 - 3.3-21.4 QD1 LEU 73 - HG LEU 85 far 0 93 0 - 4.4-19.2 HG2 LYS 26 - HG LEU 85 far 0 53 0 - 4.5-20.8 HG2 LYS 26 - HG LEU 23 far 0 59 0 - 5.1-5.9 QD1 LEU 23 - HG LEU 85 far 0 85 0 - 6.3-17.6 QD1 LEU 23 - HG LEU 73 far 0 96 0 - 6.5-8.0 QD1 LEU 30 - HG LEU 85 far 0 91 0 - 7.8-20.9 QD2 LEU 79 - HG LEU 23 far 0 95 0 - 7.9-8.2 QD1 LEU 73 - HG LEU 23 far 0 98 0 - 8.4-9.5 HG2 LYS 26 - HG LEU 87 far 0 58 0 - 8.6-22.0 QD1 LEU 30 - HG LEU 73 far 0 99 0 - 8.7-10.6 QD2 LEU 79 - HG LEU 85 far 0 89 0 - 8.9-14.4 QD1 LEU 23 - HG LEU 87 far 0 91 0 - 9.4-18.4 QD2 LEU 79 - HG LEU 87 far 0 94 0 - 9.4-18.3 HG3 LYS 68 - HG LEU 73 far 0 65 0 - 9.8-11.5 HG2 LYS 26 - HG LEU 73 far 0 63 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3188 from cnoeabs.peaks (0.84, 1.62, 26.72 ppm; 2.90 A): 4 out of 21 assignments used, quality = 1.00: * QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 97 97 100 100 2.1-2.1 2.1=100 QD2 LEU 85 + HG LEU 85 OK 92 92 100 100 2.1-2.1 2.1=100 QD2 LEU 30 + HG LEU 23 OK 37 56 90 74 2.4-3.7 2.1/6079=45, ~6078=13...(8) QD2 LEU 85 - HG LEU 87 far 10 97 10 - 2.0-8.1 QD2 LEU 73 - HG LEU 85 far 5 93 5 - 2.8-17.0 QD2 LEU 87 - HG LEU 85 far 5 92 5 - 3.1-9.9 HD2 LYS 26 - HG LEU 85 far 4 88 5 - 3.1-22.7 QB ALA 75 - HG LEU 23 far 0 56 0 - 3.7-4.3 QD2 LEU 73 - HG LEU 87 far 0 98 0 - 3.8-19.0 QD2 LEU 85 - HG LEU 73 far 0 100 0 - 5.3-19.5 HD2 LYS 26 - HG LEU 87 far 0 93 0 - 6.3-24.2 QB ALA 75 - HG LEU 73 far 0 60 0 - 6.6-7.5 QD2 LEU 87 - HG LEU 73 far 0 100 0 - 6.7-21.4 HD2 LYS 26 - HG LEU 23 far 0 94 0 - 7.5-7.8 QD2 LEU 73 - HG LEU 23 far 0 98 0 - 7.7-8.7 QD2 LEU 85 - HG LEU 23 far 0 98 0 - 8.0-20.6 QD2 LEU 30 - HG LEU 85 far 0 51 0 - 8.3-20.7 QB ALA 75 - HG LEU 85 far 0 51 0 - 8.4-17.1 QD2 LEU 30 - HG LEU 73 far 0 60 0 - 9.6-11.2 QD2 LEU 30 - HG LEU 87 far 0 56 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3189 from cnoeabs.peaks (8.57, 0.78, 24.28 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.3-3.7 859=100, 858/2.1=86...(19) H LEU 73 - HG2 LYS 26 far 0 41 0 - 9.5-10.5 H GLY 29 - HG2 LYS 26 far 0 37 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3190 from cnoeabs.peaks (3.91, 0.78, 24.28 ppm; 3.22 A): 1 out of 8 assignments used, quality = 0.26: HA LEU 23 + HG2 LYS 26 OK 26 30 100 85 2.4-3.1 3166=37, 6159/2.9=26...(11) ! HA LEU 73 - QD1 LEU 73 far 10 100 10 - 3.5-3.9 HA GLU 22 - HG2 LYS 26 far 0 26 0 - 3.9-5.5 HA LEU 76 - HG2 LYS 26 far 0 20 0 - 4.7-6.8 HA LEU 76 - QD1 LEU 73 far 0 63 0 - 7.0-8.1 HA LEU 73 - HG2 LYS 26 far 0 41 0 - 7.4-9.1 HA LEU 23 - QD1 LEU 73 far 0 85 0 - 8.5-9.1 HA GLU 22 - QD1 LEU 73 far 0 76 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3191 from cnoeabs.peaks (1.75, 0.78, 24.28 ppm; 3.23 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.3-3.2 3.1=100 QE MET 11 + QD1 LEU 73 OK 61 92 85 78 2.7-4.0 4243=47, 4247/4690=22...(8) QB ALA 74 - QD1 LEU 73 far 8 78 10 - 2.2-5.2 HB2 ARG 27 - HG2 LYS 26 far 0 27 0 - 5.5-5.8 HB3 MET 48 - QD1 LEU 73 far 0 100 0 - 7.3-8.7 HB3 LYS 65 - QD1 LEU 73 far 0 87 0 - 8.7-10.2 HB3 ARG 28 - HG2 LYS 26 far 0 36 0 - 8.9-11.7 HB2 LEU 73 - HG2 LYS 26 far 0 41 0 - 9.0-11.4 HB3 GLN 55 - QD1 LEU 73 far 0 100 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3192 from cnoeabs.peaks (1.67, 0.78, 24.28 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.1-2.4 3.1=100 HB3 ARG 27 - HG2 LYS 26 far 0 21 0 - 7.0-7.5 HB2 LYS 14 - QD1 LEU 73 far 0 71 0 - 7.1-9.1 HB3 LYS 91 - QD1 LEU 73 far 0 90 0 - 7.3-29.0 HB2 LYS 14 - HG2 LYS 26 far 0 24 0 - 7.8-12.6 HB3 LYS 14 - QD1 LEU 73 far 0 71 0 - 7.9-9.9 HB3 LYS 14 - HG2 LYS 26 far 0 24 0 - 8.8-13.6 HB2 LEU 30 - HG2 LYS 26 far 0 29 0 - 9.1-10.3 HB3 LEU 73 - HG2 LYS 26 far 0 41 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3193 from cnoeabs.peaks (1.62, 0.78, 24.28 ppm; 2.90 A): 1 out of 19 assignments used, quality = 1.00: * HG LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 73 far 5 98 5 - 3.3-21.4 HB2 LEU 87 - QD1 LEU 73 far 0 83 0 - 3.8-21.9 HG LEU 85 - QD1 LEU 73 far 0 93 0 - 4.4-19.2 HG LEU 85 - HG2 LYS 26 far 0 35 0 - 4.5-20.8 HB2 LEU 12 - QD1 LEU 73 far 0 83 0 - 4.8-8.4 HG LEU 23 - HG2 LYS 26 far 0 39 0 - 5.1-5.9 HB3 LEU 85 - HG2 LYS 26 far 0 20 0 - 6.0-21.1 HB3 LEU 85 - QD1 LEU 73 far 0 63 0 - 6.0-18.2 HD3 LYS 91 - QD1 LEU 73 far 0 87 0 - 6.5-28.6 HB2 LYS 14 - QD1 LEU 73 far 0 63 0 - 7.1-9.1 HD2 LYS 91 - QD1 LEU 73 far 0 85 0 - 7.7-28.4 HB2 LYS 68 - QD1 LEU 73 far 0 90 0 - 7.8-8.7 HB2 LYS 14 - HG2 LYS 26 far 0 20 0 - 7.8-12.6 HB3 LYS 14 - QD1 LEU 73 far 0 63 0 - 7.9-9.9 HG LEU 23 - QD1 LEU 73 far 0 99 0 - 8.4-9.5 HG LEU 87 - HG2 LYS 26 far 0 39 0 - 8.6-22.0 HB3 LYS 14 - HG2 LYS 26 far 0 20 0 - 8.8-13.6 HG LEU 73 - HG2 LYS 26 far 0 41 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3194 from cnoeabs.peaks (0.78, 0.78, 24.28 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 HG2 LYS 26 + HG2 LYS 26 OK 20 20 - 100 Peak 3195 from cnoeabs.peaks (0.84, 0.78, 24.28 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-2.1 2.1=100 HD2 LYS 26 + HG2 LYS 26 OK 28 38 100 73 2.7-2.9 3.0=53, 1674/4.1=15...(7) QD2 LEU 85 - QD1 LEU 73 far 0 100 0 - 3.7-16.3 QD2 LEU 85 - HG2 LYS 26 far 0 41 0 - 4.1-18.4 QD2 LEU 87 - QD1 LEU 73 far 0 100 0 - 4.1-19.0 QB ALA 75 - QD1 LEU 73 far 0 60 0 - 5.1-6.9 QD2 LEU 87 - HG2 LYS 26 far 0 41 0 - 6.4-19.8 QD2 LEU 73 - HG2 LYS 26 far 0 41 0 - 7.2-8.5 QG1 VAL 47 - QD1 LEU 73 far 0 87 0 - 7.5-9.1 QD2 LEU 30 - QD1 LEU 73 far 0 60 0 - 8.2-10.7 QG2 VAL 47 - QD1 LEU 73 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3196 from cnoeabs.peaks (8.57, 0.84, 24.71 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + QD2 LEU 73 OK 100 100 100 100 3.5-4.1 860=100, 858/2.1=92...(15) Violated in 0 structures by 0.00 A. Peak 3197 from cnoeabs.peaks (3.91, 0.84, 24.71 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.9 3167=100, 3.0/3198=55...(19) HA LEU 76 - QD2 LEU 73 far 0 63 0 - 5.8-6.1 HA LEU 23 - QD2 LEU 73 far 0 85 0 - 6.7-8.1 HA GLU 22 - QD2 LEU 73 far 0 76 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3198 from cnoeabs.peaks (1.75, 0.84, 24.71 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.2-2.4 3.1=96, 3.0/3167=50...(13) QB ALA 74 - QD2 LEU 73 far 8 78 10 - 3.3-5.7 QE MET 11 - QD2 LEU 73 far 0 92 0 - 4.1-5.7 HB3 MET 48 - QD2 LEU 73 far 0 100 0 - 9.6-10.0 HB2 ARG 27 - QD2 LEU 73 far 0 78 0 - 9.7-10.5 HB3 LYS 65 - QD2 LEU 73 far 0 87 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3199 from cnoeabs.peaks (1.67, 0.84, 24.71 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 3.2-3.2 3.1=100 HB2 LYS 14 - QD2 LEU 73 far 0 71 0 - 4.6-7.3 HB3 LYS 14 - QD2 LEU 73 far 0 71 0 - 5.8-8.2 HB3 LYS 91 - QD2 LEU 73 far 0 90 0 - 8.9-26.4 Violated in 0 structures by 0.00 A. Peak 3200 from cnoeabs.peaks (1.62, 0.84, 24.71 ppm; 2.98 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 85 - QD2 LEU 73 far 5 93 5 - 2.8-17.0 HG LEU 87 - QD2 LEU 73 far 0 98 0 - 3.8-19.0 HB2 LEU 12 - QD2 LEU 73 far 0 83 0 - 4.3-7.2 HB2 LYS 14 - QD2 LEU 73 far 0 63 0 - 4.6-7.3 HB2 LEU 87 - QD2 LEU 73 far 0 83 0 - 4.9-19.7 HB3 LEU 85 - QD2 LEU 73 far 0 63 0 - 4.9-15.8 HB3 LYS 14 - QD2 LEU 73 far 0 63 0 - 5.8-8.2 HG LEU 23 - QD2 LEU 73 far 0 99 0 - 7.7-8.7 HD3 LYS 91 - QD2 LEU 73 far 0 87 0 - 8.2-27.1 HB2 LYS 68 - QD2 LEU 73 far 0 90 0 - 9.0-10.3 HD2 LYS 91 - QD2 LEU 73 far 0 85 0 - 9.3-26.1 Violated in 0 structures by 0.00 A. Peak 3201 from cnoeabs.peaks (0.78, 0.84, 24.71 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 23 - QD2 LEU 73 far 0 96 0 - 5.3-5.9 HG2 LYS 26 - QD2 LEU 73 far 0 63 0 - 7.2-8.5 QD2 LEU 79 - QD2 LEU 73 far 0 98 0 - 7.6-9.1 QD1 LEU 30 - QD2 LEU 73 far 0 99 0 - 7.7-8.6 HG3 LYS 68 - QD2 LEU 73 far 0 65 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3202 from cnoeabs.peaks (0.84, 0.84, 24.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 73 + QD2 LEU 73 OK 100 100 - 100 Peak 3203 from cnoeabs.peaks (7.80, 4.15, 54.74 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HA ALA 74 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3204 from cnoeabs.peaks (4.15, 4.15, 54.74 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 74 + HA ALA 74 OK 100 100 - 100 Peak 3205 from cnoeabs.peaks (1.77, 4.15, 54.74 ppm; 2.81 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 74 + HA ALA 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 73 - HA ALA 74 far 0 78 0 - 4.1-5.3 HB2 LYS 91 - HA ALA 74 far 0 89 0 - 5.3-33.2 HD3 LYS 78 - HA ALA 74 far 0 99 0 - 7.2-8.5 QE MET 11 - HA ALA 74 far 0 99 0 - 7.5-10.2 HB3 GLN 55 - HA ALA 74 far 0 68 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 3206 from cnoeabs.peaks (7.80, 1.77, 17.66 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + QB ALA 74 OK 100 100 100 100 2.1-2.2 863=100, 350/352=43...(15) Violated in 0 structures by 0.00 A. Peak 3207 from cnoeabs.peaks (4.15, 1.77, 17.66 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 74 + QB ALA 74 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 83 - QB ALA 74 far 0 71 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3208 from cnoeabs.peaks (1.77, 1.77, 17.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 74 + QB ALA 74 OK 100 100 - 100 Peak 3209 from cnoeabs.peaks (7.36, 2.05, 53.88 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + HA ALA 75 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3210 from cnoeabs.peaks (2.05, 2.05, 53.88 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 75 + HA ALA 75 OK 100 100 - 100 Peak 3211 from cnoeabs.peaks (0.87, 2.05, 53.88 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 75 + HA ALA 75 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HA ALA 75 far 0 60 0 - 6.0-7.6 QD2 LEU 30 - HA ALA 75 far 0 100 0 - 6.0-6.8 QD1 LEU 76 - HA ALA 75 far 0 96 0 - 6.1-6.4 HB3 LEU 30 - HA ALA 75 far 0 60 0 - 8.5-10.1 QD1 LEU 85 - HA ALA 75 far 0 81 0 - 8.8-14.9 QD2 LEU 87 - HA ALA 75 far 0 71 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 3212 from cnoeabs.peaks (7.36, 0.87, 19.18 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 75 + QB ALA 75 OK 100 100 100 100 2.1-2.2 2.9=100 H GLU 25 - QB ALA 75 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3213 from cnoeabs.peaks (2.05, 0.87, 19.18 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 75 + QB ALA 75 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLN 55 - QB ALA 75 far 0 92 0 - 4.2-4.4 HG3 GLN 55 - QB ALA 75 far 0 93 0 - 6.3-6.7 HG2 GLU 22 - QB ALA 75 far 0 92 0 - 6.9-7.8 HB3 GLU 77 - QB ALA 75 far 0 92 0 - 7.1-7.6 HG3 GLU 33 - QB ALA 75 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3214 from cnoeabs.peaks (0.87, 0.87, 19.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 75 + QB ALA 75 OK 100 100 - 100 Peak 3215 from cnoeabs.peaks (8.54, 3.94, 58.16 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + HA LEU 76 OK 100 100 100 100 2.9-2.9 3.0=100 H ASP 82 - HA LEU 76 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 3216 from cnoeabs.peaks (3.94, 3.94, 58.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 76 + HA LEU 76 OK 100 100 - 100 Peak 3217 from cnoeabs.peaks (1.95, 3.94, 58.16 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 76 + HA LEU 76 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 GLU 77 - HA LEU 76 far 0 95 0 - 6.0-6.6 HD2 LYS 78 - HA LEU 76 far 0 71 0 - 7.2-7.5 HB3 PRO 81 - HA LEU 76 far 0 73 0 - 7.5-8.7 HG3 PRO 81 - HA LEU 76 far 0 68 0 - 8.2-8.3 HB3 GLU 22 - HA LEU 76 far 0 100 0 - 8.6-8.8 HG2 PRO 19 - HA LEU 76 far 0 93 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (1.46, 3.94, 58.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + HA LEU 76 OK 100 100 100 100 2.5-2.6 2.9=100 HG LEU 79 - HA LEU 76 far 0 95 0 - 4.5-4.6 HG3 LYS 78 - HA LEU 76 far 0 99 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 3219 from cnoeabs.peaks (1.81, 3.94, 58.16 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 76 + HA LEU 76 OK 100 100 100 100 2.6-2.9 3.6=100 HD3 LYS 78 - HA LEU 76 far 0 73 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (0.88, 3.94, 58.16 ppm; 3.87 A increased from 3.44 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 76 + HA LEU 76 OK 100 100 100 100 3.8-3.9 4.0=91, 2.1/3221=89...(16) QB ALA 75 + HA LEU 76 OK 95 96 100 99 3.8-3.8 4075/3.0=63, 2.1/5755=48...(13) QD1 LEU 85 - HA LEU 76 far 0 98 0 - 5.8-14.1 QD2 LEU 30 - HA LEU 76 far 0 96 0 - 6.3-7.2 HD3 LYS 26 - HA LEU 76 far 0 89 0 - 7.4-7.8 QD1 LEU 87 - HA LEU 76 far 0 96 0 - 9.2-15.2 HB3 LEU 30 - HA LEU 76 far 0 89 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3221 from cnoeabs.peaks (0.71, 3.94, 58.16 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 76 + HA LEU 76 OK 99 100 100 99 2.2-2.5 3251=52, 4709/4240=42...(21) QD1 LEU 79 - HA LEU 76 far 0 81 0 - 4.8-5.1 QG1 VAL 50 - HA LEU 76 far 0 85 0 - 6.7-6.9 QG2 VAL 20 - HA LEU 76 far 0 93 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3222 from cnoeabs.peaks (8.54, 1.95, 41.92 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + HB2 LEU 76 OK 100 100 100 100 2.2-2.3 869=100, 870/1.8=77...(17) H ASP 82 - HB2 LEU 76 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3223 from cnoeabs.peaks (3.94, 1.95, 41.92 ppm; 3.74 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 76 + HB2 LEU 76 OK 100 100 100 100 3.0-3.0 2.9=100 HA LEU 73 + HB2 LEU 76 OK 60 63 100 95 2.3-2.7 4222=63, 4224/1.8=36...(9) HA LEU 23 - HB2 LEU 76 far 0 98 0 - 5.5-5.7 HA ALA 72 - HB2 LEU 76 far 0 81 0 - 5.6-6.1 HA ALA 71 - HB2 LEU 76 far 0 68 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 3224 from cnoeabs.peaks (1.95, 1.95, 41.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 76 + HB2 LEU 76 OK 100 100 - 100 Peak 3225 from cnoeabs.peaks (1.46, 1.95, 41.92 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + HB2 LEU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 - HB2 LEU 76 far 0 95 0 - 6.8-6.9 HG3 LYS 78 - HB2 LEU 76 far 0 99 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 3226 from cnoeabs.peaks (1.81, 1.95, 41.92 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 76 + HB2 LEU 76 OK 100 100 100 100 2.5-2.6 3.0=100 HD3 LYS 78 - HB2 LEU 76 far 0 73 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3227 from cnoeabs.peaks (0.88, 1.95, 41.92 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 76 + HB2 LEU 76 OK 100 100 100 100 2.1-2.2 3.1=100 QB ALA 75 - HB2 LEU 76 far 0 96 0 - 4.4-4.6 QD1 LEU 85 - HB2 LEU 76 far 0 98 0 - 4.5-14.4 QD1 LEU 87 - HB2 LEU 76 far 0 96 0 - 7.0-17.4 QD2 LEU 30 - HB2 LEU 76 far 0 96 0 - 7.5-8.6 HD3 LYS 26 - HB2 LEU 76 far 0 89 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 3228 from cnoeabs.peaks (0.71, 1.95, 41.92 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + HB2 LEU 76 OK 100 100 100 100 3.1-3.2 3.1=100 QG1 VAL 50 - HB2 LEU 76 far 0 85 0 - 6.5-6.9 QD1 LEU 79 - HB2 LEU 76 far 0 81 0 - 7.1-7.3 QG2 VAL 20 - HB2 LEU 76 far 0 93 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3229 from cnoeabs.peaks (8.54, 1.46, 41.92 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 76 + HB3 LEU 76 OK 99 100 100 99 3.5-3.6 4.0=99 H ASP 82 - HB3 LEU 76 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 3230 from cnoeabs.peaks (3.94, 1.46, 41.92 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 76 + HB3 LEU 76 OK 100 100 100 100 2.5-2.6 2.9=100 HA LEU 73 + HB3 LEU 76 OK 60 63 100 95 3.9-4.3 4222/1.8=55, 4224=42...(9) HA LEU 23 - HB3 LEU 76 far 0 98 0 - 5.2-5.5 HA ALA 72 - HB3 LEU 76 far 0 81 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 3231 from cnoeabs.peaks (1.95, 1.46, 41.92 ppm; 3.05 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 76 + HB3 LEU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 77 - HB3 LEU 76 far 0 95 0 - 5.7-6.2 HB3 GLU 22 - HB3 LEU 76 far 0 100 0 - 7.0-7.3 HG2 PRO 19 - HB3 LEU 76 far 0 93 0 - 7.7-8.3 HB3 PRO 81 - HB3 LEU 76 far 0 73 0 - 7.8-8.8 HG3 PRO 84 - HB3 LEU 76 far 0 100 0 - 8.2-16.0 HG3 PRO 81 - HB3 LEU 76 far 0 68 0 - 8.9-9.1 HD2 LYS 78 - HB3 LEU 76 far 0 71 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3232 from cnoeabs.peaks (1.46, 1.46, 41.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 76 + HB3 LEU 76 OK 100 100 - 100 Peak 3233 from cnoeabs.peaks (1.81, 1.46, 41.92 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 76 + HB3 LEU 76 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 LYS 78 - HB3 LEU 76 far 0 73 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3234 from cnoeabs.peaks (0.88, 1.46, 41.92 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 76 + HB3 LEU 76 OK 100 100 100 100 2.5-2.6 3.1=100 QD1 LEU 85 - HB3 LEU 76 far 5 98 5 - 3.9-13.7 QB ALA 75 - HB3 LEU 76 far 0 96 0 - 5.3-5.4 HD3 LYS 26 - HB3 LEU 76 far 0 89 0 - 6.8-7.6 QD1 LEU 87 - HB3 LEU 76 far 0 96 0 - 7.3-16.2 QD2 LEU 30 - HB3 LEU 76 far 0 96 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 3235 from cnoeabs.peaks (0.71, 1.46, 41.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + HB3 LEU 76 OK 100 100 100 100 2.1-2.2 3.1=100 QD1 LEU 79 - HB3 LEU 76 far 0 81 0 - 7.0-7.3 QG1 VAL 50 - HB3 LEU 76 far 0 85 0 - 7.7-7.9 QG2 VAL 20 - HB3 LEU 76 far 0 93 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3236 from cnoeabs.peaks (8.54, 1.81, 26.77 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + HG LEU 76 OK 100 100 100 100 2.7-3.0 871=100, 869/3.0=67...(16) H ASP 82 - HG LEU 76 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3237 from cnoeabs.peaks (3.94, 1.81, 26.77 ppm; 4.01 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 76 + HG LEU 76 OK 100 100 100 100 2.6-2.9 3.6=100 HA LEU 23 + HG LEU 76 OK 98 98 100 100 3.2-3.5 3244/2.1=59, 3.0/4476=53...(13) HA LEU 73 + HG LEU 76 OK 59 63 100 94 3.7-4.2 4222/3.0=46, 4221/871=39...(8) HA ALA 72 - HG LEU 76 poor 16 81 20 - 4.6-5.0 HA ALA 71 - HG LEU 76 far 0 68 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3238 from cnoeabs.peaks (1.95, 1.81, 26.77 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 76 + HG LEU 76 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 PRO 19 - HG LEU 76 far 0 93 0 - 6.7-7.1 HB3 GLU 22 - HG LEU 76 far 0 100 0 - 6.7-7.0 HB2 GLU 77 - HG LEU 76 far 0 95 0 - 7.2-8.1 HB VAL 20 - HG LEU 76 far 0 99 0 - 8.7-9.1 HD2 LYS 78 - HG LEU 76 far 0 71 0 - 9.0-9.7 HB3 PRO 81 - HG LEU 76 far 0 73 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3239 from cnoeabs.peaks (1.46, 1.81, 26.77 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + HG LEU 76 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 79 - HG LEU 76 far 0 95 0 - 6.1-6.5 HG3 LYS 78 - HG LEU 76 far 0 99 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 3240 from cnoeabs.peaks (1.81, 1.81, 26.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 76 + HG LEU 76 OK 100 100 - 100 Peak 3241 from cnoeabs.peaks (0.88, 1.81, 26.77 ppm; 3.44 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 76 + HG LEU 76 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 75 + HG LEU 76 OK 84 96 100 88 3.3-3.5 4075/871=47, 2.9/5779=22...(11) QD2 LEU 30 - HG LEU 76 far 0 96 0 - 5.5-6.6 QD1 LEU 85 - HG LEU 76 far 0 98 0 - 6.3-15.8 HD3 LYS 26 - HG LEU 76 far 0 89 0 - 6.8-7.3 HB3 LEU 30 - HG LEU 76 far 0 89 0 - 8.0-8.9 QD1 LEU 87 - HG LEU 76 far 0 96 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 3242 from cnoeabs.peaks (0.71, 1.81, 26.77 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + HG LEU 76 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 50 - HG LEU 76 far 0 85 0 - 5.4-5.8 QD1 LEU 79 - HG LEU 76 far 0 81 0 - 6.0-6.4 QG2 VAL 20 - HG LEU 76 far 0 93 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3243 from cnoeabs.peaks (8.54, 0.88, 26.00 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + QD1 LEU 76 OK 100 100 100 100 3.4-3.7 871/2.1=85, 869/3245=70...(13) H ASP 82 - QD1 LEU 76 far 0 100 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 3244 from cnoeabs.peaks (3.94, 0.88, 26.00 ppm; 3.18 A): 2 out of 5 assignments used, quality = 0.95: HA LEU 23 + QD1 LEU 76 OK 90 98 100 92 2.8-3.2 3251/2.1=35, ~5773=22...(12) HA LEU 73 + QD1 LEU 76 OK 44 63 100 70 1.9-2.7 4222/3245=31...(7) ! HA LEU 76 - QD1 LEU 76 far 0 100 0 - 3.8-3.9 HA ALA 72 - QD1 LEU 76 far 0 81 0 - 4.3-4.8 HA ALA 71 - QD1 LEU 76 far 0 68 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 3245 from cnoeabs.peaks (1.95, 0.88, 26.00 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.98: * HB2 LEU 76 + QD1 LEU 76 OK 98 100 100 98 2.1-2.2 3.1=91, 869/3243=30...(8) HB3 GLU 22 - QD1 LEU 76 far 0 100 0 - 4.0-4.2 HG2 PRO 19 - QD1 LEU 76 far 0 93 0 - 4.3-4.6 HB VAL 20 - QD1 LEU 76 far 0 99 0 - 6.2-6.5 HB2 GLU 77 - QD1 LEU 76 far 0 95 0 - 6.4-7.0 HG3 PRO 84 - QD1 LEU 76 far 0 100 0 - 7.3-15.6 HB3 PRO 81 - QD1 LEU 76 far 0 73 0 - 9.1-9.9 HD2 LYS 78 - QD1 LEU 76 far 0 71 0 - 9.2-9.7 QE MET 48 - QD1 LEU 76 far 0 92 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3246 from cnoeabs.peaks (1.46, 0.88, 26.00 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 76 + QD1 LEU 76 OK 100 100 100 100 2.5-2.6 3.1=100 HG LEU 79 - QD1 LEU 76 far 0 95 0 - 7.1-7.3 HG LEU 12 - QD1 LEU 76 far 0 100 0 - 7.8-9.5 HG3 LYS 78 - QD1 LEU 76 far 0 99 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 3247 from cnoeabs.peaks (1.81, 0.88, 26.00 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 76 + QD1 LEU 76 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 78 - QD1 LEU 76 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3248 from cnoeabs.peaks (0.88, 0.88, 26.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 76 + QD1 LEU 76 OK 100 100 - 100 Peak 3249 from cnoeabs.peaks (0.71, 0.88, 26.00 ppm; 2.90 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + QD1 LEU 76 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 20 - QD1 LEU 76 far 0 93 0 - 5.3-5.6 QG1 VAL 50 - QD1 LEU 76 far 0 85 0 - 5.4-5.7 QD1 LEU 79 - QD1 LEU 76 far 0 81 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 3250 from cnoeabs.peaks (8.54, 0.71, 23.37 ppm; 4.16 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + QD2 LEU 76 OK 100 100 100 100 3.8-4.2 873=96, 871/2.1=90...(9) H ASP 82 - QD2 LEU 76 far 0 100 0 - 7.0-8.8 Violated in 1 structures by 0.00 A. Peak 3251 from cnoeabs.peaks (3.94, 0.71, 23.37 ppm; 2.84 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 76 + QD2 LEU 76 OK 99 100 100 99 2.2-2.5 3221=84, 4240/4709=37...(21) HA LEU 23 + QD2 LEU 76 OK 91 98 100 93 1.9-2.4 3244/2.1=35, 3.0/5773=34...(15) HA LEU 73 - QD2 LEU 76 far 0 63 0 - 4.7-4.9 HA ALA 72 - QD2 LEU 76 far 0 81 0 - 5.7-6.1 HA ALA 71 - QD2 LEU 76 far 0 68 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3252 from cnoeabs.peaks (1.95, 0.71, 23.37 ppm; 3.43 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 76 + QD2 LEU 76 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 GLU 22 - QD2 LEU 76 far 0 100 0 - 4.4-4.8 HB2 GLU 77 - QD2 LEU 76 far 0 95 0 - 6.8-7.3 HG2 PRO 19 - QD2 LEU 76 far 0 93 0 - 6.8-7.1 HG3 PRO 84 - QD2 LEU 76 far 0 100 0 - 7.6-14.8 HB3 PRO 81 - QD2 LEU 76 far 0 73 0 - 7.9-8.9 HB VAL 20 - QD2 LEU 76 far 0 99 0 - 8.1-8.5 HD2 LYS 78 - QD2 LEU 76 far 0 71 0 - 8.2-8.7 HG3 PRO 81 - QD2 LEU 76 far 0 68 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3253 from cnoeabs.peaks (1.46, 0.71, 23.37 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + QD2 LEU 76 OK 100 100 100 100 2.1-2.2 3.1=100 HG LEU 79 - QD2 LEU 76 far 0 95 0 - 5.5-6.1 HG3 LYS 78 - QD2 LEU 76 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 3254 from cnoeabs.peaks (1.81, 0.71, 23.37 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 76 + QD2 LEU 76 OK 100 100 100 100 2.1-2.1 2.1=100 HD3 LYS 78 - QD2 LEU 76 far 0 73 0 - 8.7-9.4 HB2 ARG 28 - QD2 LEU 76 far 0 81 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3255 from cnoeabs.peaks (0.88, 0.71, 23.37 ppm; 2.67 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 76 + QD2 LEU 76 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 75 - QD2 LEU 76 far 0 96 0 - 3.9-4.5 HD3 LYS 26 - QD2 LEU 76 far 0 89 0 - 3.9-4.3 QD1 LEU 85 - QD2 LEU 76 far 0 98 0 - 4.1-13.0 QD2 LEU 30 - QD2 LEU 76 far 0 96 0 - 5.1-6.0 QD1 LEU 87 - QD2 LEU 76 far 0 96 0 - 6.6-13.6 HB3 LEU 30 - QD2 LEU 76 far 0 89 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 3256 from cnoeabs.peaks (0.71, 0.71, 23.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 76 + QD2 LEU 76 OK 100 100 - 100 Peak 3257 from cnoeabs.peaks (8.26, 3.87, 58.49 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + HA GLU 77 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 86 - HA GLU 77 far 0 95 0 - 7.1-14.3 H GLY 16 - HA GLU 77 far 0 65 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 3258 from cnoeabs.peaks (3.87, 3.87, 58.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 77 + HA GLU 77 OK 100 100 - 100 Peak 3259 from cnoeabs.peaks (1.96, 3.87, 58.49 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 77 + HA GLU 77 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 81 - HA GLU 77 far 0 97 0 - 4.2-5.2 HB2 LEU 76 - HA GLU 77 far 0 95 0 - 4.4-4.6 HB3 PRO 19 - HA GLU 77 far 0 71 0 - 8.0-8.4 HG3 PRO 84 - HA GLU 77 far 0 97 0 - 8.5-13.7 HB2 PRO 19 - HA GLU 77 far 0 81 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3260 from cnoeabs.peaks (2.07, 3.87, 58.49 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 77 + HA GLU 77 OK 100 100 100 100 2.3-2.4 3.0=100 HA ALA 75 - HA GLU 77 far 0 92 0 - 6.6-6.9 HG2 GLU 22 - HA GLU 77 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (2.22, 3.87, 58.49 ppm; 3.89 A increased from 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 77 + HA GLU 77 OK 100 100 100 100 3.1-3.9 3.7=100 Violated in 2 structures by 0.00 A. Peak 3262 from cnoeabs.peaks (2.46, 3.87, 58.49 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 77 + HA GLU 77 OK 100 100 100 100 2.7-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (8.26, 1.96, 29.43 ppm; 3.58 A increased from 3.37 A): 1 out of 7 assignments used, quality = 1.00: * H GLU 77 + HB2 GLU 77 OK 100 100 100 100 2.7-3.6 4.0=71, 3269/1.8=70...(7) H GLY 16 - HB3 GLU 22 far 0 49 0 - 6.0-9.1 H ALA 86 - HB2 GLU 77 far 0 95 0 - 6.4-17.2 H ASP 88 - HB3 GLU 22 far 0 77 0 - 8.0-29.2 H ALA 86 - HB3 GLU 22 far 0 77 0 - 8.5-23.7 H ASP 88 - HB2 GLU 77 far 0 95 0 - 8.5-22.1 H GLU 77 - HB3 GLU 22 far 0 86 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 3264 from cnoeabs.peaks (3.87, 1.96, 29.43 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 77 + HB2 GLU 77 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 22 + HB3 GLU 22 OK 66 66 100 100 2.2-2.7 3.0=100 HA ALA 69 - HB3 GLU 22 far 0 85 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 3265 from cnoeabs.peaks (1.96, 1.96, 29.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 77 + HB2 GLU 77 OK 100 100 - 100 HB3 GLU 22 + HB3 GLU 22 OK 72 72 - 100 Peak 3266 from cnoeabs.peaks (2.07, 1.96, 29.43 ppm; 2.51 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 77 + HB2 GLU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 22 + HB3 GLU 22 OK 75 86 100 88 2.5-3.0 3.0=58, 1552/3.0=28...(11) QE MET 21 - HB3 GLU 22 far 0 79 0 - 4.9-5.9 HB2 MET 21 - HB3 GLU 22 far 0 81 0 - 5.4-6.3 HA ALA 75 - HB2 GLU 77 far 0 92 0 - 6.1-7.1 HB3 GLU 25 - HB3 GLU 22 far 0 47 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 3267 from cnoeabs.peaks (2.22, 1.96, 29.43 ppm; 3.14 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 77 + HB2 GLU 77 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLU 25 - HB3 GLU 22 far 0 85 0 - 5.8-7.6 HG2 GLU 77 - HB3 GLU 22 far 0 86 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3268 from cnoeabs.peaks (2.46, 1.96, 29.43 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 77 + HB2 GLU 77 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 25 - HB3 GLU 22 far 0 77 0 - 4.2-6.0 HG3 MET 21 - HB3 GLU 22 far 0 86 0 - 6.7-7.8 HG3 GLU 77 - HB3 GLU 22 far 0 86 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3269 from cnoeabs.peaks (8.26, 2.07, 29.43 ppm; 3.67 A increased from 3.46 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 77 + HB3 GLU 77 OK 100 100 100 100 2.9-3.6 877=97, 3263/1.8=76...(6) H ALA 86 - HB3 GLU 77 far 0 95 0 - 5.5-16.5 H ASP 88 - HB3 GLU 25 far 0 54 0 - 7.8-31.8 H ASP 88 - HB3 GLU 77 far 0 95 0 - 8.0-21.4 H ALA 86 - HB3 GLU 25 far 0 54 0 - 8.6-26.5 H GLY 16 - HB3 GLU 77 far 0 65 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 3270 from cnoeabs.peaks (3.87, 2.07, 29.43 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 77 + HB3 GLU 77 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 22 - HB3 GLU 25 far 0 46 0 - 4.4-4.8 Violated in 0 structures by 0.00 A. Peak 3271 from cnoeabs.peaks (1.96, 2.07, 29.43 ppm; 2.52 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 77 + HB3 GLU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 76 - HB3 GLU 77 far 0 95 0 - 4.6-5.8 HB3 PRO 81 - HB3 GLU 77 far 0 97 0 - 4.7-6.8 HB3 GLU 22 - HB3 GLU 25 far 0 51 0 - 6.1-7.2 HB3 PRO 19 - HB3 GLU 77 far 0 71 0 - 7.3-8.8 HB2 PRO 19 - HB3 GLU 77 far 0 81 0 - 8.0-9.5 HG3 PRO 84 - HB3 GLU 77 far 0 97 0 - 8.8-15.4 HG2 PRO 19 - HB3 GLU 77 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3272 from cnoeabs.peaks (2.07, 2.07, 29.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 77 + HB3 GLU 77 OK 100 100 - 100 HB3 GLU 25 + HB3 GLU 25 OK 32 32 - 100 Peak 3273 from cnoeabs.peaks (2.22, 2.07, 29.43 ppm; 3.14 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 77 + HB3 GLU 77 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 25 + HB3 GLU 25 OK 62 62 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3274 from cnoeabs.peaks (2.46, 2.07, 29.43 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 77 + HB3 GLU 77 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLU 25 + HB3 GLU 25 OK 54 54 100 100 2.9-3.0 3.0=100 HG3 MET 21 - HB3 GLU 25 far 0 62 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3275 from cnoeabs.peaks (8.26, 2.22, 36.55 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: * H GLU 77 + HG2 GLU 77 OK 100 100 100 100 1.9-2.4 878=96, 879/1.8=78...(11) H ALA 86 - HG2 GLU 77 far 0 95 0 - 5.6-17.3 H ASP 88 - HG2 GLU 25 far 0 53 0 - 6.7-33.8 H ALA 86 - HG2 GLU 25 far 0 53 0 - 6.9-28.6 H ASP 88 - HG2 GLU 77 far 0 95 0 - 8.4-22.0 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (3.87, 2.22, 36.55 ppm; 3.91 A increased from 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 77 + HG2 GLU 77 OK 100 100 100 100 3.1-3.9 3.7=100 HA GLU 22 - HG2 GLU 25 poor 13 45 30 - 3.6-5.1 HA ALA 69 - HG2 GLU 77 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3277 from cnoeabs.peaks (1.96, 2.22, 36.55 ppm; 3.01 A): 1 out of 11 assignments used, quality = 1.00: * HB2 GLU 77 + HG2 GLU 77 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LEU 76 - HG2 GLU 77 poor 17 95 30 62 3.1-4.4 4077/3275=25, ~5803=14...(8) HB3 PRO 19 - HG2 GLU 77 far 0 71 0 - 5.6-7.4 HB3 GLU 22 - HG2 GLU 25 far 0 49 0 - 5.8-7.6 HB2 PRO 19 - HG2 GLU 77 far 0 81 0 - 6.2-7.6 HB3 PRO 81 - HG2 GLU 77 far 0 97 0 - 6.4-8.6 HG2 PRO 19 - HG2 GLU 77 far 0 100 0 - 7.9-9.3 HB VAL 20 - HG2 GLU 25 far 0 42 0 - 9.0-12.1 HG3 PRO 84 - HG2 GLU 77 far 0 97 0 - 9.6-17.4 HB3 GLU 22 - HG2 GLU 77 far 0 90 0 - 9.9-11.9 HB2 PRO 19 - HG2 GLU 25 far 0 42 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3278 from cnoeabs.peaks (2.07, 2.22, 36.55 ppm; 2.86 A): 2 out of 7 assignments used, quality = 0.98: * HB3 GLU 77 + HG2 GLU 77 OK 97 100 100 97 2.2-3.0 3.0=86, 1.8/3277=53...(8) HB3 GLU 25 + HG2 GLU 25 OK 30 31 100 97 2.5-2.8 3.0=87, 3.0/1642=39...(8) HA ALA 75 - HG2 GLU 77 far 0 92 0 - 4.4-6.5 HB2 MET 21 - HG2 GLU 25 far 0 57 0 - 4.5-8.3 HG2 GLU 22 - HG2 GLU 25 far 0 61 0 - 5.1-7.7 QE MET 21 - HG2 GLU 25 far 0 55 0 - 6.5-9.5 HG2 GLU 22 - HG2 GLU 77 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 3279 from cnoeabs.peaks (2.22, 2.22, 36.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 77 + HG2 GLU 77 OK 100 100 - 100 HG2 GLU 25 + HG2 GLU 25 OK 60 60 - 100 Peak 3280 from cnoeabs.peaks (2.46, 2.22, 36.55 ppm; 2.40 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 77 + HG2 GLU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 25 + HG2 GLU 25 OK 53 53 100 100 1.8-1.8 1.8=100 HG3 MET 21 - HG2 GLU 25 far 0 61 0 - 6.5-10.5 Violated in 0 structures by 0.00 A. Peak 3281 from cnoeabs.peaks (8.26, 2.46, 36.55 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 77 + HG3 GLU 77 OK 100 100 100 100 2.0-3.5 879=100, 3275/1.8=69...(12) H ALA 86 - HG3 GLU 77 far 0 95 0 - 5.5-16.9 H ALA 86 - HG3 GLU 25 far 0 46 0 - 7.2-27.9 H ASP 88 - HG3 GLU 25 far 0 46 0 - 7.6-33.2 H ASP 88 - HG3 GLU 77 far 0 95 0 - 8.8-21.5 H GLY 16 - HG3 GLU 77 far 0 65 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 3282 from cnoeabs.peaks (3.87, 2.46, 36.55 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HA GLU 77 + HG3 GLU 77 OK 99 100 100 99 2.7-3.9 3.7=84, 2.9/879=54...(13) HA GLU 22 + HG3 GLU 25 OK 28 39 100 73 2.0-3.6 4164/3.0=42, 1037/602=35...(5) HA ALA 69 - HG3 GLU 77 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3283 from cnoeabs.peaks (1.96, 2.46, 36.55 ppm; 3.15 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 77 + HG3 GLU 77 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 76 + HG3 GLU 77 OK 28 95 45 67 3.1-5.0 4077/879=29, 1.8/5803=18...(8) HB3 GLU 22 - HG3 GLU 25 far 0 43 0 - 4.2-6.0 HB3 PRO 19 - HG3 GLU 77 far 0 71 0 - 5.9-7.9 HB2 PRO 19 - HG3 GLU 77 far 0 81 0 - 6.7-8.0 HB3 PRO 81 - HG3 GLU 77 far 0 97 0 - 7.2-8.6 HG3 PRO 84 - HG3 GLU 77 far 0 97 0 - 8.1-17.0 HG2 PRO 19 - HG3 GLU 77 far 0 100 0 - 8.1-9.7 HB VAL 20 - HG3 GLU 25 far 0 36 0 - 8.5-10.5 HB2 PRO 19 - HG3 GLU 25 far 0 36 0 - 8.7-10.5 HB3 PRO 19 - HG3 GLU 25 far 0 31 0 - 8.9-10.7 HB2 LEU 76 - HG3 GLU 25 far 0 46 0 - 9.3-11.8 HB3 GLU 22 - HG3 GLU 77 far 0 90 0 - 9.8-12.2 HG2 PRO 19 - HG3 GLU 25 far 0 53 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3284 from cnoeabs.peaks (2.07, 2.46, 36.55 ppm; 3.05 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 77 + HG3 GLU 77 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLU 25 + HG3 GLU 25 OK 27 27 100 100 2.9-3.0 3.0=100 HG2 GLU 22 - HG3 GLU 25 far 8 53 15 - 3.5-6.6 HB2 MET 21 - HG3 GLU 25 far 0 50 0 - 4.3-7.1 HA ALA 75 - HG3 GLU 77 far 0 92 0 - 4.7-7.8 QE MET 21 - HG3 GLU 25 far 0 48 0 - 5.7-8.4 HG2 GLU 22 - HG3 GLU 77 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 3285 from cnoeabs.peaks (2.22, 2.46, 36.55 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 77 + HG3 GLU 77 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 25 + HG3 GLU 25 OK 53 53 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3286 from cnoeabs.peaks (2.46, 2.46, 36.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 77 + HG3 GLU 77 OK 100 100 - 100 HG3 GLU 25 + HG3 GLU 25 OK 46 46 - 100 Peak 3287 from cnoeabs.peaks (7.20, 4.26, 56.85 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 78 + HA LYS 78 OK 100 100 100 100 2.8-2.9 2.9=100 QE PHE 57 - HA LYS 78 far 0 95 0 - 4.7-5.6 QD PHE 80 - HA LYS 78 far 0 100 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 3288 from cnoeabs.peaks (4.26, 4.26, 56.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 78 + HA LYS 78 OK 100 100 - 100 Peak 3289 from cnoeabs.peaks (1.99, 4.26, 56.85 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HA LYS 78 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 PRO 81 - HA LYS 78 far 4 73 5 - 3.9-5.8 Violated in 0 structures by 0.00 A. Peak 3290 from cnoeabs.peaks (1.87, 4.26, 56.85 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HA LYS 78 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 PRO 81 - HA LYS 78 far 0 97 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 3291 from cnoeabs.peaks (1.70, 4.26, 56.85 ppm; 4.12 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + HA LYS 78 OK 100 100 100 100 3.3-3.6 3.7=100 HB3 LYS 91 - HA LYS 78 far 0 93 0 - 9.5-30.5 Violated in 0 structures by 0.00 A. Peak 3292 from cnoeabs.peaks (1.46, 4.26, 56.85 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HA LYS 78 OK 100 100 100 100 2.1-2.3 3.7=100 HG LEU 79 - HA LYS 78 far 0 85 0 - 5.4-5.6 HB3 LEU 76 - HA LYS 78 far 0 99 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (1.92, 4.26, 56.85 ppm; 4.29 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + HA LYS 78 OK 100 100 100 100 3.0-4.2 3338=100, 3340/3.0=90...(14) HG3 PRO 81 - HA LYS 78 lone 7 100 40 16 4.8-5.0 ~5910=16 HB2 LEU 76 - HA LYS 78 far 0 71 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 3294 from cnoeabs.peaks (1.78, 4.26, 56.85 ppm; 4.38 A increased from 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 78 + HA LYS 78 OK 100 100 100 100 3.6-4.3 3348=96, 3350/3.0=84...(14) QB ALA 74 - HA LYS 78 far 0 99 0 - 5.8-6.1 HG LEU 76 - HA LYS 78 far 0 73 0 - 8.7-8.9 HB2 LYS 91 - HA LYS 78 far 0 98 0 - 8.7-31.9 Violated in 0 structures by 0.00 A. Peak 3295 from cnoeabs.peaks (3.09, 4.26, 56.85 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HA LYS 78 OK 100 100 100 100 3.3-5.7 5.7=100 HE3 LYS 78 + HA LYS 78 OK 100 100 100 100 3.8-5.9 5.7=100 Violated in 0 structures by 0.00 A. Peak 3296 from cnoeabs.peaks (3.09, 4.26, 56.85 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 78 + HA LYS 78 OK 100 100 100 100 3.3-5.7 5.7=100 * HE3 LYS 78 + HA LYS 78 OK 100 100 100 100 3.8-5.9 5.7=100 Violated in 0 structures by 0.00 A. Peak 3297 from cnoeabs.peaks (7.20, 1.99, 33.27 ppm; 3.22 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HB2 LYS 78 OK 100 100 100 100 2.3-2.3 882=100, 883/1.8=72...(11) QE PHE 57 + HB2 LYS 78 OK 94 95 100 99 2.5-3.4 4660/1.8=55, 3317/2.8=49...(18) QD PHE 80 - HB2 LYS 78 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 3298 from cnoeabs.peaks (4.26, 1.99, 33.27 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 78 + HB2 LYS 78 OK 100 100 100 100 2.6-2.7 3.0=100 HA LEU 85 - HB2 LYS 78 far 0 100 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 3299 from cnoeabs.peaks (1.99, 1.99, 33.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 78 + HB2 LYS 78 OK 100 100 - 100 Peak 3300 from cnoeabs.peaks (1.87, 1.99, 33.27 ppm; 2.79 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 81 - HB2 LYS 78 far 0 97 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 3301 from cnoeabs.peaks (1.70, 1.99, 33.27 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + HB2 LYS 78 OK 100 100 100 100 2.2-2.3 2.8=100 HB3 LYS 91 - HB2 LYS 78 far 0 93 0 - 8.8-31.6 Violated in 0 structures by 0.00 A. Peak 3302 from cnoeabs.peaks (1.46, 1.99, 33.27 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 2.5-2.8 2.8=100 HG LEU 79 - HB2 LYS 78 far 0 85 0 - 4.4-4.7 HB3 LEU 76 - HB2 LYS 78 far 0 99 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 3303 from cnoeabs.peaks (1.92, 1.99, 33.27 ppm; 2.86 A): 1 out of 3 assignments used, quality = 0.59: * HD2 LYS 78 + HB2 LYS 78 OK 59 100 60 98 3.2-3.6 3340/1.8=72, 3.7=48...(11) HB2 LEU 76 - HB2 LYS 78 far 0 71 0 - 6.6-6.9 HG3 PRO 81 - HB2 LYS 78 far 0 100 0 - 7.3-7.4 Violated in 20 structures by 0.51 A. Peak 3304 from cnoeabs.peaks (1.78, 1.99, 33.27 ppm; 4.12 A increased from 3.88 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 3.7-4.0 3.7=100 QB ALA 74 + HB2 LYS 78 OK 69 99 100 70 3.8-4.1 5767/4237=54, 887/882=28 HB2 LYS 91 - HB2 LYS 78 far 0 98 0 - 7.1-33.1 HG LEU 76 - HB2 LYS 78 far 0 73 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (3.09, 1.99, 33.27 ppm; 5.40 A increased from 5.08 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HB2 LYS 78 OK 100 100 100 100 3.9-5.5 4.4=100 HE3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 4.3-5.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (3.09, 1.99, 33.27 ppm; 5.40 A increased from 5.08 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 78 + HB2 LYS 78 OK 100 100 100 100 3.9-5.5 4.4=100 * HE3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 4.3-5.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 3307 from cnoeabs.peaks (7.20, 1.87, 33.27 ppm; 3.24 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.8-2.9 883=100, 882/1.8=74...(12) QE PHE 57 + HB3 LYS 78 OK 94 95 100 100 2.6-3.6 4660=66, 3317/2.8=49...(18) QD PHE 80 - HB3 LYS 78 far 0 100 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 3308 from cnoeabs.peaks (4.26, 1.87, 33.27 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 78 + HB3 LYS 78 OK 100 100 100 100 3.0-3.0 3.0=100 HA VAL 52 - HB3 LYS 78 far 0 92 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 3309 from cnoeabs.peaks (1.99, 1.87, 33.27 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HB3 LYS 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 81 - HB3 LYS 78 far 0 73 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 3310 from cnoeabs.peaks (1.87, 1.87, 33.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 78 + HB3 LYS 78 OK 100 100 - 100 Peak 3311 from cnoeabs.peaks (1.70, 1.87, 33.27 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.5-2.8 2.8=100 HB3 LYS 91 - HB3 LYS 78 far 0 93 0 - 7.8-31.0 HB3 ARG 27 - HB3 LYS 78 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3312 from cnoeabs.peaks (1.46, 1.87, 33.27 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.9-3.0 2.8=100 HG LEU 79 + HB3 LYS 78 OK 84 85 100 99 2.9-3.1 374/372=56, 2.1/6116=51...(14) HB3 LEU 76 - HB3 LYS 78 far 0 99 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 3313 from cnoeabs.peaks (1.92, 1.87, 33.27 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.0-2.6 3340=100, 3303/1.8=76...(12) HG3 PRO 81 - HB3 LYS 78 far 0 100 0 - 6.8-7.0 HB2 LEU 76 - HB3 LYS 78 far 0 71 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 3314 from cnoeabs.peaks (1.78, 1.87, 33.27 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HD3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.6-3.0 3350=100, 1.8/3340=93...(12) QB ALA 74 - HB3 LYS 78 far 0 99 0 - 4.9-5.2 HG LEU 76 - HB3 LYS 78 far 0 73 0 - 7.4-7.6 HB2 LYS 91 - HB3 LYS 78 far 0 98 0 - 8.2-32.4 HB2 ARG 27 - HB3 LYS 78 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3315 from cnoeabs.peaks (3.09, 1.87, 33.27 ppm; 5.20 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HB3 LYS 78 OK 100 100 100 100 3.7-4.7 4.4=100 HE3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 3.9-4.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 3316 from cnoeabs.peaks (3.09, 1.87, 33.27 ppm; 5.20 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 3.9-4.7 4.4=100 HE2 LYS 78 + HB3 LYS 78 OK 100 100 100 100 3.7-4.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 3317 from cnoeabs.peaks (7.20, 1.70, 24.65 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 57 + HG2 LYS 78 OK 94 95 100 100 2.0-2.6 4662=85, 4660/2.8=52...(19) ! H LYS 78 - HG2 LYS 78 far 0 100 0 - 4.4-4.6 QD PHE 80 - HG2 LYS 78 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 3318 from cnoeabs.peaks (4.26, 1.70, 24.65 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 78 + HG2 LYS 78 OK 100 100 100 100 3.3-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 3319 from cnoeabs.peaks (1.99, 1.70, 24.65 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.2-2.3 2.8=100 HB3 PRO 81 - HG2 LYS 78 far 0 73 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 3320 from cnoeabs.peaks (1.87, 1.70, 24.65 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.5-2.8 2.8=100 HG2 PRO 81 - HG2 LYS 78 far 0 97 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 3321 from cnoeabs.peaks (1.70, 1.70, 24.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 78 + HG2 LYS 78 OK 100 100 - 100 Peak 3322 from cnoeabs.peaks (1.46, 1.70, 24.65 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HG2 LYS 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 79 - HG2 LYS 78 far 0 85 0 - 5.2-5.6 HB3 LEU 76 - HG2 LYS 78 far 0 99 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3323 from cnoeabs.peaks (1.92, 1.70, 24.65 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.6-3.0 2.9=100 HG3 PRO 81 - HG2 LYS 78 far 0 100 0 - 7.8-8.0 HB2 LEU 76 - HG2 LYS 78 far 0 71 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3324 from cnoeabs.peaks (1.78, 1.70, 24.65 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 74 - HG2 LYS 78 far 0 99 0 - 4.5-5.1 HB2 LYS 91 - HG2 LYS 78 far 0 98 0 - 6.6-34.8 HG LEU 76 - HG2 LYS 78 far 0 73 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 3325 from cnoeabs.peaks (3.09, 1.70, 24.65 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 HE3 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3326 from cnoeabs.peaks (3.09, 1.70, 24.65 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.2-3.6 3.5=100 HE2 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (7.20, 1.46, 24.65 ppm; 4.23 A increased from 3.76 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HG3 LYS 78 OK 100 100 100 100 4.2-4.3 882/2.8=85, 883/2.8=84...(13) QE PHE 57 + HG3 LYS 78 OK 95 95 100 100 3.7-4.2 3317/1.8=92, 4660/2.8=73...(20) QD PHE 80 - HG3 LYS 78 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 3328 from cnoeabs.peaks (4.26, 1.46, 24.65 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.1-2.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 3329 from cnoeabs.peaks (1.99, 1.46, 24.65 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.5-2.8 2.8=100 HB3 PRO 81 - HG3 LYS 78 far 0 73 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 3330 from cnoeabs.peaks (1.87, 1.46, 24.65 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.9-3.0 2.8=100 HG2 PRO 81 - HG3 LYS 78 far 0 97 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 3331 from cnoeabs.peaks (1.70, 1.46, 24.65 ppm; 2.64 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + HG3 LYS 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 91 - HG3 LYS 78 far 0 93 0 - 8.6-32.4 Violated in 0 structures by 0.00 A. Peak 3332 from cnoeabs.peaks (1.46, 1.46, 24.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 78 + HG3 LYS 78 OK 100 100 - 100 Peak 3333 from cnoeabs.peaks (1.92, 1.46, 24.65 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.6-3.0 2.9=100 HG3 PRO 81 - HG3 LYS 78 far 0 100 0 - 6.1-6.6 HB2 LEU 76 - HG3 LYS 78 far 0 71 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 3334 from cnoeabs.peaks (1.78, 1.46, 24.65 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 74 - HG3 LYS 78 far 0 99 0 - 5.5-6.1 HB2 LYS 91 - HG3 LYS 78 far 0 98 0 - 7.7-33.7 HG LEU 76 - HG3 LYS 78 far 0 73 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 3335 from cnoeabs.peaks (3.09, 1.46, 24.65 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 HE3 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.2-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3336 from cnoeabs.peaks (3.09, 1.46, 24.65 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.2-4.0 3.5=100 HE2 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (7.20, 1.92, 28.25 ppm; 4.66 A increased from 3.93 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HD2 LYS 78 OK 100 100 100 100 4.6-4.9 883/3340=94, 882/3303=92...(13) QE PHE 57 + HD2 LYS 78 OK 95 95 100 100 2.7-4.9 3347/1.8=86, 3317/2.9=85...(20) QD PHE 80 - HD2 LYS 78 far 0 100 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3338 from cnoeabs.peaks (4.26, 1.92, 28.25 ppm; 4.28 A increased from 3.42 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 78 + HD2 LYS 78 OK 100 100 100 100 3.0-4.2 3293=93, 3.0/3340=89...(14) HA VAL 52 - HD2 LYS 78 far 0 92 0 - 8.9-10.7 HA ASP 53 - HD2 LYS 78 far 0 85 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3339 from cnoeabs.peaks (1.99, 1.92, 28.25 ppm; 5.72 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HD2 LYS 78 OK 100 100 100 100 3.2-3.6 3.7=100 HB3 PRO 81 - HD2 LYS 78 far 0 73 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (1.87, 1.92, 28.25 ppm; 2.66 A increased from 2.50 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LYS 78 + HD2 LYS 78 OK 98 100 100 98 2.0-2.6 3313=61, 1.8/3303=58...(12) HG2 PRO 81 - HD2 LYS 78 far 0 97 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 3341 from cnoeabs.peaks (1.70, 1.92, 28.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 LYS 91 - HD2 LYS 78 far 0 93 0 - 6.5-32.3 Violated in 0 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (1.46, 1.92, 28.25 ppm; 3.50 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.6-3.0 2.9=100 HG LEU 79 + HD2 LYS 78 OK 49 85 60 96 3.4-4.5 2.1/5817=45, 374/375=45...(12) HB3 LEU 76 - HD2 LYS 78 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3343 from cnoeabs.peaks (1.92, 1.92, 28.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 LYS 78 + HD2 LYS 78 OK 100 100 - 100 Peak 3344 from cnoeabs.peaks (1.78, 1.92, 28.25 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 78 + HD2 LYS 78 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 74 - HD2 LYS 78 far 0 99 0 - 5.6-7.1 HB2 LYS 91 - HD2 LYS 78 far 0 98 0 - 8.1-33.8 HG LEU 76 - HD2 LYS 78 far 0 73 0 - 9.0-9.7 HB2 ARG 27 - HD2 LYS 78 far 0 99 0 - 9.7-11.1 HG3 GLU 51 - HD2 LYS 78 far 0 71 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3345 from cnoeabs.peaks (3.09, 1.92, 28.25 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.2-2.9 2.9=100 HE3 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3346 from cnoeabs.peaks (3.09, 1.92, 28.25 ppm; 3.45 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (7.20, 1.78, 28.25 ppm; 4.34 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.95: QE PHE 57 + HD3 LYS 78 OK 95 95 100 100 3.1-4.3 3317/2.9=78, 2.2/5829=73...(18) ! H LYS 78 - HD3 LYS 78 far 0 100 0 - 5.3-5.6 QD PHE 80 - HD3 LYS 78 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3348 from cnoeabs.peaks (4.26, 1.78, 28.25 ppm; 4.45 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 78 + HD3 LYS 78 OK 100 100 100 100 3.6-4.3 3294=100, 3.0/3350=85...(14) HA VAL 52 - HD3 LYS 78 far 0 92 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3349 from cnoeabs.peaks (1.99, 1.78, 28.25 ppm; 4.15 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HD3 LYS 78 OK 100 100 100 100 3.7-4.0 3.7=100 HB3 PRO 81 - HD3 LYS 78 far 0 73 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 3350 from cnoeabs.peaks (1.87, 1.78, 28.25 ppm; 3.15 A increased from 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.6-3.0 3340/1.8=82, 3314=69...(12) HG2 PRO 81 - HD3 LYS 78 far 0 97 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3351 from cnoeabs.peaks (1.70, 1.78, 28.25 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 91 - HD3 LYS 78 far 0 93 0 - 5.7-32.3 Violated in 0 structures by 0.00 A. Peak 3352 from cnoeabs.peaks (1.46, 1.78, 28.25 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 79 - HD3 LYS 78 far 8 85 10 - 4.2-4.9 HB3 LEU 76 - HD3 LYS 78 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3353 from cnoeabs.peaks (1.92, 1.78, 28.25 ppm; 2.41 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + HD3 LYS 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 81 - HD3 LYS 78 far 0 100 0 - 6.3-7.6 HB2 LEU 76 - HD3 LYS 78 far 0 71 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3354 from cnoeabs.peaks (1.78, 1.78, 28.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 LYS 78 + HD3 LYS 78 OK 100 100 - 100 Peak 3355 from cnoeabs.peaks (3.09, 1.78, 28.25 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HE3 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3356 from cnoeabs.peaks (3.09, 1.78, 28.25 ppm; 3.44 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HE2 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3357 from cnoeabs.peaks (7.20, 3.09, 42.21 ppm; 5.38 A increased from 4.53 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 57 + HE2 LYS 78 OK 95 95 100 100 2.0-5.8 3317/3.5=90, 3347/2.9=86...(14) QE PHE 57 + HE3 LYS 78 OK 94 94 100 100 2.7-5.4 3317/3.5=90, 3347/2.9=86...(14) ! H LYS 78 - HE2 LYS 78 far 5 100 5 - 5.8-7.2 H LYS 78 - HE3 LYS 78 far 0 100 0 - 6.2-7.0 QD PHE 80 - HE2 LYS 78 far 0 100 0 - 8.7-10.0 QD PHE 80 - HE3 LYS 78 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3358 from cnoeabs.peaks (4.26, 3.09, 42.21 ppm; 5.85 A increased from 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.3-5.7 5.7=100 HA LYS 78 + HE3 LYS 78 OK 100 100 100 100 3.8-5.9 5.7=100 HA VAL 52 - HE3 LYS 78 far 0 92 0 - 9.4-12.7 HA ASP 53 - HE3 LYS 78 far 0 85 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (1.99, 3.09, 42.21 ppm; 5.42 A increased from 4.56 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.9-5.5 4.4=100 HB2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 4.3-5.4 4.4=100 HB3 PRO 81 - HE2 LYS 78 far 0 73 0 - 7.7-10.9 HB3 PRO 81 - HE3 LYS 78 far 0 73 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (1.87, 3.09, 42.21 ppm; 4.67 A increased from 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.7-4.7 4.4=100 HB3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 3.9-4.7 4.4=100 HG2 PRO 81 - HE2 LYS 78 far 0 97 0 - 7.8-11.0 HG2 PRO 81 - HE3 LYS 78 far 0 97 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 3361 from cnoeabs.peaks (1.70, 3.09, 42.21 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 HG2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.6 3.5=100 HB3 LYS 91 - HE3 LYS 78 far 0 93 0 - 5.7-34.7 HB3 LYS 91 - HE2 LYS 78 far 0 93 0 - 7.4-34.4 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (1.46, 3.09, 42.21 ppm; 3.73 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 HG3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-4.0 3.5=100 HG LEU 79 - HE3 LYS 78 far 0 85 0 - 5.3-6.9 HG LEU 79 - HE2 LYS 78 far 0 85 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 3363 from cnoeabs.peaks (1.92, 3.09, 42.21 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.2-2.9 2.9=100 HD2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 PRO 81 - HE2 LYS 78 far 0 100 0 - 6.0-9.4 HG3 PRO 81 - HE3 LYS 78 far 0 100 0 - 6.2-9.5 Violated in 0 structures by 0.00 A. Peak 3364 from cnoeabs.peaks (1.78, 3.09, 42.21 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 74 - HE2 LYS 78 far 0 99 0 - 5.2-8.4 QB ALA 74 - HE3 LYS 78 far 0 99 0 - 6.0-7.9 HB2 LYS 91 - HE3 LYS 78 far 0 98 0 - 7.1-36.1 HB2 LYS 91 - HE2 LYS 78 far 0 98 0 - 8.8-35.7 HG3 GLU 51 - HE3 LYS 78 far 0 71 0 - 9.3-13.4 HG3 GLU 51 - HE2 LYS 78 far 0 71 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3365 from cnoeabs.peaks (3.09, 3.09, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HE2 LYS 78 OK 100 100 - 100 HE3 LYS 78 + HE3 LYS 78 OK 100 100 - 100 Peak 3366 from cnoeabs.peaks (3.09, 3.09, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 78 + HE3 LYS 78 OK 100 100 - 100 HE2 LYS 78 + HE2 LYS 78 OK 100 100 - 100 Reference assignment not found: HE3 LYS 78 - HE2 LYS 78 Peak 3367 from cnoeabs.peaks (7.20, 3.09, 42.21 ppm; 5.38 A increased from 4.53 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 57 + HE3 LYS 78 OK 95 95 100 100 2.7-5.4 3317/3.5=90, 3347/2.9=86...(14) QE PHE 57 + HE2 LYS 78 OK 94 94 100 100 2.0-5.8 3317/3.5=90, 3347/2.9=86...(14) H LYS 78 - HE2 LYS 78 far 5 100 5 - 5.8-7.2 ! H LYS 78 - HE3 LYS 78 far 0 100 0 - 6.2-7.0 QD PHE 80 - HE2 LYS 78 far 0 100 0 - 8.7-10.0 QD PHE 80 - HE3 LYS 78 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3368 from cnoeabs.peaks (4.26, 3.09, 42.21 ppm; 5.85 A increased from 4.93 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.3-5.7 5.7=100 * HA LYS 78 + HE3 LYS 78 OK 100 100 100 100 3.8-5.9 5.7=100 HA VAL 52 - HE3 LYS 78 far 0 92 0 - 9.4-12.7 HA ASP 53 - HE3 LYS 78 far 0 85 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (1.99, 3.09, 42.21 ppm; 5.42 A increased from 4.56 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.9-5.5 4.4=100 * HB2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 4.3-5.4 4.4=100 HB3 PRO 81 - HE2 LYS 78 far 0 73 0 - 7.7-10.9 HB3 PRO 81 - HE3 LYS 78 far 0 73 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3370 from cnoeabs.peaks (1.87, 3.09, 42.21 ppm; 4.67 A increased from 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 3.9-4.7 4.4=100 HB3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.7-4.7 4.4=100 HG2 PRO 81 - HE2 LYS 78 far 0 97 0 - 7.8-11.0 HG2 PRO 81 - HE3 LYS 78 far 0 97 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 3371 from cnoeabs.peaks (1.70, 3.09, 42.21 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: * HG2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.6 3.5=100 HG2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 HB3 LYS 91 - HE3 LYS 78 far 0 93 0 - 5.7-34.7 HB3 LYS 91 - HE2 LYS 78 far 0 93 0 - 7.4-34.4 Violated in 0 structures by 0.00 A. Peak 3372 from cnoeabs.peaks (1.46, 3.09, 42.21 ppm; 3.73 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-4.0 3.5=100 HG3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.0-3.9 3.5=100 HG LEU 79 - HE3 LYS 78 far 0 85 0 - 5.3-6.9 HG LEU 79 - HE2 LYS 78 far 0 85 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 3373 from cnoeabs.peaks (1.92, 3.09, 42.21 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.2-2.9 2.9=100 HG3 PRO 81 - HE2 LYS 78 far 0 100 0 - 6.0-9.4 HG3 PRO 81 - HE3 LYS 78 far 0 100 0 - 6.2-9.5 Violated in 0 structures by 0.00 A. Peak 3374 from cnoeabs.peaks (1.78, 3.09, 42.21 ppm; 3.44 A): 2 out of 8 assignments used, quality = 1.00: * HD3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 74 - HE2 LYS 78 far 0 99 0 - 5.2-8.4 QB ALA 74 - HE3 LYS 78 far 0 99 0 - 6.0-7.9 HB2 LYS 91 - HE3 LYS 78 far 0 98 0 - 7.1-36.1 HB2 LYS 91 - HE2 LYS 78 far 0 98 0 - 8.8-35.7 HG3 GLU 51 - HE3 LYS 78 far 0 71 0 - 9.3-13.4 HG3 GLU 51 - HE2 LYS 78 far 0 71 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3375 from cnoeabs.peaks (3.09, 3.09, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 78 + HE3 LYS 78 OK 100 100 - 100 HE2 LYS 78 + HE2 LYS 78 OK 100 100 - 100 Reference assignment not found: HE2 LYS 78 - HE3 LYS 78 Peak 3376 from cnoeabs.peaks (3.09, 3.09, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HE3 LYS 78 OK 100 100 - 100 HE2 LYS 78 + HE2 LYS 78 OK 100 100 - 100 Peak 3377 from cnoeabs.peaks (8.19, 4.01, 55.46 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HA LEU 79 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 87 - HA LEU 79 far 0 100 0 - 9.1-18.8 Violated in 0 structures by 0.00 A. Peak 3378 from cnoeabs.peaks (4.01, 4.01, 55.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HA LEU 79 OK 100 100 - 100 Peak 3379 from cnoeabs.peaks (1.25, 4.01, 55.46 ppm; 3.54 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 79 + HA LEU 79 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3380 from cnoeabs.peaks (0.38, 4.01, 55.46 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + HA LEU 79 OK 100 100 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (1.48, 4.01, 55.46 ppm; 3.83 A increased from 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.5-3.6 2.1/3383=92, 4.3=72...(15) HG3 LYS 78 - HA LEU 79 far 0 85 0 - 4.9-5.4 HB3 LEU 76 - HA LEU 79 far 0 95 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 3382 from cnoeabs.peaks (0.74, 4.01, 55.46 ppm; 2.98 A): 0 out of 3 assignments used, quality = 0.00: ! QD1 LEU 79 - HA LEU 79 far 0 100 0 - 3.7-3.8 QD2 LEU 76 - HA LEU 79 far 0 81 0 - 7.0-7.2 HG2 LYS 26 - HA LEU 79 far 0 97 0 - 9.5-11.5 Violated in 20 structures by 0.75 A. Peak 3383 from cnoeabs.peaks (0.78, 4.01, 55.46 ppm; 2.74 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.0-2.2 3413=98, 896/2.9=35...(17) QD1 LEU 23 - HA LEU 79 far 0 100 0 - 6.8-7.0 QD1 LEU 30 - HA LEU 79 far 0 92 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3384 from cnoeabs.peaks (8.19, 1.25, 42.76 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.7-2.7 892=100, 893/1.8=79...(15) H LEU 87 - HB2 LEU 79 far 0 100 0 - 9.0-18.9 Violated in 0 structures by 0.00 A. Peak 3385 from cnoeabs.peaks (4.01, 1.25, 42.76 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3386 from cnoeabs.peaks (1.25, 1.25, 42.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 79 + HB2 LEU 79 OK 100 100 - 100 Peak 3387 from cnoeabs.peaks (0.38, 1.25, 42.76 ppm; 2.96 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + HB2 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3388 from cnoeabs.peaks (1.48, 1.25, 42.76 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 76 - HB2 LEU 79 far 0 95 0 - 6.2-6.4 HG3 LYS 78 - HB2 LEU 79 far 0 85 0 - 6.7-7.1 QB ALA 72 - HB2 LEU 79 far 0 87 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 3389 from cnoeabs.peaks (0.74, 1.25, 42.76 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.4-2.6 3.1=100 QD2 LEU 76 - HB2 LEU 79 far 0 81 0 - 4.7-5.2 HG2 LYS 26 - HB2 LEU 79 far 0 97 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (0.78, 1.25, 42.76 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 LEU 23 - HB2 LEU 79 far 0 100 0 - 4.4-4.7 QD1 LEU 30 - HB2 LEU 79 far 0 92 0 - 7.0-7.7 QD1 LEU 73 - HB2 LEU 79 far 0 98 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3391 from cnoeabs.peaks (8.19, 0.38, 42.76 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.6-3.6 893=100, 892/1.8=92...(12) H LEU 87 - HB3 LEU 79 far 0 100 0 - 8.1-19.4 Violated in 0 structures by 0.00 A. Peak 3392 from cnoeabs.peaks (4.01, 0.38, 42.76 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.3-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 3393 from cnoeabs.peaks (1.25, 0.38, 42.76 ppm; 3.03 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 23 - HB3 LEU 79 far 0 99 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3394 from cnoeabs.peaks (0.38, 0.38, 42.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + HB3 LEU 79 OK 100 100 - 100 Peak 3395 from cnoeabs.peaks (1.48, 0.38, 42.76 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HB3 LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 LYS 78 - HB3 LEU 79 far 0 85 0 - 6.8-7.3 HB3 LEU 76 - HB3 LEU 79 far 0 95 0 - 7.9-8.1 QB ALA 72 - HB3 LEU 79 far 0 87 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 3396 from cnoeabs.peaks (0.74, 0.38, 42.76 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.1-2.3 3.1=100 QD2 LEU 76 - HB3 LEU 79 far 0 81 0 - 6.1-6.5 HG2 LYS 26 - HB3 LEU 79 far 0 97 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 3397 from cnoeabs.peaks (0.78, 0.38, 42.76 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 79 + HB3 LEU 79 OK 100 100 100 100 2.5-2.6 3.1=100 QD1 LEU 23 - HB3 LEU 79 far 0 100 0 - 5.6-6.0 QD1 LEU 30 - HB3 LEU 79 far 0 92 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 3398 from cnoeabs.peaks (8.19, 1.48, 26.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.3 894=100, 896/2.1=84...(18) H LYS 56 - HG LEU 79 far 0 98 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3399 from cnoeabs.peaks (4.01, 1.48, 26.77 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 79 + HG LEU 79 OK 100 100 100 100 3.5-3.6 4.3=100 HD2 PRO 19 - HG LEU 12 far 8 56 15 - 3.9-7.1 HA PRO 19 - HG LEU 12 far 0 52 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 3400 from cnoeabs.peaks (1.25, 1.48, 26.77 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.3-2.4 3.0=100 HG2 LYS 17 - HG LEU 12 far 0 61 0 - 5.9-9.3 HG3 LYS 17 - HG LEU 12 far 0 52 0 - 7.0-10.2 HB3 LEU 23 - HG LEU 79 far 0 99 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3401 from cnoeabs.peaks (0.38, 1.48, 26.77 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + HG LEU 79 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3402 from cnoeabs.peaks (1.48, 1.48, 26.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 79 + HG LEU 79 OK 100 100 - 100 HG LEU 12 + HG LEU 12 OK 62 62 - 100 Peak 3403 from cnoeabs.peaks (0.74, 1.48, 26.77 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 12 + HG LEU 12 OK 66 66 100 100 2.1-2.1 2.1=100 QD2 LEU 76 - HG LEU 79 far 0 81 0 - 5.5-6.1 QG2 VAL 20 - HG LEU 12 far 0 67 0 - 7.1-10.1 QG1 VAL 20 - HG LEU 12 far 0 66 0 - 7.6-10.3 HG2 LYS 26 - HG LEU 79 far 0 97 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 3404 from cnoeabs.peaks (0.78, 1.48, 26.77 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 79 + HG LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 23 - HG LEU 79 far 0 100 0 - 4.3-4.7 QD1 LEU 73 - HG LEU 12 far 0 66 0 - 5.4-10.0 QD1 LEU 30 - HG LEU 79 far 0 92 0 - 6.7-7.6 QD1 LEU 73 - HG LEU 79 far 0 98 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 3405 from cnoeabs.peaks (8.19, 0.74, 26.10 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.7-3.8 895=100, 894/2.1=94...(14) H LYS 56 - QD1 LEU 79 far 0 98 0 - 6.6-7.2 H LEU 87 - QD1 LEU 79 far 0 100 0 - 8.3-17.4 Violated in 0 structures by 0.00 A. Peak 3406 from cnoeabs.peaks (4.01, 0.74, 26.10 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + QD1 LEU 79 OK 100 100 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3407 from cnoeabs.peaks (1.25, 0.74, 26.10 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.4-2.6 3.1=100 HB3 LEU 23 - QD1 LEU 79 far 0 99 0 - 7.0-7.3 HG3 LYS 56 - QD1 LEU 79 far 0 63 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3408 from cnoeabs.peaks (0.38, 0.74, 26.10 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 3409 from cnoeabs.peaks (1.48, 0.74, 26.10 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 78 - QD1 LEU 79 far 0 85 0 - 6.2-6.5 HB3 LEU 76 - QD1 LEU 79 far 0 95 0 - 7.0-7.3 QB ALA 72 - QD1 LEU 79 far 0 87 0 - 7.1-7.4 HB2 LYS 56 - QD1 LEU 79 far 0 68 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3410 from cnoeabs.peaks (0.74, 0.74, 26.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 79 + QD1 LEU 79 OK 100 100 - 100 Peak 3411 from cnoeabs.peaks (0.78, 0.74, 26.10 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + QD1 LEU 79 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 23 - QD1 LEU 79 far 0 100 0 - 3.7-4.0 QD1 LEU 30 - QD1 LEU 79 far 0 92 0 - 5.3-5.9 QD1 LEU 73 - QD1 LEU 79 far 0 98 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3412 from cnoeabs.peaks (8.19, 0.78, 21.77 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.2-2.4 896=100, 894/2.1=85...(17) H LYS 56 - QD2 LEU 79 far 0 98 0 - 6.4-7.1 H LEU 87 - QD2 LEU 79 far 0 100 0 - 9.0-17.3 Violated in 0 structures by 0.00 A. Peak 3413 from cnoeabs.peaks (4.01, 0.78, 21.77 ppm; 2.76 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.0-2.2 3383=100, 2.9/896=35...(17) Violated in 0 structures by 0.00 A. Peak 3414 from cnoeabs.peaks (1.25, 0.78, 21.77 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 79 + QD2 LEU 79 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 LEU 23 - QD2 LEU 79 far 0 99 0 - 8.5-8.8 HG3 LYS 56 - QD2 LEU 79 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3415 from cnoeabs.peaks (0.38, 0.78, 21.77 ppm; 3.39 A): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.5-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 3416 from cnoeabs.peaks (1.48, 0.78, 21.77 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 78 - QD2 LEU 79 far 0 85 0 - 3.7-3.9 HB3 LEU 76 - QD2 LEU 79 far 0 95 0 - 7.4-7.6 QB ALA 72 - QD2 LEU 79 far 0 87 0 - 8.1-8.3 HB2 LYS 56 - QD2 LEU 79 far 0 68 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 3417 from cnoeabs.peaks (0.74, 0.78, 21.77 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 76 - QD2 LEU 79 far 0 81 0 - 6.2-6.7 HG2 LYS 26 - QD2 LEU 79 far 0 97 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3418 from cnoeabs.peaks (0.78, 0.78, 21.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 79 + QD2 LEU 79 OK 100 100 - 100 Peak 3419 from cnoeabs.peaks (7.86, 5.05, 54.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + HA PHE 80 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3420 from cnoeabs.peaks (5.05, 5.05, 54.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 80 + HA PHE 80 OK 100 100 - 100 Peak 3421 from cnoeabs.peaks (3.18, 5.05, 54.37 ppm; 3.11 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PHE 80 + HA PHE 80 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 81 + HA PHE 80 OK 76 78 100 98 2.1-2.1 1.8/5880=65, 3.8=56...(13) Violated in 0 structures by 0.00 A. Peak 3422 from cnoeabs.peaks (2.91, 5.05, 54.37 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 80 + HA PHE 80 OK 100 100 100 100 2.4-2.4 3.0=100 HE3 LYS 14 - HA PHE 80 far 0 100 0 - 7.4-16.7 HE2 LYS 14 - HA PHE 80 far 0 100 0 - 8.9-16.1 HB2 ASP 53 - HA PHE 80 far 0 95 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3423 from cnoeabs.peaks (7.03, 5.05, 54.37 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + HA PHE 80 OK 100 100 100 100 4.5-4.6 2.2/3424=99, 4717/3.0=74...(10) Violated in 0 structures by 0.00 A. Peak 3424 from cnoeabs.peaks (7.20, 5.05, 54.37 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.99: * QD PHE 80 + HA PHE 80 OK 99 100 100 99 2.2-2.4 4584=84, 4713/3.0=40...(13) H LYS 78 - HA PHE 80 far 0 99 0 - 6.2-6.4 QE PHE 57 - HA PHE 80 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3425 from cnoeabs.peaks (7.86, 3.18, 38.95 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + HB2 PHE 80 OK 100 100 100 100 2.7-2.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3426 from cnoeabs.peaks (5.05, 3.18, 38.95 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 80 + HB2 PHE 80 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3427 from cnoeabs.peaks (3.18, 3.18, 38.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 80 + HB2 PHE 80 OK 100 100 - 100 Peak 3428 from cnoeabs.peaks (2.91, 3.18, 38.95 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 80 + HB2 PHE 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 14 - HB2 PHE 80 far 0 100 0 - 6.1-15.0 HE2 LYS 14 - HB2 PHE 80 far 0 100 0 - 7.8-14.6 HB2 ASP 53 - HB2 PHE 80 far 0 95 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3429 from cnoeabs.peaks (7.03, 3.18, 38.95 ppm; 4.94 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + HB2 PHE 80 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 3430 from cnoeabs.peaks (7.20, 3.18, 38.95 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 80 + HB2 PHE 80 OK 100 100 100 100 2.3-2.3 2.5=100 H LYS 78 - HB2 PHE 80 far 0 99 0 - 5.4-5.7 QE PHE 57 - HB2 PHE 80 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 3431 from cnoeabs.peaks (7.86, 2.91, 38.95 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + HB3 PHE 80 OK 100 100 100 100 3.8-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3432 from cnoeabs.peaks (5.05, 2.91, 38.95 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 80 + HB3 PHE 80 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 3433 from cnoeabs.peaks (3.18, 2.91, 38.95 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 80 + HB3 PHE 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 81 - HB3 PHE 80 far 0 78 0 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 3434 from cnoeabs.peaks (2.91, 2.91, 38.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 80 + HB3 PHE 80 OK 100 100 - 100 Peak 3435 from cnoeabs.peaks (7.03, 2.91, 38.95 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + HB3 PHE 80 OK 100 100 100 100 4.5-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 3436 from cnoeabs.peaks (7.20, 2.91, 38.95 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 80 + HB3 PHE 80 OK 100 100 100 100 2.7-2.7 2.5=100 H LYS 78 - HB3 PHE 80 far 0 99 0 - 6.9-7.1 QE PHE 57 - HB3 PHE 80 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 3438 from cnoeabs.peaks (5.05, 7.03, 130.60 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.89: * HA PHE 80 + QE PHE 80 OK 89 89 100 100 4.5-4.6 5.6=100 Violated in 0 structures by 0.00 A. Peak 3439 from cnoeabs.peaks (3.18, 7.03, 130.60 ppm; 5.66 A): 3 out of 4 assignments used, quality = 0.99: * HB2 PHE 80 + QE PHE 80 OK 89 89 100 100 4.4-4.4 4.4=100 HD2 ARG 27 + QE PHE 80 OK 87 87 100 100 5.5-6.1 5124/5105=79...(17) HD3 PRO 81 + QE PHE 80 OK 62 64 100 98 5.9-6.1 3.8/3423=74, 5907/2.2=69...(4) HD2 ARG 28 - QE PHE 80 far 0 74 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 3440 from cnoeabs.peaks (2.91, 7.03, 130.60 ppm; 6.20 A): 2 out of 5 assignments used, quality = 0.97: * HB3 PHE 80 + QE PHE 80 OK 89 89 100 100 4.5-4.5 4.4=100 HB2 ASP 53 + QE PHE 80 OK 70 80 100 88 5.7-6.4 5845/5868=74...(3) HB2 ASN 24 - QE PHE 80 far 0 81 0 - 8.7-9.1 HE2 LYS 14 - QE PHE 80 far 0 88 0 - 9.0-16.4 HE3 LYS 14 - QE PHE 80 far 0 89 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 3441 from cnoeabs.peaks (7.03, 7.03, 130.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.88: * QE PHE 80 + QE PHE 80 OK 88 88 - 100 Peak 3442 from cnoeabs.peaks (7.20, 7.03, 130.60 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.89: * QD PHE 80 + QE PHE 80 OK 89 89 100 100 2.2-2.2 2.2=100 QE PHE 57 - QE PHE 80 far 0 86 0 - 7.0-7.3 H LYS 78 - QE PHE 80 far 0 87 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 3444 from cnoeabs.peaks (5.05, 7.20, 132.93 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 80 + QD PHE 80 OK 100 100 100 100 2.2-2.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 3445 from cnoeabs.peaks (3.18, 7.20, 132.93 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 80 + QD PHE 80 OK 100 100 100 100 2.3-2.3 2.5=100 HD3 PRO 81 + QD PHE 80 OK 76 77 100 98 3.8-4.1 3.8/3424=74, 5907=58...(8) HD2 ARG 27 - QD PHE 80 far 0 99 0 - 7.5-8.2 HD2 ARG 28 - QD PHE 80 far 0 88 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3446 from cnoeabs.peaks (2.91, 7.20, 132.93 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 80 + QD PHE 80 OK 100 100 100 100 2.7-2.7 2.5=100 HE3 LYS 14 - QD PHE 80 far 0 100 0 - 7.3-14.9 HB2 ASP 53 - QD PHE 80 far 0 94 0 - 7.4-8.1 HE2 LYS 14 - QD PHE 80 far 0 100 0 - 7.8-14.5 Violated in 0 structures by 0.00 A. Peak 3447 from cnoeabs.peaks (7.03, 7.20, 132.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + QD PHE 80 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 3448 from cnoeabs.peaks (7.20, 7.20, 132.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 80 + QD PHE 80 OK 100 100 - 100 Peak 3449 from cnoeabs.peaks (4.41, 3.38, 50.06 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 81 + HD2 PRO 81 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3450 from cnoeabs.peaks (2.29, 3.38, 50.06 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 81 + HD2 PRO 81 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3451 from cnoeabs.peaks (1.97, 3.38, 50.06 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 81 + HD2 PRO 81 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 LYS 78 - HD2 PRO 81 far 0 73 0 - 6.0-6.1 HB2 GLU 77 - HD2 PRO 81 far 0 97 0 - 6.1-6.6 HB2 LEU 76 - HD2 PRO 81 far 0 73 0 - 7.9-8.0 HG2 PRO 84 - HD2 PRO 81 far 0 68 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3452 from cnoeabs.peaks (1.86, 3.38, 50.06 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 81 + HD2 PRO 81 OK 100 100 100 100 3.0-3.0 2.3=100 HB3 LYS 78 - HD2 PRO 81 far 0 97 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 3453 from cnoeabs.peaks (1.92, 3.38, 50.06 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 81 + HD2 PRO 81 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 LYS 78 - HD2 PRO 81 far 0 100 0 - 4.7-6.5 HB2 LEU 76 - HD2 PRO 81 far 0 68 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 3454 from cnoeabs.peaks (3.38, 3.38, 50.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + HD2 PRO 81 OK 100 100 - 100 Peak 3455 from cnoeabs.peaks (3.16, 3.38, 50.06 ppm; 2.62 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 81 + HD2 PRO 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 80 - HD2 PRO 81 far 0 78 0 - 4.9-4.9 Violated in 0 structures by 0.00 A. Peak 3456 from cnoeabs.peaks (4.41, 3.16, 50.06 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 81 + HD3 PRO 81 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3457 from cnoeabs.peaks (2.29, 3.16, 50.06 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 81 + HD3 PRO 81 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 3 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (1.97, 3.16, 50.06 ppm; 4.15 A increased from 3.91 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 81 + HD3 PRO 81 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 GLU 77 - HD3 PRO 81 far 0 97 0 - 7.3-8.0 HB2 LYS 78 - HD3 PRO 81 far 0 73 0 - 7.8-7.8 HG2 PRO 84 - HD3 PRO 81 far 0 68 0 - 8.0-12.5 HG3 PRO 84 - HD3 PRO 81 far 0 81 0 - 8.6-12.8 HB2 LEU 76 - HD3 PRO 81 far 0 73 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3459 from cnoeabs.peaks (1.86, 3.16, 50.06 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 81 + HD3 PRO 81 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 LYS 78 - HD3 PRO 81 far 0 97 0 - 7.0-7.0 HB3 PRO 84 - HD3 PRO 81 far 0 99 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 3460 from cnoeabs.peaks (1.92, 3.16, 50.06 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 81 + HD3 PRO 81 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 LYS 78 - HD3 PRO 81 far 0 100 0 - 6.3-8.1 HG3 PRO 84 - HD3 PRO 81 far 0 60 0 - 8.6-12.8 HB2 LEU 76 - HD3 PRO 81 far 0 68 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3461 from cnoeabs.peaks (3.38, 3.16, 50.06 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + HD3 PRO 81 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3462 from cnoeabs.peaks (3.16, 3.16, 50.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 81 + HD3 PRO 81 OK 100 100 - 100 Peak 3463 from cnoeabs.peaks (4.41, 4.41, 63.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 81 + HA PRO 81 OK 100 100 - 100 Peak 3464 from cnoeabs.peaks (2.29, 4.41, 63.40 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 81 + HA PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3465 from cnoeabs.peaks (1.97, 4.41, 63.40 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 81 + HA PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 77 - HA PRO 81 far 14 97 15 - 3.8-4.9 HB2 LEU 76 - HA PRO 81 far 0 73 0 - 6.7-6.9 HB2 LYS 78 - HA PRO 81 far 0 73 0 - 6.8-6.8 HG3 PRO 84 - HA PRO 81 far 0 81 0 - 8.8-11.7 HG2 PRO 84 - HA PRO 81 far 0 68 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 3466 from cnoeabs.peaks (1.86, 4.41, 63.40 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 81 + HA PRO 81 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 LYS 78 - HA PRO 81 far 0 97 0 - 6.9-7.0 HB3 PRO 84 - HA PRO 81 far 0 99 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 3467 from cnoeabs.peaks (1.92, 4.41, 63.40 ppm; 4.16 A increased from 3.50 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 81 + HA PRO 81 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 LEU 76 - HA PRO 81 far 0 68 0 - 6.7-6.9 HD2 LYS 78 - HA PRO 81 far 0 100 0 - 7.1-8.6 HG3 PRO 84 - HA PRO 81 far 0 60 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 3468 from cnoeabs.peaks (3.38, 4.41, 63.40 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + HA PRO 81 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3469 from cnoeabs.peaks (3.16, 4.41, 63.40 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 81 + HA PRO 81 OK 100 100 100 100 4.1-4.1 3.6=100 HB2 PHE 80 - HA PRO 81 lone 1 78 100 1 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 3470 from cnoeabs.peaks (4.41, 2.29, 31.47 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 81 + HB2 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HA TYR 70 - HG2 MET 11 far 3 59 5 - 3.6-8.2 Violated in 0 structures by 0.00 A. Peak 3471 from cnoeabs.peaks (2.29, 2.29, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 81 + HB2 PRO 81 OK 100 100 - 100 HG2 MET 11 + HG2 MET 11 OK 49 49 - 100 Peak 3472 from cnoeabs.peaks (1.97, 2.29, 31.47 ppm; 2.75 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PRO 81 + HB2 PRO 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 77 - HB2 PRO 81 far 0 97 0 - 4.5-7.0 HG2 PRO 19 - HG2 MET 11 far 0 66 0 - 5.2-10.0 HB3 PRO 19 - HG2 MET 11 far 0 62 0 - 6.2-10.6 HB2 LYS 78 - HB2 PRO 81 far 0 73 0 - 6.4-8.2 HB2 PRO 19 - HG2 MET 11 far 0 66 0 - 6.5-11.4 HB2 LEU 76 - HB2 PRO 81 far 0 73 0 - 8.4-9.6 HG2 PRO 84 - HB2 PRO 81 far 0 68 0 - 8.7-12.1 HB2 LEU 76 - HG2 MET 11 far 0 45 0 - 9.1-13.9 HG3 PRO 84 - HB2 PRO 81 far 0 81 0 - 9.2-11.9 HE3 LYS 68 - HG2 MET 11 far 0 57 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 3473 from cnoeabs.peaks (1.86, 2.29, 31.47 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 81 + HB2 PRO 81 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 66 - HG2 MET 11 far 0 56 0 - 4.0-9.4 HG3 PRO 19 - HG2 MET 11 far 0 69 0 - 4.1-8.8 HB3 LYS 78 - HB2 PRO 81 far 0 97 0 - 6.5-8.2 HB3 PRO 84 - HB2 PRO 81 far 0 99 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 3474 from cnoeabs.peaks (1.92, 2.29, 31.47 ppm; 2.91 A): 3 out of 9 assignments used, quality = 1.00: * HG3 PRO 81 + HB2 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 MET 11 + HG2 MET 11 OK 40 41 100 97 2.2-3.0 3.0=92, ~1146=19...(11) HB3 MET 11 + HG2 MET 11 OK 36 38 100 97 2.2-3.0 3.0=92, ~1146=19...(11) HD2 LYS 78 - HB2 PRO 81 far 0 100 0 - 5.9-9.4 HB VAL 20 - HG2 MET 11 far 0 56 0 - 7.6-13.0 HB2 LEU 76 - HB2 PRO 81 far 0 68 0 - 8.4-9.6 HB2 LEU 76 - HG2 MET 11 far 0 41 0 - 9.1-13.9 HG3 PRO 84 - HB2 PRO 81 far 0 60 0 - 9.2-11.9 QE MET 48 - HG2 MET 11 far 0 65 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 3475 from cnoeabs.peaks (3.38, 2.29, 31.47 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 81 + HB2 PRO 81 OK 100 100 100 100 3.0-3.9 3.0=100 HA VAL 20 - HG2 MET 11 far 0 71 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 3476 from cnoeabs.peaks (3.16, 2.29, 31.47 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 81 + HB2 PRO 81 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PHE 80 - HB2 PRO 81 far 0 78 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 3477 from cnoeabs.peaks (4.41, 1.97, 31.47 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 81 + HB3 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HA TYR 70 - HB2 GLN 58 far 0 79 0 - 9.1-9.7 HA GLN 55 - HB2 GLN 58 far 0 92 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 3478 from cnoeabs.peaks (2.29, 1.97, 31.47 ppm; 2.78 A): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 81 + HB3 PRO 81 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 58 + HB2 GLN 58 OK 72 74 100 98 3.0-3.0 2.9=85, 2762/2.9=28...(13) Violated in 0 structures by 0.00 A. Peak 3479 from cnoeabs.peaks (1.97, 1.97, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 81 + HB3 PRO 81 OK 100 100 - 100 HB2 GLN 58 + HB2 GLN 58 OK 88 88 - 100 Peak 3480 from cnoeabs.peaks (1.86, 1.97, 31.47 ppm; 2.63 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 81 + HB3 PRO 81 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 49 - HB2 GLN 58 far 0 81 0 - 6.0-6.2 HB ILE 35 - HB2 GLN 58 far 0 84 0 - 6.3-6.5 HB3 LYS 78 - HB3 PRO 81 far 0 97 0 - 6.5-8.3 HB3 PRO 84 - HB3 PRO 81 far 0 99 0 - 8.6-11.5 Violated in 3 structures by 0.05 A. Peak 3481 from cnoeabs.peaks (1.92, 1.97, 31.47 ppm; 2.41 A): 2 out of 8 assignments used, quality = 1.00: * HG3 PRO 81 + HB3 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 GLN 58 + HB2 GLN 58 OK 50 50 100 100 1.8-1.8 1.8=100 HG3 GLU 49 - HB2 GLN 58 far 0 90 0 - 4.5-5.7 HB VAL 47 - HB2 GLN 58 far 0 86 0 - 7.1-7.3 HD2 LYS 78 - HB3 PRO 81 far 0 100 0 - 7.5-9.5 HB2 LEU 76 - HB3 PRO 81 far 0 68 0 - 8.5-9.5 HG3 PRO 84 - HB3 PRO 81 far 0 60 0 - 8.6-11.0 QE MET 48 - HB2 GLN 58 far 0 86 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 3482 from cnoeabs.peaks (3.38, 1.97, 31.47 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + HB3 PRO 81 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3483 from cnoeabs.peaks (3.16, 1.97, 31.47 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 81 + HB3 PRO 81 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PHE 57 - HB2 GLN 58 far 0 88 0 - 5.6-5.6 HB2 PHE 80 - HB3 PRO 81 far 0 78 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 3484 from cnoeabs.peaks (4.41, 1.86, 27.14 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 81 + HG2 PRO 81 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3485 from cnoeabs.peaks (2.29, 1.86, 27.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 81 + HG2 PRO 81 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3486 from cnoeabs.peaks (1.97, 1.86, 27.14 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 81 + HG2 PRO 81 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 GLU 77 - HG2 PRO 81 far 0 97 0 - 7.3-8.3 HG3 PRO 84 - HG2 PRO 81 far 0 81 0 - 8.5-11.7 HB2 LYS 78 - HG2 PRO 81 far 0 73 0 - 8.6-8.7 HG2 PRO 84 - HG2 PRO 81 far 0 68 0 - 8.6-11.8 HB2 LEU 76 - HG2 PRO 81 far 0 73 0 - 9.9-10.0 Violated in 3 structures by 0.02 A. Peak 3487 from cnoeabs.peaks (1.86, 1.86, 27.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 81 + HG2 PRO 81 OK 100 100 - 100 Peak 3488 from cnoeabs.peaks (1.92, 1.86, 27.14 ppm; 2.55 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 81 + HG2 PRO 81 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 LYS 78 - HG2 PRO 81 far 0 100 0 - 7.2-9.2 HG3 PRO 84 - HG2 PRO 81 far 0 60 0 - 8.5-11.7 HB2 LEU 76 - HG2 PRO 81 far 0 68 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 3489 from cnoeabs.peaks (3.38, 1.86, 27.14 ppm; 3.60 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + HG2 PRO 81 OK 100 100 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3490 from cnoeabs.peaks (3.16, 1.86, 27.14 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 81 + HG2 PRO 81 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PHE 80 - HG2 PRO 81 far 0 78 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 3491 from cnoeabs.peaks (4.41, 1.92, 27.14 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 81 + HG3 PRO 81 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 81 - HG3 PRO 84 far 0 60 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 3492 from cnoeabs.peaks (2.29, 1.92, 27.14 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 81 + HG3 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 81 - HG3 PRO 84 far 0 60 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 3493 from cnoeabs.peaks (1.97, 1.92, 27.14 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: * HB3 PRO 81 + HG3 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 84 + HG3 PRO 84 OK 34 34 100 100 1.8-1.8 1.8=100 HB2 GLU 77 - HG3 PRO 81 far 0 97 0 - 6.7-7.6 HB2 LYS 78 - HG3 PRO 81 far 0 73 0 - 7.3-7.4 HB3 GLU 22 - HG3 PRO 84 far 0 32 0 - 8.4-20.8 HB3 PRO 81 - HG3 PRO 84 far 0 60 0 - 8.6-11.0 HB2 LEU 76 - HG3 PRO 84 far 0 37 0 - 9.3-16.9 HB3 PRO 19 - HG3 PRO 84 far 0 51 0 - 9.4-19.7 HG2 PRO 84 - HG3 PRO 81 far 0 68 0 - 9.7-13.1 HB2 LEU 76 - HG3 PRO 81 far 0 73 0 - 9.8-9.9 HG3 PRO 84 - HG3 PRO 81 far 0 81 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3494 from cnoeabs.peaks (1.86, 1.92, 27.14 ppm; 2.49 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 81 + HG3 PRO 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 84 + HG3 PRO 84 OK 58 58 100 100 2.3-2.7 2.3=100 HB3 LYS 78 - HG3 PRO 81 far 0 97 0 - 6.8-7.0 HG2 PRO 81 - HG3 PRO 84 far 0 60 0 - 8.5-11.7 HB2 GLU 22 - HG3 PRO 84 far 0 46 0 - 9.1-21.5 Violated in 0 structures by 0.00 A. Peak 3495 from cnoeabs.peaks (1.92, 1.92, 27.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 81 + HG3 PRO 81 OK 100 100 - 100 HG3 PRO 84 + HG3 PRO 84 OK 29 29 - 100 Peak 3496 from cnoeabs.peaks (3.38, 1.92, 27.14 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 81 + HG3 PRO 81 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3497 from cnoeabs.peaks (3.16, 1.92, 27.14 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 81 + HG3 PRO 81 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PHE 80 - HG3 PRO 81 far 0 78 0 - 6.9-6.9 HD3 PRO 81 - HG3 PRO 84 far 0 60 0 - 8.6-12.8 HB2 PHE 80 - HG3 PRO 84 far 0 40 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 3498 from cnoeabs.peaks (8.54, 4.62, 54.19 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 82 + HA ASP 82 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3499 from cnoeabs.peaks (4.62, 4.62, 54.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ASP 82 + HA ASP 82 OK 100 100 - 100 HA GLU 33 + HA GLU 33 OK 80 80 - 100 Peak 3500 from cnoeabs.peaks (2.69, 4.62, 54.19 ppm; 3.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 82 + HA ASP 82 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3501 from cnoeabs.peaks (2.59, 4.62, 54.19 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + HA ASP 82 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 PHE 46 - HA GLU 33 far 0 89 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3502 from cnoeabs.peaks (8.54, 2.69, 40.82 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.99: * H ASP 82 + HB2 ASP 82 OK 99 100 100 99 3.1-3.8 905=88, 906/1.8=87, 393/395=46 Violated in 4 structures by 0.03 A. Peak 3503 from cnoeabs.peaks (4.62, 2.69, 40.82 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 82 + HB2 ASP 82 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 27 - HB2 ASP 88 far 0 78 0 - 6.7-31.0 Violated in 0 structures by 0.00 A. Peak 3504 from cnoeabs.peaks (2.69, 2.69, 40.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 82 + HB2 ASP 82 OK 100 100 - 100 HB2 ASP 88 + HB2 ASP 88 OK 58 58 - 100 Peak 3505 from cnoeabs.peaks (2.59, 2.69, 40.82 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + HB2 ASP 82 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 88 + HB2 ASP 88 OK 74 74 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3506 from cnoeabs.peaks (8.54, 2.59, 40.82 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HB3 ASP 82 OK 100 100 100 100 2.1-3.1 906=100, 3502/1.8=70...(4) H LEU 76 - HB3 ASP 82 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3507 from cnoeabs.peaks (4.62, 2.59, 40.82 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 82 + HB3 ASP 82 OK 100 100 100 100 2.6-2.9 3.0=100 HA ARG 27 - HB3 ASP 88 far 0 94 0 - 7.8-30.9 Violated in 0 structures by 0.00 A. Peak 3508 from cnoeabs.peaks (2.69, 2.59, 40.82 ppm; 2.40 A): 2 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 HB2 ASP 88 + HB3 ASP 88 OK 74 74 100 100 1.8-1.8 1.8=100 HB3 ASN 90 - HB3 ASP 88 far 0 52 0 - 3.9-10.5 Violated in 0 structures by 0.00 A. Peak 3509 from cnoeabs.peaks (2.59, 2.59, 40.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + HB3 ASP 82 OK 100 100 - 100 HB3 ASP 88 + HB3 ASP 88 OK 91 91 - 100 Peak 3510 from cnoeabs.peaks (8.07, 4.57, 59.45 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * H THR 83 + HA THR 83 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3511 from cnoeabs.peaks (4.57, 4.57, 59.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 83 + HA THR 83 OK 100 100 - 100 Peak 3512 from cnoeabs.peaks (4.12, 4.57, 59.45 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: * HB THR 83 + HA THR 83 OK 100 100 100 100 2.5-2.8 3.0=100 HA LYS 14 - HA THR 83 far 0 73 0 - 6.4-16.8 Violated in 0 structures by 0.00 A. Peak 3513 from cnoeabs.peaks (1.21, 4.57, 59.45 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 83 + HA THR 83 OK 100 100 100 100 1.9-2.3 3.2=100 HG2 LYS 14 - HA THR 83 far 0 97 0 - 6.2-15.5 HG3 LYS 26 - HA THR 83 far 0 99 0 - 7.6-15.9 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (8.07, 4.12, 69.71 ppm; 3.70 A increased from 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H THR 83 + HB THR 83 OK 100 100 100 100 3.4-3.6 909=100, 910/2.1=68...(5) Violated in 0 structures by 0.00 A. Peak 3515 from cnoeabs.peaks (4.57, 4.12, 69.71 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 83 + HB THR 83 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3516 from cnoeabs.peaks (4.12, 4.12, 69.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 83 + HB THR 83 OK 100 100 - 100 Peak 3517 from cnoeabs.peaks (1.21, 4.12, 69.71 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 83 + HB THR 83 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 LYS 14 - HB THR 83 far 0 97 0 - 6.0-15.0 HG3 LYS 26 - HB THR 83 far 0 99 0 - 7.6-17.0 Violated in 0 structures by 0.00 A. Peak 3518 from cnoeabs.peaks (8.07, 1.21, 21.06 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H THR 83 + QG2 THR 83 OK 100 100 100 100 2.2-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3519 from cnoeabs.peaks (4.57, 1.21, 21.06 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA THR 83 + QG2 THR 83 OK 100 100 100 100 1.9-2.3 3.2=97, 3.0/910=41...(6) Violated in 0 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (4.12, 1.21, 21.06 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 83 + QG2 THR 83 OK 100 100 100 100 2.1-2.1 2.1=100 HA LYS 14 - QG2 THR 83 far 0 73 0 - 5.6-15.5 HA LYS 26 - QG2 THR 83 far 0 81 0 - 7.0-14.6 HA ALA 74 - QG2 THR 83 far 0 71 0 - 7.9-13.5 Violated in 0 structures by 0.00 A. Peak 3521 from cnoeabs.peaks (1.21, 1.21, 21.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 83 + QG2 THR 83 OK 100 100 - 100 Peak 3522 from cnoeabs.peaks (4.37, 3.81, 50.77 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 84 + HD2 PRO 84 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3523 from cnoeabs.peaks (2.25, 3.81, 50.77 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 84 + HD2 PRO 84 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 MET 11 - HD3 PRO 19 far 7 72 10 - 4.4-8.6 HE2 LYS 68 - HD3 PRO 19 far 0 37 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 3524 from cnoeabs.peaks (1.85, 3.81, 50.77 ppm; 3.79 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 84 + HD2 PRO 84 OK 100 100 100 100 3.0-3.9 3.0=100 HG3 PRO 19 + HD3 PRO 19 OK 65 65 100 100 2.3-2.7 2.3=100 HB2 GLU 22 - HD3 PRO 19 far 0 66 0 - 5.2-7.0 HG2 PRO 81 - HD2 PRO 84 far 0 99 0 - 6.8-9.6 HB VAL 66 - HD3 PRO 19 far 0 66 0 - 9.0-10.6 HB2 GLU 22 - HD2 PRO 84 far 0 96 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (2.00, 3.81, 50.77 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 84 + HD2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 19 + HD3 PRO 19 OK 49 66 75 100 3.0-3.9 3.0=100 HB2 PRO 19 - HD3 PRO 19 far 0 60 0 - 3.9-4.0 HB3 PRO 81 - HD2 PRO 84 far 0 68 0 - 6.8-9.4 HB2 LEU 23 - HD3 PRO 19 far 0 54 0 - 7.4-7.9 HE3 LYS 68 - HD3 PRO 19 far 0 69 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 3526 from cnoeabs.peaks (1.95, 3.81, 50.77 ppm; 3.01 A): 2 out of 11 assignments used, quality = 1.00: * HG3 PRO 84 + HD2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 19 + HD3 PRO 19 OK 67 67 100 100 2.3-3.0 2.3=100 HB VAL 20 - HD3 PRO 19 far 0 67 0 - 4.1-5.8 HB3 GLU 22 - HD3 PRO 19 far 0 71 0 - 5.6-7.2 HB3 PRO 81 - HD2 PRO 84 far 0 81 0 - 6.8-9.4 HB2 LEU 76 - HD3 PRO 19 far 0 73 0 - 7.0-8.3 HG3 PRO 81 - HD2 PRO 84 far 0 60 0 - 8.4-10.9 HB3 GLU 22 - HD2 PRO 84 far 0 99 0 - 9.1-18.6 HB2 LEU 76 - HD2 PRO 84 far 0 100 0 - 9.3-14.9 HG3 PRO 84 - HD3 PRO 19 far 0 73 0 - 9.8-22.2 QE MET 48 - HD3 PRO 19 far 0 57 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3527 from cnoeabs.peaks (3.81, 3.81, 50.77 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 PRO 84 + HD2 PRO 84 OK 100 100 - 100 HD3 PRO 19 + HD3 PRO 19 OK 46 46 - 100 Peak 3528 from cnoeabs.peaks (3.67, 3.81, 50.77 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 84 + HD2 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 16 - HD3 PRO 19 far 0 72 0 - 4.9-8.0 HD3 PRO 84 - HD3 PRO 19 far 0 73 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 3529 from cnoeabs.peaks (4.37, 3.67, 50.77 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 84 + HD3 PRO 84 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3530 from cnoeabs.peaks (2.25, 3.67, 50.77 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 84 + HD3 PRO 84 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (1.85, 3.67, 50.77 ppm; 4.14 A increased from 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 84 + HD3 PRO 84 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 PRO 81 - HD3 PRO 84 far 0 99 0 - 6.4-9.8 HB2 GLU 22 - HD3 PRO 84 far 0 96 0 - 8.5-19.4 Violated in 0 structures by 0.00 A. Peak 3532 from cnoeabs.peaks (2.00, 3.67, 50.77 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 84 + HD3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 81 - HD3 PRO 84 far 0 68 0 - 6.2-9.3 HB3 PRO 19 - HD3 PRO 84 far 0 96 0 - 8.8-18.4 Violated in 0 structures by 0.00 A. Peak 3533 from cnoeabs.peaks (1.95, 3.67, 50.77 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 84 + HD3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 81 - HD3 PRO 84 far 0 81 0 - 6.2-9.3 HG3 PRO 81 - HD3 PRO 84 far 0 60 0 - 7.8-10.9 HB2 LEU 76 - HD3 PRO 84 far 0 100 0 - 7.8-14.7 HB3 GLU 22 - HD3 PRO 84 far 0 99 0 - 7.9-18.8 HB2 GLU 77 - HD3 PRO 84 far 0 97 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 3534 from cnoeabs.peaks (3.81, 3.67, 50.77 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 84 + HD3 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 19 - HD3 PRO 84 far 0 73 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 3535 from cnoeabs.peaks (3.67, 3.67, 50.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 84 + HD3 PRO 84 OK 100 100 - 100 Peak 3536 from cnoeabs.peaks (4.37, 4.37, 62.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 84 + HA PRO 84 OK 100 100 - 100 Peak 3537 from cnoeabs.peaks (2.25, 4.37, 62.94 ppm; 3.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 84 + HA PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3538 from cnoeabs.peaks (1.85, 4.37, 62.94 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 84 + HA PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 81 - HA PRO 84 far 0 99 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 3539 from cnoeabs.peaks (2.00, 4.37, 62.94 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 84 + HA PRO 84 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 81 - HA PRO 84 far 0 68 0 - 7.0-9.5 Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (1.95, 4.37, 62.94 ppm; 4.25 A increased from 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 84 + HA PRO 84 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 PRO 81 - HA PRO 84 far 0 81 0 - 7.0-9.5 HG3 PRO 81 - HA PRO 84 far 0 60 0 - 8.1-11.2 HB2 GLU 77 - HA PRO 84 far 0 97 0 - 8.7-14.3 HB2 LEU 76 - HA PRO 84 far 0 100 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3541 from cnoeabs.peaks (3.81, 4.37, 62.94 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 84 + HA PRO 84 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3542 from cnoeabs.peaks (3.67, 4.37, 62.94 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 84 + HA PRO 84 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3543 from cnoeabs.peaks (4.37, 2.25, 31.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 84 + HB2 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3544 from cnoeabs.peaks (2.25, 2.25, 31.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 84 + HB2 PRO 84 OK 100 100 - 100 HG3 MET 11 + HG3 MET 11 OK 85 85 - 100 Peak 3545 from cnoeabs.peaks (1.85, 2.25, 31.39 ppm; 2.64 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 84 + HB2 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 19 - HG3 MET 11 far 0 77 0 - 4.0-8.9 HB VAL 66 - HG3 MET 11 far 0 79 0 - 4.3-9.1 HG2 PRO 81 - HB2 PRO 84 far 0 99 0 - 9.1-11.4 HB2 GLU 22 - HG3 MET 11 far 0 79 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3546 from cnoeabs.peaks (2.00, 2.25, 31.39 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HG2 PRO 84 + HB2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 19 - HG3 MET 11 far 0 79 0 - 5.8-10.7 HB2 PRO 19 - HG3 MET 11 far 0 73 0 - 6.6-11.5 HB3 PRO 81 - HB2 PRO 84 far 0 68 0 - 8.7-11.5 HE3 LYS 68 - HG3 MET 11 far 0 82 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 3547 from cnoeabs.peaks (1.95, 2.25, 31.39 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: * HG3 PRO 84 + HB2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 19 - HG3 MET 11 far 0 80 0 - 5.4-9.9 HB VAL 20 - HG3 MET 11 far 0 80 0 - 7.6-12.4 HB3 PRO 81 - HB2 PRO 84 far 0 81 0 - 8.7-11.5 HB2 LEU 76 - HG3 MET 11 far 0 86 0 - 8.9-14.5 QE MET 48 - HG3 MET 11 far 0 69 0 - 9.4-14.3 HB2 GLU 77 - HG3 MET 11 far 0 81 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 3548 from cnoeabs.peaks (3.81, 2.25, 31.39 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 84 + HB2 PRO 84 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 19 - HG3 MET 11 far 9 57 15 - 4.4-8.6 HA ALA 67 - HG3 MET 11 far 0 74 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 3549 from cnoeabs.peaks (3.67, 2.25, 31.39 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 84 + HB2 PRO 84 OK 100 100 100 100 3.9-4.0 3.0=100 HA2 GLY 16 - HG3 MET 11 far 0 85 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 3550 from cnoeabs.peaks (4.37, 1.85, 31.39 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 84 + HB3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3551 from cnoeabs.peaks (2.25, 1.85, 31.39 ppm; 2.57 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 84 + HB3 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3552 from cnoeabs.peaks (1.85, 1.85, 31.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 84 + HB3 PRO 84 OK 100 100 - 100 Peak 3553 from cnoeabs.peaks (2.00, 1.85, 31.39 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 84 + HB3 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 81 - HB3 PRO 84 far 0 68 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 3554 from cnoeabs.peaks (1.95, 1.85, 31.39 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 84 + HB3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 81 - HB3 PRO 84 far 0 81 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 3555 from cnoeabs.peaks (3.81, 1.85, 31.39 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 84 + HB3 PRO 84 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3556 from cnoeabs.peaks (3.67, 1.85, 31.39 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 84 + HB3 PRO 84 OK 100 100 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3557 from cnoeabs.peaks (4.37, 2.00, 27.14 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 84 + HG2 PRO 84 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3558 from cnoeabs.peaks (2.25, 2.00, 27.14 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 84 + HG2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3559 from cnoeabs.peaks (1.85, 2.00, 27.14 ppm; 3.17 A increased from 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 84 + HG2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 81 - HG2 PRO 84 far 0 99 0 - 8.6-11.8 HB2 GLU 22 - HG2 PRO 84 far 0 96 0 - 9.8-21.7 Violated in 0 structures by 0.00 A. Peak 3560 from cnoeabs.peaks (2.00, 2.00, 27.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 84 + HG2 PRO 84 OK 100 100 - 100 Peak 3561 from cnoeabs.peaks (1.95, 2.00, 27.14 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 84 + HG2 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 81 - HG2 PRO 84 far 0 81 0 - 7.9-11.4 HB3 GLU 22 - HG2 PRO 84 far 0 99 0 - 8.8-21.1 HG3 PRO 81 - HG2 PRO 84 far 0 60 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3562 from cnoeabs.peaks (3.81, 2.00, 27.14 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 84 + HG2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3563 from cnoeabs.peaks (3.67, 2.00, 27.14 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 84 + HG2 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3564 from cnoeabs.peaks (4.37, 1.95, 27.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 84 + HG3 PRO 84 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 84 - HG3 PRO 81 far 0 60 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3565 from cnoeabs.peaks (2.25, 1.95, 27.14 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 84 + HG3 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3566 from cnoeabs.peaks (1.85, 1.95, 27.14 ppm; 2.69 A): 2 out of 5 assignments used, quality = 1.00: * HB3 PRO 84 + HG3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 81 + HG3 PRO 81 OK 58 58 100 100 1.8-1.8 1.8=100 HB3 LYS 78 - HG3 PRO 81 far 0 49 0 - 6.8-7.0 HG2 PRO 81 - HG3 PRO 84 far 0 99 0 - 8.5-11.7 HB2 GLU 22 - HG3 PRO 84 far 0 96 0 - 9.1-21.5 Violated in 0 structures by 0.00 A. Peak 3567 from cnoeabs.peaks (2.00, 1.95, 27.14 ppm; 2.40 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 84 + HG3 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 81 + HG3 PRO 81 OK 34 34 100 100 2.3-2.7 2.3=100 HB2 LYS 78 - HG3 PRO 81 far 0 60 0 - 7.3-7.4 HB3 PRO 81 - HG3 PRO 84 far 0 68 0 - 8.6-11.0 HB3 PRO 19 - HG3 PRO 84 far 0 96 0 - 9.4-19.7 HG2 PRO 84 - HG3 PRO 81 far 0 60 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3568 from cnoeabs.peaks (1.95, 1.95, 27.14 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 84 + HG3 PRO 84 OK 100 100 - 100 HG3 PRO 81 + HG3 PRO 81 OK 29 29 - 100 Peak 3569 from cnoeabs.peaks (3.81, 1.95, 27.14 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 84 + HG3 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 84 - HG3 PRO 81 far 0 60 0 - 8.4-10.9 HD3 PRO 19 - HG3 PRO 84 far 0 73 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 3570 from cnoeabs.peaks (3.67, 1.95, 27.14 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 84 + HG3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 84 - HG3 PRO 81 far 0 60 0 - 7.8-10.9 HA2 GLY 16 - HG3 PRO 84 far 0 100 0 - 9.5-22.9 Violated in 0 structures by 0.00 A. Peak 3571 from cnoeabs.peaks (8.31, 4.26, 54.82 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 85 + HA LEU 85 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 85 - HA LEU 87 far 0 82 0 - 6.2-9.1 H GLY 16 - HA LEU 85 far 0 87 0 - 8.3-21.0 H GLY 16 - HA LEU 87 far 0 65 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 3572 from cnoeabs.peaks (4.26, 4.26, 54.82 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA LEU 85 + HA LEU 85 OK 100 100 - 100 HA LEU 87 + HA LEU 87 OK 68 68 - 100 HA ASP 53 + HA ASP 53 OK 53 53 - 100 Peak 3573 from cnoeabs.peaks (1.51, 4.26, 54.82 ppm; 2.94 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LEU 85 + HA LEU 85 OK 100 100 100 100 2.2-3.0 3.0=93, 913/2.9=33...(29) HB3 LEU 87 + HA LEU 87 OK 63 63 100 99 2.3-3.0 3.0=94, 3.1/3655=25...(25) HG3 ARG 27 - HA ASP 53 far 0 76 0 - 5.1-5.7 HB2 LEU 85 - HA LEU 87 far 0 82 0 - 5.2-7.7 HB3 LEU 87 - HA LEU 85 far 0 85 0 - 5.5-8.5 HG LEU 30 - HA ASP 53 far 0 43 0 - 7.1-7.7 HD2 LYS 56 - HA ASP 53 far 0 59 0 - 7.6-9.0 HG3 ARG 27 - HA LEU 87 far 0 80 0 - 7.7-26.0 HD2 LYS 17 - HA LEU 87 far 0 81 0 - 7.9-30.5 HG3 ARG 27 - HA LEU 85 far 0 100 0 - 8.0-21.2 HB3 LYS 26 - HA LEU 85 far 0 100 0 - 8.0-20.3 HD3 LYS 17 - HA LEU 87 far 0 81 0 - 9.5-30.8 HB3 LYS 26 - HA LEU 87 far 0 80 0 - 9.6-25.6 QB ALA 72 - HA LEU 85 far 0 83 0 - 9.8-19.6 HB3 LYS 26 - HA ASP 53 far 0 76 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 3574 from cnoeabs.peaks (1.59, 4.26, 54.82 ppm; 2.98 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LEU 85 + HA LEU 85 OK 100 100 100 100 2.2-3.0 3.0=97, 1.8/3573=42...(26) HB2 LEU 87 + HA LEU 87 OK 78 78 100 100 2.2-3.0 3.0=98, 3626/2.9=28...(24) HG LEU 87 + HA LEU 87 OK 33 63 55 94 2.2-3.7 3.7=54, 2.1/3655=35...(16) HG LEU 85 + HA LEU 85 OK 31 93 35 95 2.4-4.3 3.7=54, 3.0/3573=29...(18) HD3 LYS 14 - HA LEU 85 far 5 99 5 - 3.3-16.8 HG LEU 87 - HA LEU 85 far 0 85 0 - 3.6-9.7 HB2 LEU 87 - HA LEU 85 far 0 99 0 - 4.1-8.2 HD2 LYS 14 - HA LEU 85 far 0 99 0 - 4.2-18.2 HB3 LEU 85 - HA LEU 87 far 0 82 0 - 5.6-8.4 HG LEU 85 - HA LEU 87 far 0 71 0 - 5.6-9.8 HD3 LYS 14 - HA LEU 87 far 0 78 0 - 6.9-21.4 HD2 LYS 14 - HA LEU 87 far 0 79 0 - 7.0-22.9 HG LEU 73 - HA LEU 85 far 0 63 0 - 8.0-20.0 HB2 LEU 12 - HA LEU 87 far 0 78 0 - 8.4-26.6 HB2 LEU 12 - HA LEU 85 far 0 99 0 - 8.5-23.2 HG LEU 23 - HA ASP 53 far 0 57 0 - 9.1-9.6 HG LEU 73 - HA LEU 87 far 0 44 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3575 from cnoeabs.peaks (1.60, 4.26, 54.82 ppm; 2.98 A): 4 out of 17 assignments used, quality = 0.99: HB3 LEU 85 + HA LEU 85 OK 93 93 100 100 2.2-3.0 3.0=97, 1.8/3573=42...(26) HB2 LEU 87 + HA LEU 87 OK 80 80 100 100 2.2-3.0 3.0=98, 3626/2.9=28...(24) HG LEU 87 + HA LEU 87 OK 42 80 55 94 2.2-3.7 3.7=54, 2.1/3655=35...(16) * HG LEU 85 + HA LEU 85 OK 33 100 35 95 2.4-4.3 3.7=54, 3.0/3573=29...(18) HD3 LYS 14 - HA LEU 85 far 4 78 5 - 3.3-16.8 HG LEU 87 - HA LEU 85 far 0 100 0 - 3.6-9.7 HB2 LEU 87 - HA LEU 85 far 0 99 0 - 4.1-8.2 HD2 LYS 14 - HA LEU 85 far 0 81 0 - 4.2-18.2 HB3 LEU 85 - HA LEU 87 far 0 71 0 - 5.6-8.4 HG LEU 85 - HA LEU 87 far 0 82 0 - 5.6-9.8 HD3 LYS 14 - HA LEU 87 far 0 57 0 - 6.9-21.4 HD2 LYS 14 - HA LEU 87 far 0 59 0 - 7.0-22.9 HG LEU 73 - HA LEU 85 far 0 93 0 - 8.0-20.0 HB2 LEU 12 - HA LEU 87 far 0 80 0 - 8.4-26.6 HB2 LEU 12 - HA LEU 85 far 0 99 0 - 8.5-23.2 HG LEU 23 - HA ASP 53 far 0 75 0 - 9.1-9.6 HG LEU 73 - HA LEU 87 far 0 71 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3576 from cnoeabs.peaks (0.89, 4.26, 54.82 ppm; 3.60 A increased from 3.20 A): 2 out of 13 assignments used, quality = 1.00: * QD1 LEU 85 + HA LEU 85 OK 100 100 100 100 2.1-3.6 4.0=75, 3.1/3573=40...(24) QD1 LEU 87 + HA LEU 87 OK 81 81 100 99 2.0-4.1 4.1=68, 2.1/3655=48...(21) QD1 LEU 87 - HA LEU 85 poor 20 100 20 - 2.6-8.7 QD2 LEU 30 - HA ASP 53 far 0 55 0 - 4.6-5.1 QD1 LEU 85 - HA LEU 87 far 0 82 0 - 6.3-8.7 HD3 LYS 26 - HA LEU 85 far 0 99 0 - 6.3-21.2 QD1 LEU 76 - HA LEU 85 far 0 98 0 - 7.1-16.4 QB ALA 75 - HA ASP 53 far 0 55 0 - 7.2-7.6 HB3 LEU 30 - HA ASP 53 far 0 74 0 - 7.8-8.9 QD2 LEU 23 - HA ASP 53 far 0 51 0 - 8.0-8.6 HD3 LYS 26 - HA LEU 87 far 0 78 0 - 8.7-26.6 QD2 LEU 30 - HA LEU 87 far 0 59 0 - 9.9-22.9 QB ALA 75 - HA LEU 85 far 0 81 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3577 from cnoeabs.peaks (0.84, 4.26, 54.82 ppm; 2.91 A): 2 out of 9 assignments used, quality = 0.90: QD2 LEU 87 + HA LEU 87 OK 73 79 100 92 2.0-3.2 3607=54, 4.8/415=18...(19) * QD2 LEU 85 + HA LEU 85 OK 61 100 65 94 1.9-4.1 3607=44, 3.1/3573=27...(22) QD2 LEU 87 - HA LEU 85 far 15 99 15 - 2.8-8.4 QD2 LEU 85 - HA LEU 87 far 0 82 0 - 3.9-8.2 QD2 LEU 73 - HA LEU 85 far 0 100 0 - 4.8-14.7 HD2 LYS 26 - HA LEU 85 far 0 95 0 - 5.5-20.9 QD2 LEU 73 - HA LEU 87 far 0 81 0 - 6.7-18.3 HD2 LYS 26 - HA LEU 87 far 0 73 0 - 8.0-26.5 QD2 LEU 87 - HA ASP 53 far 0 75 0 - 9.8-24.2 Violated in 3 structures by 0.01 A. Peak 3578 from cnoeabs.peaks (8.31, 1.51, 42.21 ppm; 3.96 A increased from 3.73 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 85 + HB2 LEU 85 OK 100 100 100 100 3.0-4.0 913=100, 3585/1.8=79...(18) H LEU 85 - HB3 LEU 87 far 0 84 0 - 6.5-9.7 H GLY 16 - HB3 LEU 87 far 0 67 0 - 7.9-24.1 H TYR 70 - HB3 LEU 87 far 0 48 0 - 9.9-27.9 Violated in 3 structures by 0.00 A. Peak 3579 from cnoeabs.peaks (4.26, 1.51, 42.21 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 85 + HB2 LEU 85 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 87 + HB3 LEU 87 OK 70 70 100 100 2.3-3.0 3.0=100 HA ALA 89 - HB3 LEU 87 far 0 81 0 - 4.3-8.5 HA LEU 87 - HB2 LEU 85 far 0 90 0 - 5.2-7.7 HA LEU 85 - HB3 LEU 87 far 0 84 0 - 5.5-8.5 HA ALA 89 - HB2 LEU 85 far 0 99 0 - 6.8-13.4 HA LYS 78 - HB2 LEU 85 far 0 100 0 - 8.4-17.1 Violated in 0 structures by 0.00 A. Peak 3580 from cnoeabs.peaks (1.51, 1.51, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 85 + HB2 LEU 85 OK 100 100 - 100 HB3 LEU 87 + HB3 LEU 87 OK 65 65 - 100 Peak 3581 from cnoeabs.peaks (1.59, 1.51, 42.21 ppm; 2.40 A): 4 out of 16 assignments used, quality = 1.00: * HB3 LEU 85 + HB2 LEU 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 87 + HB3 LEU 87 OK 81 81 100 100 1.8-1.8 1.8=100 HG LEU 85 + HB2 LEU 85 OK 75 93 95 84 2.3-3.0 3.0=53, 3.7/3573=14...(23) HG LEU 87 + HB3 LEU 87 OK 44 65 80 85 2.3-3.0 3.0=52, 4.9/417=9...(23) HG LEU 87 - HB2 LEU 85 far 0 85 0 - 3.5-8.6 HB2 LEU 87 - HB2 LEU 85 far 0 99 0 - 3.8-9.1 HB3 LEU 85 - HB3 LEU 87 far 0 84 0 - 5.2-9.1 HG LEU 85 - HB3 LEU 87 far 0 73 0 - 5.2-10.5 HD3 LYS 14 - HB2 LEU 85 far 0 99 0 - 5.9-19.1 HD2 LYS 14 - HB3 LEU 87 far 0 81 0 - 6.2-24.3 HD3 LYS 14 - HB3 LEU 87 far 0 81 0 - 6.4-22.9 HD2 LYS 14 - HB2 LEU 85 far 0 99 0 - 6.7-20.5 HB2 LEU 12 - HB3 LEU 87 far 0 81 0 - 7.1-25.5 HG LEU 73 - HB2 LEU 85 far 0 63 0 - 7.3-22.4 HG LEU 73 - HB3 LEU 87 far 0 46 0 - 7.9-23.9 HB2 LEU 12 - HB2 LEU 85 far 0 99 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 3582 from cnoeabs.peaks (1.60, 1.51, 42.21 ppm; 2.40 A): 4 out of 16 assignments used, quality = 1.00: HB3 LEU 85 + HB2 LEU 85 OK 93 93 100 100 1.8-1.8 1.8=100 HB2 LEU 87 + HB3 LEU 87 OK 82 82 100 100 1.8-1.8 1.8=100 * HG LEU 85 + HB2 LEU 85 OK 80 100 95 84 2.3-3.0 3.0=53, 3.7/3573=14...(23) HG LEU 87 + HB3 LEU 87 OK 56 83 80 85 2.3-3.0 3.0=52, 3640/3.9=9...(23) HG LEU 87 - HB2 LEU 85 far 0 100 0 - 3.5-8.6 HB2 LEU 87 - HB2 LEU 85 far 0 99 0 - 3.8-9.1 HB3 LEU 85 - HB3 LEU 87 far 0 73 0 - 5.2-9.1 HG LEU 85 - HB3 LEU 87 far 0 84 0 - 5.2-10.5 HD3 LYS 14 - HB2 LEU 85 far 0 78 0 - 5.9-19.1 HD2 LYS 14 - HB3 LEU 87 far 0 61 0 - 6.2-24.3 HD3 LYS 14 - HB3 LEU 87 far 0 59 0 - 6.4-22.9 HD2 LYS 14 - HB2 LEU 85 far 0 81 0 - 6.7-20.5 HB2 LEU 12 - HB3 LEU 87 far 0 82 0 - 7.1-25.5 HG LEU 73 - HB2 LEU 85 far 0 93 0 - 7.3-22.4 HG LEU 73 - HB3 LEU 87 far 0 73 0 - 7.9-23.9 HB2 LEU 12 - HB2 LEU 85 far 0 99 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 3583 from cnoeabs.peaks (0.89, 1.51, 42.21 ppm; 3.37 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 85 + HB2 LEU 85 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 83 83 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 85 poor 6 100 25 23 3.3-8.3 409/406=11, 4.7/924=7...(5) HD3 LYS 26 - HB2 LEU 85 far 0 99 0 - 5.3-22.7 QD1 LEU 85 - HB3 LEU 87 far 0 84 0 - 5.7-8.9 HD3 LYS 26 - HB3 LEU 87 far 0 81 0 - 6.8-25.6 QD1 LEU 76 - HB2 LEU 85 far 0 98 0 - 6.8-18.0 QD2 LEU 30 - HB2 LEU 85 far 0 81 0 - 8.7-21.7 QD1 LEU 76 - HB3 LEU 87 far 0 80 0 - 9.3-18.9 QB ALA 75 - HB2 LEU 85 far 0 81 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 3584 from cnoeabs.peaks (0.84, 1.51, 42.21 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 85 + HB2 LEU 85 OK 100 100 100 100 2.1-3.1 3.1=100 QD2 LEU 87 + HB3 LEU 87 OK 81 81 100 100 2.0-3.2 3.1=100 QD2 LEU 87 - HB2 LEU 85 far 15 99 15 - 3.1-8.0 QD2 LEU 85 - HB3 LEU 87 far 8 84 10 - 3.4-8.4 QD2 LEU 73 - HB2 LEU 85 far 5 100 5 - 4.2-16.6 HD2 LYS 26 - HB2 LEU 85 far 5 95 5 - 4.2-23.1 QD2 LEU 73 - HB3 LEU 87 far 0 83 0 - 5.6-18.9 HD2 LYS 26 - HB3 LEU 87 far 0 75 0 - 7.4-25.6 Violated in 0 structures by 0.00 A. Peak 3585 from cnoeabs.peaks (8.31, 1.59, 42.21 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 85 + HB3 LEU 85 OK 100 100 100 100 2.3-3.9 4.0=86, 913/1.8=72...(22) H LEU 85 - HB2 LEU 87 far 0 98 0 - 4.8-10.0 H GLY 16 - HB2 LEU 87 far 0 83 0 - 7.9-25.4 H TYR 70 - HB2 LEU 87 far 0 61 0 - 9.6-28.6 Violated in 1 structures by 0.00 A. Peak 3586 from cnoeabs.peaks (4.26, 1.59, 42.21 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 85 + HB3 LEU 85 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 87 + HB2 LEU 87 OK 86 86 100 100 2.2-3.0 3.0=100 HA LEU 85 - HB2 LEU 87 far 0 98 0 - 4.1-8.2 HA ALA 89 - HB2 LEU 87 far 0 96 0 - 5.5-8.9 HA LEU 87 - HB3 LEU 85 far 0 90 0 - 5.6-8.4 HA ALA 89 - HB3 LEU 85 far 0 99 0 - 7.7-13.9 HA LYS 78 - HB3 LEU 85 far 0 100 0 - 7.8-16.0 Violated in 0 structures by 0.00 A. Peak 3587 from cnoeabs.peaks (1.51, 1.59, 42.21 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 85 + HB3 LEU 85 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 + HB2 LEU 87 OK 81 81 100 100 1.8-1.8 1.8=100 HB2 LEU 85 - HB2 LEU 87 far 0 98 0 - 3.8-9.1 HB3 LEU 87 - HB3 LEU 85 far 0 85 0 - 5.2-9.1 HB3 LYS 26 - HB3 LEU 85 far 0 100 0 - 5.7-22.5 HG3 ARG 27 - HB3 LEU 85 far 0 100 0 - 6.2-23.7 HD2 LYS 17 - HB2 LEU 87 far 0 97 0 - 7.5-28.3 HD2 LYS 17 - HB3 LEU 85 far 0 100 0 - 8.5-26.2 HD3 LYS 17 - HB2 LEU 87 far 0 97 0 - 8.9-28.4 QB ALA 72 - HB3 LEU 85 far 0 83 0 - 9.7-19.7 QB ALA 72 - HB2 LEU 87 far 0 78 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 3588 from cnoeabs.peaks (1.59, 1.59, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 85 + HB3 LEU 85 OK 100 100 - 100 HB2 LEU 87 + HB2 LEU 87 OK 96 96 - 100 Peak 3589 from cnoeabs.peaks (1.60, 1.59, 42.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + HB2 LEU 87 OK 97 97 - 100 HB3 LEU 85 + HB3 LEU 85 OK 93 93 - 100 Reference assignment not found: HG LEU 85 - HB3 LEU 85 Peak 3590 from cnoeabs.peaks (0.89, 1.59, 42.21 ppm; 3.30 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 85 + HB3 LEU 85 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 + HB2 LEU 87 OK 98 98 100 100 2.0-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 85 far 0 100 0 - 3.9-9.6 QD1 LEU 85 - HB2 LEU 87 far 0 98 0 - 4.4-9.9 HD3 LYS 26 - HB3 LEU 85 far 0 99 0 - 6.1-23.0 QD1 LEU 76 - HB3 LEU 85 far 0 98 0 - 6.7-16.6 HD3 LYS 26 - HB2 LEU 87 far 0 96 0 - 7.9-24.2 QD1 LEU 76 - HB2 LEU 87 far 0 95 0 - 8.4-17.8 QD2 LEU 30 - HB3 LEU 85 far 0 81 0 - 8.6-21.9 QB ALA 75 - HB3 LEU 85 far 0 81 0 - 8.7-17.6 QD2 LEU 23 - HB3 LEU 85 far 0 76 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 3591 from cnoeabs.peaks (0.84, 1.59, 42.21 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 85 + HB3 LEU 85 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 87 + HB2 LEU 87 OK 96 96 100 100 2.1-3.2 3.1=100 QD2 LEU 87 - HB3 LEU 85 far 5 99 5 - 3.9-9.1 QD2 LEU 85 - HB2 LEU 87 lone 4 98 25 18 2.1-8.7 927/3.9=13, 410/4121=3 QD2 LEU 73 - HB2 LEU 87 far 0 98 0 - 4.9-19.7 QD2 LEU 73 - HB3 LEU 85 far 0 100 0 - 4.9-15.8 HD2 LYS 26 - HB3 LEU 85 far 0 95 0 - 5.2-23.0 HD2 LYS 26 - HB2 LEU 87 far 0 91 0 - 7.6-24.0 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (8.31, 1.60, 26.77 ppm; 4.50 A increased from 4.00 A): 2 out of 8 assignments used, quality = 1.00: * H LEU 85 + HG LEU 85 OK 100 100 100 100 1.8-4.7 3585/3.0=76, 913/3.0=75...(21) H TYR 70 + HG LEU 73 OK 50 55 90 100 4.6-5.6 3.0/6137=59, ~5713=49...(12) H LEU 85 - HG LEU 87 far 5 100 5 - 5.0-11.2 H GLY 16 - HG LEU 87 far 0 86 0 - 7.2-23.7 H GLY 16 - HG LEU 73 far 0 76 0 - 8.0-12.9 H ALA 60 - HG LEU 73 far 0 92 0 - 8.2-9.5 H GLY 16 - HG LEU 85 far 0 87 0 - 8.8-24.4 H TYR 70 - HG LEU 87 far 0 64 0 - 8.9-27.8 Violated in 0 structures by 0.00 A. Peak 3593 from cnoeabs.peaks (4.26, 1.60, 26.77 ppm; 3.92 A): 2 out of 13 assignments used, quality = 1.00: * HA LEU 85 + HG LEU 85 OK 100 100 100 100 2.4-4.3 3.7=100 HA LEU 87 + HG LEU 87 OK 89 89 100 100 2.2-3.7 3.7=100 HA LEU 85 - HG LEU 87 far 15 100 15 - 3.6-9.7 HA VAL 52 - HG LEU 23 far 0 94 0 - 5.5-5.9 HA LEU 87 - HG LEU 85 far 0 90 0 - 5.6-9.8 HA ALA 89 - HG LEU 85 far 0 99 0 - 6.0-15.7 HA ALA 89 - HG LEU 87 far 0 98 0 - 6.5-9.9 HA LEU 85 - HG LEU 73 far 0 93 0 - 8.0-20.0 HA ALA 89 - HG LEU 73 far 0 90 0 - 8.7-25.5 HA LYS 78 - HG LEU 87 far 0 99 0 - 8.9-22.3 HA LYS 78 - HG LEU 85 far 0 100 0 - 9.1-16.3 HA ASP 53 - HG LEU 23 far 0 76 0 - 9.1-9.6 HA LEU 87 - HG LEU 73 far 0 79 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3594 from cnoeabs.peaks (1.51, 1.60, 26.77 ppm; 2.68 A increased from 2.52 A): 2 out of 23 assignments used, quality = 0.99: * HB2 LEU 85 + HG LEU 85 OK 95 100 100 95 2.3-3.0 3.0=74, 3573/3.7=18...(28) HB3 LEU 87 + HG LEU 87 OK 79 84 100 94 2.3-3.0 3.0=73, 3.9/3640=12...(26) HB2 LEU 85 - HG LEU 87 far 0 100 0 - 3.5-8.6 QB ALA 72 - HG LEU 73 far 0 72 0 - 3.7-6.1 QB ALA 72 - HG LEU 23 far 0 81 0 - 3.9-4.1 HB3 LYS 26 - HG LEU 23 far 0 99 0 - 4.1-4.5 HG LEU 30 - HG LEU 23 far 0 64 0 - 4.2-4.5 HB3 LYS 26 - HG LEU 85 far 0 100 0 - 4.5-21.9 HB3 LEU 87 - HG LEU 85 far 0 85 0 - 5.2-10.5 HG3 ARG 27 - HG LEU 23 far 0 99 0 - 5.4-6.2 QB ALA 71 - HG LEU 73 far 0 90 0 - 6.1-7.1 HD2 LYS 17 - HG LEU 87 far 0 99 0 - 6.7-27.4 HG3 ARG 27 - HG LEU 85 far 0 100 0 - 6.7-22.2 HB2 LEU 85 - HG LEU 73 far 0 93 0 - 7.3-22.4 QB ALA 71 - HG LEU 23 far 0 98 0 - 7.4-7.8 QB ALA 72 - HG LEU 85 far 0 83 0 - 7.7-21.0 HG3 ARG 27 - HG LEU 87 far 0 99 0 - 7.8-24.3 HB3 LEU 87 - HG LEU 73 far 0 74 0 - 7.9-23.9 HD2 LYS 17 - HG LEU 85 far 0 100 0 - 8.3-27.1 HD3 LYS 17 - HG LEU 87 far 0 99 0 - 8.3-27.7 HB3 LYS 26 - HG LEU 87 far 0 99 0 - 8.5-23.3 QB ALA 72 - HG LEU 87 far 0 81 0 - 8.9-20.6 HD3 LYS 17 - HG LEU 23 far 0 99 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3595 from cnoeabs.peaks (1.59, 1.60, 26.77 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG LEU 85 + HG LEU 85 OK 93 93 - 100 HG LEU 87 + HG LEU 87 OK 84 84 - 100 HG LEU 23 + HG LEU 23 OK 81 81 - 100 HG LEU 73 + HG LEU 73 OK 53 53 - 100 Reference assignment not found: HB3 LEU 85 - HG LEU 85 Peak 3596 from cnoeabs.peaks (1.60, 1.60, 26.77 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 85 + HG LEU 85 OK 100 100 - 100 HG LEU 87 + HG LEU 87 OK 99 99 - 100 HG LEU 23 + HG LEU 23 OK 98 98 - 100 HG LEU 73 + HG LEU 73 OK 82 82 - 100 Peak 3597 from cnoeabs.peaks (0.89, 1.60, 26.77 ppm; 3.01 A): 4 out of 25 assignments used, quality = 1.00: * QD1 LEU 85 + HG LEU 85 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 87 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 23 + HG LEU 23 OK 74 74 100 100 2.1-2.1 2.1=100 QD2 LEU 30 + HG LEU 23 OK 55 79 90 78 2.4-3.7 2.1/6079=49, 1916/2.1=15...(8) QD1 LEU 87 - HG LEU 85 far 5 100 5 - 3.6-9.9 QB ALA 75 - HG LEU 23 far 0 79 0 - 3.7-4.3 QD1 LEU 76 - HG LEU 73 far 0 89 0 - 3.8-5.5 HB3 LEU 30 - HG LEU 23 far 0 97 0 - 4.2-4.9 QD1 LEU 76 - HG LEU 23 far 0 97 0 - 4.4-4.7 QD1 LEU 85 - HG LEU 87 far 0 100 0 - 4.7-8.9 HD3 LYS 26 - HG LEU 85 far 0 99 0 - 4.8-22.9 QD1 LEU 76 - HG LEU 85 far 0 98 0 - 4.8-17.8 QD2 LEU 23 - HG LEU 73 far 0 65 0 - 5.9-7.7 QD1 LEU 87 - HG LEU 73 far 0 92 0 - 5.9-21.6 QD1 LEU 85 - HG LEU 73 far 0 93 0 - 6.5-17.5 QB ALA 75 - HG LEU 73 far 0 69 0 - 6.6-7.5 HD3 LYS 26 - HG LEU 87 far 0 98 0 - 6.6-24.0 HD3 LYS 26 - HG LEU 23 far 0 97 0 - 7.3-7.8 QD1 LEU 76 - HG LEU 87 far 0 97 0 - 7.6-17.7 QD1 LEU 85 - HG LEU 23 far 0 99 0 - 8.2-19.0 QD2 LEU 30 - HG LEU 85 far 0 81 0 - 8.3-20.7 QB ALA 75 - HG LEU 85 far 0 81 0 - 8.4-17.1 QD2 LEU 23 - HG LEU 85 far 0 76 0 - 8.9-19.9 QD2 LEU 30 - HG LEU 73 far 0 69 0 - 9.6-11.2 QD2 LEU 30 - HG LEU 87 far 0 79 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3598 from cnoeabs.peaks (0.84, 1.60, 26.77 ppm; 2.90 A): 3 out of 14 assignments used, quality = 1.00: * QD2 LEU 85 + HG LEU 85 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 87 OK 98 98 100 100 2.1-2.1 2.1=100 QD2 LEU 73 + HG LEU 73 OK 92 92 100 100 2.1-2.1 2.1=100 QD2 LEU 85 - HG LEU 87 far 10 100 10 - 2.0-8.1 QD2 LEU 73 - HG LEU 85 far 5 100 5 - 2.8-17.0 QD2 LEU 87 - HG LEU 85 far 5 99 5 - 3.1-9.9 HD2 LYS 26 - HG LEU 85 far 5 95 5 - 3.1-22.7 QD2 LEU 73 - HG LEU 87 far 0 99 0 - 3.8-19.0 QD2 LEU 85 - HG LEU 73 far 0 93 0 - 5.3-19.5 HD2 LYS 26 - HG LEU 87 far 0 93 0 - 6.3-24.2 QD2 LEU 87 - HG LEU 73 far 0 90 0 - 6.7-21.4 HD2 LYS 26 - HG LEU 23 far 0 93 0 - 7.5-7.8 QD2 LEU 73 - HG LEU 23 far 0 99 0 - 7.7-8.7 QD2 LEU 85 - HG LEU 23 far 0 99 0 - 8.0-20.6 Violated in 0 structures by 0.00 A. Peak 3599 from cnoeabs.peaks (8.31, 0.89, 24.73 ppm; 5.30 A): 1 out of 5 assignments used, quality = 1.00: * H LEU 85 + QD1 LEU 85 OK 100 100 100 100 1.8-2.9 4.7=100 H LEU 85 - QD1 LEU 87 poor 9 100 25 36 4.2-10.1 1013/409=25, 916=7...(4) H GLY 16 - QD1 LEU 87 far 4 86 5 - 4.3-20.9 H GLY 16 - QD1 LEU 85 far 0 87 0 - 7.4-18.7 H TYR 70 - QD1 LEU 87 far 0 65 0 - 9.0-24.8 Violated in 0 structures by 0.00 A. Peak 3600 from cnoeabs.peaks (4.26, 0.89, 24.73 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 85 + QD1 LEU 85 OK 100 100 100 100 2.1-3.6 4.0=89, 3573/3.1=44...(24) HA LEU 87 + QD1 LEU 87 OK 90 90 100 100 2.0-4.1 4.1=81, 3607/2.1=49...(21) HA LEU 85 - QD1 LEU 87 poor 9 100 30 30 2.6-8.7 405/409=19, 3619/4.7=9...(4) HA ALA 89 - QD1 LEU 87 far 0 99 0 - 5.6-9.3 HA LEU 87 - QD1 LEU 85 far 0 90 0 - 6.3-8.7 HA ALA 89 - QD1 LEU 85 far 0 99 0 - 6.7-13.2 HA LYS 78 - QD1 LEU 87 far 0 100 0 - 7.7-19.1 HA LYS 78 - QD1 LEU 85 far 0 100 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 3601 from cnoeabs.peaks (1.51, 0.89, 24.73 ppm; 3.39 A): 2 out of 15 assignments used, quality = 1.00: * HB2 LEU 85 + QD1 LEU 85 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 87 + QD1 LEU 87 OK 84 84 100 100 2.1-3.2 3.1=100 HB2 LEU 85 - QD1 LEU 87 poor 6 100 25 24 3.3-8.3 406/409=11, 924/4.7=8...(5) HD2 LYS 17 - QD1 LEU 87 far 5 100 5 - 4.0-22.1 HB3 LYS 26 - QD1 LEU 85 far 0 100 0 - 4.6-18.0 HD3 LYS 17 - QD1 LEU 87 far 0 100 0 - 5.2-22.2 HB3 LEU 87 - QD1 LEU 85 far 0 85 0 - 5.7-8.9 HG3 ARG 27 - QD1 LEU 85 far 0 100 0 - 6.8-18.2 HB3 LYS 26 - QD1 LEU 87 far 0 99 0 - 7.0-18.4 QB ALA 72 - QD1 LEU 85 far 0 83 0 - 7.3-16.3 QB ALA 72 - QD1 LEU 87 far 0 82 0 - 8.0-16.7 HG3 ARG 27 - QD1 LEU 87 far 0 99 0 - 8.3-19.0 HD2 LYS 17 - QD1 LEU 85 far 0 100 0 - 8.3-20.6 HD3 LYS 17 - QD1 LEU 85 far 0 100 0 - 9.7-21.5 QB ALA 71 - QD1 LEU 87 far 0 99 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 3602 from cnoeabs.peaks (1.59, 0.89, 24.73 ppm; 3.02 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LEU 85 + QD1 LEU 85 OK 99 100 100 99 2.1-3.2 3.1=93, 3585/4.7=21...(26) HB2 LEU 87 + QD1 LEU 87 OK 97 98 100 99 2.0-3.2 3.1=90, ~3643=20...(27) HG LEU 85 + QD1 LEU 85 OK 93 93 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD1 LEU 87 OK 84 84 100 100 2.1-2.1 2.1=100 HD2 LYS 14 - QD1 LEU 87 far 5 99 5 - 3.4-18.2 HG LEU 85 - QD1 LEU 87 far 5 93 5 - 3.6-9.9 HD3 LYS 14 - QD1 LEU 87 far 0 98 0 - 3.8-17.6 HB3 LEU 85 - QD1 LEU 87 far 0 100 0 - 3.9-9.6 HB2 LEU 12 - QD1 LEU 87 far 0 98 0 - 4.1-22.5 HD3 LYS 14 - QD1 LEU 85 far 0 99 0 - 4.1-15.1 HB2 LEU 87 - QD1 LEU 85 far 0 99 0 - 4.4-9.9 HG LEU 87 - QD1 LEU 85 far 0 85 0 - 4.7-8.9 HD2 LYS 14 - QD1 LEU 85 far 0 99 0 - 5.0-16.5 HG LEU 73 - QD1 LEU 87 far 0 62 0 - 5.9-21.6 HG LEU 73 - QD1 LEU 85 far 0 63 0 - 6.5-17.5 HB2 LEU 12 - QD1 LEU 85 far 0 99 0 - 7.7-19.8 HG LEU 23 - QD1 LEU 85 far 0 83 0 - 8.2-19.0 Violated in 0 structures by 0.00 A. Peak 3603 from cnoeabs.peaks (1.60, 0.89, 24.73 ppm; 3.02 A): 4 out of 17 assignments used, quality = 1.00: * HG LEU 85 + QD1 LEU 85 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QD1 LEU 87 OK 98 99 100 99 2.0-3.2 3.1=90, ~3643=20...(27) HB3 LEU 85 + QD1 LEU 85 OK 93 93 100 99 2.1-3.2 3.1=93, 3.0/3576=21...(26) HG LEU 85 - QD1 LEU 87 far 5 100 5 - 3.6-9.9 HD2 LYS 14 - QD1 LEU 87 far 4 80 5 - 3.4-18.2 HD3 LYS 14 - QD1 LEU 87 far 0 78 0 - 3.8-17.6 HB3 LEU 85 - QD1 LEU 87 far 0 93 0 - 3.9-9.6 HB2 LEU 12 - QD1 LEU 87 far 0 99 0 - 4.1-22.5 HD3 LYS 14 - QD1 LEU 85 far 0 78 0 - 4.1-15.1 HB2 LEU 87 - QD1 LEU 85 far 0 99 0 - 4.4-9.9 HG LEU 87 - QD1 LEU 85 far 0 100 0 - 4.7-8.9 HD2 LYS 14 - QD1 LEU 85 far 0 81 0 - 5.0-16.5 HG LEU 73 - QD1 LEU 87 far 0 93 0 - 5.9-21.6 HG LEU 73 - QD1 LEU 85 far 0 93 0 - 6.5-17.5 HB2 LEU 12 - QD1 LEU 85 far 0 99 0 - 7.7-19.8 HG LEU 23 - QD1 LEU 85 far 0 99 0 - 8.2-19.0 Violated in 0 structures by 0.00 A. Peak 3604 from cnoeabs.peaks (0.89, 0.89, 24.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 85 + QD1 LEU 85 OK 100 100 - 100 QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 3605 from cnoeabs.peaks (0.84, 0.89, 24.73 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 85 + QD1 LEU 85 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 85 - QD1 LEU 87 far 10 100 10 - 2.4-7.1 HD2 LYS 26 - QD1 LEU 85 far 0 95 0 - 3.3-18.2 QD2 LEU 73 - QD1 LEU 87 far 0 100 0 - 3.4-17.0 QD2 LEU 73 - QD1 LEU 85 far 0 100 0 - 3.7-12.9 HD2 LYS 26 - QD1 LEU 87 far 0 94 0 - 4.0-19.2 QD2 LEU 87 - QD1 LEU 85 far 0 99 0 - 4.1-8.9 Violated in 0 structures by 0.00 A. Peak 3606 from cnoeabs.peaks (8.31, 0.84, 23.25 ppm; 4.47 A increased from 4.21 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 85 + QD2 LEU 85 OK 100 100 100 100 1.8-4.3 4.7=88, 3585/3.1=73...(16) H LEU 85 - QD2 LEU 87 far 5 94 5 - 2.4-10.0 H GLY 16 - QD2 LEU 87 far 0 77 0 - 5.4-21.6 H GLY 16 - QD2 LEU 85 far 0 87 0 - 7.6-20.6 H ALA 60 - QD2 LEU 87 far 0 94 0 - 7.9-27.1 H TYR 70 - QD2 LEU 87 far 0 57 0 - 8.5-24.4 H TYR 70 - QD2 LEU 85 far 0 65 0 - 9.0-23.8 Violated in 0 structures by 0.00 A. Peak 3607 from cnoeabs.peaks (4.26, 0.84, 23.25 ppm; 2.93 A): 2 out of 9 assignments used, quality = 0.90: HA LEU 87 + QD2 LEU 87 OK 75 81 100 93 2.0-3.2 3577=54, 3576/2.1=20...(19) * HA LEU 85 + QD2 LEU 85 OK 62 100 65 95 1.9-4.1 3577=46, 3573/3.1=27...(22) HA LEU 85 - QD2 LEU 87 far 14 94 15 - 2.8-8.4 HA LEU 87 - QD2 LEU 85 far 0 90 0 - 3.9-8.2 HA ALA 89 - QD2 LEU 85 far 0 99 0 - 4.6-12.3 HA ALA 89 - QD2 LEU 87 far 0 91 0 - 5.6-8.5 HA LYS 78 - QD2 LEU 85 far 0 100 0 - 7.1-15.0 HA LYS 78 - QD2 LEU 87 far 0 93 0 - 7.8-18.1 HA ASP 53 - QD2 LEU 87 far 0 69 0 - 9.8-24.2 Violated in 3 structures by 0.01 A. Peak 3608 from cnoeabs.peaks (1.51, 0.84, 23.25 ppm; 3.24 A): 2 out of 17 assignments used, quality = 1.00: * HB2 LEU 85 + QD2 LEU 85 OK 100 100 100 100 2.1-3.1 3.1=100 HB3 LEU 87 + QD2 LEU 87 OK 75 75 100 100 2.0-3.2 3.1=100 HB2 LEU 85 - QD2 LEU 87 far 9 94 10 - 3.1-8.0 HB3 LEU 87 - QD2 LEU 85 far 8 85 10 - 3.4-8.4 HB3 LYS 26 - QD2 LEU 85 far 0 100 0 - 4.7-19.5 HD2 LYS 17 - QD2 LEU 87 far 0 93 0 - 5.7-24.1 HD3 LYS 17 - QD2 LEU 87 far 0 93 0 - 6.9-24.2 HD2 LYS 17 - QD2 LEU 85 far 0 100 0 - 7.0-22.8 QB ALA 72 - QD2 LEU 85 far 0 83 0 - 7.1-18.3 HG3 ARG 27 - QD2 LEU 85 far 0 100 0 - 7.1-19.9 HB3 LYS 26 - QD2 LEU 87 far 0 93 0 - 7.4-20.8 HG3 ARG 27 - QD2 LEU 87 far 0 93 0 - 7.5-21.6 HD3 LYS 17 - QD2 LEU 85 far 0 100 0 - 8.2-23.6 QB ALA 71 - QD2 LEU 87 far 0 91 0 - 8.6-19.0 QB ALA 72 - QD2 LEU 87 far 0 73 0 - 8.7-18.1 QB ALA 71 - QD2 LEU 85 far 0 99 0 - 9.6-19.6 HG LEU 30 - QD2 LEU 85 far 0 65 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 3609 from cnoeabs.peaks (1.59, 0.84, 23.25 ppm; 2.89 A): 4 out of 17 assignments used, quality = 1.00: * HB3 LEU 85 + QD2 LEU 85 OK 98 100 100 98 2.1-3.2 3.1=81, 3585/3606=21...(23) HG LEU 85 + QD2 LEU 85 OK 93 93 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QD2 LEU 87 OK 88 91 100 97 2.1-3.2 3.1=79, 3.0/3607=24...(23) HG LEU 87 + QD2 LEU 87 OK 75 75 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QD2 LEU 85 far 15 99 15 - 2.1-8.7 HG LEU 87 - QD2 LEU 85 far 8 85 10 - 2.0-8.1 HD2 LYS 14 - QD2 LEU 87 far 5 91 5 - 2.4-19.7 HD3 LYS 14 - QD2 LEU 87 far 5 91 5 - 2.3-18.6 HG LEU 85 - QD2 LEU 87 far 4 84 5 - 3.1-9.9 HB3 LEU 85 - QD2 LEU 87 far 0 94 0 - 3.9-9.1 HB2 LEU 12 - QD2 LEU 87 far 0 91 0 - 4.7-22.9 HD3 LYS 14 - QD2 LEU 85 far 0 99 0 - 5.1-16.5 HG LEU 73 - QD2 LEU 85 far 0 63 0 - 5.3-19.5 HB2 LEU 12 - QD2 LEU 85 far 0 99 0 - 5.8-21.7 HD2 LYS 14 - QD2 LEU 85 far 0 99 0 - 6.1-17.8 HG LEU 73 - QD2 LEU 87 far 0 54 0 - 6.7-21.4 HG LEU 23 - QD2 LEU 85 far 0 83 0 - 8.0-20.6 Violated in 0 structures by 0.00 A. Peak 3610 from cnoeabs.peaks (1.60, 0.84, 23.25 ppm; 2.89 A): 4 out of 17 assignments used, quality = 1.00: * HG LEU 85 + QD2 LEU 85 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 87 OK 93 93 100 100 2.1-2.1 2.1=100 HB3 LEU 85 + QD2 LEU 85 OK 91 93 100 97 2.1-3.2 3.1=81, 3.0/3577=20...(23) HB2 LEU 87 + QD2 LEU 87 OK 89 92 100 97 2.1-3.2 3.1=79, 3.0/3607=24...(23) HB2 LEU 87 - QD2 LEU 85 far 15 99 15 - 2.1-8.7 HG LEU 87 - QD2 LEU 85 far 10 100 10 - 2.0-8.1 HG LEU 85 - QD2 LEU 87 far 5 94 5 - 3.1-9.9 HD2 LYS 14 - QD2 LEU 87 far 4 71 5 - 2.4-19.7 HD3 LYS 14 - QD2 LEU 87 far 3 69 5 - 2.3-18.6 HB3 LEU 85 - QD2 LEU 87 far 0 84 0 - 3.9-9.1 HB2 LEU 12 - QD2 LEU 87 far 0 92 0 - 4.7-22.9 HD3 LYS 14 - QD2 LEU 85 far 0 78 0 - 5.1-16.5 HG LEU 73 - QD2 LEU 85 far 0 93 0 - 5.3-19.5 HB2 LEU 12 - QD2 LEU 85 far 0 99 0 - 5.8-21.7 HD2 LYS 14 - QD2 LEU 85 far 0 81 0 - 6.1-17.8 HG LEU 73 - QD2 LEU 87 far 0 84 0 - 6.7-21.4 HG LEU 23 - QD2 LEU 85 far 0 99 0 - 8.0-20.6 Violated in 0 structures by 0.00 A. Peak 3611 from cnoeabs.peaks (0.89, 0.84, 23.25 ppm; 2.40 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 85 + QD2 LEU 85 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 + QD2 LEU 87 OK 93 93 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 85 far 10 100 10 - 2.4-7.1 QD1 LEU 85 - QD2 LEU 87 far 0 94 0 - 4.1-8.9 HD3 LYS 26 - QD2 LEU 85 far 0 99 0 - 4.5-19.8 QD1 LEU 76 - QD2 LEU 85 far 0 98 0 - 4.7-15.4 HD3 LYS 26 - QD2 LEU 87 far 0 91 0 - 4.9-21.5 QB ALA 75 - QD2 LEU 85 far 0 81 0 - 7.5-15.3 QD1 LEU 76 - QD2 LEU 87 far 0 90 0 - 7.5-15.8 QD2 LEU 30 - QD2 LEU 85 far 0 81 0 - 7.6-18.5 QD2 LEU 23 - QD2 LEU 85 far 0 76 0 - 7.8-17.5 QD2 LEU 30 - QD2 LEU 87 far 0 71 0 - 8.7-18.8 QB ALA 75 - QD2 LEU 87 far 0 71 0 - 8.8-15.6 QD2 LEU 23 - QD2 LEU 87 far 0 66 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 3612 from cnoeabs.peaks (0.84, 0.84, 23.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 85 + QD2 LEU 85 OK 100 100 - 100 QD2 LEU 87 + QD2 LEU 87 OK 91 91 - 100 Peak 3613 from cnoeabs.peaks (8.25, 4.29, 51.91 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 86 + HA ALA 86 OK 100 100 100 100 2.3-2.9 3.0=100 H ASP 88 - HA ALA 86 poor 20 100 35 56 3.1-5.3 414/412=47, 6068/2.1=10 Violated in 0 structures by 0.00 A. Peak 3614 from cnoeabs.peaks (4.29, 4.29, 51.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 86 + HA ALA 86 OK 100 100 - 100 Peak 3615 from cnoeabs.peaks (1.34, 4.29, 51.91 ppm; 3.12 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 86 + HA ALA 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 91 - HA ALA 86 far 0 97 0 - 3.9-17.5 QB ALA 89 - HA ALA 86 far 0 92 0 - 4.7-9.4 HG2 LYS 91 - HA ALA 86 far 0 97 0 - 5.5-18.3 Violated in 0 structures by 0.00 A. Peak 3616 from cnoeabs.peaks (8.25, 1.34, 18.84 ppm; 3.19 A): 1 out of 8 assignments used, quality = 1.00: * H ALA 86 + QB ALA 86 OK 100 100 100 100 2.3-2.9 2.9=100 H ASP 88 - QB ALA 89 far 13 84 15 - 3.7-6.0 H ASP 88 - QB ALA 86 poor 10 100 20 50 2.9-5.7 414/3.7=32, 4.8/5963=13...(4) H ALA 86 - QB ALA 89 far 0 84 0 - 4.9-10.3 H GLU 77 - QB ALA 89 far 0 75 0 - 6.3-21.5 H GLU 77 - QB ALA 86 far 0 95 0 - 8.2-15.5 H GLU 22 - QB ALA 86 far 0 89 0 - 9.6-23.2 H GLU 22 - QB ALA 89 far 0 68 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 3617 from cnoeabs.peaks (4.29, 1.34, 18.84 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 86 + QB ALA 86 OK 100 100 100 100 2.1-2.1 2.1=100 HA MET 11 - QB ALA 89 far 0 48 0 - 4.6-28.2 HA ALA 86 - QB ALA 89 far 0 84 0 - 4.7-9.4 HA MET 11 - QB ALA 86 far 0 65 0 - 6.9-22.5 HA VAL 52 - QB ALA 86 far 0 83 0 - 9.7-22.7 Violated in 0 structures by 0.00 A. Peak 3618 from cnoeabs.peaks (1.34, 1.34, 18.84 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 86 + QB ALA 86 OK 100 100 - 100 QB ALA 89 + QB ALA 89 OK 72 72 - 100 Peak 3619 from cnoeabs.peaks (8.19, 4.24, 54.99 ppm; 4.12 A): 2 out of 6 assignments used, quality = 1.00: * H LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.9 2.9=100 H LEU 87 + HA LEU 85 OK 42 82 60 86 3.4-6.2 1014/405=60, 922=22...(8) H LYS 56 - HA ASP 53 far 0 80 0 - 8.8-8.9 H LYS 56 - HA LEU 30 far 0 80 0 - 9.0-9.3 H LEU 79 - HA LEU 85 far 0 82 0 - 9.6-14.4 H LEU 79 - HA ASP 53 far 0 86 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3620 from cnoeabs.peaks (4.24, 4.24, 54.99 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 HA ASP 53 + HA ASP 53 OK 85 85 - 100 HA LEU 30 + HA LEU 30 OK 69 69 - 100 HA LEU 85 + HA LEU 85 OK 68 68 - 100 Peak 3621 from cnoeabs.peaks (1.60, 4.24, 54.99 ppm; 3.00 A): 4 out of 18 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 85 + HA LEU 85 OK 78 78 100 99 2.2-3.0 3.0=99 HG LEU 87 + HA LEU 87 OK 50 97 55 95 2.2-3.7 3.7=55, 2.1/3655=39...(16) HG LEU 85 + HA LEU 85 OK 26 80 35 95 2.4-4.3 3.7=55, 3594/3.0=28...(18) HD3 LYS 14 - HA LEU 85 far 3 68 5 - 3.3-16.8 HG LEU 87 - HA LEU 85 far 0 75 0 - 3.6-9.7 HB2 LEU 87 - HA LEU 85 far 0 82 0 - 4.1-8.2 HD2 LYS 14 - HA LEU 85 far 0 70 0 - 4.2-18.2 HB3 LEU 85 - HA LEU 87 far 0 99 0 - 5.6-8.4 HG LEU 85 - HA LEU 87 far 0 99 0 - 5.6-9.8 HG LEU 23 - HA LEU 30 far 0 79 0 - 6.0-6.3 HD3 LYS 14 - HA LEU 87 far 0 90 0 - 6.9-21.4 HD2 LYS 14 - HA LEU 87 far 0 92 0 - 7.0-22.9 HG LEU 73 - HA LEU 85 far 0 61 0 - 8.0-20.0 HB2 LEU 12 - HA LEU 87 far 0 100 0 - 8.4-26.6 HB2 LEU 12 - HA LEU 85 far 0 82 0 - 8.5-23.2 HG LEU 23 - HA ASP 53 far 0 79 0 - 9.1-9.6 HG LEU 73 - HA LEU 87 far 0 83 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3622 from cnoeabs.peaks (1.53, 4.24, 54.99 ppm; 2.85 A): 3 out of 19 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 98 100 100 98 2.3-3.0 3.0=85, 417/415=28...(25) HB2 LEU 85 + HA LEU 85 OK 62 63 100 99 2.2-3.0 3.0=85, 913/2.9=26...(29) HG LEU 30 + HA LEU 30 OK 56 83 70 97 3.1-3.5 2.1/1912=52, 3.7=47...(15) HG3 ARG 27 - HA ASP 53 far 0 76 0 - 5.1-5.7 HB2 LEU 85 - HA LEU 87 far 0 85 0 - 5.2-7.7 HB3 LEU 87 - HA LEU 85 far 0 82 0 - 5.5-8.5 HG3 ARG 27 - HA LEU 30 far 0 76 0 - 6.2-7.5 HG LEU 30 - HA ASP 53 far 0 83 0 - 7.1-7.7 HD2 LYS 56 - HA LEU 30 far 0 86 0 - 7.3-9.4 HD2 LYS 56 - HA ASP 53 far 0 86 0 - 7.6-9.0 HG3 ARG 27 - HA LEU 87 far 0 93 0 - 7.7-26.0 HD2 LYS 17 - HA LEU 87 far 0 76 0 - 7.9-30.5 HG3 ARG 27 - HA LEU 85 far 0 71 0 - 8.0-21.2 HB3 LYS 26 - HA LEU 85 far 0 71 0 - 8.0-20.3 QB ALA 71 - HA LEU 30 far 0 79 0 - 8.3-8.7 HB3 LYS 26 - HA LEU 30 far 0 76 0 - 9.1-9.5 HD3 LYS 17 - HA LEU 87 far 0 76 0 - 9.5-30.8 HB3 LYS 26 - HA LEU 87 far 0 93 0 - 9.6-25.6 HB3 LYS 26 - HA ASP 53 far 0 76 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 3623 from cnoeabs.peaks (1.61, 4.24, 54.99 ppm; 3.00 A): 4 out of 23 assignments used, quality = 1.00: HB2 LEU 87 + HA LEU 87 OK 97 97 100 100 2.2-3.0 3.0=100 HB3 LEU 85 + HA LEU 85 OK 62 63 100 99 2.2-3.0 3.0=99 * HG LEU 87 + HA LEU 87 OK 52 100 55 95 2.2-3.7 3.7=55, 2.1/3655=39...(16) HG LEU 85 + HA LEU 85 OK 27 80 35 95 2.4-4.3 3.7=55, 3594/3.0=28...(18) HD2 LYS 91 - HA LEU 87 far 3 63 5 - 3.2-17.1 HD3 LYS 14 - HA LEU 85 far 2 47 5 - 3.3-16.8 HG LEU 87 - HA LEU 85 far 0 82 0 - 3.6-9.7 HB2 LEU 87 - HA LEU 85 far 0 75 0 - 4.1-8.2 HD2 LYS 14 - HA LEU 85 far 0 49 0 - 4.2-18.2 HD3 LYS 91 - HA LEU 87 far 0 65 0 - 4.7-17.4 HB3 LEU 85 - HA LEU 87 far 0 85 0 - 5.6-8.4 HG LEU 85 - HA LEU 87 far 0 100 0 - 5.6-9.8 HG LEU 23 - HA LEU 30 far 0 86 0 - 6.0-6.3 HD3 LYS 14 - HA LEU 87 far 0 65 0 - 6.9-21.4 HD2 LYS 14 - HA LEU 87 far 0 68 0 - 7.0-22.9 HD3 LYS 91 - HA ASP 53 far 0 50 0 - 7.9-36.5 HG LEU 73 - HA LEU 85 far 0 77 0 - 8.0-20.0 HD2 LYS 91 - HA ASP 53 far 0 48 0 - 8.1-35.0 HD2 LYS 91 - HA LEU 85 far 0 44 0 - 8.3-20.6 HB2 LEU 12 - HA LEU 87 far 0 97 0 - 8.4-26.6 HB2 LEU 12 - HA LEU 85 far 0 75 0 - 8.5-23.2 HG LEU 23 - HA ASP 53 far 0 86 0 - 9.1-9.6 HG LEU 73 - HA LEU 87 far 0 98 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3624 from cnoeabs.peaks (0.89, 4.24, 54.99 ppm; 2.94 A): 4 out of 18 assignments used, quality = 0.99: HB3 LEU 30 + HA LEU 30 OK 85 85 100 100 2.3-3.0 3.0=95, 128/126=41...(21) QD1 LEU 85 + HA LEU 85 OK 68 81 90 93 2.1-3.6 4.0=41, 2.1/3607=25...(24) QD2 LEU 30 + HA LEU 30 OK 55 57 100 96 2.0-2.5 1912=64, 1911/2.9=25...(17) * QD1 LEU 87 + HA LEU 87 OK 33 100 35 94 2.0-4.1 2.1/3655=38, 4.1=37...(21) QD1 LEU 87 - HA LEU 85 far 12 82 15 - 2.6-8.7 QD2 LEU 30 - HA ASP 53 far 0 57 0 - 4.6-5.1 QD2 LEU 23 - HA LEU 30 far 0 65 0 - 4.9-5.5 QB ALA 75 - HA LEU 30 far 0 57 0 - 6.1-6.5 QD1 LEU 85 - HA LEU 87 far 0 100 0 - 6.3-8.7 HD3 LYS 26 - HA LEU 85 far 0 80 0 - 6.3-21.2 QD1 LEU 76 - HA LEU 85 far 0 74 0 - 7.1-16.4 QB ALA 75 - HA ASP 53 far 0 57 0 - 7.2-7.6 HB3 LEU 30 - HA ASP 53 far 0 85 0 - 7.8-8.9 QD2 LEU 23 - HA ASP 53 far 0 65 0 - 8.0-8.6 HD3 LYS 26 - HA LEU 87 far 0 100 0 - 8.7-26.6 QD1 LEU 76 - HA LEU 30 far 0 79 0 - 9.5-9.8 QD2 LEU 30 - HA LEU 87 far 0 73 0 - 9.9-22.9 QB ALA 75 - HA LEU 85 far 0 53 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3625 from cnoeabs.peaks (0.84, 4.24, 54.99 ppm; 2.85 A): 3 out of 15 assignments used, quality = 0.97: * QD2 LEU 87 + HA LEU 87 OK 92 100 100 92 2.0-3.2 3655=54, 4.8/415=19...(19) QD2 LEU 30 + HA LEU 30 OK 51 55 100 94 2.0-2.5 1912=62, 1911/2.9=23...(14) QD2 LEU 85 + HA LEU 85 OK 33 79 45 91 1.9-4.1 3607=37, 3606/2.9=23...(22) QD2 LEU 87 - HA LEU 85 far 12 82 15 - 2.8-8.4 QD2 LEU 85 - HA LEU 87 far 0 99 0 - 3.9-8.2 QD2 LEU 30 - HA ASP 53 far 0 55 0 - 4.6-5.1 QD2 LEU 73 - HA LEU 85 far 0 81 0 - 4.8-14.7 HD2 LYS 26 - HA LEU 85 far 0 80 0 - 5.5-20.9 QB ALA 75 - HA LEU 30 far 0 55 0 - 6.1-6.5 QD2 LEU 73 - HA LEU 87 far 0 100 0 - 6.7-18.3 QB ALA 75 - HA ASP 53 far 0 55 0 - 7.2-7.6 HD2 LYS 26 - HA LEU 87 far 0 99 0 - 8.0-26.5 QD2 LEU 87 - HA ASP 53 far 0 86 0 - 9.8-24.2 QD2 LEU 30 - HA LEU 87 far 0 71 0 - 9.9-22.9 QB ALA 75 - HA LEU 85 far 0 51 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (8.19, 1.60, 42.16 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-4.0 3.9=100 H LEU 87 - HB3 LEU 85 poor 19 98 25 79 2.8-7.3 1014/4.3=42, 924/1.8=24...(7) H LEU 79 - HB3 LEU 85 far 0 98 0 - 8.4-17.1 Violated in 1 structures by 0.01 A. Peak 3627 from cnoeabs.peaks (4.24, 1.60, 42.16 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 85 + HB3 LEU 85 OK 86 86 100 100 2.2-3.0 3.0=100 HA LEU 85 - HB2 LEU 87 far 0 90 0 - 4.1-8.2 HA ALA 89 - HB2 LEU 87 far 0 98 0 - 5.5-8.9 HA LEU 87 - HB3 LEU 85 far 0 98 0 - 5.6-8.4 HA ALA 89 - HB3 LEU 85 far 0 95 0 - 7.7-13.9 HA LYS 78 - HB3 LEU 85 far 0 91 0 - 7.8-16.0 Violated in 0 structures by 0.00 A. Peak 3628 from cnoeabs.peaks (1.60, 1.60, 42.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 HB3 LEU 85 + HB3 LEU 85 OK 96 96 - 100 Peak 3629 from cnoeabs.peaks (1.53, 1.60, 42.16 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 85 + HB3 LEU 85 OK 81 81 100 100 1.8-1.8 1.8=100 HB2 LEU 85 - HB2 LEU 87 far 0 85 0 - 3.8-9.1 HB3 LEU 87 - HB3 LEU 85 far 0 98 0 - 5.2-9.1 HB3 LYS 26 - HB3 LEU 85 far 0 89 0 - 5.7-22.5 HG3 ARG 27 - HB3 LEU 85 far 0 89 0 - 6.2-23.7 HD2 LYS 17 - HB2 LEU 87 far 0 76 0 - 7.5-28.3 HD2 LYS 17 - HB3 LEU 85 far 0 72 0 - 8.5-26.2 HD3 LYS 17 - HB2 LEU 87 far 0 76 0 - 8.9-28.4 Violated in 0 structures by 0.00 A. Peak 3630 from cnoeabs.peaks (1.61, 1.60, 42.16 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + HB2 LEU 87 OK 97 97 - 100 HB3 LEU 85 + HB3 LEU 85 OK 81 81 - 100 Reference assignment not found: HG LEU 87 - HB2 LEU 87 Peak 3631 from cnoeabs.peaks (0.89, 1.60, 42.16 ppm; 3.33 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 85 + HB3 LEU 85 OK 98 98 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 85 far 5 98 5 - 3.9-9.6 QD1 LEU 85 - HB2 LEU 87 far 0 100 0 - 4.4-9.9 HD3 LYS 26 - HB3 LEU 85 far 0 97 0 - 6.1-23.0 QD1 LEU 76 - HB3 LEU 85 far 0 92 0 - 6.7-16.6 HD3 LYS 26 - HB2 LEU 87 far 0 100 0 - 7.9-24.2 QD1 LEU 76 - HB2 LEU 87 far 0 96 0 - 8.4-17.8 QD2 LEU 30 - HB3 LEU 85 far 0 69 0 - 8.6-21.9 QB ALA 75 - HB3 LEU 85 far 0 69 0 - 8.7-17.6 QD2 LEU 23 - HB3 LEU 85 far 0 78 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 3632 from cnoeabs.peaks (0.84, 1.60, 42.16 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 85 + HB3 LEU 85 OK 96 96 100 100 2.1-3.2 3.1=100 QD2 LEU 87 - HB3 LEU 85 far 5 98 5 - 3.9-9.1 QD2 LEU 85 - HB2 LEU 87 lone 4 99 25 18 2.1-8.7 927/3.9=13, 410/4128=3 QD2 LEU 73 - HB2 LEU 87 far 0 100 0 - 4.9-19.7 QD2 LEU 73 - HB3 LEU 85 far 0 97 0 - 4.9-15.8 HD2 LYS 26 - HB3 LEU 85 far 0 97 0 - 5.2-23.0 HD2 LYS 26 - HB2 LEU 87 far 0 99 0 - 7.6-24.0 QD2 LEU 30 - HB3 LEU 85 far 0 67 0 - 8.6-21.9 QB ALA 75 - HB3 LEU 85 far 0 67 0 - 8.7-17.6 Violated in 0 structures by 0.00 A. Peak 3633 from cnoeabs.peaks (8.19, 1.53, 42.16 ppm; 4.04 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.7-3.9 3.9=100 H LEU 87 + HB2 LEU 85 OK 50 84 70 84 2.7-6.5 1014/4.3=45, 924=33...(8) H LEU 79 - HB2 LEU 85 far 0 84 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 3634 from cnoeabs.peaks (4.24, 1.53, 42.16 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 85 + HB2 LEU 85 OK 70 70 100 100 2.2-3.0 3.0=100 HA ALA 89 - HB3 LEU 87 far 0 98 0 - 4.3-8.5 HA LEU 87 - HB2 LEU 85 far 0 84 0 - 5.2-7.7 HA LEU 85 - HB3 LEU 87 far 0 90 0 - 5.5-8.5 HA ALA 89 - HB2 LEU 85 far 0 80 0 - 6.8-13.4 HA LYS 78 - HB2 LEU 85 far 0 75 0 - 8.4-17.1 Violated in 0 structures by 0.00 A. Peak 3635 from cnoeabs.peaks (1.60, 1.53, 42.16 ppm; 2.40 A): 4 out of 16 assignments used, quality = 1.00: * HB2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 85 + HB2 LEU 85 OK 81 81 100 100 1.8-1.8 1.8=100 HG LEU 87 + HB3 LEU 87 OK 66 97 80 85 2.3-3.0 3.0=52, 4.9/417=11...(23) HG LEU 85 + HB2 LEU 85 OK 65 82 95 83 2.3-3.0 3.0=53, 3.7/3573=12...(23) HG LEU 87 - HB2 LEU 85 far 0 77 0 - 3.5-8.6 HB2 LEU 87 - HB2 LEU 85 far 0 84 0 - 3.8-9.1 HB3 LEU 85 - HB3 LEU 87 far 0 99 0 - 5.2-9.1 HG LEU 85 - HB3 LEU 87 far 0 99 0 - 5.2-10.5 HD3 LYS 14 - HB2 LEU 85 far 0 70 0 - 5.9-19.1 HD2 LYS 14 - HB3 LEU 87 far 0 92 0 - 6.2-24.3 HD3 LYS 14 - HB3 LEU 87 far 0 90 0 - 6.4-22.9 HD2 LYS 14 - HB2 LEU 85 far 0 72 0 - 6.7-20.5 HB2 LEU 12 - HB3 LEU 87 far 0 100 0 - 7.1-25.5 HG LEU 73 - HB2 LEU 85 far 0 63 0 - 7.3-22.4 HG LEU 73 - HB3 LEU 87 far 0 83 0 - 7.9-23.9 HB2 LEU 12 - HB2 LEU 85 far 0 84 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 3636 from cnoeabs.peaks (1.53, 1.53, 42.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 HB2 LEU 85 + HB2 LEU 85 OK 65 65 - 100 Peak 3637 from cnoeabs.peaks (1.61, 1.53, 42.16 ppm; 2.40 A): 4 out of 20 assignments used, quality = 1.00: HB2 LEU 87 + HB3 LEU 87 OK 97 97 100 100 1.8-1.8 1.8=100 * HG LEU 87 + HB3 LEU 87 OK 68 100 80 85 2.3-3.0 3.0=52, 4.9/417=11...(23) HG LEU 85 + HB2 LEU 85 OK 66 83 95 83 2.3-3.0 3.0=53, 3.7/3573=12...(23) HB3 LEU 85 + HB2 LEU 85 OK 65 65 100 100 1.8-1.8 1.8=100 HG LEU 87 - HB2 LEU 85 far 0 84 0 - 3.5-8.6 HB2 LEU 87 - HB2 LEU 85 far 0 77 0 - 3.8-9.1 HD2 LYS 91 - HB3 LEU 87 far 0 63 0 - 5.0-17.1 HB3 LEU 85 - HB3 LEU 87 far 0 85 0 - 5.2-9.1 HG LEU 85 - HB3 LEU 87 far 0 100 0 - 5.2-10.5 HD3 LYS 14 - HB2 LEU 85 far 0 48 0 - 5.9-19.1 HD2 LYS 14 - HB3 LEU 87 far 0 68 0 - 6.2-24.3 HD3 LYS 91 - HB3 LEU 87 far 0 65 0 - 6.3-17.1 HD3 LYS 14 - HB3 LEU 87 far 0 65 0 - 6.4-22.9 HD2 LYS 14 - HB2 LEU 85 far 0 50 0 - 6.7-20.5 HB2 LEU 12 - HB3 LEU 87 far 0 97 0 - 7.1-25.5 HG LEU 73 - HB2 LEU 85 far 0 80 0 - 7.3-22.4 HD2 LYS 91 - HB2 LEU 85 far 0 46 0 - 7.9-19.1 HG LEU 73 - HB3 LEU 87 far 0 98 0 - 7.9-23.9 HD3 LYS 91 - HB2 LEU 85 far 0 48 0 - 9.3-20.8 HB2 LEU 12 - HB2 LEU 85 far 0 77 0 - 9.6-25.7 Violated in 0 structures by 0.00 A. Peak 3638 from cnoeabs.peaks (0.89, 1.53, 42.16 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 85 + HB2 LEU 85 OK 83 83 100 100 2.2-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 85 poor 5 84 25 22 3.3-8.3 409/4.3=10, 4.7/924=8...(5) HD3 LYS 26 - HB2 LEU 85 far 0 83 0 - 5.3-22.7 QD1 LEU 85 - HB3 LEU 87 far 0 100 0 - 5.7-8.9 HD3 LYS 26 - HB3 LEU 87 far 0 100 0 - 6.8-25.6 QD1 LEU 76 - HB2 LEU 85 far 0 76 0 - 6.8-18.0 QD2 LEU 30 - HB2 LEU 85 far 0 55 0 - 8.7-21.7 QD1 LEU 76 - HB3 LEU 87 far 0 96 0 - 9.3-18.9 QB ALA 75 - HB2 LEU 85 far 0 55 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 3639 from cnoeabs.peaks (0.84, 1.53, 42.16 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 85 + HB2 LEU 85 OK 81 81 100 100 2.1-3.1 3.1=100 QD2 LEU 87 - HB2 LEU 85 far 13 84 15 - 3.1-8.0 QD2 LEU 85 - HB3 LEU 87 far 10 99 10 - 3.4-8.4 HD2 LYS 26 - HB2 LEU 85 far 0 82 0 - 4.2-23.1 QD2 LEU 73 - HB2 LEU 85 far 0 83 0 - 4.2-16.6 QD2 LEU 73 - HB3 LEU 87 far 0 100 0 - 5.6-18.9 HD2 LYS 26 - HB3 LEU 87 far 0 99 0 - 7.4-25.6 QD2 LEU 30 - HB2 LEU 85 far 0 53 0 - 8.7-21.7 QB ALA 75 - HB2 LEU 85 far 0 53 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 3640 from cnoeabs.peaks (8.19, 1.61, 26.77 ppm; 4.55 A increased from 4.04 A): 2 out of 5 assignments used, quality = 1.00: * H LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-4.6 5.2=66, 3626/3.0=63...(20) H LEU 87 + HG LEU 85 OK 30 100 40 76 3.5-8.5 927/2.1=29, 924/3.0=24...(7) H LEU 79 - HG LEU 23 far 0 100 0 - 8.4-8.8 H LEU 87 - HG LEU 73 far 0 98 0 - 8.6-21.9 H LEU 79 - HG LEU 85 far 0 100 0 - 9.4-15.6 Violated in 0 structures by 0.00 A. Peak 3641 from cnoeabs.peaks (4.24, 1.61, 26.77 ppm; 3.92 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.7 3.7=100 HA LEU 85 + HG LEU 85 OK 89 89 100 100 2.4-4.3 3.7=100 HA LEU 85 - HG LEU 87 far 14 90 15 - 3.6-9.7 HA VAL 52 - HG LEU 23 far 0 63 0 - 5.5-5.9 HA LEU 87 - HG LEU 85 far 0 100 0 - 5.6-9.8 HA ALA 89 - HG LEU 85 far 0 97 0 - 6.0-15.7 HA LEU 30 - HG LEU 23 far 0 87 0 - 6.0-6.3 HA ALA 89 - HG LEU 87 far 0 98 0 - 6.5-9.9 HA LEU 85 - HG LEU 73 far 0 85 0 - 8.0-20.0 HA ALA 89 - HG LEU 73 far 0 94 0 - 8.7-25.5 HA LYS 78 - HG LEU 87 far 0 95 0 - 8.9-22.3 HA LYS 78 - HG LEU 85 far 0 93 0 - 9.1-16.3 HA ASP 53 - HG LEU 23 far 0 99 0 - 9.1-9.6 HA LEU 87 - HG LEU 73 far 0 98 0 - 9.2-23.0 Violated in 0 structures by 0.00 A. Peak 3642 from cnoeabs.peaks (1.60, 1.61, 26.77 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HG LEU 85 + HG LEU 85 OK 99 99 - 100 HG LEU 87 + HG LEU 87 OK 97 97 - 100 HG LEU 23 + HG LEU 23 OK 96 96 - 100 HG LEU 73 + HG LEU 73 OK 78 78 - 100 Reference assignment not found: HB2 LEU 87 - HG LEU 87 Peak 3643 from cnoeabs.peaks (1.53, 1.61, 26.77 ppm; 2.70 A increased from 2.40 A): 2 out of 19 assignments used, quality = 0.99: * HB3 LEU 87 + HG LEU 87 OK 95 100 100 95 2.3-3.0 3.0=74, 417/4.9=14...(27) HB2 LEU 85 + HG LEU 85 OK 79 84 100 95 2.3-3.0 3.0=76, 3573/3.7=13...(28) HB2 LEU 85 - HG LEU 87 far 0 85 0 - 3.5-8.6 HB3 LYS 26 - HG LEU 23 far 0 93 0 - 4.1-4.5 HG LEU 30 - HG LEU 23 far 0 99 0 - 4.2-4.5 HB3 LYS 26 - HG LEU 85 far 0 92 0 - 4.5-21.9 HB3 LEU 87 - HG LEU 85 far 0 100 0 - 5.2-10.5 HG3 ARG 27 - HG LEU 23 far 0 93 0 - 5.4-6.2 QB ALA 71 - HG LEU 73 far 0 91 0 - 6.1-7.1 HD2 LYS 17 - HG LEU 87 far 0 76 0 - 6.7-27.4 HG3 ARG 27 - HG LEU 85 far 0 92 0 - 6.7-22.2 HB2 LEU 85 - HG LEU 73 far 0 80 0 - 7.3-22.4 QB ALA 71 - HG LEU 23 far 0 96 0 - 7.4-7.8 HG3 ARG 27 - HG LEU 87 far 0 93 0 - 7.8-24.3 HB3 LEU 87 - HG LEU 73 far 0 98 0 - 7.9-23.9 HD2 LYS 17 - HG LEU 85 far 0 75 0 - 8.3-27.1 HD3 LYS 17 - HG LEU 87 far 0 76 0 - 8.3-27.7 HB3 LYS 26 - HG LEU 87 far 0 93 0 - 8.5-23.3 HD3 LYS 17 - HG LEU 23 far 0 76 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3644 from cnoeabs.peaks (1.61, 1.61, 26.77 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 HG LEU 23 + HG LEU 23 OK 100 100 - 100 HG LEU 85 + HG LEU 85 OK 99 99 - 100 HG LEU 73 + HG LEU 73 OK 94 94 - 100 Peak 3645 from cnoeabs.peaks (0.89, 1.61, 26.77 ppm; 3.01 A): 4 out of 25 assignments used, quality = 1.00: * QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 85 + HG LEU 85 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 23 + HG LEU 23 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 30 + HG LEU 23 OK 51 73 90 78 2.4-3.7 2.1/6079=49, ~6078=14...(8) QD1 LEU 87 - HG LEU 85 far 5 100 5 - 3.6-9.9 QB ALA 75 - HG LEU 23 far 0 73 0 - 3.7-4.3 QD1 LEU 76 - HG LEU 73 far 0 91 0 - 3.8-5.5 HB3 LEU 30 - HG LEU 23 far 0 100 0 - 4.2-4.9 QD1 LEU 76 - HG LEU 23 far 0 96 0 - 4.4-4.7 QD1 LEU 85 - HG LEU 87 far 0 100 0 - 4.7-8.9 HD3 LYS 26 - HG LEU 85 far 0 99 0 - 4.8-22.9 QD1 LEU 76 - HG LEU 85 far 0 95 0 - 4.8-17.8 QD2 LEU 23 - HG LEU 73 far 0 78 0 - 5.9-7.7 QD1 LEU 87 - HG LEU 73 far 0 98 0 - 5.9-21.6 QD1 LEU 85 - HG LEU 73 far 0 97 0 - 6.5-17.5 QB ALA 75 - HG LEU 73 far 0 68 0 - 6.6-7.5 HD3 LYS 26 - HG LEU 87 far 0 100 0 - 6.6-24.0 HD3 LYS 26 - HG LEU 23 far 0 100 0 - 7.3-7.8 QD1 LEU 76 - HG LEU 87 far 0 96 0 - 7.6-17.7 QD1 LEU 85 - HG LEU 23 far 0 100 0 - 8.2-19.0 QD2 LEU 30 - HG LEU 85 far 0 72 0 - 8.3-20.7 QB ALA 75 - HG LEU 85 far 0 72 0 - 8.4-17.1 QD2 LEU 23 - HG LEU 85 far 0 81 0 - 8.9-19.9 QD2 LEU 30 - HG LEU 73 far 0 68 0 - 9.6-11.2 QD2 LEU 30 - HG LEU 87 far 0 73 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3646 from cnoeabs.peaks (0.84, 1.61, 26.77 ppm; 2.90 A): 4 out of 21 assignments used, quality = 1.00: * QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 85 + HG LEU 85 OK 98 98 100 100 2.1-2.1 2.1=100 QD2 LEU 73 + HG LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 QD2 LEU 30 + HG LEU 23 OK 47 71 90 74 2.4-3.7 2.1/6079=45, ~6078=13...(8) QD2 LEU 85 - HG LEU 87 far 10 99 10 - 2.0-8.1 QD2 LEU 87 - HG LEU 85 far 5 100 5 - 3.1-9.9 QD2 LEU 73 - HG LEU 85 far 5 99 5 - 2.8-17.0 HD2 LYS 26 - HG LEU 85 far 5 99 5 - 3.1-22.7 QB ALA 75 - HG LEU 23 far 0 71 0 - 3.7-4.3 QD2 LEU 73 - HG LEU 87 far 0 100 0 - 3.8-19.0 QD2 LEU 85 - HG LEU 73 far 0 96 0 - 5.3-19.5 HD2 LYS 26 - HG LEU 87 far 0 99 0 - 6.3-24.2 QB ALA 75 - HG LEU 73 far 0 66 0 - 6.6-7.5 QD2 LEU 87 - HG LEU 73 far 0 98 0 - 6.7-21.4 HD2 LYS 26 - HG LEU 23 far 0 99 0 - 7.5-7.8 QD2 LEU 73 - HG LEU 23 far 0 100 0 - 7.7-8.7 QD2 LEU 85 - HG LEU 23 far 0 99 0 - 8.0-20.6 QD2 LEU 30 - HG LEU 85 far 0 70 0 - 8.3-20.7 QB ALA 75 - HG LEU 85 far 0 70 0 - 8.4-17.1 QD2 LEU 30 - HG LEU 73 far 0 66 0 - 9.6-11.2 QD2 LEU 30 - HG LEU 87 far 0 71 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3647 from cnoeabs.peaks (8.19, 0.89, 24.73 ppm; 5.90 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-4.4 4.7=100 H LEU 87 + QD1 LEU 85 OK 84 100 90 93 4.0-7.1 1014/409=46, 927/2.1=41...(7) H LEU 79 - QD1 LEU 85 far 0 100 0 - 7.5-12.9 Violated in 0 structures by 0.00 A. Peak 3648 from cnoeabs.peaks (4.24, 0.89, 24.73 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-4.1 4.1=88, 3655/2.1=58...(21) HA LEU 85 + QD1 LEU 85 OK 90 90 100 100 2.1-3.6 4.0=97, 3573/3.1=41...(24) HA LEU 85 - QD1 LEU 87 poor 8 90 30 31 2.6-8.7 405/409=18, 3619/4.7=11...(4) HA ALA 89 - QD1 LEU 87 far 0 98 0 - 5.6-9.3 HA LEU 87 - QD1 LEU 85 far 0 100 0 - 6.3-8.7 HA ALA 89 - QD1 LEU 85 far 0 98 0 - 6.7-13.2 HA LYS 78 - QD1 LEU 87 far 0 95 0 - 7.7-19.1 HA LYS 78 - QD1 LEU 85 far 0 94 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 3649 from cnoeabs.peaks (1.60, 0.89, 24.73 ppm; 3.24 A): 4 out of 17 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 85 + QD1 LEU 85 OK 99 99 100 100 2.1-2.1 2.1=100 HB3 LEU 85 + QD1 LEU 85 OK 98 98 100 100 2.1-3.2 3.1=100 HG LEU 87 + QD1 LEU 87 OK 97 97 100 100 2.1-2.1 2.1=100 HG LEU 85 - QD1 LEU 87 far 5 99 5 - 3.6-9.9 HD2 LYS 14 - QD1 LEU 87 far 5 92 5 - 3.4-18.2 HD3 LYS 14 - QD1 LEU 87 far 5 90 5 - 3.8-17.6 HB3 LEU 85 - QD1 LEU 87 far 0 99 0 - 3.9-9.6 HB2 LEU 12 - QD1 LEU 87 far 0 100 0 - 4.1-22.5 HD3 LYS 14 - QD1 LEU 85 far 0 90 0 - 4.1-15.1 HB2 LEU 87 - QD1 LEU 85 far 0 100 0 - 4.4-9.9 HG LEU 87 - QD1 LEU 85 far 0 96 0 - 4.7-8.9 HD2 LYS 14 - QD1 LEU 85 far 0 91 0 - 5.0-16.5 HG LEU 73 - QD1 LEU 87 far 0 83 0 - 5.9-21.6 HG LEU 73 - QD1 LEU 85 far 0 82 0 - 6.5-17.5 HB2 LEU 12 - QD1 LEU 85 far 0 100 0 - 7.7-19.8 HG LEU 23 - QD1 LEU 85 far 0 95 0 - 8.2-19.0 Violated in 0 structures by 0.00 A. Peak 3650 from cnoeabs.peaks (1.53, 0.89, 24.73 ppm; 3.32 A): 2 out of 13 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 LEU 85 + QD1 LEU 85 OK 84 84 100 100 2.2-3.2 3.1=100 HB2 LEU 85 - QD1 LEU 87 poor 5 85 25 23 3.3-8.3 4.3/409=10, 924/4.7=8...(5) HD2 LYS 17 - QD1 LEU 87 far 0 76 0 - 4.0-22.1 HB3 LYS 26 - QD1 LEU 85 far 0 93 0 - 4.6-18.0 HD3 LYS 17 - QD1 LEU 87 far 0 76 0 - 5.2-22.2 HB3 LEU 87 - QD1 LEU 85 far 0 100 0 - 5.7-8.9 HG3 ARG 27 - QD1 LEU 85 far 0 93 0 - 6.8-18.2 HB3 LYS 26 - QD1 LEU 87 far 0 93 0 - 7.0-18.4 HG3 ARG 27 - QD1 LEU 87 far 0 93 0 - 8.3-19.0 HD2 LYS 17 - QD1 LEU 85 far 0 75 0 - 8.3-20.6 HD3 LYS 17 - QD1 LEU 85 far 0 75 0 - 9.7-21.5 QB ALA 71 - QD1 LEU 87 far 0 96 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 3651 from cnoeabs.peaks (1.61, 0.89, 24.73 ppm; 3.24 A): 4 out of 21 assignments used, quality = 1.00: * HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 85 + QD1 LEU 85 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QD1 LEU 87 OK 97 97 100 100 2.0-3.2 3.1=100 HB3 LEU 85 + QD1 LEU 85 OK 84 84 100 100 2.1-3.2 3.1=100 HG LEU 85 - QD1 LEU 87 far 5 100 5 - 3.6-9.9 HD2 LYS 14 - QD1 LEU 87 far 3 68 5 - 3.4-18.2 HD3 LYS 14 - QD1 LEU 87 far 3 65 5 - 3.8-17.6 HB3 LEU 85 - QD1 LEU 87 far 0 85 0 - 3.9-9.6 HB2 LEU 12 - QD1 LEU 87 far 0 97 0 - 4.1-22.5 HD3 LYS 14 - QD1 LEU 85 far 0 65 0 - 4.1-15.1 HB2 LEU 87 - QD1 LEU 85 far 0 96 0 - 4.4-9.9 HG LEU 87 - QD1 LEU 85 far 0 100 0 - 4.7-8.9 HD2 LYS 14 - QD1 LEU 85 far 0 68 0 - 5.0-16.5 HD2 LYS 91 - QD1 LEU 87 far 0 63 0 - 5.6-16.3 HD2 LYS 91 - QD1 LEU 85 far 0 62 0 - 5.8-17.6 HG LEU 73 - QD1 LEU 87 far 0 98 0 - 5.9-21.6 HG LEU 73 - QD1 LEU 85 far 0 98 0 - 6.5-17.5 HD3 LYS 91 - QD1 LEU 87 far 0 65 0 - 6.9-16.3 HD3 LYS 91 - QD1 LEU 85 far 0 65 0 - 7.2-19.1 HB2 LEU 12 - QD1 LEU 85 far 0 96 0 - 7.7-19.8 HG LEU 23 - QD1 LEU 85 far 0 100 0 - 8.2-19.0 Violated in 0 structures by 0.00 A. Peak 3652 from cnoeabs.peaks (0.89, 0.89, 24.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 QD1 LEU 85 + QD1 LEU 85 OK 100 100 - 100 Peak 3653 from cnoeabs.peaks (0.84, 0.89, 24.73 ppm; 2.40 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 85 + QD1 LEU 85 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 85 - QD1 LEU 87 far 10 99 10 - 2.4-7.1 HD2 LYS 26 - QD1 LEU 85 far 0 99 0 - 3.3-18.2 QD2 LEU 73 - QD1 LEU 87 far 0 100 0 - 3.4-17.0 QD2 LEU 73 - QD1 LEU 85 far 0 100 0 - 3.7-12.9 HD2 LYS 26 - QD1 LEU 87 far 0 99 0 - 4.0-19.2 QD2 LEU 87 - QD1 LEU 85 far 0 100 0 - 4.1-8.9 QB ALA 75 - QD1 LEU 85 far 0 70 0 - 7.6-13.8 QD2 LEU 30 - QD1 LEU 85 far 0 70 0 - 8.1-17.1 QB ALA 75 - QD1 LEU 87 far 0 71 0 - 9.3-14.6 QD2 LEU 30 - QD1 LEU 87 far 0 71 0 - 9.5-16.6 Violated in 0 structures by 0.00 A. Peak 3654 from cnoeabs.peaks (8.19, 0.84, 23.40 ppm; 4.93 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.5-4.8 4.7=100 H LEU 87 + QD2 LEU 85 OK 74 94 85 93 1.9-6.0 927=42, 3.7/5963=36...(10) H LEU 79 - QD2 LEU 85 far 0 94 0 - 7.3-14.3 Violated in 0 structures by 0.00 A. Peak 3655 from cnoeabs.peaks (4.24, 0.84, 23.40 ppm; 3.03 A): 2 out of 9 assignments used, quality = 0.97: * HA LEU 87 + QD2 LEU 87 OK 94 100 100 94 2.0-3.2 3625=52, 415/4.8=23...(19) HA LEU 85 + QD2 LEU 85 OK 50 81 65 95 1.9-4.1 4.0=45, 3573/3.1=26...(22) HA LEU 85 - QD2 LEU 87 poor 18 90 20 - 2.8-8.4 HA LEU 87 - QD2 LEU 85 far 0 94 0 - 3.9-8.2 HA ALA 89 - QD2 LEU 85 far 0 90 0 - 4.6-12.3 HA ALA 89 - QD2 LEU 87 far 0 98 0 - 5.6-8.5 HA LYS 78 - QD2 LEU 85 far 0 85 0 - 7.1-15.0 HA LYS 78 - QD2 LEU 87 far 0 95 0 - 7.8-18.1 HA ASP 53 - QD2 LEU 87 far 0 99 0 - 9.8-24.2 Violated in 0 structures by 0.00 A. Peak 3656 from cnoeabs.peaks (1.60, 0.84, 23.40 ppm; 3.01 A): 4 out of 17 assignments used, quality = 1.00: * HB2 LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.1-3.2 3.1=89, 3.0/3655=30...(23) HG LEU 87 + QD2 LEU 87 OK 97 97 100 100 2.1-2.1 2.1=100 HG LEU 85 + QD2 LEU 85 OK 92 92 100 100 2.1-2.1 2.1=100 HB3 LEU 85 + QD2 LEU 85 OK 90 91 100 99 2.1-3.2 3.1=91, 3.0/3577=22...(23) HB2 LEU 87 - QD2 LEU 85 far 14 94 15 - 2.1-8.7 HG LEU 87 - QD2 LEU 85 far 9 88 10 - 2.0-8.1 HG LEU 85 - QD2 LEU 87 far 5 99 5 - 3.1-9.9 HD2 LYS 14 - QD2 LEU 87 far 5 92 5 - 2.4-19.7 HD3 LYS 14 - QD2 LEU 87 far 5 90 5 - 2.3-18.6 HB3 LEU 85 - QD2 LEU 87 far 0 99 0 - 3.9-9.1 HB2 LEU 12 - QD2 LEU 87 far 0 100 0 - 4.7-22.9 HD3 LYS 14 - QD2 LEU 85 far 0 81 0 - 5.1-16.5 HG LEU 73 - QD2 LEU 85 far 0 73 0 - 5.3-19.5 HB2 LEU 12 - QD2 LEU 85 far 0 94 0 - 5.8-21.7 HD2 LYS 14 - QD2 LEU 85 far 0 82 0 - 6.1-17.8 HG LEU 73 - QD2 LEU 87 far 0 83 0 - 6.7-21.4 HG LEU 23 - QD2 LEU 85 far 0 87 0 - 8.0-20.6 Violated in 0 structures by 0.00 A. Peak 3657 from cnoeabs.peaks (1.53, 0.84, 23.40 ppm; 3.27 A): 2 out of 15 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 LEU 85 + QD2 LEU 85 OK 75 75 100 100 2.1-3.1 3.1=100 HB2 LEU 85 - QD2 LEU 87 far 13 85 15 - 3.1-8.0 HB3 LEU 87 - QD2 LEU 85 far 9 94 10 - 3.4-8.4 HB3 LYS 26 - QD2 LEU 85 far 0 84 0 - 4.7-19.5 HD2 LYS 17 - QD2 LEU 87 far 0 76 0 - 5.7-24.1 HD3 LYS 17 - QD2 LEU 87 far 0 76 0 - 6.9-24.2 HD2 LYS 17 - QD2 LEU 85 far 0 66 0 - 7.0-22.8 HG3 ARG 27 - QD2 LEU 85 far 0 84 0 - 7.1-19.9 HB3 LYS 26 - QD2 LEU 87 far 0 93 0 - 7.4-20.8 HG3 ARG 27 - QD2 LEU 87 far 0 93 0 - 7.5-21.6 HD3 LYS 17 - QD2 LEU 85 far 0 66 0 - 8.2-23.6 QB ALA 71 - QD2 LEU 87 far 0 96 0 - 8.6-19.0 QB ALA 71 - QD2 LEU 85 far 0 87 0 - 9.6-19.6 HG LEU 30 - QD2 LEU 85 far 0 91 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 3658 from cnoeabs.peaks (1.61, 0.84, 23.40 ppm; 3.01 A): 4 out of 21 assignments used, quality = 1.00: * HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QD2 LEU 87 OK 95 97 100 99 2.1-3.2 3.1=89, 3.0/3655=30...(23) HG LEU 85 + QD2 LEU 85 OK 93 93 100 100 2.1-2.1 2.1=100 HB3 LEU 85 + QD2 LEU 85 OK 74 75 100 99 2.1-3.2 3.1=91, 3.0/3577=22...(23) HB2 LEU 87 - QD2 LEU 85 far 13 88 15 - 2.1-8.7 HG LEU 87 - QD2 LEU 85 far 9 94 10 - 2.0-8.1 HG LEU 85 - QD2 LEU 87 far 5 100 5 - 3.1-9.9 HD2 LYS 14 - QD2 LEU 87 far 3 68 5 - 2.4-19.7 HD3 LYS 14 - QD2 LEU 87 far 3 65 5 - 2.3-18.6 HD2 LYS 91 - QD2 LEU 87 far 3 63 5 - 2.9-16.2 HB3 LEU 85 - QD2 LEU 87 far 0 85 0 - 3.9-9.1 HD3 LYS 91 - QD2 LEU 87 far 0 65 0 - 4.2-16.5 HD2 LYS 91 - QD2 LEU 85 far 0 54 0 - 4.3-16.8 HB2 LEU 12 - QD2 LEU 87 far 0 97 0 - 4.7-22.9 HD3 LYS 14 - QD2 LEU 85 far 0 57 0 - 5.1-16.5 HG LEU 73 - QD2 LEU 85 far 0 90 0 - 5.3-19.5 HD3 LYS 91 - QD2 LEU 85 far 0 57 0 - 5.6-17.5 HB2 LEU 12 - QD2 LEU 85 far 0 88 0 - 5.8-21.7 HD2 LYS 14 - QD2 LEU 85 far 0 59 0 - 6.1-17.8 HG LEU 73 - QD2 LEU 87 far 0 98 0 - 6.7-21.4 HG LEU 23 - QD2 LEU 85 far 0 94 0 - 8.0-20.6 Violated in 0 structures by 0.00 A. Peak 3659 from cnoeabs.peaks (0.89, 0.84, 23.40 ppm; 2.40 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 85 + QD2 LEU 85 OK 93 93 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 85 far 9 94 10 - 2.4-7.1 QD1 LEU 85 - QD2 LEU 87 far 0 100 0 - 4.1-8.9 HD3 LYS 26 - QD2 LEU 85 far 0 93 0 - 4.5-19.8 QD1 LEU 76 - QD2 LEU 85 far 0 87 0 - 4.7-15.4 HD3 LYS 26 - QD2 LEU 87 far 0 100 0 - 4.9-21.5 QB ALA 75 - QD2 LEU 85 far 0 64 0 - 7.5-15.3 QD1 LEU 76 - QD2 LEU 87 far 0 96 0 - 7.5-15.8 QD2 LEU 30 - QD2 LEU 85 far 0 64 0 - 7.6-18.5 QD2 LEU 23 - QD2 LEU 85 far 0 73 0 - 7.8-17.5 QD2 LEU 30 - QD2 LEU 87 far 0 73 0 - 8.7-18.8 QB ALA 75 - QD2 LEU 87 far 0 73 0 - 8.8-15.6 QD2 LEU 23 - QD2 LEU 87 far 0 83 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 3660 from cnoeabs.peaks (0.84, 0.84, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 QD2 LEU 85 + QD2 LEU 85 OK 91 91 - 100 Peak 3661 from cnoeabs.peaks (8.25, 4.53, 53.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 88 + HA ASP 88 OK 100 100 100 100 2.3-2.9 3.0=100 H ALA 86 - HA ASP 88 far 5 100 5 - 4.5-8.1 H GLU 22 - HA ASP 88 far 0 89 0 - 8.2-30.9 H GLU 77 - HA ASP 88 far 0 95 0 - 8.3-22.4 Violated in 0 structures by 0.00 A. Peak 3662 from cnoeabs.peaks (4.53, 4.53, 53.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 88 + HA ASP 88 OK 100 100 - 100 Peak 3663 from cnoeabs.peaks (2.67, 4.53, 53.81 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 88 + HA ASP 88 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3664 from cnoeabs.peaks (2.58, 4.53, 53.81 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 88 + HA ASP 88 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3665 from cnoeabs.peaks (8.25, 2.67, 40.95 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 88 + HB2 ASP 88 OK 100 100 100 100 2.2-4.0 3.6=100 H ALA 86 - HB2 ASP 88 far 10 100 10 - 2.6-9.4 H GLU 77 - HB2 ASP 82 far 0 69 0 - 8.9-11.5 H GLU 22 - HB2 ASP 88 far 0 89 0 - 9.0-33.1 Violated in 0 structures by 0.00 A. Peak 3666 from cnoeabs.peaks (4.53, 2.67, 40.95 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 88 + HB2 ASP 88 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3667 from cnoeabs.peaks (2.67, 2.67, 40.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 88 + HB2 ASP 88 OK 100 100 - 100 HB2 ASP 82 + HB2 ASP 82 OK 58 58 - 100 Peak 3668 from cnoeabs.peaks (2.58, 2.67, 40.95 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 88 + HB2 ASP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 82 + HB2 ASP 82 OK 74 74 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3669 from cnoeabs.peaks (8.25, 2.58, 40.95 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 88 + HB3 ASP 88 OK 100 100 100 100 2.3-3.5 3.6=100 H ALA 86 - HB3 ASP 88 far 10 100 10 - 3.6-9.2 H GLU 77 - HB3 ASP 82 far 0 86 0 - 8.4-10.4 H GLU 22 - HB3 ASP 88 far 0 89 0 - 9.3-33.0 Violated in 0 structures by 0.00 A. Peak 3670 from cnoeabs.peaks (4.53, 2.58, 40.95 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HA ASP 88 + HB3 ASP 88 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3671 from cnoeabs.peaks (2.67, 2.58, 40.95 ppm; 2.40 A): 2 out of 2 assignments used, quality = 1.00: * HB2 ASP 88 + HB3 ASP 88 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 82 + HB3 ASP 82 OK 74 74 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3672 from cnoeabs.peaks (2.58, 2.58, 40.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ASP 88 + HB3 ASP 88 OK 100 100 - 100 HB3 ASP 82 + HB3 ASP 82 OK 91 91 - 100 Peak 3673 from cnoeabs.peaks (8.11, 4.25, 52.50 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 89 + HA ALA 89 OK 100 100 100 100 2.3-2.9 3.0=100 H ALA 71 - HA ALA 89 far 0 83 0 - 9.1-30.4 H MET 11 - HA ALA 89 far 0 99 0 - 9.8-32.1 Violated in 0 structures by 0.00 A. Peak 3674 from cnoeabs.peaks (4.25, 4.25, 52.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 89 + HA ALA 89 OK 100 100 - 100 Peak 3675 from cnoeabs.peaks (1.35, 4.25, 52.50 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 89 + HA ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 LYS 91 - HA ALA 89 far 5 100 5 - 3.5-10.8 QB ALA 86 - HA ALA 89 far 5 92 5 - 3.1-10.4 HG2 LYS 91 - HA ALA 89 far 0 100 0 - 4.9-10.1 QB ALA 69 - HA ALA 89 far 0 60 0 - 9.4-24.6 QB ALA 67 - HA ALA 89 far 0 92 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 3676 from cnoeabs.peaks (8.11, 1.35, 19.01 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * H ALA 89 + QB ALA 89 OK 100 100 100 100 2.0-2.9 2.9=100 H ALA 89 - QB ALA 86 far 4 84 5 - 2.8-9.0 H ALA 71 - QB ALA 89 far 0 83 0 - 6.0-26.4 H MET 11 - QB ALA 89 far 0 99 0 - 6.6-27.7 H MET 11 - QB ALA 86 far 0 82 0 - 9.0-23.9 Violated in 0 structures by 0.00 A. Peak 3677 from cnoeabs.peaks (4.25, 1.35, 19.01 ppm; 3.17 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 89 + QB ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 89 - QB ALA 86 far 4 84 5 - 3.1-10.4 HA LEU 85 - QB ALA 86 far 4 81 5 - 3.7-4.3 HA LEU 87 - QB ALA 86 far 0 79 0 - 4.0-4.9 HA LEU 87 - QB ALA 89 far 0 98 0 - 4.3-7.5 HA LEU 85 - QB ALA 89 far 0 99 0 - 6.2-11.3 HA LYS 78 - QB ALA 86 far 0 83 0 - 8.1-16.3 HA LYS 78 - QB ALA 89 far 0 100 0 - 8.1-23.7 HA ASP 53 - QB ALA 86 far 0 72 0 - 9.5-24.4 HA VAL 52 - QB ALA 86 far 0 65 0 - 9.7-22.7 Violated in 0 structures by 0.00 A. Peak 3678 from cnoeabs.peaks (1.35, 1.35, 19.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 89 + QB ALA 89 OK 100 100 - 100 QB ALA 86 + QB ALA 86 OK 72 72 - 100 Peak 3679 from cnoeabs.peaks (8.38, 4.67, 53.21 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 90 + HA ASN 90 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3680 from cnoeabs.peaks (4.67, 4.67, 53.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASN 90 + HA ASN 90 OK 100 100 - 100 Peak 3681 from cnoeabs.peaks (2.83, 4.67, 53.21 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 90 + HA ASN 90 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 17 - HA ASN 90 far 0 73 0 - 7.2-33.6 HE2 LYS 17 - HA ASN 90 far 0 93 0 - 8.1-33.4 HB3 PHE 57 - HA ASN 90 far 0 63 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 3682 from cnoeabs.peaks (2.71, 4.67, 53.21 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 90 + HA ASN 90 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3685 from cnoeabs.peaks (8.38, 2.83, 38.59 ppm; 4.65 A): 2 out of 8 assignments used, quality = 1.00: * H ASN 90 + HB2 ASN 90 OK 100 100 100 100 2.1-3.8 4.0=100 H LEU 23 + HB3 ASN 24 OK 47 50 100 93 4.5-4.7 77/3.7=76, 1036/4.6=47...(5) H LEU 23 - HB3 ASN 18 far 0 60 0 - 6.0-6.7 H LEU 23 - HB2 ASN 18 far 0 62 0 - 6.8-7.9 H ALA 72 - HB2 ASN 18 far 0 32 0 - 7.7-10.4 H ALA 72 - HB3 ASN 18 far 0 30 0 - 8.3-9.5 H ARG 28 - HB3 ASN 24 far 0 29 0 - 8.8-9.1 H ALA 72 - HB3 ASN 24 far 0 25 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3686 from cnoeabs.peaks (4.67, 2.83, 38.59 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 90 + HB2 ASN 90 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 57 - HB2 ASN 90 far 0 89 0 - 8.9-34.3 Violated in 0 structures by 0.00 A. Peak 3687 from cnoeabs.peaks (2.83, 2.83, 38.59 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB2 ASN 90 + HB2 ASN 90 OK 100 100 - 100 HB2 ASN 18 + HB2 ASN 18 OK 35 35 - 100 HB3 ASN 18 + HB3 ASN 18 OK 32 32 - 100 HB3 ASN 24 + HB3 ASN 24 OK 30 30 - 100 Peak 3688 from cnoeabs.peaks (2.71, 2.83, 38.59 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASN 90 + HB2 ASN 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 90 - HB3 ASN 24 far 0 52 0 - 9.9-28.4 Violated in 0 structures by 0.00 A. Peak 3689 from cnoeabs.peaks (7.63, 2.83, 38.59 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 90 + HB2 ASN 90 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3691 from cnoeabs.peaks (8.38, 2.71, 38.59 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 90 + HB3 ASN 90 OK 100 100 100 100 2.3-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3692 from cnoeabs.peaks (4.67, 2.71, 38.59 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ASN 90 + HB3 ASN 90 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 57 - HB3 ASN 90 far 0 89 0 - 8.5-35.9 Violated in 0 structures by 0.00 A. Peak 3693 from cnoeabs.peaks (2.83, 2.71, 38.59 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASN 90 + HB3 ASN 90 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 17 - HB3 ASN 90 far 0 93 0 - 7.3-31.4 HE3 LYS 17 - HB3 ASN 90 far 0 73 0 - 7.4-31.5 HB3 ASN 24 - HB3 ASN 90 far 0 71 0 - 9.9-28.4 Violated in 0 structures by 0.00 A. Peak 3694 from cnoeabs.peaks (2.71, 2.71, 38.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASN 90 + HB3 ASN 90 OK 100 100 - 100 Peak 3695 from cnoeabs.peaks (7.63, 2.71, 38.59 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD21 ASN 90 + HB3 ASN 90 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3697 from cnoeabs.peaks (7.72, 4.10, 57.53 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 91 + HA LYS 91 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 91 - HA LYS 14 far 0 97 0 - 9.3-33.6 Violated in 0 structures by 0.00 A. Peak 3698 from cnoeabs.peaks (4.10, 4.10, 57.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LYS 91 + HA LYS 91 OK 100 100 - 100 HA LYS 14 + HA LYS 14 OK 97 97 - 100 Peak 3699 from cnoeabs.peaks (1.79, 4.10, 57.53 ppm; 4.79 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LYS 91 + HA LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 74 - HA LYS 91 far 9 89 10 - 3.2-28.3 QE MET 11 - HA LYS 14 far 0 68 0 - 7.2-10.5 QE MET 11 - HA LYS 91 far 0 73 0 - 8.0-30.1 HD3 LYS 78 - HA LYS 91 far 0 98 0 - 8.4-32.8 HB3 ARG 28 - HA LYS 91 far 0 68 0 - 8.7-36.8 QB ALA 74 - HA LYS 14 far 0 83 0 - 9.3-13.3 HB2 LYS 91 - HA LYS 14 far 0 97 0 - 9.6-34.4 HB2 ARG 28 - HA LYS 91 far 0 99 0 - 9.6-37.6 Violated in 0 structures by 0.00 A. Peak 3700 from cnoeabs.peaks (1.69, 4.10, 57.53 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 91 + HA LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 73 - HA LYS 91 far 0 90 0 - 5.3-31.9 HG2 LYS 78 - HA LYS 91 far 0 93 0 - 7.9-33.8 HB3 LYS 91 - HA LYS 14 far 0 97 0 - 8.1-35.4 HB3 LEU 73 - HA LYS 14 far 0 85 0 - 8.2-11.7 HG2 ARG 28 - HA LYS 91 far 0 65 0 - 9.3-37.9 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (1.35, 4.10, 57.53 ppm; 6.20 A): 2 out of 12 assignments used, quality = 1.00: HG3 LYS 91 + HA LYS 91 OK 100 100 100 100 2.2-3.8 3.9=100 * HG2 LYS 91 + HA LYS 91 OK 100 100 100 100 2.2-3.8 3.9=100 QB ALA 86 - HA LYS 14 poor 19 93 20 - 3.6-16.3 QB ALA 89 - HA LYS 91 lone 12 100 95 13 4.2-7.2 946/2.9=10 QB ALA 86 - HA LYS 91 far 5 97 5 - 5.4-14.7 HB3 LEU 12 - HA LYS 14 lone 2 65 75 3 4.6-7.3 QB ALA 89 - HA LYS 14 far 0 96 0 - 6.8-24.7 HB3 LYS 56 - HA LYS 91 far 0 65 0 - 7.7-39.8 HG3 LYS 91 - HA LYS 14 far 0 97 0 - 8.1-36.2 HG2 LYS 91 - HA LYS 14 far 0 97 0 - 8.6-37.3 QB ALA 67 - HA LYS 91 far 0 83 0 - 8.9-32.7 HB VAL 50 - HA LYS 91 far 0 68 0 - 9.5-34.6 Violated in 0 structures by 0.00 A. Peak 3702 from cnoeabs.peaks (1.35, 4.10, 57.53 ppm; 6.20 A): 2 out of 12 assignments used, quality = 1.00: * HG3 LYS 91 + HA LYS 91 OK 100 100 100 100 2.2-3.8 3.9=100 HG2 LYS 91 + HA LYS 91 OK 100 100 100 100 2.2-3.8 3.9=100 QB ALA 86 - HA LYS 14 poor 19 93 20 - 3.6-16.3 QB ALA 89 - HA LYS 91 lone 12 100 95 13 4.2-7.2 946/2.9=10 QB ALA 86 - HA LYS 91 far 5 97 5 - 5.4-14.7 HB3 LEU 12 - HA LYS 14 lone 2 65 75 3 4.6-7.3 QB ALA 89 - HA LYS 14 far 0 96 0 - 6.8-24.7 HB3 LYS 56 - HA LYS 91 far 0 65 0 - 7.7-39.8 HG3 LYS 91 - HA LYS 14 far 0 97 0 - 8.1-36.2 HG2 LYS 91 - HA LYS 14 far 0 97 0 - 8.6-37.3 QB ALA 67 - HA LYS 91 far 0 83 0 - 8.9-32.7 HB VAL 50 - HA LYS 91 far 0 68 0 - 9.5-34.6 Violated in 0 structures by 0.00 A. Peak 3707 from cnoeabs.peaks (7.72, 1.79, 33.33 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.2-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3708 from cnoeabs.peaks (4.10, 1.79, 33.33 ppm; 5.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 61 - HB2 LYS 91 far 0 65 0 - 9.0-42.6 HA LYS 14 - HB2 LYS 91 far 0 100 0 - 9.6-34.4 Violated in 0 structures by 0.00 A. Peak 3709 from cnoeabs.peaks (1.79, 1.79, 33.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 91 + HB2 LYS 91 OK 100 100 - 100 Peak 3710 from cnoeabs.peaks (1.69, 1.79, 33.33 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 91 + HB2 LYS 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 LYS 78 - HB2 LYS 91 far 0 93 0 - 6.6-34.8 HB3 LEU 73 - HB2 LYS 91 far 0 90 0 - 7.2-33.4 Violated in 0 structures by 0.00 A. Peak 3711 from cnoeabs.peaks (1.35, 1.79, 33.33 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 89 - HB2 LYS 91 far 5 100 5 - 4.2-8.1 QB ALA 86 - HB2 LYS 91 far 0 97 0 - 6.2-16.4 HB3 LYS 56 - HB2 LYS 91 far 0 65 0 - 7.9-40.7 Violated in 0 structures by 0.00 A. Peak 3712 from cnoeabs.peaks (1.35, 1.79, 33.33 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: HG2 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 89 - HB2 LYS 91 far 5 100 5 - 4.2-8.1 QB ALA 86 - HB2 LYS 91 far 0 97 0 - 6.2-16.4 HB3 LYS 56 - HB2 LYS 91 far 0 65 0 - 7.9-40.7 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (1.64, 1.79, 33.33 ppm; 3.72 A increased from 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HD2 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.5-3.9 3.7=98, 3750/1.8=51...(14) HD3 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.5-4.2 3.7=98, 3760/1.8=48...(14) HG LEU 87 - HB2 LYS 91 far 0 63 0 - 8.1-16.5 HB3 LYS 14 - HB2 LYS 91 far 0 98 0 - 9.5-31.9 HG LEU 73 - HB2 LYS 91 far 0 85 0 - 9.6-32.6 Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (1.64, 1.79, 33.33 ppm; 3.72 A increased from 3.50 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.5-4.2 3.7=98, 3760/1.8=48...(14) HD2 LYS 91 + HB2 LYS 91 OK 100 100 100 100 2.5-3.9 3.7=98, 3750/1.8=51...(14) HG LEU 87 - HB2 LYS 91 far 0 65 0 - 8.1-16.5 HB3 LYS 14 - HB2 LYS 91 far 0 97 0 - 9.5-31.9 HG LEU 73 - HB2 LYS 91 far 0 87 0 - 9.6-32.6 Violated in 0 structures by 0.00 A. Peak 3717 from cnoeabs.peaks (7.72, 1.69, 33.33 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 91 + HB3 LYS 91 OK 100 100 100 100 2.2-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3718 from cnoeabs.peaks (4.10, 1.69, 33.33 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 91 + HB3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HA3 GLY 61 - HB3 LYS 91 far 0 65 0 - 8.0-43.3 HA LYS 14 - HB3 LYS 91 far 0 100 0 - 8.1-35.4 Violated in 0 structures by 0.00 A. Peak 3719 from cnoeabs.peaks (1.79, 1.69, 33.33 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 91 + HB3 LYS 91 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 74 - HB3 LYS 91 far 0 89 0 - 4.8-28.8 HD3 LYS 78 - HB3 LYS 91 far 0 98 0 - 5.7-32.3 QE MET 11 - HB3 LYS 91 far 0 73 0 - 9.7-31.3 Violated in 0 structures by 0.00 A. Peak 3720 from cnoeabs.peaks (1.69, 1.69, 33.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 91 + HB3 LYS 91 OK 100 100 - 100 Peak 3721 from cnoeabs.peaks (1.35, 1.69, 33.33 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 91 + HB3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 * HG2 LYS 91 + HB3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 89 - HB3 LYS 91 far 0 100 0 - 5.2-8.1 QB ALA 86 - HB3 LYS 91 far 0 97 0 - 5.5-16.1 HB3 LYS 56 - HB3 LYS 91 far 0 65 0 - 8.1-39.1 QB ALA 67 - HB3 LYS 91 far 0 83 0 - 9.7-34.4 Violated in 0 structures by 0.00 A. Peak 3722 from cnoeabs.peaks (1.35, 1.69, 33.33 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: * HG3 LYS 91 + HB3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 LYS 91 + HB3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 89 - HB3 LYS 91 far 0 100 0 - 5.2-8.1 QB ALA 86 - HB3 LYS 91 far 0 97 0 - 5.5-16.1 HB3 LYS 56 - HB3 LYS 91 far 0 65 0 - 8.1-39.1 QB ALA 67 - HB3 LYS 91 far 0 83 0 - 9.7-34.4 Violated in 0 structures by 0.00 A. Peak 3723 from cnoeabs.peaks (1.64, 1.69, 33.33 ppm; 3.58 A increased from 2.86 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 91 + HB3 LYS 91 OK 98 100 100 98 2.1-3.7 3.7=87, 1.8/3750=50...(9) * HD2 LYS 91 + HB3 LYS 91 OK 98 100 100 98 2.0-3.6 3.7=87, 1.8/3760=47...(9) HG LEU 87 - HB3 LYS 91 far 0 63 0 - 6.7-16.7 HB3 LYS 14 - HB3 LYS 91 far 0 98 0 - 7.8-33.0 HB2 LYS 14 - HB3 LYS 91 far 0 98 0 - 8.6-33.2 Violated in 0 structures by 0.00 A. Peak 3724 from cnoeabs.peaks (1.64, 1.69, 33.33 ppm; 3.58 A increased from 2.86 A): 2 out of 5 assignments used, quality = 1.00: * HD3 LYS 91 + HB3 LYS 91 OK 98 100 100 98 2.1-3.7 3.7=87, 1.8/3750=50...(9) HD2 LYS 91 + HB3 LYS 91 OK 98 100 100 98 2.0-3.6 3.7=87, 1.8/3760=47...(9) HG LEU 87 - HB3 LYS 91 far 0 65 0 - 6.7-16.7 HB3 LYS 14 - HB3 LYS 91 far 0 97 0 - 7.8-33.0 HB2 LYS 14 - HB3 LYS 91 far 0 97 0 - 8.6-33.2 Violated in 0 structures by 0.00 A. Peak 3727 from cnoeabs.peaks (7.72, 1.35, 24.40 ppm; 5.70 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.0-4.7 4.6=100 H LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.2-4.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 3729 from cnoeabs.peaks (1.79, 1.35, 24.40 ppm; 3.55 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 74 - HG3 LYS 91 far 9 89 10 - 2.8-30.4 QB ALA 74 - HG2 LYS 91 far 4 89 5 - 2.3-29.2 HD3 LYS 78 - HG2 LYS 91 far 0 98 0 - 6.8-33.9 HG3 GLU 51 - HG2 LYS 91 far 0 90 0 - 8.0-37.7 HD3 LYS 78 - HG3 LYS 91 far 0 98 0 - 8.3-35.1 HG2 GLU 51 - HG2 LYS 91 far 0 92 0 - 8.4-36.5 QE MET 11 - HG2 LYS 91 far 0 73 0 - 8.9-31.6 HG3 GLU 51 - HG3 LYS 91 far 0 90 0 - 9.0-39.2 HG2 GLU 51 - HG3 LYS 91 far 0 92 0 - 9.4-38.1 HB3 ARG 28 - HG2 LYS 91 far 0 68 0 - 9.8-36.8 HB2 ARG 27 - HG2 LYS 91 far 0 89 0 - 9.9-31.5 Violated in 0 structures by 0.00 A. Peak 3730 from cnoeabs.peaks (1.69, 1.35, 24.40 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: HB3 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 * HB3 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 73 - HG2 LYS 91 far 0 90 0 - 5.2-32.3 HG2 LYS 78 - HG3 LYS 91 far 0 93 0 - 6.8-36.3 HB3 LEU 73 - HG3 LYS 91 far 0 90 0 - 6.8-34.1 HG2 LYS 78 - HG2 LYS 91 far 0 93 0 - 7.6-35.0 HB3 ARG 27 - HG2 LYS 91 far 0 97 0 - 9.4-32.7 Violated in 0 structures by 0.00 A. Peak 3731 from cnoeabs.peaks (1.35, 1.35, 24.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 91 + HG3 LYS 91 OK 100 100 - 100 * HG2 LYS 91 + HG2 LYS 91 OK 100 100 - 100 Peak 3732 from cnoeabs.peaks (1.35, 1.35, 24.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 91 + HG3 LYS 91 OK 100 100 - 100 HG2 LYS 91 + HG2 LYS 91 OK 100 100 - 100 Reference assignment not found: HG3 LYS 91 - HG2 LYS 91 Peak 3733 from cnoeabs.peaks (1.64, 1.35, 24.40 ppm; 3.94 A): 4 out of 12 assignments used, quality = 1.00: HD2 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HG3 LYS 91 far 0 63 0 - 6.0-17.1 HG LEU 87 - HG2 LYS 91 far 0 63 0 - 7.4-17.7 HG LEU 73 - HG2 LYS 91 far 0 85 0 - 7.7-32.9 HB3 LYS 14 - HG3 LYS 91 far 0 98 0 - 8.8-33.7 HB3 LYS 14 - HG2 LYS 91 far 0 98 0 - 9.1-34.7 HG LEU 73 - HG3 LYS 91 far 0 85 0 - 9.3-33.4 HB2 LYS 14 - HG3 LYS 91 far 0 98 0 - 9.4-33.9 HB2 LYS 14 - HG2 LYS 91 far 0 98 0 - 9.5-35.0 Violated in 0 structures by 0.00 A. Peak 3734 from cnoeabs.peaks (1.64, 1.35, 24.40 ppm; 3.94 A): 4 out of 12 assignments used, quality = 1.00: * HD3 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HG3 LYS 91 far 0 65 0 - 6.0-17.1 HG LEU 87 - HG2 LYS 91 far 0 65 0 - 7.4-17.7 HG LEU 73 - HG2 LYS 91 far 0 87 0 - 7.7-32.9 HB3 LYS 14 - HG3 LYS 91 far 0 97 0 - 8.8-33.7 HB3 LYS 14 - HG2 LYS 91 far 0 97 0 - 9.1-34.7 HG LEU 73 - HG3 LYS 91 far 0 87 0 - 9.3-33.4 HB2 LYS 14 - HG3 LYS 91 far 0 97 0 - 9.4-33.9 HB2 LYS 14 - HG2 LYS 91 far 0 97 0 - 9.5-35.0 Violated in 0 structures by 0.00 A. Peak 3737 from cnoeabs.peaks (7.72, 1.35, 24.40 ppm; 5.70 A): 2 out of 2 assignments used, quality = 1.00: H LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.0-4.7 4.6=100 * H LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.2-4.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 3739 from cnoeabs.peaks (1.79, 1.35, 24.40 ppm; 3.55 A): 2 out of 13 assignments used, quality = 1.00: HB2 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 * HB2 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 74 - HG3 LYS 91 far 9 89 10 - 2.8-30.4 QB ALA 74 - HG2 LYS 91 far 4 89 5 - 2.3-29.2 HD3 LYS 78 - HG2 LYS 91 far 0 98 0 - 6.8-33.9 HG3 GLU 51 - HG2 LYS 91 far 0 90 0 - 8.0-37.7 HD3 LYS 78 - HG3 LYS 91 far 0 98 0 - 8.3-35.1 HG2 GLU 51 - HG2 LYS 91 far 0 92 0 - 8.4-36.5 QE MET 11 - HG2 LYS 91 far 0 73 0 - 8.9-31.6 HG3 GLU 51 - HG3 LYS 91 far 0 90 0 - 9.0-39.2 HG2 GLU 51 - HG3 LYS 91 far 0 92 0 - 9.4-38.1 HB3 ARG 28 - HG2 LYS 91 far 0 68 0 - 9.8-36.8 HB2 ARG 27 - HG2 LYS 91 far 0 89 0 - 9.9-31.5 Violated in 0 structures by 0.00 A. Peak 3740 from cnoeabs.peaks (1.69, 1.35, 24.40 ppm; 3.42 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 73 - HG2 LYS 91 far 0 90 0 - 5.2-32.3 HG2 LYS 78 - HG3 LYS 91 far 0 93 0 - 6.8-36.3 HB3 LEU 73 - HG3 LYS 91 far 0 90 0 - 6.8-34.1 HG2 LYS 78 - HG2 LYS 91 far 0 93 0 - 7.6-35.0 HB3 ARG 27 - HG2 LYS 91 far 0 97 0 - 9.4-32.7 Violated in 0 structures by 0.00 A. Peak 3741 from cnoeabs.peaks (1.35, 1.35, 24.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HG3 LYS 91 + HG3 LYS 91 OK 100 100 - 100 HG2 LYS 91 + HG2 LYS 91 OK 100 100 - 100 Reference assignment not found: HG2 LYS 91 - HG3 LYS 91 Peak 3742 from cnoeabs.peaks (1.35, 1.35, 24.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 91 + HG3 LYS 91 OK 100 100 - 100 HG2 LYS 91 + HG2 LYS 91 OK 100 100 - 100 Peak 3743 from cnoeabs.peaks (1.64, 1.35, 24.40 ppm; 3.94 A): 4 out of 12 assignments used, quality = 1.00: * HD2 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HD3 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HG3 LYS 91 far 0 63 0 - 6.0-17.1 HG LEU 87 - HG2 LYS 91 far 0 63 0 - 7.4-17.7 HG LEU 73 - HG2 LYS 91 far 0 85 0 - 7.7-32.9 HB3 LYS 14 - HG3 LYS 91 far 0 98 0 - 8.8-33.7 HB3 LYS 14 - HG2 LYS 91 far 0 98 0 - 9.1-34.7 HG LEU 73 - HG3 LYS 91 far 0 85 0 - 9.3-33.4 HB2 LYS 14 - HG3 LYS 91 far 0 98 0 - 9.4-33.9 HB2 LYS 14 - HG2 LYS 91 far 0 98 0 - 9.5-35.0 Violated in 0 structures by 0.00 A. Peak 3744 from cnoeabs.peaks (1.64, 1.35, 24.40 ppm; 3.94 A): 4 out of 12 assignments used, quality = 1.00: HD3 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 LYS 91 + HG3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HG3 LYS 91 far 0 65 0 - 6.0-17.1 HG LEU 87 - HG2 LYS 91 far 0 65 0 - 7.4-17.7 HG LEU 73 - HG2 LYS 91 far 0 87 0 - 7.7-32.9 HB3 LYS 14 - HG3 LYS 91 far 0 97 0 - 8.8-33.7 HB3 LYS 14 - HG2 LYS 91 far 0 97 0 - 9.1-34.7 HG LEU 73 - HG3 LYS 91 far 0 87 0 - 9.3-33.4 HB2 LYS 14 - HG3 LYS 91 far 0 97 0 - 9.4-33.9 HB2 LYS 14 - HG2 LYS 91 far 0 97 0 - 9.5-35.0 Violated in 0 structures by 0.00 A. Peak 3749 from cnoeabs.peaks (1.79, 1.64, 28.94 ppm; 5.58 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-3.9 3.7=100 HB2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.5-4.2 3.7=100 QB ALA 74 - HD2 LYS 91 far 9 89 10 - 4.4-28.9 HD3 LYS 78 - HD3 LYS 91 far 5 98 5 - 6.2-34.7 QB ALA 74 - HD3 LYS 91 far 4 89 5 - 3.6-30.2 HD3 LYS 78 - HD2 LYS 91 far 0 98 0 - 7.9-33.0 QE MET 11 - HD3 LYS 91 far 0 73 0 - 8.8-31.2 HG3 GLU 51 - HD3 LYS 91 far 0 90 0 - 9.0-38.3 QE MET 11 - HD2 LYS 91 far 0 73 0 - 9.3-30.8 HG3 GLU 51 - HD2 LYS 91 far 0 90 0 - 9.6-37.2 HG2 GLU 51 - HD3 LYS 91 far 0 92 0 - 9.9-37.1 Violated in 0 structures by 0.00 A. Peak 3750 from cnoeabs.peaks (1.69, 1.64, 28.94 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.65: * HB3 LYS 91 + HD2 LYS 91 OK 42 100 70 60 2.0-3.6 3.7=26, 3724/1.8=15...(9) HB3 LYS 91 + HD3 LYS 91 OK 39 100 65 60 2.1-3.7 3.7=26, 3723/1.8=15...(9) HB3 LEU 73 - HD3 LYS 91 far 0 90 0 - 6.3-33.7 HG2 LYS 78 - HD2 LYS 91 far 0 93 0 - 7.1-34.3 HB3 LEU 73 - HD2 LYS 91 far 0 90 0 - 7.8-33.3 HG2 LYS 78 - HD3 LYS 91 far 0 93 0 - 8.0-36.0 Violated in 1 structures by 0.00 A. Peak 3751 from cnoeabs.peaks (1.35, 1.64, 28.94 ppm; 3.83 A): 4 out of 12 assignments used, quality = 1.00: HG3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HG2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 86 - HD2 LYS 91 far 5 97 5 - 3.9-17.3 QB ALA 86 - HD3 LYS 91 far 0 97 0 - 5.1-17.9 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 6.0-9.9 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.1-9.4 HB3 LYS 56 - HD2 LYS 91 far 0 65 0 - 6.6-39.6 HB3 LYS 56 - HD3 LYS 91 far 0 65 0 - 6.7-41.1 QB ALA 67 - HD3 LYS 91 far 0 83 0 - 7.9-34.1 QB ALA 67 - HD2 LYS 91 far 0 83 0 - 8.7-34.2 Violated in 0 structures by 0.00 A. Peak 3752 from cnoeabs.peaks (1.35, 1.64, 28.94 ppm; 3.83 A): 4 out of 12 assignments used, quality = 1.00: * HG3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 86 - HD2 LYS 91 far 5 97 5 - 3.9-17.3 QB ALA 86 - HD3 LYS 91 far 0 97 0 - 5.1-17.9 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 6.0-9.9 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.1-9.4 HB3 LYS 56 - HD2 LYS 91 far 0 65 0 - 6.6-39.6 HB3 LYS 56 - HD3 LYS 91 far 0 65 0 - 6.7-41.1 QB ALA 67 - HD3 LYS 91 far 0 83 0 - 7.9-34.1 QB ALA 67 - HD2 LYS 91 far 0 83 0 - 8.7-34.2 Violated in 0 structures by 0.00 A. Peak 3753 from cnoeabs.peaks (1.64, 1.64, 28.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 LYS 91 + HD2 LYS 91 OK 100 100 - 100 HD3 LYS 91 + HD3 LYS 91 OK 100 100 - 100 Peak 3754 from cnoeabs.peaks (1.64, 1.64, 28.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 91 + HD3 LYS 91 OK 100 100 - 100 HD2 LYS 91 + HD2 LYS 91 OK 100 100 - 100 Reference assignment not found: HD3 LYS 91 - HD2 LYS 91 Peak 3755 from cnoeabs.peaks (2.96, 1.64, 28.94 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: HE3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HE2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 70 - HD3 LYS 91 far 0 85 0 - 6.0-37.7 HB3 HIS 15 - HD3 LYS 91 far 0 100 0 - 6.6-36.8 HB3 HIS 15 - HD2 LYS 91 far 0 100 0 - 7.1-35.6 HB2 TYR 70 - HD2 LYS 91 far 0 85 0 - 7.6-37.9 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.5-48.7 Violated in 0 structures by 0.00 A. Peak 3756 from cnoeabs.peaks (2.96, 1.64, 28.94 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: * HE3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 70 - HD3 LYS 91 far 0 85 0 - 6.0-37.7 HB3 HIS 15 - HD3 LYS 91 far 0 100 0 - 6.6-36.8 HB3 HIS 15 - HD2 LYS 91 far 0 100 0 - 7.1-35.6 HB2 TYR 70 - HD2 LYS 91 far 0 85 0 - 7.6-37.9 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.5-48.7 Violated in 0 structures by 0.00 A. Peak 3759 from cnoeabs.peaks (1.79, 1.64, 28.94 ppm; 5.58 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.5-4.2 3.7=100 HB2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-3.9 3.7=100 QB ALA 74 - HD2 LYS 91 far 9 89 10 - 4.4-28.9 HD3 LYS 78 - HD3 LYS 91 far 5 98 5 - 6.2-34.7 QB ALA 74 - HD3 LYS 91 far 4 89 5 - 3.6-30.2 HD3 LYS 78 - HD2 LYS 91 far 0 98 0 - 7.9-33.0 QE MET 11 - HD3 LYS 91 far 0 73 0 - 8.8-31.2 HG3 GLU 51 - HD3 LYS 91 far 0 90 0 - 9.0-38.3 QE MET 11 - HD2 LYS 91 far 0 73 0 - 9.3-30.8 HG3 GLU 51 - HD2 LYS 91 far 0 90 0 - 9.6-37.2 HG2 GLU 51 - HD3 LYS 91 far 0 92 0 - 9.9-37.1 Violated in 0 structures by 0.00 A. Peak 3760 from cnoeabs.peaks (1.69, 1.64, 28.94 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.65: HB3 LYS 91 + HD2 LYS 91 OK 42 100 70 60 2.0-3.6 3.7=26, 3724/1.8=15...(9) * HB3 LYS 91 + HD3 LYS 91 OK 39 100 65 60 2.1-3.7 3.7=26, 3723/1.8=15...(9) HB3 LEU 73 - HD3 LYS 91 far 0 90 0 - 6.3-33.7 HG2 LYS 78 - HD2 LYS 91 far 0 93 0 - 7.1-34.3 HB3 LEU 73 - HD2 LYS 91 far 0 90 0 - 7.8-33.3 HG2 LYS 78 - HD3 LYS 91 far 0 93 0 - 8.0-36.0 Violated in 1 structures by 0.00 A. Peak 3761 from cnoeabs.peaks (1.35, 1.64, 28.94 ppm; 3.83 A): 4 out of 12 assignments used, quality = 1.00: * HG2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 86 - HD2 LYS 91 far 5 97 5 - 3.9-17.3 QB ALA 86 - HD3 LYS 91 far 0 97 0 - 5.1-17.9 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 6.0-9.9 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.1-9.4 HB3 LYS 56 - HD2 LYS 91 far 0 65 0 - 6.6-39.6 HB3 LYS 56 - HD3 LYS 91 far 0 65 0 - 6.7-41.1 QB ALA 67 - HD3 LYS 91 far 0 83 0 - 7.9-34.1 QB ALA 67 - HD2 LYS 91 far 0 83 0 - 8.7-34.2 Violated in 0 structures by 0.00 A. Peak 3762 from cnoeabs.peaks (1.35, 1.64, 28.94 ppm; 3.83 A): 4 out of 12 assignments used, quality = 1.00: HG2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HG3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 86 - HD2 LYS 91 far 5 97 5 - 3.9-17.3 QB ALA 86 - HD3 LYS 91 far 0 97 0 - 5.1-17.9 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 6.0-9.9 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.1-9.4 HB3 LYS 56 - HD2 LYS 91 far 0 65 0 - 6.6-39.6 HB3 LYS 56 - HD3 LYS 91 far 0 65 0 - 6.7-41.1 QB ALA 67 - HD3 LYS 91 far 0 83 0 - 7.9-34.1 QB ALA 67 - HD2 LYS 91 far 0 83 0 - 8.7-34.2 Violated in 0 structures by 0.00 A. Peak 3763 from cnoeabs.peaks (1.64, 1.64, 28.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: HD3 LYS 91 + HD3 LYS 91 OK 100 100 - 100 HD2 LYS 91 + HD2 LYS 91 OK 100 100 - 100 Reference assignment not found: HD2 LYS 91 - HD3 LYS 91 Peak 3764 from cnoeabs.peaks (1.64, 1.64, 28.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 LYS 91 + HD3 LYS 91 OK 100 100 - 100 HD2 LYS 91 + HD2 LYS 91 OK 100 100 - 100 Peak 3765 from cnoeabs.peaks (2.96, 1.64, 28.94 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: * HE2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 70 - HD3 LYS 91 far 0 85 0 - 6.0-37.7 HB3 HIS 15 - HD3 LYS 91 far 0 100 0 - 6.6-36.8 HB3 HIS 15 - HD2 LYS 91 far 0 100 0 - 7.1-35.6 HB2 TYR 70 - HD2 LYS 91 far 0 85 0 - 7.6-37.9 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.5-48.7 Violated in 0 structures by 0.00 A. Peak 3766 from cnoeabs.peaks (2.96, 1.64, 28.94 ppm; 3.72 A): 4 out of 9 assignments used, quality = 1.00: HE2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HE3 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 TYR 70 - HD3 LYS 91 far 0 85 0 - 6.0-37.7 HB3 HIS 15 - HD3 LYS 91 far 0 100 0 - 6.6-36.8 HB3 HIS 15 - HD2 LYS 91 far 0 100 0 - 7.1-35.6 HB2 TYR 70 - HD2 LYS 91 far 0 85 0 - 7.6-37.9 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.5-48.7 Violated in 0 structures by 0.00 A. Peak 3767 from cnoeabs.peaks (7.72, 2.96, 41.86 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.99: H LYS 91 + HE3 LYS 91 OK 94 100 95 99 4.4-6.8 6.7=80, 944/5.0=80...(5) * H LYS 91 + HE2 LYS 91 OK 84 100 85 99 4.3-7.4 6.7=80, 944/5.0=80...(5) Violated in 0 structures by 0.00 A. Peak 3773 from cnoeabs.peaks (1.64, 2.96, 41.86 ppm; 3.49 A): 4 out of 11 assignments used, quality = 1.00: HD2 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HD2 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 14 - HE3 LYS 91 far 0 98 0 - 5.4-34.9 HB2 LYS 14 - HE3 LYS 91 far 0 98 0 - 5.9-35.0 HG LEU 87 - HE2 LYS 91 far 0 63 0 - 6.1-19.6 HB3 LYS 14 - HE2 LYS 91 far 0 98 0 - 6.5-36.1 HB2 LYS 14 - HE2 LYS 91 far 0 98 0 - 7.3-36.3 HG LEU 87 - HE3 LYS 91 far 0 63 0 - 7.3-19.7 HG LEU 73 - HE2 LYS 91 far 0 85 0 - 9.2-34.1 Violated in 0 structures by 0.00 A. Peak 3774 from cnoeabs.peaks (1.64, 2.96, 41.86 ppm; 3.49 A): 4 out of 11 assignments used, quality = 1.00: * HD3 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 14 - HE3 LYS 91 far 0 97 0 - 5.4-34.9 HB2 LYS 14 - HE3 LYS 91 far 0 97 0 - 5.9-35.0 HG LEU 87 - HE2 LYS 91 far 0 65 0 - 6.1-19.6 HB3 LYS 14 - HE2 LYS 91 far 0 97 0 - 6.5-36.1 HB2 LYS 14 - HE2 LYS 91 far 0 97 0 - 7.3-36.3 HG LEU 87 - HE3 LYS 91 far 0 65 0 - 7.3-19.7 HG LEU 73 - HE2 LYS 91 far 0 87 0 - 9.2-34.1 Violated in 0 structures by 0.00 A. Peak 3775 from cnoeabs.peaks (2.96, 2.96, 41.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HE2 LYS 91 + HE2 LYS 91 OK 100 100 - 100 HE3 LYS 91 + HE3 LYS 91 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 HE3 LYS 31 + HE3 LYS 31 OK 98 98 - 100 Peak 3776 from cnoeabs.peaks (2.96, 2.96, 41.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 91 + HE2 LYS 91 OK 100 100 - 100 HE3 LYS 91 + HE3 LYS 91 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 HE3 LYS 31 + HE3 LYS 31 OK 98 98 - 100 Reference assignment not found: HE3 LYS 91 - HE2 LYS 91 Peak 3777 from cnoeabs.peaks (7.72, 2.96, 41.86 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.99: * H LYS 91 + HE3 LYS 91 OK 94 100 95 99 4.4-6.8 6.7=80, 944/5.0=80...(5) H LYS 91 + HE2 LYS 91 OK 84 100 85 99 4.3-7.4 6.7=80, 944/5.0=80...(5) Violated in 0 structures by 0.00 A. Peak 3783 from cnoeabs.peaks (1.64, 2.96, 41.86 ppm; 3.49 A): 4 out of 11 assignments used, quality = 1.00: * HD2 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 14 - HE3 LYS 91 far 0 98 0 - 5.4-34.9 HB2 LYS 14 - HE3 LYS 91 far 0 98 0 - 5.9-35.0 HG LEU 87 - HE2 LYS 91 far 0 63 0 - 6.1-19.6 HB3 LYS 14 - HE2 LYS 91 far 0 98 0 - 6.5-36.1 HB2 LYS 14 - HE2 LYS 91 far 0 98 0 - 7.3-36.3 HG LEU 87 - HE3 LYS 91 far 0 63 0 - 7.3-19.7 HG LEU 73 - HE2 LYS 91 far 0 85 0 - 9.2-34.1 Violated in 0 structures by 0.00 A. Peak 3784 from cnoeabs.peaks (1.64, 2.96, 41.86 ppm; 3.49 A): 4 out of 11 assignments used, quality = 1.00: HD3 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 * HD3 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 + HE3 LYS 91 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 91 + HE2 LYS 91 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 14 - HE3 LYS 91 far 0 97 0 - 5.4-34.9 HB2 LYS 14 - HE3 LYS 91 far 0 97 0 - 5.9-35.0 HG LEU 87 - HE2 LYS 91 far 0 65 0 - 6.1-19.6 HB3 LYS 14 - HE2 LYS 91 far 0 97 0 - 6.5-36.1 HB2 LYS 14 - HE2 LYS 91 far 0 97 0 - 7.3-36.3 HG LEU 87 - HE3 LYS 91 far 0 65 0 - 7.3-19.7 HG LEU 73 - HE2 LYS 91 far 0 87 0 - 9.2-34.1 Violated in 0 structures by 0.00 A. Peak 3785 from cnoeabs.peaks (2.96, 2.96, 41.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 91 + HE2 LYS 91 OK 100 100 - 100 HE3 LYS 91 + HE3 LYS 91 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 HE3 LYS 31 + HE3 LYS 31 OK 98 98 - 100 Reference assignment not found: HE2 LYS 91 - HE3 LYS 91 Peak 3786 from cnoeabs.peaks (2.96, 2.96, 41.86 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: HE2 LYS 91 + HE2 LYS 91 OK 100 100 - 100 * HE3 LYS 91 + HE3 LYS 91 OK 100 100 - 100 HE2 LYS 31 + HE2 LYS 31 OK 99 99 - 100 HE3 LYS 31 + HE3 LYS 31 OK 98 98 - 100 Peak 3787 from cnoeabs.peaks (8.10, 4.58, 56.14 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * H MET 11 + HA HIS 10 OK 100 100 100 100 2.1-3.6 3.6=100 H ALA 89 - HA HIS 10 far 0 99 0 - 9.5-33.6 Violated in 0 structures by 0.00 A. Peak 3788 from cnoeabs.peaks (8.10, 3.06, 30.02 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * H MET 11 + HB2 HIS 10 OK 100 100 100 100 2.1-4.7 4.2=100 H MET 11 + HB3 HIS 10 OK 100 100 100 100 1.9-4.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 3789 from cnoeabs.peaks (8.10, 3.06, 30.02 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * H MET 11 + HB3 HIS 10 OK 100 100 100 100 1.9-4.5 4.2=100 H MET 11 + HB2 HIS 10 OK 100 100 100 100 2.1-4.7 4.2=100 Violated in 0 structures by 0.00 A. Peak 3791 from cnoeabs.peaks (7.86, 4.32, 55.35 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 12 + HA MET 11 OK 100 100 100 100 2.2-3.4 7=100, 951/3.0=33...(8) H LYS 65 - HA LYS 44 far 0 63 0 - 9.7-11.0 H LYS 65 - HA MET 11 far 0 97 0 - 9.9-15.1 Violated in 1 structures by 0.00 A. Peak 3792 from cnoeabs.peaks (7.86, 1.89, 32.10 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 12 + HB2 MET 11 OK 100 100 100 100 2.2-4.7 4.2=100 H LEU 12 + HB3 MET 11 OK 100 100 100 100 3.5-4.7 4.2=100 H LYS 65 - HB2 MET 11 far 0 97 0 - 7.1-14.9 H LYS 65 - HB3 MET 11 far 0 96 0 - 7.3-14.2 Violated in 0 structures by 0.00 A. Peak 3793 from cnoeabs.peaks (7.86, 1.89, 32.10 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: * H LEU 12 + HB3 MET 11 OK 100 100 100 100 3.5-4.7 4.2=100 H LEU 12 + HB2 MET 11 OK 100 100 100 100 2.2-4.7 4.2=100 H LYS 65 - HB2 MET 11 far 0 96 0 - 7.1-14.9 H LYS 65 - HB3 MET 11 far 0 97 0 - 7.3-14.2 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (7.86, 2.31, 31.62 ppm; 5.53 A increased from 5.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 12 + HG2 MET 11 OK 99 100 100 99 3.6-6.0 7/4.0=90, 3795/1.8=75...(5) H PHE 80 + HB2 PRO 81 OK 59 69 85 100 5.3-6.4 5879/3.0=94, 5906/3.0=90...(8) H LYS 65 - HG2 MET 11 far 0 97 0 - 6.7-13.5 Violated in 0 structures by 0.00 A. Peak 3795 from cnoeabs.peaks (7.86, 2.25, 31.62 ppm; 5.84 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 12 + HG3 MET 11 OK 100 100 100 100 2.2-6.0 7/1146=97, 11=84...(4) H LYS 65 - HG3 MET 11 far 0 97 0 - 6.9-12.8 Violated in 1 structures by 0.01 A. Peak 3797 from cnoeabs.peaks (8.44, 4.61, 53.77 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + HA LEU 12 OK 100 100 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3798 from cnoeabs.peaks (8.44, 1.60, 43.73 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + HB2 LEU 12 OK 100 100 100 100 1.9-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 3799 from cnoeabs.peaks (8.44, 1.38, 43.73 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + HB3 LEU 12 OK 100 100 100 100 1.8-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 3801 from cnoeabs.peaks (8.44, 0.74, 24.91 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + QD1 LEU 12 OK 100 100 100 100 1.9-5.2 3802/2.1=96, 16/3.1=88...(12) Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (8.44, 0.66, 22.70 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H THR 13 + QD2 LEU 12 OK 100 100 100 100 3.3-4.5 19=80, 3.6/1195=78...(13) Violated in 0 structures by 0.00 A. Peak 3803 from cnoeabs.peaks (8.88, 4.33, 60.93 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 14 + HA THR 13 OK 100 100 100 100 2.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3804 from cnoeabs.peaks (8.88, 4.48, 70.50 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 14 + HB THR 13 OK 100 100 100 100 1.9-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 3805 from cnoeabs.peaks (8.88, 1.10, 21.44 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 14 + QG2 THR 13 OK 100 100 100 100 1.8-3.7 4.1=100 H SER 62 + QG1 VAL 66 OK 73 73 100 100 2.3-2.5 3.6/5379=75, 3.6/5378=71...(7) H SER 62 - QG2 THR 38 far 0 57 0 - 8.0-11.0 H LYS 14 - QG1 VAL 66 far 0 80 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3806 from cnoeabs.peaks (7.93, 4.10, 57.39 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: * H HIS 15 + HA LYS 14 OK 100 100 100 100 2.1-3.6 3.6=100 H HIS 15 - HA LYS 91 far 0 97 0 - 7.7-33.0 Violated in 0 structures by 0.00 A. Peak 3807 from cnoeabs.peaks (7.93, 1.65, 31.92 ppm; 5.80 A): 2 out of 3 assignments used, quality = 1.00: H HIS 15 + HB3 LYS 14 OK 100 100 100 100 1.9-4.4 4.7=100 * H HIS 15 + HB2 LYS 14 OK 100 100 100 100 2.0-4.6 4.7=100 HD21 ASN 18 - HB2 LYS 14 far 0 96 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 3808 from cnoeabs.peaks (7.93, 1.65, 31.92 ppm; 5.80 A): 2 out of 3 assignments used, quality = 1.00: * H HIS 15 + HB3 LYS 14 OK 100 100 100 100 1.9-4.4 4.7=100 H HIS 15 + HB2 LYS 14 OK 100 100 100 100 2.0-4.6 4.7=100 HD21 ASN 18 - HB2 LYS 14 far 0 96 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 3815 from cnoeabs.peaks (8.29, 4.72, 55.05 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 16 + HA HIS 15 OK 100 100 100 100 2.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3816 from cnoeabs.peaks (8.29, 3.33, 29.33 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 16 + HB2 HIS 15 OK 100 100 100 100 2.2-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 3817 from cnoeabs.peaks (8.29, 2.96, 29.33 ppm; 5.66 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 16 + HB3 HIS 15 OK 100 100 100 100 1.9-4.5 4.5=100 H GLU 77 - HB3 HIS 15 far 0 65 0 - 9.0-16.7 H LEU 85 - HB3 HIS 15 far 0 87 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 3819 from cnoeabs.peaks (7.60, 3.67, 45.70 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 17 + HA2 GLY 16 OK 100 100 100 100 2.4-3.5 3.6=100 H VAL 20 - HA2 GLY 16 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 3820 from cnoeabs.peaks (7.60, 3.97, 45.70 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 17 + HA3 GLY 16 OK 100 100 100 100 2.2-3.6 3.6=100 H VAL 20 - HA3 GLY 16 far 0 100 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 3821 from cnoeabs.peaks (8.78, 4.45, 54.36 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 18 + HA LYS 17 OK 100 100 100 100 2.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3822 from cnoeabs.peaks (8.78, 1.72, 34.03 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: H ASN 18 + HB3 LYS 17 OK 99 100 100 99 3.4-4.5 4.6=76, 43/3.0=75...(10) * H ASN 18 + HB2 LYS 17 OK 99 100 100 99 3.2-4.6 4.6=76, 43/3.0=75...(8) H GLY 54 - HB3 LYS 31 far 0 71 0 - 7.3-9.1 H PHE 57 - HB3 LYS 31 far 0 62 0 - 7.9-9.6 H LEU 34 - HB3 LYS 31 far 0 68 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3823 from cnoeabs.peaks (8.78, 1.72, 34.03 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: * H ASN 18 + HB3 LYS 17 OK 99 100 100 99 3.4-4.5 4.6=76, 43/3.0=75...(10) H ASN 18 + HB2 LYS 17 OK 99 100 100 99 3.2-4.6 4.6=76, 43/3.0=75...(8) H GLY 54 - HB3 LYS 31 far 0 74 0 - 7.3-9.1 H PHE 57 - HB3 LYS 31 far 0 64 0 - 7.9-9.6 H LEU 34 - HB3 LYS 31 far 0 70 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3824 from cnoeabs.peaks (8.78, 1.24, 24.91 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: * H ASN 18 + HG2 LYS 17 OK 100 100 100 100 3.6-5.0 4.9=84, 43/1333=75...(8) H LEU 34 + QD1 LEU 34 OK 72 72 100 100 4.2-4.4 4.7=98, 663/3.1=87...(10) Violated in 0 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (8.78, 1.27, 24.91 ppm; 5.44 A increased from 5.12 A): 2 out of 3 assignments used, quality = 1.00: * H ASN 18 + HG3 LYS 17 OK 100 100 100 100 3.6-5.7 4.9=100 H PHE 57 + HG3 LYS 56 OK 50 50 100 100 5.2-5.4 251/1.8=89, 3991/4.0=75...(10) H GLY 54 - HG3 LYS 56 far 0 59 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (8.78, 1.51, 28.78 ppm; 5.64 A increased from 5.31 A): 4 out of 4 assignments used, quality = 1.00: H ASN 18 + HD3 LYS 17 OK 99 100 100 99 3.3-6.1 43/5.1=74, 3824/3.0=50...(8) H GLY 54 + HD2 LYS 56 OK 70 76 100 93 4.5-6.0 986/5167=76...(9) H PHE 57 + HD2 LYS 56 OK 66 66 100 100 4.8-5.5 251/3.0=81, 250/3.4=73...(11) * H ASN 18 + HD2 LYS 17 OK 39 100 40 99 4.0-6.8 43/5.1=74, 3824/3.0=50...(8) Violated in 0 structures by 0.00 A. Peak 3830 from cnoeabs.peaks (7.59, 4.02, 50.75 ppm; 5.11 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + HD2 PRO 19 OK 100 100 100 100 2.6-3.8 57=100, 58/1.8=98...(15) H LYS 17 - HD2 PRO 19 far 10 100 10 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 3831 from cnoeabs.peaks (7.59, 3.79, 50.75 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + HD3 PRO 19 OK 100 100 100 100 2.6-3.8 58=100, 57/1.8=82...(15) H LYS 17 - HD3 PRO 19 far 0 100 0 - 5.3-7.6 Violated in 0 structures by 0.00 A. Peak 3832 from cnoeabs.peaks (7.59, 3.99, 64.88 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + HA PRO 19 OK 100 100 100 100 3.5-3.6 3.5=100 H LYS 17 - HA PRO 19 far 0 100 0 - 6.1-8.1 Violated in 0 structures by 0.00 A. Peak 3833 from cnoeabs.peaks (7.59, 1.98, 32.46 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 20 + HB2 PRO 19 OK 100 100 100 100 3.1-3.4 3.5=100 H VAL 20 + HB3 PRO 19 OK 100 100 100 100 4.0-4.2 3.5=100 H LYS 17 - HB3 PRO 19 far 0 100 0 - 6.8-9.2 H LYS 17 - HB2 PRO 19 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3834 from cnoeabs.peaks (7.59, 1.98, 32.46 ppm; 4.43 A): 2 out of 4 assignments used, quality = 1.00: * H VAL 20 + HB3 PRO 19 OK 100 100 100 100 4.0-4.2 3.5=100 H VAL 20 + HB2 PRO 19 OK 100 100 100 100 3.1-3.4 3.5=100 H LYS 17 - HB3 PRO 19 far 0 100 0 - 6.8-9.2 H LYS 17 - HB2 PRO 19 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3835 from cnoeabs.peaks (7.59, 1.96, 28.00 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + HG2 PRO 19 OK 100 100 100 100 2.1-2.4 56/1.8=93, 4.9=91...(11) H LYS 17 - HG2 PRO 19 far 0 100 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 3836 from cnoeabs.peaks (7.59, 1.87, 28.00 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 20 + HG3 PRO 19 OK 100 100 100 100 3.7-3.9 4.9=100 H LYS 17 - HG3 PRO 19 far 0 100 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 3837 from cnoeabs.peaks (7.12, 3.38, 65.78 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HA VAL 20 OK 100 100 100 100 3.6-3.6 3.5=100 HD22 ASN 18 - HA VAL 20 far 10 100 10 - 4.5-7.4 Violated in 0 structures by 0.00 A. Peak 3838 from cnoeabs.peaks (7.12, 1.94, 31.44 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + HB VAL 20 OK 100 100 100 100 2.5-2.8 61=100, 62/2.1=67...(9) HD22 ASN 18 + HB VAL 20 OK 43 100 55 78 2.1-4.7 6065/1491=20...(11) Violated in 0 structures by 0.00 A. Peak 3839 from cnoeabs.peaks (7.12, 0.74, 20.54 ppm; 3.91 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + QG1 VAL 20 OK 100 100 100 100 2.4-2.8 62=100, 61/2.1=86...(16) HD22 ASN 18 + QG1 VAL 20 OK 48 100 55 88 3.5-5.5 6065/1496=26...(12) Violated in 0 structures by 0.00 A. Peak 3840 from cnoeabs.peaks (7.12, 0.73, 22.47 ppm; 4.12 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + QG2 VAL 20 OK 100 100 100 100 3.9-4.1 4.3=91, 61/2.1=91...(12) HD22 ASN 18 + QG2 VAL 20 OK 60 100 65 92 2.8-5.4 6065/570=33, 3838/2.1=26...(15) Violated in 0 structures by 0.00 A. Peak 3841 from cnoeabs.peaks (8.23, 4.14, 57.74 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HA MET 21 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3842 from cnoeabs.peaks (8.23, 2.06, 32.01 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HB2 MET 21 OK 100 100 100 100 3.6-3.8 67/1.8=88, 4.6=64...(7) Violated in 0 structures by 0.00 A. Peak 3843 from cnoeabs.peaks (8.23, 2.15, 32.01 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HB3 MET 21 OK 100 100 100 100 2.3-2.5 67=100, 3842/1.8=78...(9) Violated in 0 structures by 0.00 A. Peak 3844 from cnoeabs.peaks (8.23, 2.63, 32.07 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HG2 MET 21 OK 100 100 100 100 3.7-4.0 67/2.9=79, 64/1527=75...(10) Violated in 0 structures by 0.00 A. Peak 3845 from cnoeabs.peaks (8.23, 2.46, 32.07 ppm; 4.81 A increased from 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HG3 MET 21 OK 100 100 100 100 4.6-4.7 3844/1.8=89, 67/2.9=88...(10) Violated in 0 structures by 0.00 A. Peak 3846 from cnoeabs.peaks (8.23, 2.06, 17.06 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 22 + QE MET 21 OK 100 100 100 100 3.5-4.3 67/1544=100, 3844/3.4=93...(10) H VAL 66 - QE MET 21 far 0 60 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3847 from cnoeabs.peaks (8.38, 3.89, 59.27 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 23 + HA GLU 22 OK 100 100 100 100 3.6-3.6 3.6=100 H ASN 90 - HA GLU 22 far 0 99 0 - 8.0-28.8 Violated in 0 structures by 0.00 A. Peak 3848 from cnoeabs.peaks (8.38, 1.84, 29.30 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 23 + HB2 GLU 22 OK 100 100 100 100 2.6-3.9 73=100, 74/1.8=77...(9) H ASN 90 - HB2 GLU 22 far 0 99 0 - 9.1-27.7 Violated in 0 structures by 0.00 A. Peak 3849 from cnoeabs.peaks (8.38, 1.94, 29.30 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 23 + HB3 GLU 22 OK 100 100 100 100 3.4-3.9 74=100, 73/1.8=93...(8) H ASN 90 - HB3 GLU 22 far 0 99 0 - 7.5-27.6 H ASN 90 - HB2 GLU 77 far 0 83 0 - 8.6-25.0 Violated in 0 structures by 0.00 A. Peak 3850 from cnoeabs.peaks (8.38, 2.07, 36.01 ppm; 5.38 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 23 + HG2 GLU 22 OK 100 100 100 100 2.6-3.4 5.0=100 H ASN 90 - HG2 GLU 22 far 0 99 0 - 9.0-25.5 Violated in 0 structures by 0.00 A. Peak 3851 from cnoeabs.peaks (8.38, 2.12, 36.01 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + HG3 GLU 22 OK 100 100 100 100 1.8-2.3 5.0=100 Violated in 0 structures by 0.00 A. Peak 3852 from cnoeabs.peaks (7.74, 3.93, 57.73 ppm; 4.68 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 24 + HA LEU 23 OK 100 100 100 100 3.5-3.5 3.6=100 H ASN 24 - HA LEU 73 far 0 80 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 3853 from cnoeabs.peaks (7.74, 2.02, 40.48 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 24 + HB2 LEU 23 OK 100 100 100 100 2.7-2.9 4.6=100 H ASN 24 - HE3 LYS 68 far 0 38 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3854 from cnoeabs.peaks (7.74, 1.26, 40.48 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HB3 LEU 23 OK 100 100 100 100 3.9-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 3856 from cnoeabs.peaks (7.74, 0.91, 26.04 ppm; 6.19 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + QD2 LEU 23 OK 100 100 100 100 4.0-4.3 5.0=100 Violated in 0 structures by 0.00 A. Peak 3857 from cnoeabs.peaks (7.74, 0.79, 22.27 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + QD1 LEU 23 OK 100 100 100 100 4.5-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 3858 from cnoeabs.peaks (7.36, 4.63, 54.70 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + HA ASN 24 OK 100 100 100 100 3.4-3.5 3.6=100 H ALA 75 - HA ASN 24 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 3859 from cnoeabs.peaks (7.36, 2.92, 38.33 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + HB2 ASN 24 OK 100 100 100 100 3.2-3.4 86=100, 87/1.8=91...(6) H ALA 75 - HB2 ASP 53 far 0 60 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3860 from cnoeabs.peaks (7.36, 2.86, 38.33 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 25 + HB3 ASN 24 OK 100 100 100 100 3.5-3.6 87=100, 86/1.8=93...(7) H GLU 25 - HB3 ASN 18 far 0 90 0 - 8.4-9.2 H GLU 25 - HB2 ASN 90 far 0 52 0 - 8.5-28.7 H GLU 25 - HB2 ASN 18 far 0 90 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3861 from cnoeabs.peaks (7.27, 3.97, 57.78 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HA GLU 25 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3862 from cnoeabs.peaks (7.27, 1.99, 29.47 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB2 GLU 25 OK 100 100 100 100 2.9-3.6 92=100, 90/599=78...(7) Violated in 0 structures by 0.00 A. Peak 3863 from cnoeabs.peaks (7.27, 2.10, 29.47 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HB3 GLU 25 OK 100 100 100 100 3.7-4.2 92/1.8=86, 4.6=76...(9) Violated in 0 structures by 0.00 A. Peak 3864 from cnoeabs.peaks (7.27, 2.22, 36.17 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HG2 GLU 25 OK 100 100 100 100 3.1-4.9 4.9=96, 90/601=85...(6) Violated in 0 structures by 0.00 A. Peak 3865 from cnoeabs.peaks (7.27, 2.44, 36.17 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 26 + HG3 GLU 25 OK 100 100 100 100 2.5-4.9 4.9=100 Violated in 0 structures by 0.00 A. Peak 3866 from cnoeabs.peaks (8.16, 4.10, 56.05 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HA LYS 26 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3867 from cnoeabs.peaks (8.16, 1.31, 33.48 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HB2 LYS 26 OK 100 100 100 100 3.7-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 3868 from cnoeabs.peaks (8.16, 1.52, 33.48 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HB3 LYS 26 OK 100 100 100 100 2.5-2.6 618=100, 98/1.8=84...(10) Violated in 0 structures by 0.00 A. Peak 3869 from cnoeabs.peaks (8.16, 0.75, 23.98 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HG2 LYS 26 OK 100 100 100 100 3.8-4.8 99/2.9=97, 96/607=95...(8) Violated in 0 structures by 0.00 A. Peak 3870 from cnoeabs.peaks (8.16, 1.21, 23.98 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HG3 LYS 26 OK 100 100 100 100 3.8-4.7 101=100, 99/2.9=99...(9) Violated in 0 structures by 0.00 A. Peak 3875 from cnoeabs.peaks (8.35, 4.62, 52.51 ppm; 3.46 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + HA ARG 27 OK 100 100 100 100 2.2-2.3 107=100, 109/3.0=59...(10) Violated in 0 structures by 0.00 A. Peak 3876 from cnoeabs.peaks (8.35, 1.77, 32.72 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + HB2 ARG 27 OK 100 100 100 100 4.2-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3877 from cnoeabs.peaks (8.35, 1.70, 32.72 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + HB3 ARG 27 OK 100 100 100 100 3.0-3.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 3878 from cnoeabs.peaks (8.35, 1.42, 26.70 ppm; 5.85 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 28 + HG2 ARG 27 OK 100 100 100 100 3.9-4.2 5.0=100 H ASN 90 - HG2 ARG 27 far 0 68 0 - 8.8-29.7 Violated in 0 structures by 0.00 A. Peak 3879 from cnoeabs.peaks (8.35, 1.52, 26.70 ppm; 6.07 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 28 + HG3 ARG 27 OK 100 100 100 100 4.5-4.8 5.0=100 H ASN 90 - HG3 ARG 27 far 0 68 0 - 8.7-29.2 Violated in 0 structures by 0.00 A. Peak 3880 from cnoeabs.peaks (8.35, 3.18, 42.18 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 28 + HD2 ARG 27 OK 100 100 100 100 2.8-3.2 113/1.8=95, 109/3.5=85...(8) H ASN 90 - HD2 ARG 27 far 0 68 0 - 9.6-31.5 Violated in 0 structures by 0.00 A. Peak 3881 from cnoeabs.peaks (8.35, 3.59, 42.18 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * H ARG 28 + HD3 ARG 27 OK 100 100 100 100 2.1-2.8 113=100, 107/1765=88...(9) H ASN 90 - HD3 ARG 27 far 0 68 0 - 9.2-31.9 Violated in 0 structures by 0.00 A. Peak 3882 from cnoeabs.peaks (8.59, 4.41, 55.68 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + HA ARG 28 OK 100 100 100 100 2.2-3.0 115=100, 967/4588=28...(15) Violated in 0 structures by 0.00 A. Peak 3883 from cnoeabs.peaks (8.59, 1.79, 30.87 ppm; 4.13 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 29 + HB2 ARG 28 OK 100 100 100 100 2.3-4.4 115/3.0=81, 4.6=70...(16) H GLY 29 + HB3 ARG 28 OK 83 83 100 100 2.6-4.6 115/3.0=81, 4.6=70...(18) Violated in 0 structures by 0.00 A. Peak 3884 from cnoeabs.peaks (8.59, 1.77, 30.87 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 29 + HB3 ARG 28 OK 100 100 100 100 2.6-4.6 115/3.0=80, 4.6=69...(18) H GLY 29 + HB2 ARG 28 OK 83 83 100 100 2.3-4.4 115/3.0=80, 4.6=69...(16) Violated in 0 structures by 0.00 A. Peak 3885 from cnoeabs.peaks (8.59, 1.66, 27.04 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 29 + HG2 ARG 28 OK 95 100 95 100 2.9-5.2 115/3.8=73, 4.9=69...(17) H GLY 29 + HG3 ARG 28 OK 95 100 95 100 3.6-5.5 115/3.8=73, 4.9=69...(17) Violated in 1 structures by 0.00 A. Peak 3886 from cnoeabs.peaks (8.59, 1.66, 27.04 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 29 + HG3 ARG 28 OK 95 100 95 100 3.6-5.5 115/3.8=73, 4.9=69...(17) H GLY 29 + HG2 ARG 28 OK 95 100 95 100 2.9-5.2 115/3.8=73, 4.9=69...(17) Violated in 1 structures by 0.00 A. Peak 3887 from cnoeabs.peaks (8.59, 3.16, 43.10 ppm; 5.58 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + HD2 ARG 28 OK 100 100 100 100 2.8-5.7 120=100, 115/1855=88...(11) Violated in 1 structures by 0.01 A. Peak 3888 from cnoeabs.peaks (8.59, 3.21, 43.10 ppm; 5.91 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + HD3 ARG 28 OK 100 100 100 100 2.7-5.8 121=100, 115/1863=94...(11) Violated in 0 structures by 0.00 A. Peak 3889 from cnoeabs.peaks (8.11, 3.83, 46.26 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 30 + HA2 GLY 29 OK 100 100 100 100 2.6-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 3890 from cnoeabs.peaks (8.11, 3.87, 46.26 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 30 + HA3 GLY 29 OK 100 100 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3891 from cnoeabs.peaks (8.49, 4.22, 54.95 ppm; 2.85 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HA LEU 30 OK 100 100 100 100 2.7-2.8 126=100, 128/3.0=42...(11) H LYS 31 - HA ASP 53 far 0 86 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3892 from cnoeabs.peaks (8.49, 1.69, 41.58 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HB2 LEU 30 OK 100 100 100 100 2.1-2.8 128/1.8=100, 4.6=92...(11) Violated in 0 structures by 0.00 A. Peak 3893 from cnoeabs.peaks (8.49, 0.90, 41.58 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HB3 LEU 30 OK 100 100 100 100 1.9-2.5 128=100, 645/1.8=99...(16) Violated in 0 structures by 0.00 A. Peak 3894 from cnoeabs.peaks (8.49, 1.54, 26.06 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HG LEU 30 OK 100 100 100 100 4.6-4.7 129=100, 128/3.0=100...(12) Violated in 0 structures by 0.00 A. Peak 3895 from cnoeabs.peaks (8.49, 0.77, 26.77 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + QD1 LEU 30 OK 100 100 100 100 3.8-4.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 3896 from cnoeabs.peaks (8.49, 0.87, 22.29 ppm; 3.91 A increased from 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + QD2 LEU 30 OK 100 100 100 100 3.6-4.0 126/1912=81, 128/3.1=73...(14) Violated in 2 structures by 0.00 A. Peak 3897 from cnoeabs.peaks (8.68, 4.60, 54.66 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * H TYR 32 + HA LYS 31 OK 100 100 100 100 2.1-2.2 133=100, 654/4603=30...(8) H TYR 32 - HA ASN 24 far 0 57 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (8.68, 1.79, 34.20 ppm; 4.54 A increased from 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB2 LYS 31 OK 100 100 100 100 3.7-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (8.68, 1.70, 34.20 ppm; 4.46 A increased from 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB3 LYS 31 OK 100 100 100 100 3.7-4.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 3900 from cnoeabs.peaks (8.68, 1.41, 24.47 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HG2 LYS 31 OK 100 100 100 100 2.7-4.7 136=100, 137/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 3901 from cnoeabs.peaks (8.68, 1.30, 24.47 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HG3 LYS 31 OK 100 100 100 100 2.7-4.3 137=100, 133/3.7=84...(11) Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (8.68, 1.67, 28.92 ppm; 5.48 A increased from 4.62 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 32 + HD3 LYS 31 OK 100 100 100 100 1.9-5.6 137/3.0=90, 133/4.9=84...(10) H TYR 32 + HD2 LYS 31 OK 100 100 100 100 2.9-5.4 137/3.0=90, 133/4.9=84...(8) Violated in 0 structures by 0.00 A. Peak 3906 from cnoeabs.peaks (9.44, 4.95, 56.76 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + HA TYR 32 OK 100 100 100 100 2.1-2.2 143=100, 970/3.0=26...(13) H GLU 49 - HA TYR 32 far 0 97 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 3907 from cnoeabs.peaks (9.44, 2.51, 39.34 ppm; 4.68 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + HB2 TYR 32 OK 100 100 100 100 4.4-4.5 4.7=100 H GLU 49 - HB2 TYR 32 far 0 97 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 3908 from cnoeabs.peaks (9.44, 2.86, 39.34 ppm; 4.77 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 33 + HB3 TYR 32 OK 100 100 100 100 3.6-3.8 4.7=100 H GLU 49 + HB3 TYR 32 OK 88 97 100 91 4.5-4.7 209/4884=71, 4.7/4618=45...(4) Violated in 0 structures by 0.00 A. Peak 3911 from cnoeabs.peaks (8.79, 4.63, 54.21 ppm; 2.76 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + HA GLU 33 OK 100 100 100 100 2.4-2.5 149=100, 150/3.0=39...(11) Violated in 0 structures by 0.00 A. Peak 3912 from cnoeabs.peaks (8.79, 1.94, 32.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + HB2 GLU 33 OK 100 100 100 100 2.3-2.6 150=100, 149/3.0=81...(9) H PHE 57 - HB2 GLU 33 far 0 99 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3913 from cnoeabs.peaks (8.79, 1.81, 32.61 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + HB3 GLU 33 OK 100 100 100 100 3.7-3.9 4.2=100 H PHE 57 - HB3 GLU 33 far 0 99 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3914 from cnoeabs.peaks (8.79, 2.22, 35.42 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + HG2 GLU 33 OK 100 100 100 100 3.1-4.4 152=100, 150/3.0=79...(12) H PHE 57 - HG2 GLU 33 far 0 99 0 - 7.3-9.1 Violated in 1 structures by 0.02 A. Peak 3915 from cnoeabs.peaks (8.79, 2.06, 35.42 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + HG3 GLU 33 OK 100 100 100 100 3.5-4.0 153=100, 150/3.0=84...(12) H PHE 57 - HG3 GLU 33 far 0 99 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 3916 from cnoeabs.peaks (8.98, 4.97, 54.95 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HA LEU 34 OK 100 100 100 100 2.1-2.2 155=100, 3921/2104=47...(15) Violated in 0 structures by 0.00 A. Peak 3917 from cnoeabs.peaks (8.98, 2.00, 41.62 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HB2 LEU 34 OK 100 100 100 100 4.0-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3918 from cnoeabs.peaks (8.98, 1.42, 41.62 ppm; 5.31 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HB3 LEU 34 OK 100 100 100 100 4.1-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3919 from cnoeabs.peaks (8.98, 1.51, 27.40 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + HG LEU 34 OK 100 100 100 100 3.1-3.4 158=100, 3921/2.1=95...(9) Violated in 0 structures by 0.00 A. Peak 3920 from cnoeabs.peaks (8.98, 1.06, 26.57 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + QD2 LEU 34 OK 100 100 100 100 4.5-4.7 3921/2.1=96, 159=93...(10) Violated in 0 structures by 0.00 A. Peak 3921 from cnoeabs.peaks (8.98, 1.22, 25.00 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + QD1 LEU 34 OK 100 100 100 100 2.2-2.6 155/2104=63, 158/2.1=55...(17) Violated in 0 structures by 0.00 A. Peak 3922 from cnoeabs.peaks (7.56, 4.36, 60.31 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HA ILE 35 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3923 from cnoeabs.peaks (7.56, 1.87, 37.61 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HB ILE 35 OK 100 100 100 100 2.8-3.1 163=100, 161/670=63...(14) Violated in 0 structures by 0.00 A. Peak 3924 from cnoeabs.peaks (7.56, 0.82, 17.07 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + QG2 ILE 35 OK 100 100 100 100 4.1-4.2 163/2.1=94, 4.4=93...(13) Violated in 0 structures by 0.00 A. Peak 3925 from cnoeabs.peaks (7.56, 1.14, 26.82 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HG12 ILE 35 OK 100 100 100 100 3.4-4.4 165=100, 163/3.0=92...(12) Violated in 0 structures by 0.00 A. Peak 3926 from cnoeabs.peaks (7.56, 1.23, 26.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + HG13 ILE 35 OK 100 100 100 100 3.0-4.8 163/3.0=92, 165/1.8=88...(14) Violated in 0 structures by 0.00 A. Peak 3927 from cnoeabs.peaks (7.56, 0.65, 10.73 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + QD1 ILE 35 OK 100 100 100 100 4.0-4.1 167=100, 163/3.2=83...(14) Violated in 0 structures by 0.00 A. Peak 3928 from cnoeabs.peaks (8.32, 4.56, 57.61 ppm; 2.94 A): 1 out of 1 assignment used, quality = 0.92: * H GLU 37 + HA SER 36 OK 92 100 100 92 2.2-2.4 169=74, 170/3.0=30...(5) Violated in 0 structures by 0.00 A. Peak 3929 from cnoeabs.peaks (8.32, 3.75, 64.54 ppm; 4.13 A increased from 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 37 + HB2 SER 36 OK 100 100 100 100 3.7-4.1 170=100, 3928/3.0=81...(6) H ALA 60 - HB2 SER 36 far 0 99 0 - 7.9-8.5 H LYS 64 - HB2 SER 36 far 0 65 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3930 from cnoeabs.peaks (8.32, 3.57, 64.54 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 37 + HB3 SER 36 OK 100 100 100 100 3.8-4.1 4.5=85, 3928/3.0=83...(4) H ALA 60 - HB3 SER 36 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3931 from cnoeabs.peaks (8.48, 4.82, 54.87 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + HA GLU 37 OK 100 100 100 100 2.1-2.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 3932 from cnoeabs.peaks (8.48, 1.81, 31.82 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: * H THR 38 + HB2 GLU 37 OK 100 100 100 100 2.7-4.5 4.4=100 H THR 38 - HB VAL 66 far 0 59 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3933 from cnoeabs.peaks (8.48, 1.86, 31.82 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * H THR 38 + HB3 GLU 37 OK 100 100 100 100 3.7-4.3 4.4=100 H THR 38 - HB VAL 66 far 0 78 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3934 from cnoeabs.peaks (8.48, 1.50, 35.45 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + HG2 GLU 37 OK 100 100 100 100 2.5-5.4 173/3.8=99, 3935/1.8=97...(7) Violated in 0 structures by 0.00 A. Peak 3935 from cnoeabs.peaks (8.48, 1.79, 35.45 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: * H THR 38 + HG3 GLU 37 OK 100 100 100 100 3.5-5.0 173/3.8=91, 175/3.0=83...(7) H LYS 31 - HB2 MET 48 far 0 91 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3936 from cnoeabs.peaks (8.38, 4.61, 59.87 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 39 + HA THR 38 OK 100 100 100 100 2.2-2.7 3.6=97, 3938/3.2=42...(5) H GLY 40 - HA THR 38 far 10 100 10 - 3.8-6.6 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (8.38, 4.19, 71.53 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 39 + HB THR 38 OK 99 100 100 99 1.9-3.9 4.4=82, 3938/2.1=70...(5) H GLY 40 - HB THR 38 poor 14 100 25 54 2.9-8.0 183/4786=31, 4.6/180=30 Violated in 0 structures by 0.00 A. Peak 3938 from cnoeabs.peaks (8.38, 1.08, 21.24 ppm; 4.04 A increased from 3.80 A): 1 out of 5 assignments used, quality = 1.00: * H GLY 39 + QG2 THR 38 OK 100 100 100 100 2.5-3.9 4.2=92, 3936/3.2=65...(5) H GLY 40 - QG2 THR 38 lone 4 100 45 9 2.0-7.0 3937/2.1=8 H LEU 23 - QG2 THR 13 far 3 61 5 - 4.4-5.5 H ALA 72 - QG2 THR 13 far 0 33 0 - 6.6-7.8 H ASN 90 - QG2 THR 13 far 0 64 0 - 9.2-22.7 Violated in 0 structures by 0.00 A. Peak 3939 from cnoeabs.peaks (8.38, 3.72, 44.13 ppm; 3.31 A): 2 out of 2 assignments used, quality = 1.00: * H GLY 40 + HA2 GLY 39 OK 100 100 100 100 2.2-3.3 183=100, 4804/4795=10, ~180=4 H GLY 39 + HA2 GLY 39 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3940 from cnoeabs.peaks (8.38, 4.27, 44.13 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: H GLY 39 + HA3 GLY 39 OK 100 100 100 100 2.3-2.9 3.0=100 * H GLY 40 + HA3 GLY 39 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3941 from cnoeabs.peaks (7.99, 4.63, 56.52 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + HA HIS 42 OK 100 100 100 100 2.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3942 from cnoeabs.peaks (7.99, 3.11, 29.88 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + HB2 HIS 42 OK 100 100 100 100 3.3-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 3943 from cnoeabs.peaks (7.99, 3.20, 29.88 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 43 + HB3 HIS 42 OK 100 100 100 100 1.9-4.6 4.5=100 Violated in 0 structures by 0.00 A. Peak 3945 from cnoeabs.peaks (7.57, 4.61, 53.08 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 44 + HA ASP 43 OK 100 100 100 100 2.1-3.6 3.6=100 HD21 ASN 63 - HA ASP 43 far 0 96 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 3946 from cnoeabs.peaks (7.57, 2.58, 39.92 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 44 + HB2 ASP 43 OK 100 100 100 100 2.0-4.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 3947 from cnoeabs.peaks (7.57, 2.44, 39.92 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 44 + HB3 ASP 43 OK 100 100 100 100 2.2-4.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 3948 from cnoeabs.peaks (8.63, 5.16, 56.57 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 47 + HA PHE 46 OK 100 100 100 100 2.2-2.3 193=100, 194/3.0=43...(8) Violated in 0 structures by 0.00 A. Peak 3949 from cnoeabs.peaks (8.63, 2.59, 41.46 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 47 + HB2 PHE 46 OK 100 100 100 100 2.7-3.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 3950 from cnoeabs.peaks (8.63, 2.55, 41.46 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 47 + HB3 PHE 46 OK 100 100 100 100 3.8-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 3953 from cnoeabs.peaks (9.23, 5.04, 61.28 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + HA VAL 47 OK 100 100 100 100 2.1-2.2 199=100, 202/3.2=54...(14) Violated in 0 structures by 0.00 A. Peak 3954 from cnoeabs.peaks (9.23, 1.93, 33.48 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: * H MET 48 + HB VAL 47 OK 100 100 100 100 4.1-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 3955 from cnoeabs.peaks (9.23, 0.84, 20.61 ppm; 3.65 A): 2 out of 2 assignments used, quality = 1.00: * H MET 48 + QG2 VAL 47 OK 100 100 100 100 4.1-4.2 201/2.1=84, 199/3.2=68...(12) H MET 48 + QG1 VAL 47 OK 56 56 100 100 2.6-2.9 201=100, 199/3.2=68...(19) Violated in 0 structures by 0.00 A. Peak 3956 from cnoeabs.peaks (9.23, 0.82, 20.93 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: * H MET 48 + QG1 VAL 47 OK 100 100 100 100 2.6-2.9 202=100, 199/3.2=67...(20) H MET 48 + QG2 VAL 47 OK 56 56 100 100 4.1-4.2 201/2.1=84, 199/3.2=67...(16) Violated in 0 structures by 0.00 A. Peak 3957 from cnoeabs.peaks (9.43, 5.61, 52.17 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HA MET 48 OK 100 100 100 100 2.5-2.5 204=100, 205/3.0=47...(21) H GLU 33 - HA MET 48 far 0 97 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 3958 from cnoeabs.peaks (9.43, 1.79, 35.42 ppm; 4.37 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB2 MET 48 OK 100 100 100 100 2.2-2.3 205=100, 206/1.8=93...(15) H GLU 33 + HB2 MET 48 OK 90 97 100 93 3.9-4.2 4644/3.0=48, 4.6/4606=48...(7) Violated in 0 structures by 0.00 A. Peak 3959 from cnoeabs.peaks (9.43, 1.75, 35.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB3 MET 48 OK 100 100 100 100 3.1-3.3 206=100, 205/1.8=97...(17) H GLU 33 - HB3 MET 48 far 0 97 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (9.43, 2.53, 33.06 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG2 MET 48 OK 100 100 100 100 4.7-4.8 207=100, 205/3.0=94...(13) H GLU 33 - HG2 MET 48 far 0 97 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 3961 from cnoeabs.peaks (9.43, 2.35, 33.06 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG3 MET 48 OK 100 100 100 100 4.8-4.8 208=100, 205/3.0=94...(15) H GLU 33 - HG3 MET 48 far 0 97 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 3962 from cnoeabs.peaks (9.43, 1.93, 17.04 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + QE MET 48 OK 100 100 100 100 3.6-3.8 209=100, 205/2446=65...(17) H GLU 33 + QE MET 48 OK 96 97 100 99 3.9-4.2 2.9/4891=59, 145/4884=47...(12) Violated in 0 structures by 0.00 A. Peak 3963 from cnoeabs.peaks (9.16, 5.67, 54.09 ppm; 3.06 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HA GLU 49 OK 100 100 100 100 2.3-2.3 211=100, 5026/4946=34...(15) Violated in 0 structures by 0.00 A. Peak 3964 from cnoeabs.peaks (9.16, 1.84, 35.84 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HB2 GLU 49 OK 100 100 100 100 3.5-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 3965 from cnoeabs.peaks (9.16, 2.02, 35.84 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HB3 GLU 49 OK 100 100 100 100 3.9-4.1 4.3=98, 211/3.0=87...(13) Violated in 0 structures by 0.00 A. Peak 3966 from cnoeabs.peaks (9.16, 2.02, 38.62 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 50 + HG2 GLU 49 OK 100 100 100 100 2.7-3.7 215/1.8=86, 211/3.7=66...(17) Violated in 0 structures by 0.00 A. Peak 3967 from cnoeabs.peaks (9.16, 1.93, 38.62 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 50 + HG3 GLU 49 OK 100 100 100 100 1.9-2.2 215=100, 3966/1.8=79...(15) H ASP 53 - HG3 GLU 49 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3968 from cnoeabs.peaks (8.06, 4.75, 58.55 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + HA VAL 50 OK 100 100 100 100 2.2-2.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 3969 from cnoeabs.peaks (8.06, 1.32, 35.93 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + HB VAL 50 OK 100 100 100 100 4.2-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 3970 from cnoeabs.peaks (8.06, 0.70, 18.31 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + QG1 VAL 50 OK 100 100 100 100 3.8-3.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 3971 from cnoeabs.peaks (8.06, 0.26, 21.31 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 51 + QG2 VAL 50 OK 100 100 100 100 2.3-2.5 220=100, 217/3.2=60...(23) Violated in 0 structures by 0.00 A. Peak 3972 from cnoeabs.peaks (9.38, 5.29, 53.99 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + HA GLU 51 OK 100 100 100 100 2.2-2.2 222=100, 983/3.0=30...(19) Violated in 0 structures by 0.00 A. Peak 3973 from cnoeabs.peaks (9.38, 1.97, 31.04 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + HB2 GLU 51 OK 100 100 100 100 4.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 3974 from cnoeabs.peaks (9.38, 1.68, 31.04 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H VAL 52 + HB3 GLU 51 OK 100 100 100 100 4.5-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 3975 from cnoeabs.peaks (9.38, 1.81, 36.41 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: H VAL 52 + HG3 GLU 51 OK 99 100 100 99 3.7-3.9 222/3.9=67, 223/3.0=52...(14) * H VAL 52 + HG2 GLU 51 OK 99 100 100 99 3.8-3.9 222/3.9=67, 223/3.0=52...(15) Violated in 0 structures by 0.00 A. Peak 3976 from cnoeabs.peaks (9.38, 1.81, 36.41 ppm; 4.08 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 52 + HG3 GLU 51 OK 99 100 100 99 3.7-3.9 222/3.9=67, 223/3.0=52...(14) H VAL 52 + HG2 GLU 51 OK 99 100 100 99 3.8-3.9 222/3.9=67, 223/3.0=52...(15) Violated in 0 structures by 0.00 A. Peak 3977 from cnoeabs.peaks (9.15, 4.27, 60.84 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 53 + HA VAL 52 OK 100 100 100 100 2.2-2.2 228=100, 230/3.2=42...(12) HE ARG 27 - HA VAL 52 far 0 85 0 - 4.9-5.9 H VAL 50 - HA VAL 52 far 0 99 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 3978 from cnoeabs.peaks (9.15, 2.16, 33.84 ppm; 5.43 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 53 + HB VAL 52 OK 100 100 100 100 4.3-4.4 4.4=100 HE ARG 27 + HB VAL 52 OK 51 85 60 100 5.6-6.4 6004/2.1=81, ~5124=63...(9) H ASP 53 - HG2 GLN 55 far 0 98 0 - 6.5-7.5 H VAL 50 - HB VAL 52 far 0 99 0 - 7.2-7.5 HE ARG 27 - HG2 GLN 55 far 0 80 0 - 7.5-9.1 H VAL 50 - HG2 GLN 55 far 0 95 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3979 from cnoeabs.peaks (9.15, 0.94, 22.15 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * H ASP 53 + QG1 VAL 52 OK 100 100 100 100 3.0-3.1 230=100, 228/3.2=62...(10) HE ARG 27 + QG1 VAL 52 OK 81 85 100 95 3.2-3.7 2.9/5124=39, 6004=38...(14) H ASP 53 - QG2 VAL 52 far 0 98 0 - 4.1-4.3 H VAL 50 - QG2 VAL 52 far 0 95 0 - 5.0-5.3 HE ARG 27 - QG2 VAL 52 far 0 80 0 - 5.8-6.1 H VAL 50 - QG1 VAL 52 far 0 99 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3980 from cnoeabs.peaks (9.15, 0.94, 22.04 ppm; 3.36 A): 2 out of 6 assignments used, quality = 0.99: H ASP 53 + QG1 VAL 52 OK 98 98 100 100 3.0-3.1 231=100, 228/3.2=62...(10) HE ARG 27 + QG1 VAL 52 OK 75 80 100 94 3.2-3.7 6004=37, 2.9/5124=36...(13) ! H ASP 53 - QG2 VAL 52 far 0 100 0 - 4.1-4.3 H VAL 50 - QG2 VAL 52 far 0 99 0 - 5.0-5.3 HE ARG 27 - QG2 VAL 52 far 0 85 0 - 5.8-6.1 H VAL 50 - QG1 VAL 52 far 0 95 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3981 from cnoeabs.peaks (8.78, 4.24, 54.76 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 54 + HA ASP 53 OK 100 100 100 100 3.1-3.3 233=100, 985/744=56...(7) H GLY 54 - HA LEU 30 far 0 86 0 - 5.4-5.6 H PHE 57 - HA LEU 30 far 0 72 0 - 7.6-7.9 Violated in 1 structures by 0.00 A. Peak 3982 from cnoeabs.peaks (8.78, 2.90, 38.14 ppm; 5.69 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 54 + HB2 ASP 53 OK 100 100 100 100 4.1-4.6 4.6=100 H PHE 57 - HB2 ASP 53 far 0 90 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3983 from cnoeabs.peaks (8.78, 2.78, 38.14 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 54 + HB3 ASP 53 OK 100 100 100 100 3.7-4.0 4.6=100 H PHE 57 - HB3 ASP 53 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3984 from cnoeabs.peaks (8.02, 3.64, 45.16 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HA2 GLY 54 OK 100 100 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 3985 from cnoeabs.peaks (8.02, 4.07, 45.16 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HA3 GLY 54 OK 100 100 100 100 3.1-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3986 from cnoeabs.peaks (8.20, 4.42, 54.02 ppm; 2.84 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HA GLN 55 OK 100 100 100 100 2.1-2.1 240=100, 242/3.0=33...(10) H LEU 79 - HA GLN 55 far 0 98 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 3987 from cnoeabs.peaks (8.20, 2.04, 31.63 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HB2 GLN 55 OK 100 100 100 100 4.2-4.4 242/1.8=95, 240/3.0=94...(6) H LEU 79 - HB2 GLN 55 far 0 98 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 3988 from cnoeabs.peaks (8.20, 1.75, 31.63 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HB3 GLN 55 OK 100 100 100 100 3.5-3.6 242=100, 240/3.0=84...(6) H LEU 79 - HB3 GLN 55 far 0 98 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 3989 from cnoeabs.peaks (8.20, 2.17, 33.96 ppm; 4.96 A increased from 4.66 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 56 + HG2 GLN 55 OK 100 100 100 100 4.7-4.9 4.7=100 H LEU 79 - HB VAL 52 far 0 94 0 - 5.8-6.2 H LYS 56 - HB VAL 52 far 0 98 0 - 6.7-7.0 H LEU 79 - HG2 GLN 55 far 0 98 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 3990 from cnoeabs.peaks (8.20, 2.04, 33.96 ppm; 5.01 A increased from 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HG3 GLN 55 OK 100 100 100 100 4.4-5.1 4.7=100 H LEU 79 - HG3 GLN 55 far 0 98 0 - 7.3-7.8 Violated in 1 structures by 0.01 A. Peak 3991 from cnoeabs.peaks (8.80, 4.66, 55.29 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.99: * H PHE 57 + HA LYS 56 OK 99 100 100 99 2.1-2.1 3.6=76, 250/3.0=36...(18) H GLY 54 - HA LYS 56 far 0 90 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 3992 from cnoeabs.peaks (8.80, 1.50, 34.15 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 57 + HB2 LYS 56 OK 100 100 100 100 4.3-4.4 4.6=100 H GLY 54 - HB2 LYS 56 far 0 90 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 3993 from cnoeabs.peaks (8.80, 1.38, 34.15 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 57 + HB3 LYS 56 OK 100 100 100 100 3.4-3.5 4.6=100 H GLY 54 - HB3 LYS 56 far 0 90 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 3994 from cnoeabs.peaks (8.80, 1.07, 25.28 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: * H PHE 57 + HG2 LYS 56 OK 100 100 100 100 4.2-4.4 251=100, 3991/2613=81...(10) H GLY 54 - HG2 LYS 56 far 0 90 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 3995 from cnoeabs.peaks (8.80, 1.28, 25.28 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: * H PHE 57 + HG3 LYS 56 OK 100 100 100 100 5.2-5.4 251/1.8=95, 3991/4.0=88...(10) H ASN 18 + HG3 LYS 17 OK 50 50 100 100 3.6-5.7 4.9=100 H GLY 54 - HG3 LYS 56 far 0 90 0 - 7.3-7.5 H ASN 18 - HG3 LYS 65 far 0 79 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 3997 from cnoeabs.peaks (8.80, 1.39, 28.78 ppm; 6.17 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 57 + HD3 LYS 56 OK 100 100 100 100 5.7-6.5 4.6/2671=96, 251/3.0=94...(9) H GLY 54 + HD3 LYS 56 OK 50 90 60 93 5.9-7.3 5158/5227=62...(8) Violated in 0 structures by 0.00 A. Peak 3998 from cnoeabs.peaks (8.80, 2.82, 41.78 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.84: H PHE 57 + HB3 PHE 57 OK 84 84 100 100 2.6-2.7 4.0=100 H GLY 54 - HE2 LYS 56 poor 18 90 35 58 4.3-5.8 5158/6041=14...(9) H GLY 54 - HE3 LYS 56 poor 13 90 25 56 4.3-6.1 5158/6041=14...(9) ! H PHE 57 - HE2 LYS 56 far 0 100 0 - 6.2-6.6 H PHE 57 - HE3 LYS 56 far 0 100 0 - 6.4-7.5 H GLY 54 - HB3 PHE 57 far 0 71 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 3999 from cnoeabs.peaks (8.80, 2.81, 41.78 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.89: H PHE 57 + HB3 PHE 57 OK 89 89 100 100 2.6-2.7 256=100, 773/2.5=78...(17) H GLY 54 - HE2 LYS 56 poor 18 90 20 - 4.3-5.8 H GLY 54 - HE3 LYS 56 far 5 90 5 - 4.3-6.1 H PHE 57 - HE2 LYS 56 far 0 100 0 - 6.2-6.6 ! H PHE 57 - HE3 LYS 56 far 0 100 0 - 6.4-7.5 H GLY 54 - HB3 PHE 57 far 0 75 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 4000 from cnoeabs.peaks (8.64, 4.65, 57.36 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: * H GLN 58 + HA PHE 57 OK 99 100 100 99 2.1-2.1 258=93, 259/3.0=29...(10) Violated in 0 structures by 0.00 A. Peak 4001 from cnoeabs.peaks (8.64, 3.17, 41.58 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 58 + HB2 PHE 57 OK 100 100 100 100 3.3-3.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 4002 from cnoeabs.peaks (8.64, 2.80, 41.58 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: * H GLN 58 + HB3 PHE 57 OK 100 100 100 100 4.2-4.2 4.7=100 H GLN 58 - HE2 LYS 56 far 0 84 0 - 9.6-9.8 H GLN 58 - HE3 LYS 56 far 0 89 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4005 from cnoeabs.peaks (8.84, 5.81, 53.90 ppm; 3.04 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HA GLN 58 OK 100 100 100 100 2.3-2.4 264=100, 266/2.9=44...(15) Violated in 0 structures by 0.00 A. Peak 4006 from cnoeabs.peaks (8.84, 1.96, 31.62 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HB2 GLN 58 OK 100 100 100 100 3.8-4.0 265=100, 266/1.8=95...(12) Violated in 0 structures by 0.00 A. Peak 4007 from cnoeabs.peaks (8.84, 1.89, 31.62 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HB3 GLN 58 OK 100 100 100 100 2.5-2.7 266=100, 264/2.9=86...(13) Violated in 0 structures by 0.00 A. Peak 4008 from cnoeabs.peaks (8.84, 2.39, 33.72 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HG2 GLN 58 OK 100 100 100 100 4.3-4.7 267=93, 268/1.8=85...(10) Violated in 2 structures by 0.01 A. Peak 4009 from cnoeabs.peaks (8.84, 2.27, 33.72 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 59 + HG3 GLN 58 OK 100 100 100 100 3.2-3.5 268=100, 266/2.9=83...(10) Violated in 0 structures by 0.00 A. Peak 4010 from cnoeabs.peaks (8.31, 4.06, 44.69 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 60 + HA2 GLY 59 OK 100 100 100 100 3.1-3.2 272=100, 273/1.8=86...(14) H TYR 70 - HA2 GLY 59 far 7 71 10 - 3.7-4.2 Violated in 0 structures by 0.00 A. Peak 4011 from cnoeabs.peaks (8.31, 4.45, 44.69 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 60 + HA3 GLY 59 OK 100 100 100 100 2.1-2.2 273=100, 272/1.8=69...(13) H TYR 70 - HA3 GLY 59 far 0 71 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 4012 from cnoeabs.peaks (8.53, 6.08, 49.56 ppm; 3.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + HA ALA 60 OK 100 100 100 100 2.2-2.3 275=100, 4013/2.1=60...(13) Violated in 0 structures by 0.00 A. Peak 4013 from cnoeabs.peaks (8.53, 1.31, 23.27 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + QB ALA 60 OK 100 100 100 100 2.7-3.0 276=91, 275/2.1=70...(12) Violated in 0 structures by 0.00 A. Peak 4014 from cnoeabs.peaks (8.89, 4.49, 45.16 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + HA2 GLY 61 OK 100 100 100 100 2.1-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4015 from cnoeabs.peaks (8.89, 4.08, 45.16 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: * H SER 62 + HA3 GLY 61 OK 100 100 100 100 2.2-3.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 4016 from cnoeabs.peaks (7.52, 4.71, 59.42 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + HA SER 62 OK 100 100 100 100 3.2-3.5 3.6=100 H ALA 69 - HA SER 62 far 0 100 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 4017 from cnoeabs.peaks (7.52, 4.12, 63.26 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + HB2 SER 62 OK 100 100 100 100 3.1-3.8 4.3=100 H ALA 69 - HB2 SER 62 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 4018 from cnoeabs.peaks (7.52, 3.99, 63.26 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 63 + HB3 SER 62 OK 100 100 100 100 3.7-4.5 4.3=100 H ALA 69 - HB3 SER 62 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (8.29, 4.62, 51.74 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 64 + HA ASN 63 OK 100 100 100 100 2.5-2.6 3.6=100 H VAL 66 - HA ASN 63 far 0 60 0 - 5.0-5.1 H GLU 37 - HA ASN 63 far 0 65 0 - 8.7-9.7 H ALA 60 - HA ASN 63 far 0 85 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 4020 from cnoeabs.peaks (8.29, 2.91, 40.65 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 64 + HB2 ASN 63 OK 100 100 100 100 2.1-3.3 4.4=100 H VAL 66 + HB2 ASN 63 OK 57 60 100 95 4.0-5.0 4.6/5411=46, 4.0/5397=44...(9) Violated in 0 structures by 0.00 A. Peak 4021 from cnoeabs.peaks (8.29, 2.86, 40.65 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: * H LYS 64 + HB3 ASN 63 OK 100 100 100 100 2.0-3.5 4.4=99, 286/1.8=82...(10) H VAL 66 + HB3 ASN 63 OK 58 60 100 96 3.5-4.9 4.0/6093=48, 4.6/5410=42...(12) Violated in 0 structures by 0.00 A. Peak 4022 from cnoeabs.peaks (7.85, 3.28, 60.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + HA LYS 64 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4023 from cnoeabs.peaks (7.85, 1.36, 32.26 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + HB2 LYS 64 OK 100 100 100 100 2.8-3.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 4024 from cnoeabs.peaks (7.85, 1.44, 32.26 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + HB3 LYS 64 OK 100 100 100 100 2.7-3.2 292/1.8=97, 4.6=94...(7) Violated in 0 structures by 0.00 A. Peak 4025 from cnoeabs.peaks (7.85, 0.58, 26.14 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 65 + HG2 LYS 64 OK 100 100 100 100 4.7-5.1 4.9=100 Violated in 0 structures by 0.00 A. Peak 4031 from cnoeabs.peaks (8.26, 3.74, 59.94 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * H VAL 66 + HA LYS 65 OK 100 100 100 100 3.6-3.6 3.6=100 H LYS 64 - HA LYS 65 far 0 60 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 4032 from cnoeabs.peaks (8.26, 1.79, 31.71 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * H VAL 66 + HB2 LYS 65 OK 100 100 100 100 2.0-3.1 302=100, 303/1.8=83...(13) H LYS 64 - HB2 LYS 65 far 0 60 0 - 4.7-5.3 H LYS 64 - HB2 GLU 37 far 0 29 0 - 5.3-8.3 H VAL 66 - HB2 GLU 37 far 0 60 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 4033 from cnoeabs.peaks (8.26, 1.74, 31.71 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * H VAL 66 + HB3 LYS 65 OK 100 100 100 100 2.2-3.4 303=100, 302/1.8=90...(13) H LYS 64 - HB3 LYS 65 far 0 60 0 - 5.7-6.4 H GLU 77 - HB3 GLN 55 far 0 91 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4034 from cnoeabs.peaks (8.26, 1.45, 25.33 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 66 + HG2 LYS 65 OK 100 100 100 100 3.8-4.3 304=100, 302/3.0=100...(11) H LYS 64 + HG2 LYS 65 OK 51 60 95 89 4.3-7.4 4.6/2937=78, 4035/1.8=26...(6) Violated in 0 structures by 0.00 A. Peak 4035 from cnoeabs.peaks (8.26, 1.26, 25.33 ppm; 5.04 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 66 + HG3 LYS 65 OK 100 100 100 100 4.0-4.6 305=100, 302/3.0=96...(12) H LYS 64 + HG3 LYS 65 OK 38 60 80 79 4.1-6.8 4.6/816=66, 4034/1.8=22...(5) Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (8.26, 1.58, 28.78 ppm; 6.10 A): 2 out of 14 assignments used, quality = 1.00: * H VAL 66 + HD3 LYS 65 OK 100 100 100 100 3.3-6.1 302/3.5=100, 303/3.5=99...(10) H VAL 66 + HD2 LYS 65 OK 100 100 100 100 3.7-6.0 302/3.5=100, 303/3.5=99...(10) H GLY 16 - HD2 LYS 14 poor 19 62 30 - 5.0-9.9 H LYS 64 - HD3 LYS 65 poor 18 60 30 - 4.8-7.9 H ALA 86 - HD2 LYS 14 far 14 95 15 - 3.9-19.7 H ALA 86 - HD3 LYS 14 far 10 95 10 - 3.2-18.2 H LYS 64 - HD2 LYS 65 far 9 60 15 - 3.3-7.3 H GLY 16 - HD3 LYS 14 lone 1 63 35 3 5.5-9.9 H GLU 77 - HD2 LYS 14 far 0 100 0 - 7.3-13.2 H GLU 22 - HD3 LYS 14 far 0 60 0 - 7.5-15.2 H GLU 77 - HD3 LYS 14 far 0 100 0 - 7.5-12.7 H ASP 88 - HD2 LYS 14 far 0 95 0 - 8.0-24.2 H GLU 22 - HD2 LYS 14 far 0 60 0 - 8.2-14.7 H ASP 88 - HD3 LYS 14 far 0 95 0 - 8.8-22.6 Violated in 0 structures by 0.00 A. Peak 4039 from cnoeabs.peaks (8.26, 2.88, 41.78 ppm; 6.20 A increased from 5.58 A): 4 out of 17 assignments used, quality = 1.00: * H VAL 66 + HE3 LYS 65 OK 95 100 95 100 4.9-6.8 304/3.8=89, 302/5.1=88...(8) H VAL 66 + HE2 LYS 65 OK 85 100 85 100 5.4-6.9 304/3.8=89, 302/5.1=88...(8) H LYS 64 + HE3 LYS 65 OK 32 60 80 66 5.1-8.2 4.6/2977=38, 4034/3.8=25...(4) H LYS 64 + HE2 LYS 65 OK 26 59 65 66 5.0-8.0 4.6/2977=38, 4034/3.8=25...(4) H GLU 22 - HE3 LYS 17 poor 9 29 30 - 4.2-8.3 H GLY 16 - HE3 LYS 17 poor 8 31 25 - 5.5-9.2 H GLY 16 - HE2 LYS 14 poor 6 32 20 - 4.9-10.7 H ALA 86 - HE3 LYS 14 far 6 63 10 - 5.4-18.3 H ALA 86 - HE2 LYS 14 far 6 56 10 - 4.6-18.9 H GLY 16 - HE3 LYS 14 far 4 37 10 - 6.2-10.6 H GLU 22 - HE2 LYS 14 far 0 31 0 - 7.0-15.8 H GLU 77 - HE3 LYS 14 far 0 71 0 - 7.4-15.0 H ASP 88 - HE3 LYS 14 far 0 63 0 - 7.8-23.2 H GLU 77 - HE2 LYS 14 far 0 63 0 - 8.1-15.1 H ASP 88 - HE2 LYS 14 far 0 56 0 - 8.2-23.5 H GLU 22 - HE3 LYS 14 far 0 35 0 - 8.3-16.5 H ASP 88 - HE3 LYS 17 far 0 53 0 - 9.5-34.5 Violated in 0 structures by 0.00 A. Peak 4040 from cnoeabs.peaks (7.41, 3.61, 65.20 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + HA VAL 66 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4041 from cnoeabs.peaks (7.41, 1.84, 31.97 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 67 + HB VAL 66 OK 100 100 100 100 2.1-2.3 312=97, 998/823=62...(16) H ALA 67 - HB2 LYS 44 far 0 38 0 - 7.8-9.5 H ALA 67 - HB2 GLU 37 far 0 59 0 - 8.2-10.8 H ALA 67 - HB3 GLU 37 far 0 78 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 4042 from cnoeabs.peaks (7.41, 1.04, 22.54 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + QG2 VAL 66 OK 100 100 100 100 3.5-3.7 313=98, 4041/2.1=84...(16) Violated in 0 structures by 0.00 A. Peak 4043 from cnoeabs.peaks (7.41, 1.12, 21.65 ppm; 3.59 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + QG1 VAL 66 OK 100 100 100 100 3.1-3.4 314=78, 4041/2.1=72...(18) Violated in 0 structures by 0.00 A. Peak 4044 from cnoeabs.peaks (7.98, 3.80, 55.50 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HA ALA 67 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4045 from cnoeabs.peaks (7.98, 1.37, 18.31 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 68 + QB ALA 67 OK 99 100 100 99 2.5-2.6 3.7=85, 315/828=63...(10) Violated in 0 structures by 0.00 A. Peak 4046 from cnoeabs.peaks (7.52, 3.54, 60.08 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HA LYS 68 OK 100 100 100 100 3.5-3.5 3.6=100 H ASN 63 - HA LYS 68 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 4047 from cnoeabs.peaks (7.52, 1.60, 32.10 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HB2 LYS 68 OK 100 100 100 100 2.9-3.3 320=100, 321/1.8=82...(12) H ASN 63 - HB2 LYS 68 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 4048 from cnoeabs.peaks (7.52, 1.29, 32.10 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HB3 LYS 68 OK 100 100 100 100 3.0-3.4 321=100, 320/1.8=92...(11) H ASN 63 - HB3 LYS 68 far 0 100 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 4049 from cnoeabs.peaks (7.52, 1.37, 25.66 ppm; 5.22 A increased from 4.91 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HG2 LYS 68 OK 100 100 100 100 4.8-5.0 320/2.9=96, 321/2.9=94...(10) H ASN 63 - HG2 LYS 68 far 0 100 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 4050 from cnoeabs.peaks (7.52, 0.80, 25.66 ppm; 5.21 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HG3 LYS 68 OK 100 100 100 100 5.0-5.1 320/2.9=95, 321/2.9=94...(11) H ASN 63 - HG3 LYS 68 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (7.52, 1.23, 28.78 ppm; 5.86 A): 1 out of 4 assignments used, quality = 1.00: H ALA 69 + HD3 LYS 68 OK 100 100 100 100 5.4-5.6 320/3.5=97, 321/3.5=96...(10) ! H ALA 69 - HD2 LYS 68 far 0 100 0 - 6.5-6.6 H ASN 63 - HD3 LYS 68 far 0 100 0 - 8.5-9.0 H ASN 63 - HD2 LYS 68 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (7.52, 1.23, 28.78 ppm; 5.86 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 69 + HD3 LYS 68 OK 100 100 100 100 5.4-5.6 320/3.5=97, 321/3.5=96...(10) H ALA 69 - HD2 LYS 68 far 0 100 0 - 6.5-6.6 H ASN 63 - HD3 LYS 68 far 0 100 0 - 8.5-9.0 H ASN 63 - HD2 LYS 68 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4055 from cnoeabs.peaks (8.33, 3.87, 55.25 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA ALA 69 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 72 + HA ALA 69 OK 94 95 100 100 3.3-3.6 1070=95, 2.9/4201=79...(10) H ALA 60 - HA ALA 69 far 0 71 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 4056 from cnoeabs.peaks (8.33, 1.38, 17.66 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + QB ALA 69 OK 100 100 100 100 2.6-2.7 330=100, 328/841=66...(14) H ALA 72 - QB ALA 69 far 0 95 0 - 4.5-4.7 H ALA 60 - QB ALA 69 far 0 71 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 4057 from cnoeabs.peaks (8.13, 4.40, 61.49 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 71 + HA TYR 70 OK 100 100 100 100 3.4-3.5 3.6=100 H MET 11 - HA TYR 70 far 0 68 0 - 7.3-10.6 H ALA 89 - HA TYR 70 far 0 83 0 - 8.1-27.3 Violated in 0 structures by 0.00 A. Peak 4058 from cnoeabs.peaks (8.13, 2.98, 37.49 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 71 + HB2 TYR 70 OK 100 100 100 100 2.7-3.2 333=100, 334/1.8=87...(18) H MET 11 - HB2 TYR 70 far 0 68 0 - 8.1-12.1 H ALA 89 - HB2 TYR 70 far 0 83 0 - 9.4-30.0 Violated in 0 structures by 0.00 A. Peak 4059 from cnoeabs.peaks (8.13, 3.32, 37.49 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 71 + HB3 TYR 70 OK 100 100 100 100 3.4-3.7 334=100, 333/1.8=87...(15) H ALA 89 - HB3 TYR 70 far 0 83 0 - 7.7-29.8 H MET 11 - HB3 TYR 70 far 0 68 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 4062 from cnoeabs.peaks (8.35, 3.97, 55.37 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 72 + HA ALA 71 OK 100 100 100 100 3.5-3.5 3.6=100 H TYR 70 - HA ALA 71 far 0 95 0 - 5.2-5.3 H ASN 90 - HA ALA 71 far 0 60 0 - 6.7-30.5 Violated in 0 structures by 0.00 A. Peak 4063 from cnoeabs.peaks (8.35, 1.52, 16.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: * H ALA 72 + QB ALA 71 OK 99 100 100 99 2.6-2.8 3.7=64, 337/850=57...(16) H TYR 70 - QB ALA 71 far 0 95 0 - 4.2-4.3 H ASN 90 - QB ALA 71 far 0 60 0 - 7.4-25.9 Violated in 0 structures by 0.00 A. Peak 4064 from cnoeabs.peaks (8.57, 3.96, 54.32 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HA ALA 72 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4065 from cnoeabs.peaks (8.57, 1.49, 17.66 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 73 + QB ALA 72 OK 100 100 100 100 2.7-2.8 342=100, 1004/2.9=60...(12) H GLY 29 - QB ALA 72 far 0 97 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 4066 from cnoeabs.peaks (7.80, 3.91, 57.61 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 74 + HA LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 H ALA 74 - HA LEU 23 far 0 80 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 4067 from cnoeabs.peaks (7.80, 1.75, 42.30 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HB2 LEU 73 OK 100 100 100 100 3.2-4.2 346/1.8=86, 4.4=68...(10) Violated in 2 structures by 0.03 A. Peak 4068 from cnoeabs.peaks (7.80, 1.67, 42.30 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HB3 LEU 73 OK 100 100 100 100 2.4-3.5 346=100, 4067/1.8=79...(10) Violated in 0 structures by 0.00 A. Peak 4069 from cnoeabs.peaks (7.80, 1.62, 26.72 ppm; 4.68 A): 1 out of 4 assignments used, quality = 1.00: * H ALA 74 + HG LEU 73 OK 100 100 100 100 4.2-4.5 347=99, 346/3185=89...(10) H ALA 74 - HG LEU 85 far 0 93 0 - 7.4-22.0 H ALA 74 - HG LEU 23 far 0 98 0 - 8.2-8.9 H ALA 74 - HG LEU 87 far 0 98 0 - 8.6-23.2 Violated in 0 structures by 0.00 A. Peak 4070 from cnoeabs.peaks (7.80, 0.78, 24.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + QD1 LEU 73 OK 100 100 100 100 1.7-4.4 348=100, 346/3.1=81...(11) Violated in 0 structures by 0.00 A. Peak 4071 from cnoeabs.peaks (7.80, 0.84, 24.71 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + QD2 LEU 73 OK 100 100 100 100 3.2-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 4072 from cnoeabs.peaks (7.36, 4.15, 54.74 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + HA ALA 74 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4073 from cnoeabs.peaks (7.36, 1.77, 17.66 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + QB ALA 74 OK 100 100 100 100 2.8-2.9 352=100, 350/863=61...(23) Violated in 0 structures by 0.00 A. Peak 4074 from cnoeabs.peaks (8.54, 2.05, 53.88 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 76 + HA ALA 75 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4075 from cnoeabs.peaks (8.54, 0.87, 19.18 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + QB ALA 75 OK 100 100 100 100 2.8-2.9 3.6=87, 1007/866=65...(14) H ASP 82 - QB ALA 75 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4076 from cnoeabs.peaks (8.26, 3.94, 58.16 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 77 + HA LEU 76 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4077 from cnoeabs.peaks (8.26, 1.95, 41.92 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + HB2 LEU 76 OK 100 100 100 100 2.5-2.7 359/1.8=82, 4.6=71...(13) H GLY 16 - HB2 LEU 76 far 0 65 0 - 7.7-14.2 H ALA 86 - HB2 LEU 76 far 0 95 0 - 8.3-18.4 Violated in 0 structures by 0.00 A. Peak 4078 from cnoeabs.peaks (8.26, 1.46, 41.92 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + HB3 LEU 76 OK 100 100 100 100 3.2-3.5 359=100, 4077/1.8=85...(10) H GLY 16 - HB3 LEU 76 far 0 65 0 - 7.6-13.9 H ALA 86 - HB3 LEU 76 far 0 95 0 - 8.8-17.7 Violated in 0 structures by 0.00 A. Peak 4079 from cnoeabs.peaks (8.26, 1.81, 26.77 ppm; 5.65 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 77 + HG LEU 76 OK 100 100 100 100 4.5-4.7 360=100, 4080/2.1=97...(11) H GLY 16 - HG LEU 76 far 0 65 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 4080 from cnoeabs.peaks (8.26, 0.88, 26.00 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 77 + QD1 LEU 76 OK 100 100 100 100 4.3-4.4 359/3.1=72, 4077/3245=69...(11) H GLY 16 - QD1 LEU 76 far 0 65 0 - 5.5-10.3 H ALA 86 - QD1 LEU 76 far 0 95 0 - 8.0-17.3 H ASP 88 - QD1 LEU 76 far 0 95 0 - 9.4-21.3 Violated in 0 structures by 0.00 A. Peak 4081 from cnoeabs.peaks (8.26, 0.71, 23.37 ppm; 4.92 A increased from 4.63 A): 1 out of 4 assignments used, quality = 1.00: * H GLU 77 + QD2 LEU 76 OK 100 100 100 100 4.6-4.8 362=100, 3.6/3221=88...(7) H GLY 16 - QD2 LEU 76 far 0 65 0 - 7.1-11.7 H ALA 86 - QD2 LEU 76 far 0 95 0 - 7.3-16.4 H ASP 88 - QD2 LEU 76 far 0 95 0 - 8.6-20.5 Violated in 0 structures by 0.00 A. Peak 4082 from cnoeabs.peaks (7.20, 3.87, 58.49 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 78 + HA GLU 77 OK 100 100 100 100 3.5-3.5 3.6=100 QD PHE 80 - HA GLU 77 far 0 100 0 - 5.6-5.9 QE PHE 57 - HA GLU 77 far 0 95 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 4083 from cnoeabs.peaks (7.20, 1.96, 29.43 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 78 + HB2 GLU 77 OK 100 100 100 100 2.8-3.6 365=100, 363/3263=61...(7) QE PHE 57 - HB2 GLU 77 far 0 95 0 - 6.6-7.6 QD PHE 80 - HB3 GLU 22 far 0 85 0 - 7.5-7.9 QD PHE 80 - HB2 GLU 77 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (7.20, 2.07, 29.43 ppm; 4.28 A increased from 4.03 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 78 + HB3 GLU 77 OK 100 100 100 100 4.0-4.2 4.1=100 QD PHE 80 - HB3 GLU 77 far 0 100 0 - 7.3-7.9 QE PHE 57 - HB3 GLU 77 far 0 95 0 - 8.0-8.4 QD PHE 80 - HB3 GLU 25 far 0 61 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 4085 from cnoeabs.peaks (7.20, 2.22, 36.55 ppm; 4.52 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 78 + HG2 GLU 77 OK 100 100 100 100 2.1-4.1 367=84, 365/3.0=79...(8) QE PHE 57 - HG2 GLU 77 far 0 95 0 - 5.4-8.1 QD PHE 80 - HG2 GLU 77 far 0 100 0 - 6.8-7.8 QD PHE 80 - HG2 GLU 25 far 0 60 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (7.20, 2.46, 36.55 ppm; 5.09 A increased from 4.79 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 78 + HG3 GLU 77 OK 100 100 100 100 2.0-5.0 4.9=100 QE PHE 57 - HG3 GLU 77 far 5 95 5 - 5.7-8.7 QD PHE 80 - HG3 GLU 77 far 0 100 0 - 6.4-8.4 QD PHE 80 - HG3 GLU 25 far 0 52 0 - 6.7-10.2 Violated in 0 structures by 0.00 A. Peak 4087 from cnoeabs.peaks (8.19, 4.26, 56.85 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 79 + HA LYS 78 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4088 from cnoeabs.peaks (8.19, 1.99, 33.27 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HB2 LYS 78 OK 100 100 100 100 3.3-3.4 371=100, 372/1.8=94...(16) H LYS 56 - HB2 LYS 78 far 0 98 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 4089 from cnoeabs.peaks (8.19, 1.87, 33.27 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HB3 LYS 78 OK 100 100 100 100 2.0-2.1 372=100, 371/1.8=84...(16) H LYS 56 - HB3 LYS 78 far 0 98 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 4090 from cnoeabs.peaks (8.19, 1.70, 24.65 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HG2 LYS 78 OK 100 100 100 100 4.5-4.7 373=100, 372/2.8=95...(15) H LYS 56 - HG2 LYS 78 far 0 98 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 4091 from cnoeabs.peaks (8.19, 1.46, 24.65 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HG3 LYS 78 OK 100 100 100 100 4.3-4.6 372/2.8=93, 371/2.8=89...(14) H LYS 56 - HG3 LYS 78 far 0 98 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 4092 from cnoeabs.peaks (8.19, 1.92, 28.25 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HD2 LYS 78 OK 100 100 100 100 3.1-3.6 375=100, 372/3340=100...(16) H LYS 56 - HD2 LYS 78 far 0 98 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 4093 from cnoeabs.peaks (8.19, 1.78, 28.25 ppm; 6.02 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 79 + HD3 LYS 78 OK 100 100 100 100 3.9-4.2 376=100, 375/1.8=100...(14) H LYS 56 - HD3 LYS 78 far 0 98 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 4096 from cnoeabs.peaks (7.86, 4.01, 55.46 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + HA LEU 79 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4097 from cnoeabs.peaks (7.86, 1.25, 42.76 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + HB2 LEU 79 OK 100 100 100 100 2.5-2.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 4098 from cnoeabs.peaks (7.86, 0.38, 42.76 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + HB3 LEU 79 OK 100 100 100 100 3.8-3.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 4099 from cnoeabs.peaks (7.86, 1.48, 26.77 ppm; 4.01 A): 2 out of 2 assignments used, quality = 1.00: * H PHE 80 + HG LEU 79 OK 100 100 100 100 3.8-3.9 379/894=76, 385/2.1=64...(11) H LEU 12 + HG LEU 12 OK 67 67 100 100 2.3-4.2 525=82, 523/3.0=68...(8) Violated in 0 structures by 0.00 A. Peak 4100 from cnoeabs.peaks (7.86, 0.74, 26.10 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + QD1 LEU 79 OK 100 100 100 100 4.6-4.7 385/2.1=89, 381/3.1=84...(10) Violated in 0 structures by 0.00 A. Peak 4101 from cnoeabs.peaks (7.86, 0.78, 21.77 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H PHE 80 + QD2 LEU 79 OK 100 100 100 100 4.2-4.3 385=100, 379/896=84...(10) Violated in 0 structures by 0.00 A. Peak 4102 from cnoeabs.peaks (8.54, 3.38, 50.06 ppm; 5.20 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HD2 PRO 81 OK 100 100 100 100 3.8-4.3 391=100, 389/2.3=93...(7) H LEU 76 - HD2 PRO 81 far 0 100 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 4103 from cnoeabs.peaks (8.54, 3.16, 50.06 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HD3 PRO 81 OK 100 100 100 100 2.7-3.6 392=100, 389/2.3=100...(7) H LEU 76 - HD3 PRO 81 far 0 100 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 4104 from cnoeabs.peaks (8.54, 4.41, 63.40 ppm; 3.61 A increased from 3.04 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HA PRO 81 OK 100 100 100 100 3.4-3.6 3.6=100 H LEU 76 - HA PRO 81 far 0 100 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 4105 from cnoeabs.peaks (8.54, 2.29, 31.47 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: * H ASP 82 + HB2 PRO 81 OK 100 100 100 100 1.8-4.3 3.9=100 H GLY 61 - HG2 MET 11 far 0 68 0 - 7.5-11.3 H LEU 76 - HB2 PRO 81 far 0 100 0 - 8.4-9.9 H LEU 76 - HG2 MET 11 far 0 71 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 4106 from cnoeabs.peaks (8.54, 1.97, 31.47 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 82 + HB3 PRO 81 OK 100 100 100 100 1.9-3.6 3.9=100 H LEU 76 - HB3 PRO 81 far 0 100 0 - 8.5-9.9 H GLY 61 - HB2 GLN 58 far 0 89 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 4107 from cnoeabs.peaks (8.54, 1.86, 27.14 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: * H ASP 82 + HG2 PRO 81 OK 100 100 100 100 1.8-2.8 389=100, 388/2.3=94...(7) Violated in 0 structures by 0.00 A. Peak 4108 from cnoeabs.peaks (8.54, 1.92, 27.14 ppm; 5.70 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 82 + HG3 PRO 81 OK 100 100 100 100 3.3-4.2 390=100, 389/1.8=100...(6) H ASP 82 - HG3 PRO 84 far 0 60 0 - 8.5-9.4 H LEU 76 - HG3 PRO 81 far 0 100 0 - 9.6-9.7 Violated in 0 structures by 0.00 A. Peak 4109 from cnoeabs.peaks (8.07, 4.62, 54.19 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * H THR 83 + HA ASP 82 OK 99 100 100 99 3.1-3.4 394=89, 393/3.0=49...(6) H GLU 51 - HA GLU 33 far 0 86 0 - 7.8-8.1 Violated in 3 structures by 0.01 A. Peak 4110 from cnoeabs.peaks (8.07, 2.69, 40.82 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H THR 83 + HB2 ASP 82 OK 100 100 100 100 3.5-3.8 395=100, 4109/3.0=76...(4) H THR 83 - HB2 ASP 88 far 0 78 0 - 8.4-18.7 Violated in 0 structures by 0.00 A. Peak 4111 from cnoeabs.peaks (8.07, 2.59, 40.82 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H THR 83 + HB3 ASP 82 OK 100 100 100 100 3.4-4.4 396=94, 395/1.8=85...(5) H THR 83 - HB3 ASP 88 far 0 94 0 - 9.1-18.2 Violated in 4 structures by 0.02 A. Peak 4114 from cnoeabs.peaks (8.31, 4.37, 62.94 ppm; 3.01 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 85 + HA PRO 84 OK 100 100 100 100 2.2-3.4 397=100, 4116/2.3=36...(8) Violated in 1 structures by 0.02 A. Peak 4115 from cnoeabs.peaks (8.31, 2.25, 31.39 ppm; 4.95 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 85 + HB2 PRO 84 OK 100 100 100 100 1.9-4.4 4.3=100 H TYR 70 - HG3 MET 11 far 3 50 5 - 5.0-9.2 H GLY 16 - HG3 MET 11 far 0 69 0 - 8.4-13.1 H LYS 64 - HG3 MET 11 far 0 71 0 - 8.9-14.6 H ALA 60 - HG3 MET 11 far 0 86 0 - 9.4-11.8 H GLY 16 - HB2 PRO 84 far 0 87 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (8.31, 1.85, 31.39 ppm; 4.10 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 85 + HB3 PRO 84 OK 100 100 100 100 1.9-4.1 399=93, 397/2.3=93...(6) H GLY 16 - HB3 PRO 84 far 0 87 0 - 8.2-19.7 Violated in 1 structures by 0.00 A. Peak 4117 from cnoeabs.peaks (8.31, 2.00, 27.14 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 85 + HG2 PRO 84 OK 100 100 100 100 3.8-5.8 400=100, 4116/2.3=100...(5) H GLY 16 - HG2 PRO 84 far 0 87 0 - 8.5-20.0 Violated in 0 structures by 0.00 A. Peak 4118 from cnoeabs.peaks (8.31, 1.95, 27.14 ppm; 5.58 A): 1 out of 3 assignments used, quality = 1.00: * H LEU 85 + HG3 PRO 84 OK 100 100 100 100 3.1-5.4 4116/2.3=98, 397/3.8=96...(6) H GLY 16 - HG3 PRO 84 far 0 87 0 - 7.3-20.8 H LEU 85 - HG3 PRO 81 far 0 60 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 4119 from cnoeabs.peaks (8.25, 4.26, 54.82 ppm; 2.89 A): 2 out of 6 assignments used, quality = 1.00: * H ALA 86 + HA LEU 85 OK 100 100 100 100 2.1-2.6 405=100, 406/3.0=29...(9) H ASP 88 + HA LEU 87 OK 74 82 100 90 2.2-3.2 415=71, 414/2.9=30...(7) H ASP 88 - HA LEU 85 far 0 100 0 - 4.1-8.6 H ALA 86 - HA LEU 87 far 0 82 0 - 4.3-5.5 H GLU 77 - HA LEU 85 far 0 95 0 - 6.3-15.3 H ASP 88 - HA ASP 53 far 0 77 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (8.25, 1.51, 42.21 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: * H ALA 86 + HB2 LEU 85 OK 100 100 100 100 1.9-4.1 4.3=100 H ASP 88 + HB3 LEU 87 OK 84 84 100 100 3.8-4.0 4.2=100 H ASP 88 - HB2 LEU 85 far 5 100 5 - 3.7-8.1 H ALA 86 - HB3 LEU 87 far 0 84 0 - 5.1-6.2 H GLU 77 - HB2 LEU 85 far 0 95 0 - 6.4-17.3 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (8.25, 1.59, 42.21 ppm; 4.55 A increased from 4.28 A): 3 out of 6 assignments used, quality = 1.00: * H ALA 86 + HB3 LEU 85 OK 100 100 100 100 3.3-4.5 4.3=100 H ASP 88 + HB2 LEU 87 OK 98 98 100 100 3.9-4.6 4.2=100 H ALA 86 + HB2 LEU 87 OK 67 98 75 91 3.7-6.4 1014/3.9=61, 410/3.1=31...(7) H ASP 88 - HB3 LEU 85 far 0 100 0 - 5.3-9.1 H GLU 77 - HB3 LEU 85 far 0 95 0 - 5.9-15.7 H GLU 77 - HB2 LEU 87 far 0 91 0 - 8.8-19.7 Violated in 0 structures by 0.00 A. Peak 4122 from cnoeabs.peaks (8.25, 1.60, 26.77 ppm; 5.41 A increased from 4.56 A): 3 out of 12 assignments used, quality = 1.00: * H ALA 86 + HG LEU 85 OK 100 100 100 100 4.1-6.0 405/3.7=97, 406/3.0=90...(10) H ASP 88 + HG LEU 87 OK 100 100 100 100 3.8-5.9 4.9=100 H ALA 86 + HG LEU 87 OK 81 100 85 96 2.7-7.3 1014/5.2=62, 410/2.1=46...(7) H ASP 88 - HG LEU 85 far 5 100 5 - 4.5-10.3 H GLU 77 - HG LEU 85 far 5 95 5 - 5.0-17.5 H GLU 77 - HG LEU 73 far 0 84 0 - 6.2-6.5 H GLU 22 - HG LEU 23 far 0 87 0 - 7.1-7.2 H GLU 22 - HG LEU 73 far 0 77 0 - 7.7-10.2 H ALA 86 - HG LEU 73 far 0 93 0 - 7.8-20.5 H GLU 77 - HG LEU 23 far 0 93 0 - 8.3-8.5 H GLU 77 - HG LEU 87 far 0 93 0 - 8.9-19.4 H VAL 66 - HG LEU 73 far 0 85 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (8.25, 0.89, 24.73 ppm; 4.74 A increased from 4.46 A): 3 out of 8 assignments used, quality = 1.00: * H ALA 86 + QD1 LEU 85 OK 100 100 100 100 3.8-5.0 405/4.0=83, 406/3.1=75...(10) H ALA 86 + QD1 LEU 87 OK 75 100 80 94 1.9-6.6 1014/4.7=55, 409=41...(10) H ASP 88 + QD1 LEU 87 OK 70 100 70 100 3.7-5.5 4.8=94, 417/3.1=76...(6) H ASP 88 - QD1 LEU 85 far 5 100 5 - 4.7-9.1 H GLU 77 - QD1 LEU 85 far 5 95 5 - 4.9-13.1 H GLU 77 - QD1 LEU 87 far 0 94 0 - 7.1-17.6 H GLU 22 - QD1 LEU 87 far 0 88 0 - 7.9-21.1 H GLU 22 - QD1 LEU 85 far 0 89 0 - 8.8-20.3 Violated in 0 structures by 0.00 A. Peak 4124 from cnoeabs.peaks (8.25, 0.84, 23.25 ppm; 5.10 A increased from 4.30 A): 3 out of 8 assignments used, quality = 1.00: * H ALA 86 + QD2 LEU 85 OK 100 100 100 100 2.3-5.6 405/4.0=90, 406/3.1=83...(10) H ASP 88 + QD2 LEU 87 OK 94 94 100 100 3.6-4.9 4.8=100 H ALA 86 + QD2 LEU 87 OK 77 94 85 97 1.9-6.6 1014/4.7=63, 410=51...(7) H ASP 88 - QD2 LEU 85 poor 14 100 35 39 2.0-8.8 414/927=26, 420=9...(4) H GLU 77 - QD2 LEU 85 far 9 95 10 - 4.9-15.4 H GLU 77 - QD2 LEU 87 far 0 85 0 - 7.2-17.5 H GLU 22 - QD2 LEU 85 far 0 89 0 - 8.6-22.7 H GLU 22 - QD2 LEU 87 far 0 79 0 - 9.3-23.4 Violated in 0 structures by 0.00 A. Peak 4125 from cnoeabs.peaks (8.19, 4.29, 51.91 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 87 + HA ALA 86 OK 100 100 100 100 2.1-3.0 412=100, 1015/3.0=38...(4) H LEU 79 - HA ALA 86 far 0 100 0 - 9.0-18.7 Violated in 0 structures by 0.00 A. Peak 4126 from cnoeabs.peaks (8.19, 1.34, 18.84 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * H LEU 87 + QB ALA 86 OK 100 100 100 100 3.1-3.7 3.7=100 H LEU 87 - QB ALA 89 far 4 84 5 - 4.3-8.2 H LEU 79 - QB ALA 86 far 0 100 0 - 6.2-15.7 H LEU 79 - QB ALA 89 far 0 83 0 - 9.2-22.5 Violated in 0 structures by 0.00 A. Peak 4127 from cnoeabs.peaks (8.25, 4.24, 54.99 ppm; 2.81 A): 2 out of 6 assignments used, quality = 0.98: * H ASP 88 + HA LEU 87 OK 90 100 100 90 2.2-3.2 415=73, 414/2.9=28...(7) H ALA 86 + HA LEU 85 OK 79 82 100 96 2.1-2.6 405=90, 406/3.0=27...(9) H ASP 88 - HA LEU 85 far 0 82 0 - 4.1-8.6 H ALA 86 - HA LEU 87 far 0 100 0 - 4.3-5.5 H GLU 77 - HA LEU 85 far 0 73 0 - 6.3-15.3 H ASP 88 - HA ASP 53 far 0 86 0 - 9.6-29.5 Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (8.25, 1.60, 42.16 ppm; 4.66 A increased from 4.14 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 88 + HB2 LEU 87 OK 100 100 100 100 3.9-4.6 4.2=100 H ALA 86 + HB3 LEU 85 OK 98 98 100 100 3.3-4.5 4.3=100 H ALA 86 + HB2 LEU 87 OK 69 100 75 92 3.7-6.4 1014/3.9=63, 410/3.1=32...(7) H ASP 88 - HB3 LEU 85 far 0 98 0 - 5.3-9.1 H GLU 77 - HB3 LEU 85 far 0 91 0 - 5.9-15.7 H GLU 77 - HB2 LEU 87 far 0 95 0 - 8.8-19.7 Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (8.25, 1.53, 42.16 ppm; 4.28 A): 2 out of 5 assignments used, quality = 1.00: * H ASP 88 + HB3 LEU 87 OK 100 100 100 100 3.8-4.0 4.2=100 H ALA 86 + HB2 LEU 85 OK 84 84 100 100 1.9-4.1 4.3=100 H ASP 88 - HB2 LEU 85 far 4 84 5 - 3.7-8.1 H ALA 86 - HB3 LEU 87 far 0 100 0 - 5.1-6.2 H GLU 77 - HB2 LEU 85 far 0 75 0 - 6.4-17.3 Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (8.25, 1.61, 26.77 ppm; 5.41 A increased from 4.56 A): 3 out of 12 assignments used, quality = 1.00: * H ASP 88 + HG LEU 87 OK 100 100 100 100 3.8-5.9 4.9=100 H ALA 86 + HG LEU 85 OK 100 100 100 100 4.1-6.0 405/3.7=97, 406/3.0=90...(10) H ALA 86 + HG LEU 87 OK 82 100 85 96 2.7-7.3 1014/5.2=62, 410/2.1=46...(7) H ASP 88 - HG LEU 85 far 5 100 5 - 4.5-10.3 H GLU 77 - HG LEU 85 far 5 93 5 - 5.0-17.5 H GLU 77 - HG LEU 73 far 0 90 0 - 6.2-6.5 H GLU 22 - HG LEU 23 far 0 89 0 - 7.1-7.2 H GLU 22 - HG LEU 73 far 0 84 0 - 7.7-10.2 H ALA 86 - HG LEU 73 far 0 98 0 - 7.8-20.5 H GLU 77 - HG LEU 23 far 0 94 0 - 8.3-8.5 H GLU 77 - HG LEU 87 far 0 95 0 - 8.9-19.4 H VAL 66 - HG LEU 73 far 0 91 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (8.25, 0.89, 24.73 ppm; 4.85 A increased from 4.31 A): 3 out of 8 assignments used, quality = 1.00: H ALA 86 + QD1 LEU 85 OK 100 100 100 100 3.8-5.0 405/4.0=85, 406/3.1=78...(10) H ALA 86 + QD1 LEU 87 OK 76 100 80 95 1.9-6.6 1014/4.7=57, 409=41...(10) * H ASP 88 + QD1 LEU 87 OK 70 100 70 100 3.7-5.5 4.8=100 H ASP 88 - QD1 LEU 85 far 5 100 5 - 4.7-9.1 H GLU 77 - QD1 LEU 85 far 5 94 5 - 4.9-13.1 H GLU 77 - QD1 LEU 87 far 0 95 0 - 7.1-17.6 H GLU 22 - QD1 LEU 87 far 0 89 0 - 7.9-21.1 H GLU 22 - QD1 LEU 85 far 0 88 0 - 8.8-20.3 Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (8.25, 0.84, 23.40 ppm; 5.12 A increased from 4.31 A): 3 out of 8 assignments used, quality = 1.00: * H ASP 88 + QD2 LEU 87 OK 100 100 100 100 3.6-4.9 4.8=100 H ALA 86 + QD2 LEU 85 OK 94 94 100 100 2.3-5.6 405/4.0=90, 406/3.1=83...(10) H ALA 86 + QD2 LEU 87 OK 82 100 85 97 1.9-6.6 1014/4.7=63, 2.9/5963=51...(7) H ASP 88 - QD2 LEU 85 poor 13 94 35 40 2.0-8.8 414/927=26, 420=9...(4) H GLU 77 - QD2 LEU 85 far 9 85 10 - 4.9-15.4 H GLU 77 - QD2 LEU 87 far 0 95 0 - 7.2-17.5 H GLU 22 - QD2 LEU 85 far 0 79 0 - 8.6-22.7 H GLU 22 - QD2 LEU 87 far 0 89 0 - 9.3-23.4 Violated in 0 structures by 0.00 A. Peak 4133 from cnoeabs.peaks (8.11, 4.53, 53.81 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 89 + HA ASP 88 OK 100 100 100 100 2.1-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4134 from cnoeabs.peaks (8.11, 2.67, 40.95 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 89 + HB2 ASP 88 OK 100 100 100 100 1.9-4.5 4.4=100 Violated in 3 structures by 0.00 A. Peak 4135 from cnoeabs.peaks (8.11, 2.58, 40.95 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: * H ALA 89 + HB3 ASP 88 OK 99 100 100 99 2.6-4.3 4.4=92, 422/3.0=80, 4.6/931=51 Violated in 1 structures by 0.00 A. Peak 4136 from cnoeabs.peaks (8.38, 4.25, 52.50 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: * H ASN 90 + HA ALA 89 OK 100 100 100 100 2.1-3.5 3.6=100 H ARG 28 - HA ALA 89 far 0 68 0 - 9.6-31.8 Violated in 0 structures by 0.00 A. Peak 4137 from cnoeabs.peaks (8.38, 1.35, 19.01 ppm; 4.28 A): 1 out of 6 assignments used, quality = 1.00: * H ASN 90 + QB ALA 89 OK 100 100 100 100 1.9-3.7 3.6=100 H ASN 90 - QB ALA 86 far 4 84 5 - 4.8-11.9 H ARG 28 - QB ALA 89 far 0 68 0 - 6.2-28.1 H ALA 72 - QB ALA 89 far 0 60 0 - 6.7-24.6 H ARG 28 - QB ALA 86 far 0 50 0 - 8.5-24.9 H LEU 23 - QB ALA 86 far 0 81 0 - 9.2-21.7 Violated in 0 structures by 0.00 A. Peak 4139 from cnoeabs.peaks (7.72, 2.83, 38.59 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.85: * H LYS 91 + HB2 ASN 90 OK 78 100 100 78 2.0-4.6 4.6=63, 1018/4.0=40 H ASN 24 + HB3 ASN 24 OK 29 29 100 100 2.1-2.1 3.7=100 H ASN 24 - HB3 ASN 18 far 0 35 0 - 7.2-7.8 H ASN 24 - HB2 ASN 18 far 0 37 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 4140 from cnoeabs.peaks (7.72, 2.71, 38.59 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 91 + HB3 ASN 90 OK 100 100 100 100 2.2-4.5 4.6=100 H ASN 24 - HB3 ASN 90 far 0 68 0 - 9.7-27.0 Violated in 0 structures by 0.00 A. Peak 4141 from cnoeabs.peaks (7.12, 3.99, 64.88 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + HA PRO 19 OK 100 100 100 100 4.4-4.7 1020=100, 59/3.5=99...(7) HD22 ASN 18 + HA PRO 19 OK 45 100 50 90 5.2-7.8 6065/3.5=73, 4341/3.6=36...(5) Violated in 0 structures by 0.00 A. Peak 4142 from cnoeabs.peaks (8.23, 3.99, 64.88 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HA PRO 19 OK 100 100 100 100 3.4-3.7 1024=100, 960/1029=68...(10) Violated in 0 structures by 0.00 A. Peak 4143 from cnoeabs.peaks (1.84, 3.99, 64.88 ppm; 3.58 A): 2 out of 2 assignments used, quality = 0.98: * HB2 GLU 22 + HA PRO 19 OK 95 100 95 100 2.3-4.3 4144=79, 1.8/4146=60...(10) HG3 PRO 19 + HA PRO 19 OK 65 71 100 92 4.0-4.0 3.8=81, 56/3.5=30...(4) Violated in 1 structures by 0.00 A. Peak 4144 from cnoeabs.peaks (3.99, 1.84, 29.30 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 19 + HB2 GLU 22 OK 100 100 100 100 2.3-4.3 4146/1.8=71, 4143=59...(10) HA3 GLY 16 - HB2 GLU 22 far 0 92 0 - 6.8-9.7 HA GLU 25 - HB2 GLU 22 far 0 92 0 - 7.4-8.2 HA ALA 72 - HB2 GLU 22 far 0 68 0 - 8.1-9.9 Violated in 1 structures by 0.02 A. Peak 4145 from cnoeabs.peaks (1.94, 3.99, 64.88 ppm; 3.99 A increased from 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLU 22 + HA PRO 19 OK 100 100 100 100 3.1-4.2 4146=97, 1.8/4144=78...(9) HG2 PRO 19 + HA PRO 19 OK 89 89 100 100 3.9-3.9 3.8=100 HB2 LEU 76 - HA PRO 19 far 0 100 0 - 5.0-5.5 HB VAL 20 - HA PRO 19 far 0 100 0 - 5.6-5.6 HG3 PRO 84 - HA PRO 19 far 0 99 0 - 9.3-20.7 HB2 GLU 77 - HA PRO 19 far 0 90 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 4146 from cnoeabs.peaks (3.99, 1.94, 29.30 ppm; 4.03 A increased from 3.80 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 19 + HB3 GLU 22 OK 100 100 100 100 3.1-4.2 4144/1.8=80, 1024/581=62...(9) HA GLU 25 - HB3 GLU 22 far 0 92 0 - 7.5-8.2 HA3 GLY 16 - HB3 GLU 22 far 0 92 0 - 7.5-9.5 HA LEU 79 - HB2 GLU 77 far 0 66 0 - 7.8-8.0 HA ALA 72 - HB2 GLU 77 far 0 52 0 - 8.6-10.3 HA ALA 71 - HB2 GLU 77 far 0 63 0 - 9.1-10.6 HA ALA 72 - HB3 GLU 22 far 0 68 0 - 9.2-10.0 HA PRO 19 - HB2 GLU 77 far 0 86 0 - 9.7-10.9 Violated in 1 structures by 0.01 A. Peak 4147 from cnoeabs.peaks (8.38, 3.99, 64.88 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + HA PRO 19 OK 100 100 100 100 3.1-3.2 1029=100, 960/1024=81...(13) Violated in 0 structures by 0.00 A. Peak 4148 from cnoeabs.peaks (8.23, 3.38, 65.78 ppm; 5.61 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 22 + HA VAL 20 OK 100 100 100 100 4.9-5.1 1022=98, 64/3.5=96...(8) H VAL 66 - HA VAL 20 far 0 60 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (8.38, 3.38, 65.78 ppm; 4.50 A increased from 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + HA VAL 20 OK 100 100 100 100 4.3-4.4 1028=99, 586/4150=73...(13) Violated in 0 structures by 0.00 A. Peak 4150 from cnoeabs.peaks (2.02, 3.38, 65.78 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.98: * HB2 LEU 23 + HA VAL 20 OK 98 100 100 98 3.4-3.7 6102/4389=60...(7) HE3 LYS 68 - HA VAL 20 far 0 60 0 - 5.1-6.5 HB2 GLU 25 - HA VAL 20 far 0 76 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4151 from cnoeabs.peaks (3.38, 2.02, 40.48 ppm; 5.15 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 20 + HB2 LEU 23 OK 100 100 100 100 3.4-3.7 4150=100, 4152/1.8=91...(7) HA VAL 20 + HE3 LYS 68 OK 29 38 80 95 5.1-6.5 ~4395=63, ~4399=57...(8) Violated in 0 structures by 0.00 A. Peak 4152 from cnoeabs.peaks (1.26, 3.38, 65.78 ppm; 4.63 A increased from 4.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 23 + HA VAL 20 OK 100 100 100 100 4.5-4.7 1.8/4150=94...(8) HG2 LYS 17 - HA VAL 20 far 0 81 0 - 7.7-11.6 HG3 LYS 65 - HA VAL 20 far 0 100 0 - 8.2-11.1 HG3 LYS 17 - HA VAL 20 far 0 97 0 - 8.7-12.0 Violated in 2 structures by 0.00 A. Peak 4153 from cnoeabs.peaks (3.38, 1.26, 40.48 ppm; 5.20 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + HB3 LEU 23 OK 100 100 100 100 4.5-4.7 4152=100, 4150/1.8=99...(8) Violated in 0 structures by 0.00 A. Peak 4154 from cnoeabs.peaks (7.74, 3.38, 65.78 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HA VAL 20 OK 100 100 100 100 4.5-4.9 1034=100, 79/4150=83...(8) Violated in 0 structures by 0.00 A. Peak 4155 from cnoeabs.peaks (8.38, 4.14, 57.74 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + HA MET 21 OK 100 100 100 100 4.6-4.8 1026=100, 960/3.6=93...(9) Violated in 0 structures by 0.00 A. Peak 4156 from cnoeabs.peaks (7.74, 4.14, 57.74 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HA MET 21 OK 100 100 100 100 3.4-3.5 1033=100, 594/4159=70...(11) Violated in 0 structures by 0.00 A. Peak 4157 from cnoeabs.peaks (2.92, 4.14, 57.74 ppm; 3.63 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.99: * HB2 ASN 24 + HA MET 21 OK 99 100 100 99 3.5-3.7 1.8/4159=78, 4158=68...(8) Violated in 2 structures by 0.00 A. Peak 4158 from cnoeabs.peaks (4.14, 2.92, 38.33 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + HB2 ASN 24 OK 100 100 100 100 3.5-3.7 4157=100, 4159/1.8=91...(8) Violated in 0 structures by 0.00 A. Peak 4159 from cnoeabs.peaks (2.86, 4.14, 57.74 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.99: * HB3 ASN 24 + HA MET 21 OK 99 100 100 99 2.5-2.6 1.8/4157=67, 4160=61...(12) HE2 LYS 17 - HA MET 21 far 0 97 0 - 4.7-10.3 HB3 ASN 18 - HA MET 21 far 0 100 0 - 5.1-5.7 HE3 LYS 17 - HA MET 21 far 0 100 0 - 5.8-10.5 HB2 ASN 18 - HA MET 21 far 0 100 0 - 6.2-7.2 HB3 TYR 32 - HA MET 21 far 0 100 0 - 8.9-9.7 HE2 LYS 65 - HA MET 21 far 0 73 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 4160 from cnoeabs.peaks (4.14, 2.86, 38.33 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: * HA MET 21 + HB3 ASN 24 OK 100 100 100 100 2.5-2.6 4159=100, 4157/1.8=86...(12) HA MET 21 - HB3 ASN 18 far 0 90 0 - 5.1-5.7 HA MET 21 - HB2 ASN 18 far 0 90 0 - 6.2-7.2 HB THR 83 - HB2 ASN 90 far 0 37 0 - 8.2-22.0 HA ALA 74 - HB2 ASN 90 far 0 51 0 - 8.6-29.3 Violated in 0 structures by 0.00 A. Peak 4161 from cnoeabs.peaks (7.36, 4.14, 57.74 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 25 + HA MET 21 OK 100 100 100 100 4.8-5.0 1038=100, 962/1033=89...(7) Violated in 0 structures by 0.00 A. Peak 4162 from cnoeabs.peaks (7.74, 3.89, 59.27 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: * H ASN 24 + HA GLU 22 OK 100 100 100 100 4.0-4.3 1031=100, 77/3.6=90...(8) Violated in 0 structures by 0.00 A. Peak 4163 from cnoeabs.peaks (7.36, 3.89, 59.27 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 25 + HA GLU 22 OK 100 100 100 100 3.4-3.5 1037=100, 599/4164=65...(7) Violated in 0 structures by 0.00 A. Peak 4164 from cnoeabs.peaks (1.99, 3.89, 59.27 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.97: * HB2 GLU 25 + HA GLU 22 OK 97 100 100 97 2.8-3.6 4165=92, 599/1037=53...(4) HB2 LEU 23 - HA GLU 22 far 0 76 0 - 5.7-5.8 HB3 PRO 19 - HA GLU 22 far 0 98 0 - 7.3-7.5 HB2 PRO 19 - HA GLU 22 far 0 95 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 4165 from cnoeabs.peaks (3.89, 1.99, 29.47 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 22 + HB2 GLU 25 OK 100 100 100 100 2.8-3.6 4164=100, 1037/599=56...(4) Violated in 0 structures by 0.00 A. Peak 4166 from cnoeabs.peaks (2.10, 3.89, 59.27 ppm; 3.21 A): 2 out of 3 assignments used, quality = 0.88: HG3 GLU 22 + HA GLU 22 OK 70 76 95 98 3.7-3.8 1.8/1567=57, 4.0=52...(14) HG2 GLU 22 + HA GLU 22 OK 61 63 100 97 2.9-3.5 4.0=52, 1.8/1573=51...(11) ! HB3 GLU 25 - HA GLU 22 far 0 100 0 - 4.4-4.8 Violated in 1 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (3.89, 2.10, 29.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.46: HA GLU 77 + HB3 GLU 77 OK 46 46 100 100 2.3-2.4 3.0=100 ! HA GLU 22 - HB3 GLU 25 far 5 100 5 - 4.4-4.8 HA LEU 73 - HB3 GLU 77 far 0 40 0 - 5.2-6.3 Violated in 0 structures by 0.00 A. Peak 4168 from cnoeabs.peaks (7.36, 3.93, 57.73 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: * H GLU 25 + HA LEU 23 OK 100 100 100 100 3.7-3.9 1035=100, 90/4526=73...(12) H ALA 75 + HA LEU 73 OK 79 79 100 100 4.0-4.1 1083=85, 350/3.6=74...(12) H ALA 75 - HA LEU 23 far 0 100 0 - 7.4-7.7 H GLU 25 - HA LEU 73 far 0 80 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4169 from cnoeabs.peaks (8.26, 3.28, 60.43 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.88: * H VAL 66 + HA LYS 64 OK 70 100 70 99 4.9-5.1 300/3.6=75, 998/1046=67...(9) H LYS 64 + HA LYS 64 OK 60 60 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 4170 from cnoeabs.peaks (7.41, 3.28, 60.43 ppm; 4.19 A increased from 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + HA LYS 64 OK 100 100 100 100 3.8-4.1 1046=100, 828/4172=75...(11) Violated in 0 structures by 0.00 A. Peak 4171 from cnoeabs.peaks (1.37, 3.28, 60.43 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 64 + HA LYS 64 OK 98 98 100 100 2.8-3.0 3.0=100 * QB ALA 67 + HA LYS 64 OK 94 100 100 94 2.6-2.8 4172=65, 828/1046=32...(13) HG2 LYS 68 - HA LYS 64 far 0 100 0 - 3.8-6.8 QB ALA 69 - HA LYS 64 far 0 93 0 - 7.1-7.3 HG2 LYS 44 - HA LYS 64 far 0 100 0 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 4172 from cnoeabs.peaks (3.28, 1.37, 18.31 ppm; 3.49 A): 1 out of 1 assignment used, quality = 0.97: * HA LYS 64 + QB ALA 67 OK 97 100 100 97 2.6-2.8 4171=49, 1046/828=44...(13) Violated in 0 structures by 0.00 A. Peak 4173 from cnoeabs.peaks (7.98, 3.28, 60.43 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HA LYS 64 OK 100 100 100 100 3.8-4.0 1051=100, 4045/4172=76...(9) Violated in 0 structures by 0.00 A. Peak 4174 from cnoeabs.peaks (7.41, 3.74, 59.94 ppm; 5.30 A increased from 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + HA LYS 65 OK 100 100 100 100 4.9-5.0 1044=99, 998/3.6=94...(7) Violated in 0 structures by 0.00 A. Peak 4175 from cnoeabs.peaks (7.98, 3.74, 59.94 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HA LYS 65 OK 100 100 100 100 3.7-3.8 1050=100, 831/4177=62...(13) Violated in 0 structures by 0.00 A. Peak 4176 from cnoeabs.peaks (1.60, 3.74, 59.94 ppm; 3.46 A): 3 out of 4 assignments used, quality = 1.00: * HB2 LYS 68 + HA LYS 65 OK 99 100 100 99 2.8-2.9 4177=62, 831/1050=47...(13) HD3 LYS 65 + HA LYS 65 OK 62 78 80 100 2.4-4.6 2.8/2912=50, 4.6=42...(37) HD2 LYS 65 + HA LYS 65 OK 42 71 60 100 2.9-4.7 2.8/2912=50, 4.6=42...(37) HB2 LEU 12 - HA LYS 65 far 0 100 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 4177 from cnoeabs.peaks (3.74, 1.60, 32.10 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HB2 LYS 68 OK 100 100 100 100 2.8-2.9 4179/1.8=65, 1050/831=63...(13) Violated in 0 structures by 0.00 A. Peak 4178 from cnoeabs.peaks (1.29, 3.74, 59.94 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.74: HG3 LYS 65 + HA LYS 65 OK 60 60 100 100 2.1-3.8 3.7=82, 816/2.9=30...(21) * HB3 LYS 68 + HA LYS 65 OK 34 100 35 98 3.6-4.3 1.8/4177=56, 4179=47...(13) QB ALA 60 - HA LYS 65 far 0 89 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 4179 from cnoeabs.peaks (3.74, 1.29, 32.10 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 65 + HB3 LYS 68 OK 100 100 100 100 3.6-4.3 4177/1.8=88, 1050/832=66...(13) Violated in 0 structures by 0.00 A. Peak 4180 from cnoeabs.peaks (7.52, 3.74, 59.94 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HA LYS 65 OK 100 100 100 100 4.2-4.5 1056=100, 1000/1050=77...(12) H ASN 63 - HA LYS 65 far 0 100 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 4181 from cnoeabs.peaks (7.98, 3.61, 65.20 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HA VAL 66 OK 100 100 100 100 4.3-4.4 1048=100, 1000/1055=91...(8) Violated in 0 structures by 0.00 A. Peak 4182 from cnoeabs.peaks (7.52, 3.61, 65.20 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HA VAL 66 OK 100 100 100 100 3.3-3.4 1055=100, 841/4183=75...(14) H ASN 63 - HA VAL 66 far 0 100 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 4183 from cnoeabs.peaks (1.38, 3.61, 65.20 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.96: * QB ALA 69 + HA VAL 66 OK 96 100 100 96 2.4-2.5 4184=77, 841/1055=42...(10) QB ALA 67 - HA VAL 66 far 0 93 0 - 5.0-5.0 HG2 LYS 68 - HA VAL 66 far 0 89 0 - 7.1-8.1 HB3 LEU 12 - HA VAL 66 far 0 98 0 - 7.9-10.9 HB2 LYS 64 - HA VAL 66 far 0 76 0 - 8.1-8.3 QB ALA 89 - HA VAL 66 far 0 60 0 - 8.3-28.1 Violated in 0 structures by 0.00 A. Peak 4184 from cnoeabs.peaks (3.61, 1.38, 17.66 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 66 + QB ALA 69 OK 100 100 100 100 2.4-2.5 4183=100, 1055/841=50...(10) Violated in 0 structures by 0.00 A. Peak 4185 from cnoeabs.peaks (8.33, 3.61, 65.20 ppm; 4.39 A): 1 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA VAL 66 OK 100 100 100 100 4.0-4.2 1061=90, 330/4183=87...(7) H ALA 72 - HA VAL 66 far 0 95 0 - 7.6-7.7 H ALA 60 - HA VAL 66 far 0 71 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 4186 from cnoeabs.peaks (7.52, 3.80, 55.50 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 69 + HA ALA 67 OK 100 100 100 100 4.2-4.4 1053=100, 1000/3.6=82...(8) H ASN 63 + HA ALA 67 OK 75 100 75 100 4.9-5.6 5393/2.1=83...(8) Violated in 0 structures by 0.00 A. Peak 4187 from cnoeabs.peaks (8.33, 3.80, 55.50 ppm; 3.65 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA ALA 67 OK 100 100 100 100 3.5-3.6 1060=100, 844/4188=51...(9) H ALA 60 + HA ALA 67 OK 70 71 100 98 4.0-4.2 3.0/5487=49, 5353=45...(12) H ALA 72 - HA ALA 67 far 0 95 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 4188 from cnoeabs.peaks (2.98, 3.80, 55.50 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * HB2 TYR 70 + HA ALA 67 OK 100 100 100 100 2.8-2.9 4189=84, 2.5/5485=65...(12) HD3 ARG 45 - HA ALA 67 far 0 57 0 - 6.6-10.7 HD2 ARG 45 - HA ALA 67 far 0 57 0 - 6.9-9.9 HE2 LYS 91 - HA ALA 67 far 0 85 0 - 8.9-40.7 Violated in 0 structures by 0.00 A. Peak 4189 from cnoeabs.peaks (3.80, 2.98, 37.49 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + HB2 TYR 70 OK 100 100 100 100 2.8-2.9 4188=100, 5485/2.5=72...(12) HD3 PRO 19 - HB2 TYR 70 far 0 98 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 4190 from cnoeabs.peaks (3.32, 3.80, 55.50 ppm; 4.62 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + HA ALA 67 OK 100 100 100 100 4.3-4.4 4191=100, 1.8/4188=93...(13) Violated in 0 structures by 0.00 A. Peak 4191 from cnoeabs.peaks (3.80, 3.32, 37.49 ppm; 4.47 A increased from 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + HB3 TYR 70 OK 100 100 100 100 4.3-4.4 4190=91, 4188/1.8=91...(13) HD3 PRO 19 - HB3 TYR 70 far 0 98 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 4192 from cnoeabs.peaks (8.13, 3.80, 55.50 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 71 + HA ALA 67 OK 100 100 100 100 4.0-4.6 1066=100, 1002/1060=85...(7) H MET 11 - HA ALA 67 far 0 68 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 4193 from cnoeabs.peaks (8.33, 3.54, 60.08 ppm; 4.82 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + HA LYS 68 OK 100 100 100 100 4.4-4.6 1058=100, 328/3.6=84...(7) H ALA 72 + HA LYS 68 OK 95 95 100 100 4.4-4.5 1071=95, 3.7/4195=78...(8) H ALA 60 - HA LYS 68 far 0 71 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 4194 from cnoeabs.peaks (8.13, 3.54, 60.08 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 71 + HA LYS 68 OK 100 100 100 100 3.6-3.7 1065=100, 850/4195=79...(12) H MET 11 - HA LYS 68 far 0 68 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 4195 from cnoeabs.peaks (1.52, 3.54, 60.08 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 71 + HA LYS 68 OK 100 100 100 100 2.6-2.7 4196=93, 850/1065=49...(15) QB ALA 72 - HA LYS 68 far 0 65 0 - 4.8-5.0 HD3 LYS 64 - HA LYS 68 far 0 100 0 - 6.1-8.6 HG LEU 34 - HA LYS 68 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 4196 from cnoeabs.peaks (3.54, 1.52, 16.95 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 68 + QB ALA 71 OK 100 100 100 100 2.6-2.7 4195=100, 1065/850=51...(15) Violated in 0 structures by 0.00 A. Peak 4197 from cnoeabs.peaks (8.35, 3.54, 60.08 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 72 + HA LYS 68 OK 100 100 100 100 4.4-4.5 1071=97, 4063/4195=82...(7) H TYR 70 + HA LYS 68 OK 94 95 100 100 4.4-4.6 1058=88, 328/3.6=76...(7) Violated in 0 structures by 0.00 A. Peak 4198 from cnoeabs.peaks (8.13, 3.87, 55.25 ppm; 5.79 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 71 + HA ALA 69 OK 100 100 100 100 3.9-4.5 1063=100, 1002/3.6=98...(12) H MET 11 - HA ALA 69 far 7 68 10 - 5.9-11.8 Violated in 0 structures by 0.00 A. Peak 4199 from cnoeabs.peaks (8.35, 3.87, 55.25 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * H ALA 72 + HA ALA 69 OK 100 100 100 100 3.3-3.6 1070=100, 2.9/4201=75...(10) H TYR 70 + HA ALA 69 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4200 from cnoeabs.peaks (1.49, 3.87, 55.25 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 72 + HA ALA 69 OK 100 100 100 100 2.8-2.9 4201=100, 5674/4404=63...(13) QB ALA 71 - HA ALA 69 far 0 65 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 4201 from cnoeabs.peaks (3.87, 1.49, 17.66 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 69 + QB ALA 72 OK 100 100 100 100 2.8-2.9 4200=84, 4404/5674=56...(13) HA GLU 22 - QB ALA 72 far 0 81 0 - 6.6-6.8 HA GLU 77 - QB ALA 72 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 4202 from cnoeabs.peaks (8.57, 3.87, 55.25 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HA ALA 69 OK 100 100 100 100 3.7-4.4 1076=100, 342/4201=91...(8) Violated in 0 structures by 0.00 A. Peak 4203 from cnoeabs.peaks (8.35, 4.40, 61.49 ppm; 3.63 A): 2 out of 3 assignments used, quality = 0.99: H TYR 70 + HA TYR 70 OK 95 95 100 100 2.8-2.8 3.0=100 * H ALA 72 + HA TYR 70 OK 87 100 90 97 4.1-4.4 337/3.6=56, 1004/1075=52...(11) H ASN 90 - HA TYR 70 far 0 60 0 - 6.7-30.0 Violated in 0 structures by 0.00 A. Peak 4204 from cnoeabs.peaks (8.57, 4.40, 61.49 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HA TYR 70 OK 100 100 100 100 3.3-3.6 1075=100, 857/4207=68...(12) Violated in 0 structures by 0.00 A. Peak 4205 from cnoeabs.peaks (1.75, 4.40, 61.49 ppm; 4.25 A increased from 3.40 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 73 + HA TYR 70 OK 100 100 100 100 4.1-4.5 1.8/4207=93, 4206=89...(17) QE MET 11 + HA TYR 70 OK 84 92 100 92 2.7-4.8 4252/3.0=46...(7) QB ALA 74 - HA TYR 70 far 8 78 10 - 4.4-5.4 HB3 MET 48 - HA TYR 70 far 0 100 0 - 7.5-7.7 HB3 LYS 65 - HA TYR 70 far 0 87 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4206 from cnoeabs.peaks (4.40, 1.75, 42.30 ppm; 4.42 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB2 LEU 73 OK 100 100 100 100 4.1-4.5 4207/1.8=95, 5607/3.1=68...(17) HA PRO 81 - HB2 LEU 73 far 0 90 0 - 8.3-9.9 Violated in 2 structures by 0.01 A. Peak 4207 from cnoeabs.peaks (1.67, 4.40, 61.49 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 73 + HA TYR 70 OK 100 100 100 100 2.6-3.1 4208=80, 857/1075=48...(17) HB3 LYS 91 - HA TYR 70 far 0 90 0 - 8.2-35.9 Violated in 0 structures by 0.00 A. Peak 4208 from cnoeabs.peaks (4.40, 1.67, 42.30 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + HB3 LEU 73 OK 100 100 100 100 2.6-3.1 4207=100, 4206/1.8=57...(17) HA PRO 81 - HB3 LEU 73 far 0 90 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 4209 from cnoeabs.peaks (7.80, 4.40, 61.49 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HA TYR 70 OK 100 100 100 100 4.0-4.5 1081=100, 343/1075=78...(12) Violated in 0 structures by 0.00 A. Peak 4210 from cnoeabs.peaks (8.57, 3.97, 55.37 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + HA ALA 71 OK 100 100 100 100 4.4-4.5 1004/3.6=91, 1067/3.0=85...(8) Violated in 0 structures by 0.00 A. Peak 4211 from cnoeabs.peaks (7.80, 3.97, 55.37 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HA ALA 71 OK 100 100 100 100 3.8-4.0 863/4213=81, 1080=50...(9) Violated in 0 structures by 0.00 A. Peak 4212 from cnoeabs.peaks (1.77, 3.97, 55.37 ppm; 3.54 A increased from 3.33 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 74 + HA ALA 71 OK 100 100 100 100 3.0-3.4 4213=100, 5717/2.1=47...(15) HB3 MET 48 - HA ALA 71 far 0 73 0 - 5.2-5.5 QE MET 11 - HA ALA 71 far 0 99 0 - 6.4-8.5 HB2 MET 48 - HA ALA 71 far 0 87 0 - 6.5-6.8 HB2 LEU 73 - HA ALA 71 far 0 78 0 - 6.6-7.4 HB2 LYS 91 - HA ALA 71 far 0 89 0 - 7.2-36.5 HB3 GLN 55 - HA ALA 71 far 0 68 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4213 from cnoeabs.peaks (3.97, 1.77, 17.66 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.99: * HA ALA 71 + QB ALA 74 OK 99 100 100 99 3.0-3.4 4212=88, 4211/863=42...(15) HA ALA 72 - QB ALA 74 far 0 100 0 - 4.7-4.8 HA LEU 76 - QB ALA 74 far 0 68 0 - 6.6-6.7 HA PRO 19 - QB ALA 74 far 0 81 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 4214 from cnoeabs.peaks (7.36, 3.97, 55.37 ppm; 5.34 A increased from 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + HA ALA 71 OK 100 100 100 100 5.0-5.2 352/4213=97, 350/4211=87...(10) Violated in 0 structures by 0.00 A. Peak 4215 from cnoeabs.peaks (7.80, 3.96, 54.32 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HA ALA 72 OK 100 100 100 100 4.1-4.6 350/1086=94, 343/3.6=91...(12) Violated in 0 structures by 0.00 A. Peak 4216 from cnoeabs.peaks (7.36, 3.96, 54.32 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 75 + HA ALA 72 OK 100 100 100 100 3.4-3.5 1085=100, 866/4217=80...(15) H GLU 25 - HA ALA 72 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 4217 from cnoeabs.peaks (0.87, 3.96, 54.32 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.98: * QB ALA 75 + HA ALA 72 OK 98 100 100 98 2.8-3.1 866/1086=50, 4218=49...(14) QD1 LEU 76 - HA ALA 72 far 0 96 0 - 4.3-4.8 QD2 LEU 30 - HA ALA 72 far 0 100 0 - 5.1-6.6 QD2 LEU 73 - HA ALA 72 far 0 60 0 - 5.8-6.2 HB3 LEU 30 - HA ALA 72 far 0 60 0 - 5.9-7.3 QD1 LEU 85 - HA ALA 72 far 0 81 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 4218 from cnoeabs.peaks (3.96, 0.87, 19.18 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * HA ALA 72 + QB ALA 75 OK 100 100 100 100 2.8-3.1 4217=100, 1086/866=55...(14) HA LEU 76 + QB ALA 75 OK 77 81 100 95 3.8-3.8 3.0/4075=52, 5.0=31...(13) HA LEU 23 - QB ALA 75 far 0 57 0 - 5.1-5.5 HA ALA 71 - QB ALA 75 far 0 100 0 - 5.3-5.5 HA PRO 19 - QB ALA 75 far 0 68 0 - 7.0-7.3 HA GLU 25 - QB ALA 75 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4219 from cnoeabs.peaks (8.54, 3.96, 54.32 ppm; 4.64 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.99: * H LEU 76 + HA ALA 72 OK 99 100 100 99 4.5-4.7 1007/1086=83...(5) Violated in 2 structures by 0.01 A. Peak 4220 from cnoeabs.peaks (7.36, 3.91, 57.61 ppm; 4.77 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 75 + HA LEU 73 OK 100 100 100 100 4.0-4.1 1083=100, 350/3.6=85...(12) H GLU 25 + HA LEU 23 OK 79 79 100 100 3.7-3.9 1035=85, 962/3.6=82...(11) H ALA 75 - HA LEU 23 far 0 80 0 - 7.4-7.7 H GLU 25 - HA LEU 73 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4221 from cnoeabs.peaks (8.54, 3.91, 57.61 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.98: * H LEU 76 + HA LEU 73 OK 98 100 100 98 3.1-3.3 1090=61, 869/4222=55...(8) H LEU 76 - HA LEU 23 far 0 80 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 4222 from cnoeabs.peaks (1.95, 3.91, 57.61 ppm; 3.23 A): 1 out of 11 assignments used, quality = 0.92: * HB2 LEU 76 + HA LEU 73 OK 92 100 100 92 2.3-2.7 4223=45, 869/4221=41...(9) HG2 PRO 19 - HA LEU 73 far 0 93 0 - 4.1-5.2 HB3 GLU 22 - HA LEU 23 far 0 80 0 - 5.1-5.4 HB2 GLU 77 - HA LEU 73 far 0 95 0 - 5.2-7.2 HB2 LEU 76 - HA LEU 23 far 0 80 0 - 5.5-5.7 HB3 GLU 22 - HA LEU 73 far 0 100 0 - 7.4-8.5 HB VAL 20 - HA LEU 73 far 0 99 0 - 7.6-8.7 HG2 PRO 19 - HA LEU 23 far 0 70 0 - 7.9-8.2 HB VAL 20 - HA LEU 23 far 0 77 0 - 8.5-8.6 HD2 LYS 78 - HA LEU 73 far 0 71 0 - 9.8-10.9 HB3 PRO 81 - HA LEU 73 far 0 73 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 4223 from cnoeabs.peaks (3.91, 1.95, 41.92 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 76 OK 100 100 100 100 2.3-2.7 4222=100, 4224/1.8=52...(9) HA LEU 76 + HB2 LEU 76 OK 63 63 100 100 3.0-3.0 2.9=100 HA LEU 23 - HB2 LEU 76 far 0 85 0 - 5.5-5.7 HA GLU 22 - HB2 LEU 76 far 0 76 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 4224 from cnoeabs.peaks (1.46, 3.91, 57.61 ppm; 4.34 A increased from 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 76 + HA LEU 73 OK 100 100 100 100 3.9-4.3 1.8/4222=98, 870/4221=66...(9) HB3 LEU 76 - HA LEU 23 far 0 80 0 - 5.2-5.5 HG LEU 79 - HA LEU 23 far 0 71 0 - 7.9-8.3 HG LEU 79 - HA LEU 73 far 0 95 0 - 8.3-8.4 HG LEU 12 - HA LEU 73 far 0 100 0 - 9.6-12.1 HG3 LYS 78 - HA LEU 73 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 4225 from cnoeabs.peaks (3.91, 1.46, 41.92 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB3 LEU 76 OK 99 100 100 99 3.9-4.3 4222/1.8=86, 4224=63...(9) HA LEU 76 + HB3 LEU 76 OK 63 63 100 100 2.5-2.6 2.9=100 HA LEU 23 - HB3 LEU 76 far 0 85 0 - 5.2-5.5 HA GLU 22 - HB3 LEU 76 far 0 76 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 4226 from cnoeabs.peaks (8.26, 3.91, 57.61 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 77 + HA LEU 73 OK 100 100 100 100 3.4-4.3 356/4221=71...(8) H GLY 16 - HA LEU 73 far 0 65 0 - 7.5-13.9 H GLU 77 - HA LEU 23 far 0 80 0 - 7.6-7.9 H ALA 86 - HA LEU 73 far 0 95 0 - 7.7-20.4 H GLY 16 - HA LEU 23 far 0 45 0 - 9.6-14.4 H ALA 86 - HA LEU 23 far 0 71 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 4227 from cnoeabs.peaks (8.54, 4.15, 54.74 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 76 + HA ALA 74 OK 100 100 100 100 4.2-4.3 1088=89, 1007/3.6=88...(10) Violated in 0 structures by 0.00 A. Peak 4228 from cnoeabs.peaks (8.26, 4.15, 54.74 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + HA ALA 74 OK 100 100 100 100 3.6-3.9 1095=100, 5732/2.1=58...(11) H ALA 86 - HA ALA 74 far 0 95 0 - 7.9-19.1 H ASP 88 - HA ALA 74 far 0 95 0 - 9.5-23.8 Violated in 0 structures by 0.00 A. Peak 4229 from cnoeabs.peaks (1.96, 4.15, 54.74 ppm; 4.60 A increased from 3.87 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 77 + HA ALA 74 OK 100 100 100 100 3.2-4.7 4230=90, 3263/1095=66...(7) HB2 LEU 76 - HA ALA 74 far 9 95 10 - 5.1-5.6 HB2 PRO 19 - HA ALA 74 far 0 81 0 - 6.7-7.8 HB3 PRO 19 - HA ALA 74 far 0 71 0 - 6.7-8.1 HG2 PRO 19 - HA ALA 74 far 0 100 0 - 7.8-9.3 HB3 PRO 81 - HA ALA 74 far 0 97 0 - 8.3-10.3 HB2 GLN 58 - HA ALA 74 far 0 100 0 - 9.1-9.4 Violated in 2 structures by 0.01 A. Peak 4230 from cnoeabs.peaks (4.15, 1.96, 29.43 ppm; 4.76 A increased from 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 74 + HB2 GLU 77 OK 100 100 100 100 3.2-4.7 4229=100, 1095/3263=70...(7) HA MET 21 - HB3 GLU 22 far 0 84 0 - 5.6-6.5 HB THR 83 - HB2 GLU 77 far 0 71 0 - 6.2-12.2 HB THR 83 - HB3 GLU 22 far 0 54 0 - 7.9-17.9 Violated in 0 structures by 0.00 A. Peak 4231 from cnoeabs.peaks (2.07, 4.15, 54.74 ppm; 3.75 A): 0 out of 2 assignments used, quality = 0.00: ! HB3 GLU 77 - HA ALA 74 far 0 100 0 - 4.6-5.0 HA ALA 75 - HA ALA 74 far 0 92 0 - 4.7-4.7 Violated in 20 structures by 0.51 A. Peak 4232 from cnoeabs.peaks (4.15, 2.07, 29.43 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: ! HA ALA 74 - HB3 GLU 77 far 0 100 0 - 4.6-5.0 HB THR 83 - HB3 GLU 77 far 0 71 0 - 5.7-11.8 HA MET 21 - HB3 GLU 25 far 0 61 0 - 7.0-7.6 Violated in 20 structures by 0.77 A. Peak 4233 from cnoeabs.peaks (7.20, 4.15, 54.74 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 78 + HA ALA 74 OK 100 100 100 100 3.7-4.2 1100=98, 363/1095=67...(9) QE PHE 57 - HA ALA 74 far 0 95 0 - 5.2-5.7 QD PHE 80 - HA ALA 74 far 0 100 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 4234 from cnoeabs.peaks (8.26, 2.05, 53.88 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 77 + HA ALA 75 OK 100 100 100 100 4.4-4.9 356/3.6=93, 1087/2.9=88...(7) Violated in 0 structures by 0.00 A. Peak 4235 from cnoeabs.peaks (7.20, 2.05, 53.88 ppm; 3.42 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HA ALA 75 OK 98 100 100 98 3.4-3.8 882/4237=47, 883/4239=45...(12) QE PHE 57 + HA ALA 75 OK 94 95 100 100 2.9-3.1 4665/2.1=47, 2.2/5740=45...(17) QD PHE 80 - HA ALA 75 far 0 100 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.99, 2.05, 53.88 ppm; 2.75 A): 0 out of 7 assignments used, quality = 0.00: ! HB2 LYS 78 - HA ALA 75 far 10 100 10 - 3.2-3.5 HB2 LEU 23 - HA ALA 75 far 0 78 0 - 7.9-8.3 HB2 PRO 19 - HA ALA 75 far 0 93 0 - 8.1-8.5 HB3 PRO 81 - HA ALA 75 far 0 73 0 - 8.5-10.5 HB3 PRO 19 - HA ALA 75 far 0 97 0 - 8.7-9.2 HG2 GLU 49 - HA ALA 75 far 0 78 0 - 9.1-10.3 HB2 GLU 51 - HA ALA 75 far 0 68 0 - 9.4-9.9 Violated in 20 structures by 0.66 A. Peak 4237 from cnoeabs.peaks (2.05, 1.99, 33.27 ppm; 3.69 A increased from 3.47 A): 1 out of 4 assignments used, quality = 0.95: * HA ALA 75 + HB2 LYS 78 OK 95 100 100 95 3.2-3.5 4239/1.8=71, 5746/371=39...(7) HB3 GLU 77 - HB2 LYS 78 far 0 92 0 - 5.5-5.9 HB2 GLN 55 - HB2 LYS 78 far 0 92 0 - 6.5-6.9 HG3 GLN 55 - HB2 LYS 78 far 0 93 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 4238 from cnoeabs.peaks (1.87, 2.05, 53.88 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HA ALA 75 OK 100 100 100 100 2.9-3.1 4239=100, 1.8/4237=82...(7) HG3 PRO 19 - HA ALA 75 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 4239 from cnoeabs.peaks (2.05, 1.87, 33.27 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 75 + HB3 LYS 78 OK 100 100 100 100 2.9-3.1 4238=87, 4237/1.8=76...(7) HB2 GLN 55 - HB3 LYS 78 far 0 92 0 - 5.5-5.8 HG3 GLN 55 - HB3 LYS 78 far 0 93 0 - 6.1-7.0 HB3 GLU 77 - HB3 LYS 78 far 0 92 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 4240 from cnoeabs.peaks (7.20, 3.94, 58.16 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 80 + HA LEU 76 OK 100 100 100 100 2.0-2.5 4701=95, 4709/3221=48...(16) ! H LYS 78 - HA LEU 76 far 0 100 0 - 4.1-4.4 QE PHE 57 - HA LEU 76 far 0 95 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 4241 from cnoeabs.peaks (3.62, 1.77, 16.19 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA VAL 66 + QE MET 11 OK 87 98 100 88 2.1-4.2 3.2/4244=66...(3) Violated in 0 structures by 0.00 A. Peak 4243 from cnoeabs.peaks (0.77, 1.77, 16.19 ppm; 3.98 A increased from 3.74 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 73 + QE MET 11 OK 89 99 100 90 2.7-4.0 4690/4685=42...(10) QD1 LEU 12 - QE MET 11 lone 4 73 35 16 3.7-6.6 4265/1123=15 QG1 VAL 20 - QE MET 11 far 0 73 0 - 6.3-8.2 QD1 LEU 23 - QE MET 11 far 0 87 0 - 8.6-10.6 QD1 LEU 30 - QE MET 11 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4244 from cnoeabs.peaks (1.06, 1.77, 16.19 ppm; 4.16 A increased from 3.91 A): 1 out of 1 assignment used, quality = 0.59: QG2 VAL 66 + QE MET 11 OK 59 73 100 81 2.9-4.1 3.2/4241=53, 5464=30...(4) Violated in 0 structures by 0.00 A. Peak 4245 from cnoeabs.peaks (1.26, 1.77, 16.19 ppm; 4.27 A): 0 out of 5 assignments used, quality = 0.00: HB3 LYS 68 - QE MET 11 far 0 65 0 - 6.0-8.2 HG3 LYS 65 - QE MET 11 far 0 100 0 - 6.7-9.4 HB3 LEU 23 - QE MET 11 far 0 99 0 - 8.7-10.9 HG2 LYS 17 - QE MET 11 far 0 65 0 - 9.2-12.2 HG3 LYS 17 - QE MET 11 far 0 100 0 - 9.3-12.5 Violated in 20 structures by 2.20 A. Peak 4246 from cnoeabs.peaks (7.32, 1.77, 16.19 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 70 + QE MET 11 OK 99 99 100 100 2.7-4.0 2.2/4685=86...(11) QE PHE 46 - QE MET 11 far 0 85 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4247 from cnoeabs.peaks (6.79, 1.77, 16.19 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 70 + QE MET 11 OK 99 99 100 100 2.3-4.0 4685=98, 2.2/4246=65...(12) QD TYR 32 - QE MET 11 far 0 73 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 4249 from cnoeabs.peaks (6.79, 2.25, 31.62 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 70 + HG3 MET 11 OK 99 99 100 100 2.3-6.2 4685/3.4=94, 4250/1.8=80...(7) Violated in 0 structures by 0.00 A. Peak 4250 from cnoeabs.peaks (6.79, 2.31, 31.62 ppm; 6.15 A): 1 out of 3 assignments used, quality = 0.88: QE TYR 70 + HG2 MET 11 OK 88 89 100 100 2.3-6.1 4247/3.4=86, 4249/1.8=78...(6) HD22 ASN 63 - HG2 MET 11 far 12 83 15 - 4.8-11.3 HE21 GLN 55 - HB2 PRO 81 far 0 64 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 4252 from cnoeabs.peaks (8.33, 1.77, 16.19 ppm; 4.93 A): 1 out of 3 assignments used, quality = 1.00: H TYR 70 + QE MET 11 OK 100 100 100 100 2.2-4.4 5590=93, 847/4246=61...(9) H ALA 72 - QE MET 11 far 13 89 15 - 5.3-7.6 H ALA 60 - QE MET 11 far 0 81 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 4253 from cnoeabs.peaks (7.60, 0.66, 22.70 ppm; 5.52 A increased from 5.19 A): 2 out of 3 assignments used, quality = 0.99: H LYS 17 + QD2 LEU 12 OK 99 100 100 99 2.1-5.7 3.6/4272=73, 3.6/4312=69...(6) H VAL 20 + QD2 LEU 12 OK 29 100 30 97 4.5-7.0 58/4271=69, 57/4353=65...(7) HD21 ASN 63 - QD2 LEU 12 far 0 93 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 4256 from cnoeabs.peaks (7.01, 0.66, 22.70 ppm; 6.09 A): 1 out of 1 assignment used, quality = 0.58: HD2 HIS 10 + QD2 LEU 12 OK 58 99 100 58 2.1-6.1 4.0/4273=36, 4.0/4273=33 Violated in 1 structures by 0.00 A. Peak 4258 from cnoeabs.peaks (4.85, 0.66, 22.70 ppm; 3.99 A increased from 3.76 A): 1 out of 1 assignment used, quality = 0.89: HA ASN 18 + QD2 LEU 12 OK 89 100 100 89 1.9-4.1 4346/4271=42...(8) Violated in 2 structures by 0.00 A. Peak 4259 from cnoeabs.peaks (4.31, 1.60, 43.73 ppm; 5.76 A): 2 out of 2 assignments used, quality = 0.99: HA MET 11 + HB2 LEU 12 OK 94 100 95 99 4.4-6.4 7/523=97, 4265/3.1=50...(4) HA THR 13 + HB2 LEU 12 OK 81 81 100 100 4.3-5.7 ~16=72, 4283/1.8=68...(14) Violated in 0 structures by 0.00 A. Peak 4260 from cnoeabs.peaks (3.68, 1.60, 43.73 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.98: HA2 GLY 16 + HB2 LEU 12 OK 98 98 100 100 1.9-4.4 4303=98, 4304/1.8=92...(13) Violated in 0 structures by 0.00 A. Peak 4261 from cnoeabs.peaks (4.32, 1.38, 43.73 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: HA MET 11 + HB3 LEU 12 OK 100 100 100 100 4.3-6.0 7/524=98, 4265/3.1=52...(4) HA THR 13 + HB3 LEU 12 OK 92 92 100 100 4.3-5.7 3.0/16=97, 4283=87...(13) Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (3.97, 1.38, 43.73 ppm; 5.62 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 16 + HB3 LEU 12 OK 100 100 100 100 2.4-4.9 4309=99, 1.8/4304=97...(13) HA PRO 19 - HB3 LEU 12 poor 19 87 30 72 5.2-8.8 4364/4275=29...(6) Violated in 0 structures by 0.00 A. Peak 4263 from cnoeabs.peaks (3.67, 1.38, 43.73 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 16 + HB3 LEU 12 OK 100 100 100 100 2.0-4.6 4304=99, 4303/1.8=87...(12) HD3 PRO 84 - HB3 LEU 12 far 0 99 0 - 9.5-21.2 Violated in 0 structures by 0.00 A. Peak 4264 from cnoeabs.peaks (4.32, 1.46, 26.47 ppm; 6.20 A increased from 6.11 A): 2 out of 3 assignments used, quality = 0.94: HA MET 11 + HG LEU 12 OK 84 100 85 99 3.1-7.3 7/525=96, 4265/2.1=55...(4) HA THR 13 + HG LEU 12 OK 60 92 65 100 6.2-7.3 4283/3.0=75, ~3802=73...(12) HA ALA 86 - HG LEU 79 far 0 36 0 - 9.1-20.7 Violated in 1 structures by 0.00 A. Peak 4265 from cnoeabs.peaks (4.31, 0.74, 24.91 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.59: HA MET 11 + QD1 LEU 12 OK 40 100 50 80 3.4-6.4 7/526=60, 4259/3.1=22...(5) HA THR 13 + QD1 LEU 12 OK 32 81 40 98 4.0-6.6 3.0/3801=43, ~3802=39...(13) Violated in 16 structures by 0.17 A. Peak 4266 from cnoeabs.peaks (3.96, 0.74, 24.91 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.98: HA3 GLY 16 + QD1 LEU 12 OK 98 98 100 100 1.9-4.1 4311=97, 1.8/4305=78...(13) HA PRO 19 - QD1 LEU 12 far 0 73 0 - 5.0-7.7 HA ALA 72 - QD1 LEU 12 far 0 100 0 - 9.6-12.1 Violated in 2 structures by 0.01 A. Peak 4267 from cnoeabs.peaks (3.77, 0.74, 24.91 ppm; 4.78 A increased from 4.49 A): 1 out of 1 assignment used, quality = 0.78: HD3 PRO 19 + QD1 LEU 12 OK 78 78 100 99 2.7-5.2 4362/2.1=57, ~4353=55...(14) Violated in 3 structures by 0.04 A. Peak 4268 from cnoeabs.peaks (3.66, 0.74, 24.91 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.94: HA2 GLY 16 + QD1 LEU 12 OK 94 95 100 100 1.9-3.8 4305=93, 1.8/4266=72...(12) HD3 PRO 84 - QD1 LEU 12 far 0 89 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 4269 from cnoeabs.peaks (3.06, 0.74, 24.91 ppm; 5.78 A increased from 4.87 A): 2 out of 2 assignments used, quality = 0.86: HB3 HIS 10 + QD1 LEU 12 OK 62 99 100 63 2.1-6.4 4273/2.1=42, ~4273=30, ~1181=5 HB2 HIS 10 + QD1 LEU 12 OK 62 99 100 62 2.0-6.3 4273/2.1=38, ~4273=34, ~1181=5 Violated in 0 structures by 0.00 A. Peak 4270 from cnoeabs.peaks (4.00, 0.66, 22.70 ppm; 4.98 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.91: HD2 PRO 19 + QD2 LEU 12 OK 78 78 100 100 2.4-4.9 1.8/4271=83, 4353=76...(16) HA3 GLY 16 + QD2 LEU 12 OK 60 60 100 100 2.9-5.1 1.8/4272=81, ~4305=74...(14) HA PRO 19 - QD2 LEU 12 far 14 93 15 - 5.2-7.7 HB3 SER 62 - QD2 LEU 12 far 0 96 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 4271 from cnoeabs.peaks (3.80, 0.66, 22.70 ppm; 4.85 A increased from 4.57 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 19 + QD2 LEU 12 OK 100 100 100 100 2.3-5.2 4362=96, 1.8/4353=77...(14) HA ALA 67 - QD2 LEU 12 far 0 100 0 - 8.3-11.9 Violated in 1 structures by 0.02 A. Peak 4272 from cnoeabs.peaks (3.66, 0.66, 22.70 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.95: HA2 GLY 16 + QD2 LEU 12 OK 95 95 100 100 1.8-5.2 4268/2.1=95, 4306=81...(13) HD3 PRO 84 - QD2 LEU 12 far 0 89 0 - 9.9-20.6 Violated in 4 structures by 0.03 A. Peak 4273 from cnoeabs.peaks (3.06, 0.66, 22.70 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.96: HB3 HIS 10 + QD2 LEU 12 OK 83 99 100 84 2.0-6.2 4.0/4256=57, 4269/2.1=40...(4) HB2 HIS 10 + QD2 LEU 12 OK 75 99 90 84 2.7-6.9 4.0/4256=57, 4269/2.1=39...(4) Violated in 1 structures by 0.00 A. Peak 4274 from cnoeabs.peaks (2.85, 0.66, 22.70 ppm; 5.01 A increased from 4.45 A): 2 out of 8 assignments used, quality = 1.00: HB2 ASN 18 + QD2 LEU 12 OK 99 100 100 99 2.0-4.8 3.0/4258=84, 3.9/6149=56...(11) HB3 ASN 18 + QD2 LEU 12 OK 64 99 65 99 3.3-6.0 3.0/4258=84, 3.9/6149=56...(11) HE3 LYS 17 - QD2 LEU 12 far 0 100 0 - 6.3-10.1 HE2 LYS 17 - QD2 LEU 12 far 0 99 0 - 7.2-10.1 HE2 LYS 65 - QD2 LEU 12 far 0 65 0 - 7.6-11.0 HB3 ASN 63 - QD2 LEU 12 far 0 99 0 - 9.2-12.7 HB3 ASN 24 - QD2 LEU 12 far 0 100 0 - 9.3-12.1 HB2 ASN 90 - QD2 LEU 12 far 0 78 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 4275 from cnoeabs.peaks (1.11, 1.38, 43.73 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 13 + HB3 LEU 12 OK 99 99 100 100 3.0-5.0 1209/16=91, 3.2/4283=75...(14) HG3 LYS 14 - HB3 LEU 12 far 10 97 10 - 5.8-9.8 QG1 VAL 66 - HB3 LEU 12 far 0 99 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 4276 from cnoeabs.peaks (1.09, 1.60, 43.73 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.92: QG2 THR 13 + HB2 LEU 12 OK 92 92 100 100 2.7-5.5 1209/4.6=81, ~4283=62...(12) HG3 LYS 14 - HB2 LEU 12 poor 19 97 20 - 6.3-11.1 QG1 VAL 66 - HB2 LEU 12 far 3 60 5 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 4277 from cnoeabs.peaks (4.00, 1.10, 21.44 ppm; 3.19 A): 2 out of 12 assignments used, quality = 0.98: HA PRO 19 + QG2 THR 13 OK 96 98 100 98 2.1-3.1 4364=60, 6048/6206=37...(14) HD2 PRO 19 + QG2 THR 13 OK 39 65 65 91 1.9-4.8 2.3/4374=38, 1.8/4278=33...(12) HB3 SER 62 - QG1 VAL 66 far 4 78 5 - 3.8-5.2 HA3 GLY 16 - QG2 THR 13 far 4 73 5 - 2.6-8.5 HD2 PRO 19 - QG1 VAL 66 far 0 46 0 - 6.4-7.4 HA ALA 71 - QG1 VAL 66 far 0 39 0 - 7.6-7.8 HB3 SER 62 - QG2 THR 38 far 0 62 0 - 7.7-11.5 HA ALA 71 - QG2 THR 13 far 0 57 0 - 8.6-10.2 HA3 GLY 16 - QG1 VAL 66 far 0 52 0 - 9.4-12.8 HA PRO 19 - QG1 VAL 66 far 0 76 0 - 9.5-9.9 HA GLU 25 - QG2 THR 13 far 0 73 0 - 9.6-10.6 HA LEU 79 - QG2 THR 13 far 0 97 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4278 from cnoeabs.peaks (3.78, 1.10, 21.44 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.98: HD3 PRO 19 + QG2 THR 13 OK 95 97 100 98 1.9-3.5 2.3/4374=54, 3.6/4364=46...(13) HA ALA 67 + QG1 VAL 66 OK 60 60 100 100 3.3-3.6 5511=51, 2.9/314=51...(21) HA2 GLY 40 - QG2 THR 38 far 3 55 5 - 3.3-7.9 HB2 SER 36 - QG2 THR 38 far 0 35 0 - 5.0-6.4 HD3 PRO 19 - QG1 VAL 66 far 0 74 0 - 6.5-7.6 HA ALA 67 - QG2 THR 38 far 0 46 0 - 9.2-11.4 HB2 SER 36 - QG1 VAL 66 far 0 46 0 - 9.6-10.6 HA ALA 67 - QG2 THR 13 far 0 83 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 4279 from cnoeabs.peaks (0.85, 4.48, 70.50 ppm; 4.64 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 73 + HB THR 13 OK 87 90 100 96 1.9-3.8 5714/3.0=71, ~4284=42...(5) QD1 LEU 76 + HB THR 13 OK 59 71 100 84 2.9-4.8 6206/2.1=69, ~6207=48 QD2 LEU 85 - HB THR 13 far 8 85 10 - 2.8-18.8 QD2 LEU 87 - HB THR 13 far 0 96 0 - 6.2-19.8 QB ALA 75 - HB THR 13 far 0 95 0 - 7.5-9.8 HD2 LYS 26 - HB THR 13 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 4280 from cnoeabs.peaks (0.86, 1.10, 21.44 ppm; 3.18 A): 2 out of 14 assignments used, quality = 0.91: QD1 LEU 76 + QG2 THR 13 OK 80 85 100 94 1.8-3.4 6206=69, 4365/4364=31...(12) QD2 LEU 73 + QG2 THR 13 OK 56 78 90 80 1.8-4.9 2.1/6100=31, 5714/3.2=30...(10) QD1 LEU 85 - QG2 THR 13 far 3 63 5 - 3.4-14.1 QD2 LEU 85 - QG2 THR 13 far 0 71 0 - 3.9-15.8 QG2 VAL 47 - QG2 THR 38 far 0 45 0 - 4.4-5.9 QD2 LEU 87 - QG2 THR 13 far 0 87 0 - 5.1-16.6 QB ALA 75 - QG2 THR 13 far 0 99 0 - 6.0-7.9 QG2 VAL 47 - QG1 VAL 66 far 0 58 0 - 6.6-7.3 QD2 LEU 73 - QG1 VAL 66 far 0 56 0 - 6.7-7.3 QD2 LEU 87 - QG1 VAL 66 far 0 64 0 - 6.8-23.4 HD2 LYS 26 - QG2 THR 13 far 0 96 0 - 7.4-8.6 QD2 LEU 85 - QG1 VAL 66 far 0 50 0 - 8.6-21.7 QD1 LEU 76 - QG1 VAL 66 far 0 62 0 - 8.8-9.1 QD2 LEU 30 - QG2 THR 13 far 0 99 0 - 8.9-10.2 Violated in 1 structures by 0.00 A. Peak 4283 from cnoeabs.peaks (1.36, 4.33, 60.93 ppm; 5.66 A): 1 out of 4 assignments used, quality = 0.94: HB3 LEU 12 + HA THR 13 OK 94 95 100 100 4.3-5.7 16/3.0=86, 4275/3.2=57...(13) QB ALA 69 - HA THR 13 poor 20 78 25 - 5.7-7.2 QB ALA 86 - HA THR 13 far 8 78 10 - 3.8-17.9 QB ALA 89 - HA THR 13 far 0 99 0 - 6.6-23.4 Violated in 1 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.64, 4.33, 60.93 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.21: HG LEU 73 + HA THR 13 OK 21 87 25 98 2.9-6.1 2.1/6151=91, 2.1/6152=56...(5) HG LEU 87 - HA THR 13 far 3 65 5 - 4.5-23.1 HB2 LYS 14 - HA THR 13 lone 1 97 50 2 4.6-6.0 HB3 LYS 14 - HA THR 13 far 0 97 0 - 5.1-6.6 Violated in 18 structures by 0.94 A. Peak 4286 from cnoeabs.peaks (8.30, 4.33, 60.93 ppm; 5.49 A): 0 out of 2 assignments used, quality = 0.00: H GLY 16 - HA THR 13 poor 13 93 45 30 4.5-9.2 4302/4265=17, 4301/4259=14 H LEU 85 - HA THR 13 far 0 100 0 - 7.3-20.3 Violated in 13 structures by 1.16 A. Peak 4287 from cnoeabs.peaks (7.86, 1.10, 21.44 ppm; 5.60 A increased from 4.98 A): 2 out of 6 assignments used, quality = 0.99: H LEU 12 + QG2 THR 13 OK 97 100 100 97 5.1-5.6 4.6/1209=78, 524/4275=53...(5) H LYS 65 + QG1 VAL 66 OK 75 75 100 100 6.0-6.1 5453/2.1=94, 300/4.0=89...(6) H LEU 12 - QG1 VAL 66 far 8 80 10 - 6.1-8.2 H PHE 80 - QG2 THR 13 far 0 99 0 - 6.7-9.5 HD21 ASN 24 - QG2 THR 13 far 0 92 0 - 8.9-10.3 H LYS 65 - QG2 THR 38 far 0 59 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4289 from cnoeabs.peaks (7.16, 1.65, 31.92 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.99: HD2 HIS 15 + HB3 LYS 14 OK 96 99 100 97 2.0-5.2 4627/3.0=79, 4298/3.0=58...(4) HD2 HIS 15 + HB2 LYS 14 OK 87 99 90 97 2.3-6.5 4627/3.0=79, 4298/3.0=58...(4) Violated in 0 structures by 0.00 A. Peak 4290 from cnoeabs.peaks (7.61, 3.33, 29.33 ppm; 6.11 A): 1 out of 3 assignments used, quality = 0.94: H LYS 17 + HB2 HIS 15 OK 94 97 100 97 2.6-6.2 956/4.5=79, 554/4293=69...(4) HD21 ASN 90 - HB2 HIS 15 far 4 76 5 - 5.8-31.2 H VAL 20 - HB2 HIS 15 far 0 92 0 - 10.0-14.3 Violated in 2 structures by 0.01 A. Peak 4291 from cnoeabs.peaks (7.58, 2.96, 29.33 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.71: H LYS 17 + HB3 HIS 15 OK 71 78 100 91 3.3-6.3 956/4.5=65, 4.8/4295=38...(5) H VAL 20 - HB3 HIS 15 far 0 87 0 - 9.6-14.2 Violated in 3 structures by 0.01 A. Peak 4292 from cnoeabs.peaks (1.51, 3.33, 29.33 ppm; 5.42 A): 1 out of 5 assignments used, quality = 0.22: HD2 LYS 17 + HB2 HIS 15 OK 22 100 25 88 5.2-8.6 3.0/4293=72, 6.1/4290=36 HD3 LYS 17 - HB2 HIS 15 far 10 100 10 - 5.4-9.5 HB2 LEU 85 - HB2 HIS 15 far 0 100 0 - 8.3-21.8 HB3 LEU 87 - HB2 HIS 15 far 0 85 0 - 8.4-22.9 QB ALA 72 - HB2 HIS 15 far 0 83 0 - 9.9-14.2 Violated in 18 structures by 1.26 A. Peak 4293 from cnoeabs.peaks (1.23, 3.33, 29.33 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.51: HG2 LYS 17 + HB2 HIS 15 OK 51 99 55 94 4.2-7.9 3.0/4292=67, 554/4290=45...(6) QG2 THR 83 - HB2 HIS 15 far 4 83 5 - 5.8-17.8 HG3 LYS 26 - HB2 HIS 15 far 0 65 0 - 9.0-15.2 Violated in 14 structures by 0.74 A. Peak 4295 from cnoeabs.peaks (1.25, 2.96, 29.33 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.63: HG3 LYS 17 + HB3 HIS 15 OK 42 81 60 86 3.8-7.4 ~4293=55, ~4292=44...(4) HG2 LYS 17 + HB3 HIS 15 OK 37 97 45 86 4.5-8.2 4293/1.8=54, ~4292=44...(4) HB3 LEU 23 - HB3 HIS 15 far 0 97 0 - 9.3-15.8 Violated in 9 structures by 0.41 A. Peak 4297 from cnoeabs.peaks (1.61, 7.16, 119.63 ppm; 5.34 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 87 - HD2 HIS 15 far 10 99 10 - 4.4-21.9 HG LEU 85 - HD2 HIS 15 far 5 97 5 - 5.7-20.5 HB2 LEU 87 - HD2 HIS 15 far 4 89 5 - 5.4-23.4 HB2 LEU 12 - HD2 HIS 15 far 4 89 5 - 5.9-10.4 HD2 LYS 91 - HD2 HIS 15 far 4 78 5 - 4.8-33.7 HD3 LYS 91 - HD2 HIS 15 far 0 81 0 - 6.3-34.9 HB3 LEU 85 - HD2 HIS 15 far 0 71 0 - 7.1-19.8 HG LEU 73 - HD2 HIS 15 far 0 100 0 - 8.7-14.1 Violated in 17 structures by 1.74 A. Peak 4298 from cnoeabs.peaks (1.21, 7.16, 119.63 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 14 + HD2 HIS 15 OK 100 100 100 100 2.4-5.8 1.8/4627=99, 3.0/4626=55 QG2 THR 83 - HD2 HIS 15 far 5 99 5 - 6.5-15.5 Violated in 0 structures by 0.00 A. Peak 4299 from cnoeabs.peaks (1.09, 7.16, 119.63 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.92: HG3 LYS 14 + HD2 HIS 15 OK 92 97 100 96 2.1-4.7 1.8/4298=84, 3.0/4626=55 QG2 THR 13 - HD2 HIS 15 lone 1 92 30 3 4.0-8.6 Violated in 0 structures by 0.00 A. Peak 4303 from cnoeabs.peaks (1.60, 3.67, 45.70 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 12 + HA2 GLY 16 OK 100 100 100 100 1.9-4.4 1.8/4304=86, 3.1/4305=79...(13) HD3 LYS 14 - HA2 GLY 16 far 0 89 0 - 7.1-10.9 HD2 LYS 14 - HA2 GLY 16 far 0 90 0 - 7.4-11.0 HG LEU 73 - HA2 GLY 16 far 0 85 0 - 8.4-12.1 HG LEU 87 - HA2 GLY 16 far 0 97 0 - 9.2-26.5 HB2 LEU 87 - HA2 GLY 16 far 0 100 0 - 9.7-28.2 Violated in 0 structures by 0.00 A. Peak 4304 from cnoeabs.peaks (1.37, 3.67, 45.70 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 12 + HA2 GLY 16 OK 99 99 100 100 2.0-4.6 3.1/4305=72, 4309/1.8=71...(12) QB ALA 69 - HA2 GLY 16 far 0 89 0 - 6.8-9.5 HG3 LYS 91 - HA2 GLY 16 far 0 89 0 - 7.7-38.1 QB ALA 86 - HA2 GLY 16 far 0 65 0 - 8.0-20.3 QB ALA 89 - HA2 GLY 16 far 0 96 0 - 8.8-26.0 HG2 LYS 91 - HA2 GLY 16 far 0 89 0 - 9.4-39.0 Violated in 3 structures by 0.02 A. Peak 4305 from cnoeabs.peaks (0.74, 3.67, 45.70 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 12 + HA2 GLY 16 OK 99 99 100 100 1.9-3.8 4268=89, 4311/1.8=71...(12) QG2 VAL 20 - HA2 GLY 16 far 0 99 0 - 9.3-11.4 QD2 LEU 76 - HA2 GLY 16 far 0 78 0 - 9.3-11.8 QG1 VAL 20 - HA2 GLY 16 far 0 99 0 - 9.6-11.4 Violated in 1 structures by 0.00 A. Peak 4306 from cnoeabs.peaks (0.66, 3.67, 45.70 ppm; 5.20 A increased from 4.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 12 + HA2 GLY 16 OK 100 100 100 100 1.8-5.2 2.1/4305=98, 4272=95...(13) Violated in 0 structures by 0.00 A. Peak 4307 from cnoeabs.peaks (1.72, 3.97, 45.70 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.99: HB3 LYS 17 + HA3 GLY 16 OK 91 100 100 91 5.3-6.5 553/3.6=48, 2.9/4310=46...(5) HB2 LYS 17 + HA3 GLY 16 OK 91 100 100 91 4.1-5.6 553/3.6=48, 2.9/4310=46...(5) Violated in 0 structures by 0.00 A. Peak 4308 from cnoeabs.peaks (1.58, 3.97, 45.70 ppm; 5.29 A increased from 4.98 A): 1 out of 3 assignments used, quality = 0.92: HB2 LEU 12 + HA3 GLY 16 OK 92 92 100 100 1.9-5.4 1.8/4309=92, 3.1/4311=88...(12) HD2 LYS 14 - HA3 GLY 16 far 0 100 0 - 7.6-11.8 HD3 LYS 14 - HA3 GLY 16 far 0 100 0 - 7.6-11.8 Violated in 1 structures by 0.00 A. Peak 4309 from cnoeabs.peaks (1.37, 3.97, 45.70 ppm; 4.71 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 12 + HA3 GLY 16 OK 99 99 100 100 2.4-4.9 4304/1.8=85, 3.1/4311=76...(13) HG3 LYS 91 - HA3 GLY 16 far 0 89 0 - 6.2-38.5 QB ALA 69 - HA3 GLY 16 far 0 89 0 - 6.9-10.1 QB ALA 86 - HA3 GLY 16 far 0 65 0 - 7.1-20.2 HG2 LYS 91 - HA3 GLY 16 far 0 89 0 - 7.9-39.4 QB ALA 89 - HA3 GLY 16 far 0 96 0 - 8.1-26.1 Violated in 2 structures by 0.02 A. Peak 4310 from cnoeabs.peaks (1.24, 3.97, 45.70 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.97: HG2 LYS 17 + HA3 GLY 16 OK 93 100 95 98 4.6-7.0 1359/3.6=92, 2.9/4307=37...(4) HG3 LYS 17 + HA3 GLY 16 OK 55 65 95 89 4.6-6.8 555/3.6=60, 2.9/4307=37...(4) Violated in 0 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (0.74, 3.97, 45.70 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 12 + HA3 GLY 16 OK 99 99 100 100 1.9-4.1 4266=95, 4305/1.8=79...(13) QD2 LEU 76 - HA3 GLY 16 far 0 78 0 - 8.7-12.1 QG2 VAL 20 - HA3 GLY 16 far 0 99 0 - 9.1-12.0 QG1 VAL 20 - HA3 GLY 16 far 0 99 0 - 9.7-12.0 Violated in 2 structures by 0.02 A. Peak 4312 from cnoeabs.peaks (0.66, 3.97, 45.70 ppm; 5.18 A increased from 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 12 + HA3 GLY 16 OK 99 99 100 100 2.9-5.1 2.1/4311=97, 4272/1.8=85...(14) Violated in 0 structures by 0.00 A. Peak 4314 from cnoeabs.peaks (8.23, 1.72, 34.03 ppm; 5.16 A): 2 out of 4 assignments used, quality = 0.86: H GLU 22 + HB3 LYS 17 OK 83 100 100 83 4.1-5.3 581/6124=49, 3.0/6202=46...(5) H GLU 22 + HB2 LYS 17 OK 20 100 30 67 4.8-6.4 ~6202=35, 581/6124=29...(5) H ASP 88 - HB2 LYS 17 far 0 90 0 - 8.5-30.3 H ASP 88 - HB3 LYS 17 far 0 90 0 - 8.8-30.8 Violated in 0 structures by 0.00 A. Peak 4317 from cnoeabs.peaks (1.10, 1.72, 34.03 ppm; 5.07 A increased from 4.51 A): 2 out of 4 assignments used, quality = 0.99: QG2 THR 13 + HB3 LYS 17 OK 92 100 100 92 3.7-5.5 6028=52, 4316/4.0=50...(6) QG2 THR 13 + HB2 LYS 17 OK 90 100 100 90 3.4-5.4 6028/1.8=52, 4316/4.0=50...(5) HG3 LYS 14 - HB2 LYS 17 far 5 100 5 - 2.5-12.0 HG3 LYS 14 - HB3 LYS 17 far 5 100 5 - 3.4-12.6 Violated in 0 structures by 0.00 A. Peak 4333 from cnoeabs.peaks (2.06, 2.86, 38.54 ppm; 3.80 A): 2 out of 14 assignments used, quality = 1.00: QE MET 21 + HB3 ASN 18 OK 99 100 100 99 1.9-2.9 3.4/4436=44...(18) QE MET 21 + HB2 ASN 18 OK 98 100 100 98 2.0-3.8 4440=37, 4326/3.5=35...(16) HB2 MET 21 - HB3 ASN 24 far 0 90 0 - 4.4-4.7 HB2 MET 21 - HB3 ASN 18 far 0 100 0 - 4.4-5.4 HB2 MET 21 - HB2 ASN 18 far 0 100 0 - 5.6-6.7 QE MET 21 - HB3 ASN 24 far 0 90 0 - 6.4-6.9 HG2 GLU 22 - HB3 ASN 24 far 0 85 0 - 6.7-7.0 HG2 GLU 22 - HB3 ASN 18 far 0 97 0 - 7.3-8.4 HG2 GLU 22 - HB2 ASN 18 far 0 97 0 - 8.5-9.2 HB2 MET 21 - HB2 ASN 90 far 0 62 0 - 8.8-30.0 HG3 GLN 55 - HB2 ASN 90 far 0 46 0 - 8.8-34.7 HB2 GLN 55 - HB2 ASN 90 far 0 45 0 - 8.9-32.5 QE MET 21 - HB2 ASN 90 far 0 62 0 - 9.1-26.0 HA ALA 75 - HB2 ASN 90 far 0 61 0 - 9.6-29.0 Violated in 0 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (2.15, 2.86, 38.54 ppm; 4.18 A): 2 out of 6 assignments used, quality = 1.00: HB3 MET 21 + HB3 ASN 18 OK 100 100 100 100 2.8-4.1 4434=71, 2.9/4436=58...(15) HB3 MET 21 + HB2 ASN 18 OK 59 100 60 99 4.1-5.5 4434/1.8=58, ~4436=39...(15) HB3 MET 21 - HB3 ASN 24 far 0 90 0 - 5.1-5.4 HG2 GLN 55 - HB2 ASN 90 far 0 49 0 - 8.4-34.4 HB3 MET 21 - HB2 ASN 90 far 0 62 0 - 9.5-29.1 HB VAL 52 - HB2 ASN 90 far 0 54 0 - 9.7-29.6 Violated in 0 structures by 0.00 A. Peak 4336 from cnoeabs.peaks (0.73, 2.86, 38.54 ppm; 4.25 A): 5 out of 16 assignments used, quality = 1.00: QG1 VAL 20 + HB3 ASN 18 OK 88 93 100 95 4.0-4.5 63/4429=31, 4394=29...(16) QG1 VAL 20 + HB3 ASN 24 OK 77 80 100 97 4.0-4.2 4432/4159=59...(8) QD1 LEU 12 + HB2 ASN 18 OK 71 93 90 84 2.6-5.8 ~4258=40, 4267/4.8=34...(9) QD1 LEU 12 + HB3 ASN 18 OK 58 93 75 84 3.6-6.9 ~4258=40, 4267/4.8=34...(9) QG2 VAL 20 + HB3 ASN 18 OK 23 100 25 91 4.3-5.5 4.3/4429=26, 2.1/4394=25...(15) QG2 VAL 20 - HB2 ASN 18 poor 20 100 20 - 4.1-6.2 QG1 VAL 20 - HB2 ASN 18 poor 19 93 20 - 4.3-5.6 QD1 LEU 79 - HB2 ASN 90 far 3 61 5 - 4.8-23.9 QG2 VAL 20 - HB3 ASN 24 far 0 90 0 - 5.8-6.1 HG2 LYS 26 - HB3 ASN 24 far 0 76 0 - 6.4-8.0 QD2 LEU 76 - HB3 ASN 24 far 0 76 0 - 6.6-7.0 QD2 LEU 76 - HB3 ASN 18 far 0 90 0 - 8.1-8.7 QD2 LEU 76 - HB2 ASN 18 far 0 90 0 - 8.5-9.5 HG2 LYS 26 - HB3 ASN 18 far 0 90 0 - 9.5-10.9 QD1 LEU 12 - HB3 ASN 24 far 0 80 0 - 9.7-12.7 QD2 LEU 76 - HB2 ASN 90 far 0 50 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 4337 from cnoeabs.peaks (3.79, 2.86, 38.54 ppm; 5.10 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 19 + HB2 ASN 18 OK 100 100 100 100 2.1-5.0 4.8=100 HD3 PRO 19 + HB3 ASN 18 OK 100 100 100 100 3.2-4.9 4.8=100 HA ALA 67 - HB2 ASN 90 far 0 58 0 - 9.0-33.9 HD3 PRO 19 - HB3 ASN 24 far 0 90 0 - 9.1-10.1 HA ALA 67 - HB2 ASN 18 far 0 98 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 4338 from cnoeabs.peaks (4.01, 2.86, 38.54 ppm; 4.70 A): 3 out of 7 assignments used, quality = 1.00: HD2 PRO 19 + HB3 ASN 18 OK 96 97 100 100 3.2-4.9 4.8=91, 4344/3.0=81...(13) HD2 PRO 19 + HB2 ASN 18 OK 96 97 100 100 2.6-4.9 4.8=91, 4344/3.0=81...(12) HA PRO 19 + HB3 ASN 18 OK 29 71 95 44 4.9-5.3 3.5/4385=24...(4) HA PRO 19 - HB2 ASN 18 poor 14 71 20 - 5.0-6.2 HA LEU 79 - HB2 ASN 90 far 3 60 5 - 4.2-28.3 HA PRO 19 - HB3 ASN 24 far 0 58 0 - 7.2-7.3 HD2 PRO 19 - HB3 ASN 24 far 0 84 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4339 from cnoeabs.peaks (4.44, 2.86, 38.54 ppm; 5.57 A): 2 out of 5 assignments used, quality = 1.00: HA LYS 17 + HB2 ASN 18 OK 93 98 100 95 3.9-5.8 43/3.9=87, 1338/1.8=23...(10) HA LYS 17 + HB3 ASN 18 OK 93 98 100 95 4.4-5.2 43/3.9=87, 1338=25...(10) HA3 GLY 59 - HB2 ASN 90 far 3 61 5 - 5.5-34.2 HA LYS 17 - HB2 ASN 90 far 0 58 0 - 9.4-30.3 HA LYS 17 - HB3 ASN 24 far 0 86 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 4340 from cnoeabs.peaks (7.91, 4.02, 50.75 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.90: HD21 ASN 18 + HD2 PRO 19 OK 90 90 100 100 2.6-6.2 4.6/4344=89, 6066/1.8=76...(11) H HIS 15 - HD2 PRO 19 far 0 63 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 4341 from cnoeabs.peaks (7.13, 3.79, 50.75 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: H MET 21 + HD3 PRO 19 OK 97 98 100 99 4.7-6.0 59/58=90, 1020/3.6=66...(7) HD22 ASN 18 + HD3 PRO 19 OK 93 99 95 100 3.4-6.3 4.6/4346=81, 6065/58=56...(12) Violated in 0 structures by 0.00 A. Peak 4342 from cnoeabs.peaks (8.36, 1.98, 32.46 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: H ALA 72 + HB2 PRO 19 OK 97 97 100 100 4.1-4.4 2.9/5679=73, ~4380=52...(17) H LEU 23 + HB2 PRO 19 OK 62 68 100 90 4.3-4.5 1029/2.3=66, 4486/3.5=39...(4) H LEU 23 + HB3 PRO 19 OK 61 67 100 90 4.9-5.0 1029/2.3=66, 4486/3.5=39...(4) H ALA 72 + HB3 PRO 19 OK 43 97 45 100 5.6-6.0 ~5679=53, ~4380=52...(13) H TYR 70 - HB2 PRO 19 far 0 76 0 - 5.8-6.4 H TYR 70 - HB3 PRO 19 far 0 75 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 4343 from cnoeabs.peaks (8.57, 1.98, 32.46 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: H LEU 73 + HB2 PRO 19 OK 99 100 100 99 2.5-3.1 3.6/5679=47, 342/6030=39...(16) H LEU 73 + HB3 PRO 19 OK 95 100 100 96 3.7-4.2 342/6030=35, 6142/1.8=33...(12) Violated in 0 structures by 0.00 A. Peak 4344 from cnoeabs.peaks (4.86, 4.02, 50.75 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.98: HA ASN 18 + HD2 PRO 19 OK 98 99 100 99 2.0-2.3 3.8=89, 4346/1.8=78...(7) Violated in 0 structures by 0.00 A. Peak 4345 from cnoeabs.peaks (4.62, 4.02, 50.75 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.96: HA LEU 12 + HD2 PRO 19 OK 96 97 100 98 2.1-4.6 4347/1.8=84...(9) Violated in 3 structures by 0.01 A. Peak 4346 from cnoeabs.peaks (4.85, 3.79, 50.75 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.95: HA ASN 18 + HD3 PRO 19 OK 95 100 100 95 2.0-2.4 3.8=72, 4344/1.8=64...(7) Violated in 0 structures by 0.00 A. Peak 4347 from cnoeabs.peaks (4.63, 3.79, 50.75 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.73: HA LEU 12 + HD3 PRO 19 OK 73 81 100 91 1.8-4.0 4345/1.8=55, 4.0/4271=36...(8) HA ASP 82 - HD2 PRO 84 far 0 67 0 - 5.9-6.6 Violated in 1 structures by 0.00 A. Peak 4348 from cnoeabs.peaks (8.58, 1.87, 28.00 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.98: H LEU 73 + HG3 PRO 19 OK 98 98 100 100 3.5-4.0 859/6145=94, 860/6147=93...(11) Violated in 0 structures by 0.00 A. Peak 4349 from cnoeabs.peaks (1.38, 4.02, 50.75 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 69 + HD2 PRO 19 OK 99 99 100 100 2.2-3.6 6188/1.8=95, 5574/2.3=89...(16) HB3 LEU 12 + HD2 PRO 19 OK 55 100 55 100 3.1-7.2 3.0/4345=65, 3.1/4353=58...(14) QB ALA 89 - HD2 PRO 19 far 0 76 0 - 8.5-24.1 HG2 LYS 68 - HD2 PRO 19 far 0 97 0 - 8.5-11.4 QB ALA 67 - HD2 PRO 19 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 4350 from cnoeabs.peaks (1.10, 4.02, 50.75 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 13 + HD2 PRO 19 OK 100 100 100 100 1.9-4.8 4374/2.3=86, 4359/1.8=81...(16) QG1 VAL 66 - HD2 PRO 19 far 0 87 0 - 6.4-7.4 HG3 LYS 14 - HD2 PRO 19 far 0 100 0 - 8.0-13.0 Violated in 0 structures by 0.00 A. Peak 4351 from cnoeabs.peaks (0.86, 4.02, 50.75 ppm; 6.17 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 76 + HD2 PRO 19 OK 84 85 100 100 4.7-5.5 4365/3.6=90...(5) QD2 LEU 73 + HD2 PRO 19 OK 78 78 100 100 2.9-6.3 ~6145=91, ~4376=85...(16) QD2 LEU 87 - HD2 PRO 19 far 4 87 5 - 6.2-22.3 QD2 LEU 85 - HD2 PRO 19 far 4 71 5 - 5.2-22.8 QD1 LEU 85 - HD2 PRO 19 far 3 63 5 - 6.7-20.6 QB ALA 75 - HD2 PRO 19 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 4352 from cnoeabs.peaks (0.75, 4.02, 50.75 ppm; 5.35 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 12 + HD2 PRO 19 OK 99 99 100 100 3.1-5.8 4267/1.8=91, 2.1/4353=87...(14) QG2 VAL 20 + HD2 PRO 19 OK 72 73 100 98 4.1-5.6 569/57=87, 4401/6186=33...(9) QD1 LEU 73 + HD2 PRO 19 OK 70 78 90 100 4.0-6.0 6145/2.3=78, ~6147=77...(16) QG1 VAL 20 + HD2 PRO 19 OK 70 99 75 95 5.4-6.7 1496/57=75, ~1503=32...(8) QD1 LEU 30 - HD2 PRO 19 far 0 90 0 - 9.2-9.8 HG2 LYS 26 - HD2 PRO 19 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4353 from cnoeabs.peaks (0.67, 4.02, 50.75 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 12 + HD2 PRO 19 OK 97 97 100 100 2.4-4.9 4271/1.8=78...(16) QG1 VAL 50 - HD2 PRO 19 far 0 73 0 - 8.6-9.1 Violated in 2 structures by 0.00 A. Peak 4355 from cnoeabs.peaks (1.59, 4.02, 50.75 ppm; 6.20 A increased from 6.10 A): 1 out of 11 assignments used, quality = 0.97: HB2 LEU 12 + HD2 PRO 19 OK 97 97 100 100 2.6-6.2 3.0/4345=95, 3.1/4353=90...(12) HD3 LYS 14 - HD2 PRO 19 far 5 99 5 - 6.5-13.7 HG LEU 87 - HD2 PRO 19 far 4 81 5 - 6.7-25.1 HG LEU 85 - HD2 PRO 19 far 0 90 0 - 7.0-26.8 HB2 LYS 68 - HD2 PRO 19 far 0 93 0 - 7.5-9.7 HD2 LYS 14 - HD2 PRO 19 far 0 100 0 - 7.8-13.6 HD3 LYS 65 - HD2 PRO 19 far 0 99 0 - 8.1-11.4 HB2 LEU 87 - HD2 PRO 19 far 0 97 0 - 8.4-26.2 HD2 LYS 65 - HD2 PRO 19 far 0 97 0 - 8.4-11.6 HB3 LEU 85 - HD2 PRO 19 far 0 100 0 - 9.5-25.1 HG LEU 23 - HD2 PRO 19 far 0 78 0 - 9.8-10.2 Violated in 3 structures by 0.00 A. Peak 4356 from cnoeabs.peaks (2.88, 4.02, 50.75 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.99: HB3 ASN 18 + HD2 PRO 19 OK 92 92 100 100 3.2-4.9 4.8=100 HB2 ASN 18 + HD2 PRO 19 OK 90 90 100 100 2.6-4.9 4.8=100 HE2 LYS 17 - HD2 PRO 19 far 0 60 0 - 7.5-11.3 HE2 LYS 65 - HD2 PRO 19 far 0 99 0 - 7.9-13.1 HE3 LYS 17 - HD2 PRO 19 far 0 85 0 - 8.0-11.4 HE3 LYS 65 - HD2 PRO 19 far 0 97 0 - 8.7-13.0 HB3 ASN 24 - HD2 PRO 19 far 0 87 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 4357 from cnoeabs.peaks (2.85, 3.79, 50.75 ppm; 4.92 A increased from 4.63 A): 2 out of 8 assignments used, quality = 1.00: HB2 ASN 18 + HD3 PRO 19 OK 100 100 100 100 2.1-5.0 4.8=100 HB3 ASN 18 + HD3 PRO 19 OK 99 99 100 100 3.2-4.9 4.8=100 HE2 LYS 17 - HD3 PRO 19 far 0 99 0 - 7.6-11.2 HE3 LYS 17 - HD3 PRO 19 far 0 100 0 - 8.2-11.6 HE2 LYS 17 - HD2 PRO 84 far 0 70 0 - 8.7-23.4 HE3 LYS 17 - HD2 PRO 84 far 0 73 0 - 8.7-22.8 HB3 ASN 24 - HD3 PRO 19 far 0 100 0 - 9.1-10.1 HE2 LYS 65 - HD3 PRO 19 far 0 65 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 4358 from cnoeabs.peaks (1.38, 3.79, 50.75 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 69 + HD3 PRO 19 OK 99 99 100 100 2.3-3.7 6188=82, 5574/2.3=72...(16) HB3 LEU 12 + HD3 PRO 19 OK 44 100 45 97 2.1-6.0 3.0/4347=57, 3.1/4271=41...(13) QB ALA 89 - HD3 PRO 19 far 0 76 0 - 8.2-23.6 HG2 LYS 68 - HD3 PRO 19 far 0 97 0 - 8.7-11.6 QB ALA 67 - HD3 PRO 19 far 0 99 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 4359 from cnoeabs.peaks (1.10, 3.79, 50.75 ppm; 4.86 A): 1 out of 5 assignments used, quality = 1.00: QG2 THR 13 + HD3 PRO 19 OK 100 100 100 100 1.9-3.5 4374/2.3=85, 4350/1.8=78...(13) HG3 LYS 14 - HD2 PRO 84 far 4 73 5 - 4.8-16.2 QG1 VAL 66 - HD3 PRO 19 far 0 87 0 - 6.5-7.6 QG2 THR 13 - HD2 PRO 84 far 0 72 0 - 6.6-14.6 HG3 LYS 14 - HD3 PRO 19 far 0 100 0 - 6.6-11.7 Violated in 0 structures by 0.00 A. Peak 4360 from cnoeabs.peaks (0.86, 3.79, 50.75 ppm; 5.24 A): 3 out of 12 assignments used, quality = 0.97: QD1 LEU 76 + HD3 PRO 19 OK 83 85 100 98 4.7-5.5 4365/3.6=80...(5) QD2 LEU 73 + HD3 PRO 19 OK 78 78 100 100 2.7-5.4 6147/2.3=77, ~6145=75...(17) QD1 LEU 85 + HD2 PRO 84 OK 22 39 65 86 3.9-6.3 5955/3.6=51, 5958/3.0=50 QD2 LEU 85 - HD2 PRO 84 far 7 44 15 - 5.8-8.3 QD2 LEU 87 - HD2 PRO 84 far 3 57 5 - 5.5-13.5 QD2 LEU 85 - HD3 PRO 19 far 0 71 0 - 6.7-21.6 QD2 LEU 87 - HD3 PRO 19 far 0 87 0 - 7.3-21.7 QD1 LEU 85 - HD3 PRO 19 far 0 63 0 - 7.4-19.4 QD1 LEU 76 - HD2 PRO 84 far 0 55 0 - 7.5-13.8 QD2 LEU 73 - HD2 PRO 84 far 0 50 0 - 8.4-14.7 QB ALA 75 - HD3 PRO 19 far 0 99 0 - 8.9-9.2 HD2 LYS 26 - HD2 PRO 84 far 0 66 0 - 9.0-17.3 Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (0.73, 3.79, 50.75 ppm; 4.83 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 12 + HD3 PRO 19 OK 93 93 100 100 2.7-5.2 2.1/4271=75, 4267=73...(15) QG2 VAL 20 + HD3 PRO 19 OK 35 100 35 99 4.2-5.7 570/58=83, 5582/6188=65...(12) QG1 VAL 20 - HD3 PRO 19 far 5 93 5 - 5.4-6.8 QD2 LEU 76 - HD3 PRO 19 far 0 90 0 - 6.8-7.9 QD2 LEU 76 - HD2 PRO 84 far 0 60 0 - 7.0-12.9 HG2 LYS 26 - HD2 PRO 84 far 0 60 0 - 8.4-16.2 HG2 LYS 26 - HD3 PRO 19 far 0 90 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4362 from cnoeabs.peaks (0.66, 3.79, 50.75 ppm; 4.90 A increased from 4.61 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 12 + HD3 PRO 19 OK 99 99 100 100 2.3-5.2 4271=99, 4258/4346=76...(14) Violated in 1 structures by 0.01 A. Peak 4363 from cnoeabs.peaks (1.49, 3.99, 64.88 ppm; 4.78 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 72 + HA PRO 19 OK 100 100 100 100 3.8-4.2 4384/3.5=71...(14) HB3 LEU 76 - HA PRO 19 far 0 60 0 - 5.4-5.9 HD3 LYS 17 - HA PRO 19 far 0 87 0 - 5.8-8.5 HD2 LYS 17 - HA PRO 19 far 0 87 0 - 6.8-8.8 HG LEU 12 - HA PRO 19 far 0 63 0 - 7.1-9.1 HB3 LYS 26 - HA PRO 19 far 0 65 0 - 7.4-8.1 QB ALA 71 - HA PRO 19 far 0 60 0 - 8.3-8.5 HB2 LEU 85 - HA PRO 19 far 0 78 0 - 9.3-24.1 Violated in 0 structures by 0.00 A. Peak 4364 from cnoeabs.peaks (1.09, 3.99, 64.88 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.92: QG2 THR 13 + HA PRO 19 OK 92 92 100 100 2.1-3.1 4277=64, 6206/6048=52...(15) HG3 LYS 14 - HA PRO 19 far 0 97 0 - 5.7-11.3 QG1 VAL 66 - HA PRO 19 far 0 60 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 4365 from cnoeabs.peaks (0.87, 3.99, 64.88 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 76 + HA PRO 19 OK 99 99 100 100 2.3-2.6 6048=97, 6206/4364=48...(13) QD1 LEU 85 - HA PRO 19 far 0 89 0 - 6.3-18.2 QB ALA 75 - HA PRO 19 far 0 100 0 - 7.0-7.3 HD3 LYS 26 - HA PRO 19 far 0 71 0 - 7.2-7.9 QD1 LEU 87 - HA PRO 19 far 0 83 0 - 7.4-18.9 QD2 LEU 87 - HA PRO 19 far 0 60 0 - 8.5-20.6 QD2 LEU 30 - HA PRO 19 far 0 100 0 - 8.5-9.6 HD2 LYS 26 - HA PRO 19 far 0 76 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 4366 from cnoeabs.peaks (0.74, 3.99, 64.88 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.78: QD2 LEU 76 + HA PRO 19 OK 78 78 100 100 4.1-4.5 2.1/4365=95...(8) QD1 LEU 12 - HA PRO 19 poor 18 99 25 73 5.0-7.7 4267/3.6=55...(6) QG2 VAL 20 - HA PRO 19 far 0 99 0 - 5.4-5.5 QG1 VAL 20 - HA PRO 19 far 0 99 0 - 5.9-6.0 HG2 LYS 26 - HA PRO 19 far 0 97 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 4368 from cnoeabs.peaks (3.89, 1.98, 32.46 ppm; 3.78 A): 3 out of 8 assignments used, quality = 0.98: HA LEU 73 + HB2 PRO 19 OK 78 85 100 92 2.2-3.3 ~6138=26, 3.0/4343=25...(14) HA LEU 73 + HB3 PRO 19 OK 76 84 100 90 2.3-3.3 ~6138=26, 3.0/4343=24...(13) HA ALA 69 + HB2 PRO 19 OK 71 71 100 100 3.6-4.1 4386/3.5=42, ~5574=40...(19) HA ALA 69 - HB3 PRO 19 far 0 70 0 - 4.9-5.2 HA GLU 22 - HB3 PRO 19 far 0 100 0 - 7.3-7.5 HA GLU 22 - HB2 PRO 19 far 0 100 0 - 7.3-7.6 HA GLU 77 - HB3 PRO 19 far 0 75 0 - 8.0-8.4 HA GLU 77 - HB2 PRO 19 far 0 76 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 4369 from cnoeabs.peaks (3.88, 1.87, 28.00 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 69 + HG3 PRO 19 OK 98 98 100 100 3.6-3.9 5576=94, 2.1/5574=92...(14) HA GLU 22 - HG3 PRO 19 far 0 96 0 - 9.0-9.1 HA GLU 77 - HG3 PRO 19 far 0 99 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 4370 from cnoeabs.peaks (1.08, 1.98, 32.46 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.97: QG2 THR 13 + HB3 PRO 19 OK 83 83 100 100 1.9-3.2 4364/2.3=79, 4374/2.3=64...(11) QG2 THR 13 + HB2 PRO 19 OK 82 82 100 100 3.3-4.4 4364/2.3=79, 4374/2.3=64...(11) HG3 LYS 14 - HB3 PRO 19 far 0 90 0 - 6.5-11.1 HG3 LYS 14 - HB2 PRO 19 far 0 90 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 4371 from cnoeabs.peaks (0.87, 1.98, 32.46 ppm; 3.48 A): 2 out of 15 assignments used, quality = 0.96: QD1 LEU 76 + HB3 PRO 19 OK 81 99 100 82 2.3-2.6 4365/2.3=62...(6) QD1 LEU 76 + HB2 PRO 19 OK 80 98 100 82 2.4-2.8 4365/2.3=62, ~4366=22...(6) QD1 LEU 85 - HB3 PRO 19 far 0 89 0 - 5.6-17.5 QB ALA 75 - HB2 PRO 19 far 0 100 0 - 5.7-5.9 QD1 LEU 87 - HB3 PRO 19 far 0 83 0 - 6.1-19.8 QB ALA 75 - HB3 PRO 19 far 0 100 0 - 6.6-6.8 QD1 LEU 85 - HB2 PRO 19 far 0 88 0 - 6.9-18.1 QD2 LEU 87 - HB3 PRO 19 far 0 60 0 - 7.1-19.7 QD1 LEU 87 - HB2 PRO 19 far 0 82 0 - 7.4-19.9 QD2 LEU 30 - HB2 PRO 19 far 0 100 0 - 7.9-9.2 QD2 LEU 87 - HB2 PRO 19 far 0 59 0 - 8.3-19.9 HD3 LYS 26 - HB3 PRO 19 far 0 71 0 - 8.8-9.5 QD2 LEU 30 - HB3 PRO 19 far 0 100 0 - 9.0-10.3 HD3 LYS 26 - HB2 PRO 19 far 0 70 0 - 9.1-9.7 HB3 LEU 30 - HB2 PRO 19 far 0 70 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4372 from cnoeabs.peaks (0.75, 1.98, 32.46 ppm; 4.14 A increased from 3.90 A): 3 out of 14 assignments used, quality = 0.98: QD1 LEU 73 + HB3 PRO 19 OK 78 78 100 100 3.7-4.7 6145/2.3=64, ~6147=50...(22) QD1 LEU 73 + HB2 PRO 19 OK 77 77 100 100 4.0-4.5 6145/2.3=64, ~6147=50...(23) QG2 VAL 20 + HB2 PRO 19 OK 70 73 100 96 4.1-4.4 569/3.5=72, 4400/6030=28...(13) QD1 LEU 12 - HB3 PRO 19 far 0 99 0 - 5.0-7.6 QG2 VAL 20 - HB3 PRO 19 far 0 73 0 - 5.4-5.6 QG1 VAL 20 - HB2 PRO 19 far 0 98 0 - 5.7-5.9 QD1 LEU 12 - HB2 PRO 19 far 0 98 0 - 5.9-8.4 QD1 LEU 30 - HB2 PRO 19 far 0 90 0 - 6.8-7.2 QG1 VAL 20 - HB3 PRO 19 far 0 99 0 - 6.8-6.9 HG2 LYS 26 - HB3 PRO 19 far 0 99 0 - 7.6-8.5 HG2 LYS 26 - HB2 PRO 19 far 0 99 0 - 7.7-8.4 QD1 LEU 30 - HB3 PRO 19 far 0 90 0 - 7.9-8.2 QD1 LEU 79 - HB2 PRO 19 far 0 88 0 - 9.4-9.9 QD1 LEU 79 - HB3 PRO 19 far 0 89 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (1.08, 1.96, 28.00 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.83: QG2 THR 13 + HG2 PRO 19 OK 83 83 100 100 3.7-4.6 4374/1.8=87, 4364/3.8=73...(10) HG3 LYS 14 - HG2 PRO 19 far 0 90 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 4374 from cnoeabs.peaks (1.09, 1.87, 28.00 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 13 + HG3 PRO 19 OK 97 97 100 99 2.9-4.0 4364/3.8=58, 4373/1.8=57...(10) QG1 VAL 66 - HG3 PRO 19 far 0 73 0 - 6.3-6.7 HG3 LYS 14 - HG3 PRO 19 far 0 99 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 4375 from cnoeabs.peaks (0.84, 1.87, 28.00 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 73 + HG3 PRO 19 OK 100 100 100 100 2.0-4.1 6147=98, 2.1/6145=86...(18) QD2 LEU 85 - HG3 PRO 19 far 0 100 0 - 5.4-21.0 QD2 LEU 87 - HG3 PRO 19 far 0 100 0 - 6.5-21.6 QB ALA 75 - HG3 PRO 19 far 0 60 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 4376 from cnoeabs.peaks (0.77, 1.87, 28.00 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + HG3 PRO 19 OK 99 99 100 100 2.5-3.9 6145=99, 2.1/6147=81...(19) QD1 LEU 12 - HG3 PRO 19 poor 15 73 20 - 4.5-6.6 QG1 VAL 20 - HG3 PRO 19 far 0 73 0 - 6.6-6.7 QD1 LEU 23 - HG3 PRO 19 far 0 87 0 - 7.1-7.5 QD1 LEU 30 - HG3 PRO 19 far 0 100 0 - 8.9-9.3 HG2 LYS 26 - HG3 PRO 19 far 0 78 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 4377 from cnoeabs.peaks (1.37, 1.87, 28.00 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.96: QB ALA 69 + HG3 PRO 19 OK 96 96 100 100 2.6-3.1 5574=94, 4379/1.8=76...(12) HB3 LEU 12 - HG3 PRO 19 far 5 100 5 - 4.1-7.9 QB ALA 89 - HG3 PRO 19 far 0 89 0 - 6.9-23.2 QB ALA 67 - HG3 PRO 19 far 0 100 0 - 8.6-8.9 HG2 LYS 68 - HG3 PRO 19 far 0 100 0 - 9.0-10.4 HG2 LYS 91 - HG3 PRO 19 far 0 78 0 - 9.5-34.3 Violated in 0 structures by 0.00 A. Peak 4378 from cnoeabs.peaks (1.50, 1.87, 28.00 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 72 + HG3 PRO 19 OK 100 100 100 100 3.8-4.5 4380/1.8=77, 4384/56=56...(11) QB ALA 71 - HG3 PRO 19 far 0 73 0 - 6.8-7.0 HB2 LEU 85 - HG3 PRO 19 far 0 89 0 - 8.2-24.4 HD3 LYS 17 - HG3 PRO 19 far 0 95 0 - 9.4-11.3 HD2 LYS 17 - HG3 PRO 19 far 0 95 0 - 9.7-11.9 Violated in 2 structures by 0.01 A. Peak 4379 from cnoeabs.peaks (1.37, 1.96, 28.00 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 69 + HG2 PRO 19 OK 89 89 100 100 2.2-2.5 5574/1.8=73, 6188/2.3=65...(17) HB3 LEU 12 - HG2 PRO 19 far 0 99 0 - 5.0-9.0 HG2 LYS 68 - HG2 PRO 19 far 0 100 0 - 7.3-9.0 QB ALA 89 - HG2 PRO 19 far 0 96 0 - 7.8-23.2 QB ALA 67 - HG2 PRO 19 far 0 100 0 - 8.0-8.2 QB ALA 86 - HG2 PRO 19 far 0 65 0 - 8.5-21.7 Violated in 0 structures by 0.00 A. Peak 4380 from cnoeabs.peaks (1.50, 1.96, 28.00 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 72 + HG2 PRO 19 OK 98 98 100 100 2.8-3.3 4378/1.8=77...(19) QB ALA 71 - HG2 PRO 19 far 0 87 0 - 6.0-6.3 HD3 LYS 17 - HG2 PRO 19 far 0 99 0 - 9.1-11.0 HD2 LYS 17 - HG2 PRO 19 far 0 99 0 - 9.3-11.7 HB2 LEU 85 - HG2 PRO 19 far 0 97 0 - 9.8-25.5 Violated in 0 structures by 0.00 A. Peak 4381 from cnoeabs.peaks (3.38, 1.98, 32.46 ppm; 5.71 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 20 + HB2 PRO 19 OK 100 100 100 100 4.0-4.1 4.9=100 HA VAL 20 + HB3 PRO 19 OK 100 100 100 100 5.5-5.6 4.9=100 Violated in 0 structures by 0.00 A. Peak 4388 from cnoeabs.peaks (0.90, 3.38, 65.78 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 23 + HA VAL 20 OK 98 99 100 99 3.4-3.9 4478/4389=73...(7) QD1 LEU 76 - HA VAL 20 poor 15 73 20 - 4.7-5.0 HB3 LEU 30 - HA VAL 20 far 0 99 0 - 7.2-7.6 HD3 LYS 26 - HA VAL 20 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4389 from cnoeabs.peaks (1.49, 3.38, 65.78 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 72 + HA VAL 20 OK 99 99 100 100 2.0-2.4 5682=79, 5674/3.2=48...(18) HB3 LEU 76 - HA VAL 20 far 0 73 0 - 8.6-9.1 HD3 LYS 17 - HA VAL 20 far 0 76 0 - 9.0-11.0 HG LEU 12 - HA VAL 20 far 0 76 0 - 9.0-12.1 HD2 LYS 17 - HA VAL 20 far 0 76 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 4390 from cnoeabs.peaks (3.88, 3.38, 65.78 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 69 + HA VAL 20 OK 98 98 100 100 3.4-3.6 5575/3.2=89...(13) HA GLU 22 - HA VAL 20 far 0 96 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (3.96, 3.38, 65.78 ppm; 4.98 A increased from 4.68 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 72 + HA VAL 20 OK 100 100 100 100 4.6-5.0 2.1/4389=100...(14) HA PRO 19 + HA VAL 20 OK 58 60 100 97 4.9-4.9 4363/4389=41...(9) HA LEU 23 - HA VAL 20 far 0 65 0 - 6.2-6.4 HA ALA 71 - HA VAL 20 far 0 99 0 - 7.8-8.2 HA LEU 76 - HA VAL 20 far 0 87 0 - 9.1-9.4 HA GLU 25 - HA VAL 20 far 0 93 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (2.87, 0.74, 20.54 ppm; 4.61 A): 3 out of 9 assignments used, quality = 1.00: HB3 ASN 18 + QG1 VAL 20 OK 95 97 100 97 4.0-4.5 4429/62=37, 4434/4439=32...(17) HB3 ASN 24 + QG1 VAL 20 OK 93 95 100 98 4.0-4.2 3.5/4415=61, 3.5/4406=59...(8) HB3 TYR 32 + QG1 VAL 20 OK 45 93 50 97 4.7-5.6 2.5/4407=58, 4.4/4408=57...(9) HB2 ASN 18 - QG1 VAL 20 poor 19 97 20 - 4.3-5.6 HE2 LYS 65 - QG1 VAL 20 far 5 97 5 - 5.2-8.8 HE3 LYS 65 - QG1 VAL 20 far 0 92 0 - 5.7-9.1 HE2 LYS 17 - QG1 VAL 20 far 0 73 0 - 6.2-10.7 HE3 LYS 17 - QG1 VAL 20 far 0 93 0 - 7.0-11.1 HB3 ASN 63 - QG1 VAL 20 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4395 from cnoeabs.peaks (2.22, 0.74, 20.54 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.97: HE2 LYS 68 + QG1 VAL 20 OK 97 99 100 98 2.5-3.7 4399/2.1=56, 5565=44...(14) HG2 GLU 25 - QG1 VAL 20 far 0 100 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (1.48, 0.74, 20.54 ppm; 4.31 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 72 + QG1 VAL 20 OK 94 95 100 100 3.7-4.1 5674/2.1=92, 4389/3.2=78...(11) HD2 LYS 17 - QG1 VAL 20 far 0 60 0 - 7.4-9.7 HD3 LYS 17 - QG1 VAL 20 far 0 60 0 - 7.5-9.2 HG LEU 12 - QG1 VAL 20 far 0 89 0 - 7.6-10.3 HD2 LYS 64 - QG1 VAL 20 far 0 71 0 - 8.2-9.7 HB3 LEU 76 - QG1 VAL 20 far 0 87 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 4397 from cnoeabs.peaks (1.31, 0.74, 20.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.90: HB3 LYS 68 + QG1 VAL 20 OK 90 90 100 100 3.4-3.5 ~5543=66, 6047/2.1=52...(15) HB VAL 50 - QG1 VAL 20 far 0 90 0 - 6.1-6.6 HG3 LYS 31 - QG1 VAL 20 far 0 98 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 4398 from cnoeabs.peaks (1.23, 0.74, 20.54 ppm; 4.97 A increased from 4.18 A): 2 out of 6 assignments used, quality = 1.00: HD3 LYS 68 + QG1 VAL 20 OK 100 100 100 100 4.5-4.9 3.0/4395=87, 3.5/4397=67...(21) HD2 LYS 68 + QG1 VAL 20 OK 100 100 100 100 4.8-5.3 3.0/4395=87, 3.5/4397=67...(20) HG2 LYS 17 - QG1 VAL 20 far 0 97 0 - 6.5-9.7 HG3 LYS 26 - QG1 VAL 20 far 0 78 0 - 8.3-9.3 QD1 LEU 34 - QG1 VAL 20 far 0 97 0 - 8.7-9.2 QG2 THR 83 - QG1 VAL 20 far 0 92 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 4399 from cnoeabs.peaks (2.22, 0.73, 22.47 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HE2 LYS 68 + QG2 VAL 20 OK 99 99 100 100 2.4-3.6 4395/2.1=85, 5565=52...(18) HG2 GLU 25 - QG2 VAL 20 far 0 100 0 - 8.7-11.1 HG2 GLU 77 - QG2 VAL 20 far 0 100 0 - 9.2-10.1 HG2 GLU 33 - QG2 VAL 20 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4400 from cnoeabs.peaks (1.49, 0.73, 22.47 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 72 + QG2 VAL 20 OK 100 100 100 100 2.1-2.6 5674=100, 4389/3.2=44...(14) QB ALA 71 - QG2 VAL 20 far 0 60 0 - 4.1-4.3 HG LEU 12 - QG2 VAL 20 far 0 63 0 - 7.1-10.1 HD3 LYS 17 - QG2 VAL 20 far 0 87 0 - 8.6-10.3 HD2 LYS 17 - QG2 VAL 20 far 0 87 0 - 8.7-11.0 HB3 LEU 76 - QG2 VAL 20 far 0 60 0 - 8.8-9.2 HB3 LYS 26 - QG2 VAL 20 far 0 65 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 4401 from cnoeabs.peaks (1.38, 0.73, 22.47 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: QB ALA 69 + QG2 VAL 20 OK 99 99 100 100 2.6-2.8 5582=99, 2.1/4404=73...(16) HG2 LYS 68 + QG2 VAL 20 OK 33 97 35 99 2.6-4.4 2.9/4402=50, 2.9/5543=47...(17) QB ALA 67 - QG2 VAL 20 far 0 99 0 - 5.6-5.6 HB3 LEU 12 - QG2 VAL 20 far 0 100 0 - 7.0-10.3 HB2 LYS 64 - QG2 VAL 20 far 0 89 0 - 7.7-8.1 QB ALA 89 - QG2 VAL 20 far 0 76 0 - 8.2-19.9 HG2 LYS 31 - QG2 VAL 20 far 0 60 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 4402 from cnoeabs.peaks (1.26, 0.73, 22.47 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.65: HB3 LYS 68 + QG2 VAL 20 OK 65 65 100 99 1.8-1.9 1.8/5543=69, 3.0/5541=44...(17) HG3 LYS 65 - QG2 VAL 20 far 0 100 0 - 4.6-7.0 HB3 LEU 23 - QG2 VAL 20 far 0 99 0 - 5.7-5.9 HG2 LYS 17 - QG2 VAL 20 far 0 65 0 - 7.6-10.6 HG3 LYS 17 - QG2 VAL 20 far 0 100 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 4403 from cnoeabs.peaks (3.55, 0.73, 22.47 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: HA LYS 68 + QG2 VAL 20 OK 97 97 100 100 3.5-3.6 5541=97, 3.0/4402=92...(19) Violated in 0 structures by 0.00 A. Peak 4404 from cnoeabs.peaks (3.86, 0.73, 22.47 ppm; 3.13 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 69 + QG2 VAL 20 OK 99 99 100 100 1.9-1.9 5575=92, 2.1/5582=56...(13) HA GLU 22 - QG2 VAL 20 far 0 63 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 4405 from cnoeabs.peaks (6.67, 3.38, 65.78 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + HA VAL 20 OK 99 99 100 100 2.7-3.0 4408/3.2=89, 4410/3.2=75...(14) Violated in 0 structures by 0.00 A. Peak 4406 from cnoeabs.peaks (6.98, 0.74, 20.54 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.98: HD22 ASN 24 + QG1 VAL 20 OK 98 100 100 98 4.1-4.4 1.7/4415=81, 4497=57...(5) HD2 HIS 10 - QG1 VAL 20 far 0 65 0 - 7.4-15.5 Violated in 0 structures by 0.00 A. Peak 4407 from cnoeabs.peaks (6.82, 0.74, 20.54 ppm; 5.22 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + QG1 VAL 20 OK 100 100 100 100 3.7-4.3 2.2/4408=97, 4409/2.1=80...(15) QE TYR 70 - QG1 VAL 20 far 0 83 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 4408 from cnoeabs.peaks (6.67, 0.74, 20.54 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + QG1 VAL 20 OK 99 100 100 99 3.2-3.5 4410/2.1=54, 2.2/4407=39...(16) Violated in 0 structures by 0.00 A. Peak 4409 from cnoeabs.peaks (6.82, 0.73, 22.47 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + QG2 VAL 20 OK 100 100 100 100 3.1-3.4 2.2/4410=87, 4407/2.1=74...(20) QE TYR 70 - QG2 VAL 20 far 0 92 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 4410 from cnoeabs.peaks (6.66, 0.73, 22.47 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + QG2 VAL 20 OK 100 100 100 100 2.3-2.7 4408/2.1=87...(19) Violated in 0 structures by 0.00 A. Peak 4411 from cnoeabs.peaks (7.98, 0.73, 22.47 ppm; 5.56 A): 1 out of 1 assignment used, quality = 1.00: H LYS 68 + QG2 VAL 20 OK 100 100 100 100 4.1-4.2 5542=100, 831/5543=94...(13) Violated in 0 structures by 0.00 A. Peak 4412 from cnoeabs.peaks (8.35, 0.73, 22.47 ppm; 4.39 A): 2 out of 2 assignments used, quality = 1.00: H ALA 72 + QG2 VAL 20 OK 100 100 100 100 3.3-3.7 5669=100, 2.9/5674=88...(15) H TYR 70 + QG2 VAL 20 OK 86 87 100 100 4.3-4.4 3.6/4404=75, 3.6/5582=70...(9) Violated in 0 structures by 0.00 A. Peak 4414 from cnoeabs.peaks (7.75, 0.74, 20.54 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H ASN 24 + QG1 VAL 20 OK 99 99 100 99 4.7-4.9 1033/4432=63...(8) Violated in 1 structures by 0.00 A. Peak 4415 from cnoeabs.peaks (7.87, 0.74, 20.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.98: HD21 ASN 24 + QG1 VAL 20 OK 98 100 100 98 3.2-3.4 1.7/4406=76, 4500=61...(6) H LYS 65 - QG1 VAL 20 far 0 65 0 - 7.4-7.5 H LEU 12 - QG1 VAL 20 far 0 90 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 4416 from cnoeabs.peaks (8.22, 0.74, 20.54 ppm; 6.00 A): 1 out of 1 assignment used, quality = 0.98: H GLU 22 + QG1 VAL 20 OK 98 98 100 100 4.5-4.8 4447=98, 64/62=98...(13) Violated in 0 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (8.36, 0.74, 20.54 ppm; 5.39 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.68: H LEU 23 + QG1 VAL 20 OK 68 68 100 99 5.2-5.5 4.6/4447=60, 4.6/4414=60...(8) H ALA 72 - QG1 VAL 20 poor 19 97 20 - 5.8-6.1 H TYR 70 - QG1 VAL 20 far 0 76 0 - 6.9-7.0 Violated in 3 structures by 0.01 A. Peak 4418 from cnoeabs.peaks (9.14, 0.74, 20.54 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: H VAL 50 - QG1 VAL 20 far 0 73 0 - 8.7-9.2 Violated in 20 structures by 3.89 A. Peak 4421 from cnoeabs.peaks (6.98, 4.14, 57.74 ppm; 5.74 A): 1 out of 1 assignment used, quality = 1.00: HD22 ASN 24 + HA MET 21 OK 100 100 100 100 4.8-5.0 1.7/4422=98, 3.5/4159=95...(8) Violated in 0 structures by 0.00 A. Peak 4422 from cnoeabs.peaks (7.88, 4.14, 57.74 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.96: HD21 ASN 24 + HA MET 21 OK 96 96 100 100 3.0-3.5 4494=94, 3.5/4159=78...(9) Violated in 0 structures by 0.00 A. Peak 4423 from cnoeabs.peaks (7.59, 2.63, 32.07 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.99: H VAL 20 + HG2 MET 21 OK 99 99 100 100 4.3-4.6 59/1527=93, 1491/6072=80...(11) H LYS 17 - HG2 MET 21 far 0 97 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 4424 from cnoeabs.peaks (7.90, 2.63, 32.07 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.91: HD21 ASN 18 + HG2 MET 21 OK 78 78 100 100 2.5-5.9 1.7/4330=86, 4427/3.4=78...(19) HD21 ASN 24 + HG2 MET 21 OK 58 63 100 93 5.9-6.4 4422/1528=70...(5) Violated in 0 structures by 0.00 A. Peak 4425 from cnoeabs.peaks (7.60, 2.46, 32.07 ppm; 5.92 A increased from 5.57 A): 1 out of 2 assignments used, quality = 1.00: H VAL 20 + HG3 MET 21 OK 100 100 100 100 5.4-5.7 59/1534=98, 1491/6073=91...(10) H LYS 17 - HG3 MET 21 far 0 100 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 4426 from cnoeabs.peaks (7.60, 2.15, 32.01 ppm; 5.81 A): 1 out of 2 assignments used, quality = 0.99: H VAL 20 + HB3 MET 21 OK 99 99 100 100 5.2-5.4 59/574=97, 1019/67=85...(9) H LYS 17 - HB3 MET 21 far 0 100 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 4427 from cnoeabs.peaks (7.91, 2.06, 17.06 ppm; 5.60 A): 1 out of 2 assignments used, quality = 0.90: HD21 ASN 18 + QE MET 21 OK 90 90 100 100 2.9-5.1 1.7/4326=93, 4323=87...(14) H HIS 15 - QE MET 21 far 0 63 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 4428 from cnoeabs.peaks (7.60, 4.14, 57.74 ppm; 5.53 A): 1 out of 2 assignments used, quality = 1.00: H VAL 20 + HA MET 21 OK 100 100 100 100 5.4-5.5 59/3.0=99, 1019/3.6=80...(8) H LYS 17 - HA MET 21 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 4431 from cnoeabs.peaks (1.94, 4.14, 57.74 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 20 + HA MET 21 OK 100 100 100 100 4.7-4.9 61/3.0=92, 2.1/4432=90...(12) HB3 GLU 22 - HA MET 21 far 0 100 0 - 5.6-6.5 HG2 PRO 19 - HA MET 21 far 0 89 0 - 7.5-7.7 QE MET 48 - HA MET 21 far 0 96 0 - 9.7-10.3 Violated in 1 structures by 0.00 A. Peak 4432 from cnoeabs.peaks (0.73, 4.14, 57.74 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.93: QG1 VAL 20 + HA MET 21 OK 93 93 100 100 2.9-3.0 63/3.0=72, 2.1/4431=53...(17) QG2 VAL 20 - HA MET 21 far 0 100 0 - 5.2-5.3 QD2 LEU 76 - HA MET 21 far 0 90 0 - 7.2-7.6 HG2 LYS 26 - HA MET 21 far 0 90 0 - 7.4-9.0 QD1 LEU 12 - HA MET 21 far 0 93 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 4433 from cnoeabs.peaks (2.86, 2.06, 32.01 ppm; 4.68 A increased from 3.94 A): 2 out of 8 assignments used, quality = 1.00: HB3 ASN 24 + HB2 MET 21 OK 100 100 100 100 4.4-4.7 4159/3.0=86, ~4157=57...(10) HB3 ASN 18 + HB2 MET 21 OK 90 100 90 100 4.4-5.4 4436/2.9=70, 4434/1.8=66...(12) HE2 LYS 17 - HB2 MET 21 far 14 95 15 - 3.6-8.7 HE3 LYS 17 - HB2 MET 21 far 5 100 5 - 4.0-8.6 HB2 ASN 18 - HB2 MET 21 far 0 100 0 - 5.6-6.7 HB2 ASN 90 - HB2 MET 21 far 0 65 0 - 8.8-30.0 HB2 ASN 90 - HB2 GLN 55 far 0 22 0 - 8.9-32.5 HE2 LYS 65 - HB2 MET 21 far 0 78 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 4434 from cnoeabs.peaks (2.86, 2.15, 32.01 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.99: HB3 ASN 18 + HB3 MET 21 OK 99 100 100 99 2.8-4.1 4335=55, 4436/2.9=53...(15) HB2 ASN 18 + HB3 MET 21 OK 39 100 40 98 4.1-5.5 1.8/4335=45, ~4436=36...(15) HE2 LYS 17 - HB3 MET 21 far 13 87 15 - 2.7-7.5 HE3 LYS 17 - HB3 MET 21 far 5 99 5 - 3.4-8.0 HB3 ASN 24 - HB3 MET 21 far 0 99 0 - 5.1-5.4 HE2 LYS 65 - HB3 MET 21 far 0 89 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 4435 from cnoeabs.peaks (2.86, 2.63, 32.07 ppm; 4.08 A): 2 out of 8 assignments used, quality = 1.00: HB3 ASN 18 + HG2 MET 21 OK 99 100 100 99 2.4-2.7 4436/1.8=67, 4434/2.9=44...(19) HB2 ASN 18 + HG2 MET 21 OK 99 100 100 99 3.4-4.0 ~4436=49, 4333/3.4=30...(18) HE2 LYS 17 - HG2 MET 21 far 0 87 0 - 5.0-9.3 HE3 LYS 17 - HG2 MET 21 far 0 99 0 - 5.6-9.8 HB3 ASN 24 - HG2 MET 21 far 0 99 0 - 5.8-5.9 HE2 LYS 65 - HG2 MET 21 far 0 89 0 - 6.9-11.6 HE3 LYS 65 - HG2 MET 21 far 0 81 0 - 7.9-11.6 HB3 TYR 32 - HG2 MET 21 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4436 from cnoeabs.peaks (2.86, 2.46, 32.07 ppm; 4.39 A increased from 4.14 A): 1 out of 8 assignments used, quality = 1.00: HB3 ASN 18 + HG3 MET 21 OK 100 100 100 100 4.1-4.4 4434/2.9=50, 4435/1.8=42...(22) HB3 ASN 24 - HG3 MET 21 far 0 100 0 - 5.0-5.2 HB2 ASN 18 - HG3 MET 21 far 0 100 0 - 5.1-5.7 HE2 LYS 17 - HG3 MET 21 far 0 95 0 - 5.6-10.4 HE3 LYS 17 - HG3 MET 21 far 0 100 0 - 6.1-10.7 HE2 LYS 65 - HG3 MET 21 far 0 78 0 - 7.2-11.8 HE3 LYS 65 - HG3 MET 21 far 0 68 0 - 7.9-12.0 HB3 TYR 32 - HG3 MET 21 far 0 100 0 - 9.2-10.0 Violated in 2 structures by 0.00 A. Peak 4437 from cnoeabs.peaks (0.73, 2.46, 32.07 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 20 + HG3 MET 21 OK 93 93 100 100 2.3-2.6 2.1/6073=80, 63/1534=76...(14) QG2 VAL 20 + HG3 MET 21 OK 85 100 85 100 5.1-5.3 2.1/6073=80, 4.3/1534=63...(11) QD1 LEU 12 - HG3 MET 21 far 0 93 0 - 7.0-10.3 QD2 LEU 76 - HG3 MET 21 far 0 90 0 - 9.0-9.3 HG2 LYS 26 - HG3 MET 21 far 0 90 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4438 from cnoeabs.peaks (0.73, 2.63, 32.07 ppm; 4.61 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 20 + HG2 MET 21 OK 100 100 100 100 4.7-4.9 2.1/6072=78, 4.3/1527=64...(12) QG1 VAL 20 + HG2 MET 21 OK 93 93 100 100 2.5-3.0 2.1/6072=78, 63/1527=77...(15) QD1 LEU 12 - HG2 MET 21 far 0 93 0 - 5.5-8.9 QD2 LEU 76 - HG2 MET 21 far 0 90 0 - 8.5-8.9 HG2 LYS 26 - HG2 MET 21 far 0 90 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 4439 from cnoeabs.peaks (0.74, 2.15, 32.01 ppm; 5.24 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 20 + HB3 MET 21 OK 100 100 100 100 4.1-4.4 62/574=90, 4432/3.0=81...(14) QD1 LEU 12 - HB3 MET 21 far 0 100 0 - 5.9-9.2 QG2 VAL 20 - HB3 MET 21 far 0 95 0 - 6.1-6.2 QD2 LEU 76 - HB3 MET 21 far 0 65 0 - 7.5-7.7 QD1 LEU 30 - HB3 MET 21 far 0 65 0 - 7.6-8.0 HG2 LYS 26 - HB3 MET 21 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 4440 from cnoeabs.peaks (2.84, 2.06, 17.06 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.99: HB2 ASN 18 + QE MET 21 OK 89 90 100 98 2.0-3.8 4333=44, 1.8/4333=38...(16) HB3 ASN 18 + QE MET 21 OK 88 89 100 99 1.9-2.9 4333=45, 1.8/4333=38...(17) HE2 LYS 17 + QE MET 21 OK 28 100 40 71 3.2-6.5 3.0/4443=36, 3.9/4442=29...(6) HE3 LYS 17 - QE MET 21 far 14 95 15 - 2.9-6.4 HB3 ASN 24 - QE MET 21 far 0 93 0 - 6.4-6.9 HB2 ASN 90 - QE MET 21 far 0 97 0 - 9.1-26.0 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (0.73, 2.06, 17.06 ppm; 4.55 A increased from 4.29 A): 1 out of 5 assignments used, quality = 0.84: QG1 VAL 20 + QE MET 21 OK 84 85 100 99 4.3-4.5 4432/1542=47...(14) QD1 LEU 12 - QE MET 21 poor 17 85 80 26 3.8-6.4 4329/4326=8, 4325/4323=7...(4) QG2 VAL 20 - QE MET 21 far 0 100 0 - 5.5-6.1 QD2 LEU 76 - QE MET 21 far 0 97 0 - 7.7-8.3 HG2 LYS 26 - QE MET 21 far 0 81 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 4442 from cnoeabs.peaks (1.25, 2.06, 17.06 ppm; 4.82 A increased from 4.28 A): 1 out of 5 assignments used, quality = 0.88: HG2 LYS 17 + QE MET 21 OK 88 97 100 91 3.1-5.3 3.0/4443=54, 4.9/4319=46...(6) HG3 LYS 17 - QE MET 21 poor 18 81 25 91 2.4-5.8 3.0/4443=54, 4.9/4319=46...(6) HG3 LYS 65 - QE MET 21 far 0 93 0 - 6.9-10.1 HB3 LEU 23 - QE MET 21 far 0 97 0 - 8.1-8.6 HD3 LYS 68 - QE MET 21 far 0 76 0 - 9.1-9.9 Violated in 1 structures by 0.02 A. Peak 4443 from cnoeabs.peaks (1.49, 2.06, 17.06 ppm; 4.41 A increased from 4.15 A): 2 out of 6 assignments used, quality = 0.83: HD3 LYS 17 + QE MET 21 OK 76 87 95 92 2.7-5.1 6118=59, 3.0/4442=47...(8) HD2 LYS 17 + QE MET 21 OK 28 87 35 91 3.0-5.7 1.8/6118=54, 3.0/4442=47...(8) HG LEU 12 - QE MET 21 far 0 63 0 - 5.3-7.2 QB ALA 72 - QE MET 21 far 0 100 0 - 6.6-7.1 QB ALA 71 - QE MET 21 far 0 60 0 - 9.7-10.1 HB3 LYS 26 - QE MET 21 far 0 65 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4444 from cnoeabs.peaks (1.55, 2.06, 17.06 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HD2 LYS 65 - QE MET 21 far 0 65 0 - 6.7-10.8 Violated in 20 structures by 3.63 A. Peak 4448 from cnoeabs.peaks (4.14, 3.89, 59.27 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HA MET 21 + HA GLU 22 OK 99 99 100 100 4.8-4.9 1033/1031=65...(15) HB THR 83 - HA GLU 22 far 0 96 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 4449 from cnoeabs.peaks (0.73, 3.89, 59.27 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 76 + HA GLU 22 OK 90 90 100 100 4.9-5.2 5772/4.0=71, 5782/3.6=70...(9) HG2 LYS 26 + HA GLU 22 OK 63 90 100 69 3.9-5.5 4455/3.0=25...(6) QG1 VAL 20 - HA GLU 22 far 0 93 0 - 6.5-6.7 QD1 LEU 12 - HA GLU 22 far 0 93 0 - 7.3-10.2 QG2 VAL 20 - HA GLU 22 far 0 100 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 4450 from cnoeabs.peaks (1.09, 1.84, 29.30 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.92: QG2 THR 13 + HB2 GLU 22 OK 92 92 100 100 2.6-4.8 4453/1.8=76...(8) HG3 LYS 14 - HB2 GLU 22 far 5 97 5 - 5.1-11.8 Violated in 1 structures by 0.00 A. Peak 4451 from cnoeabs.peaks (0.88, 1.84, 29.30 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 76 + HB2 GLU 22 OK 99 100 100 99 3.1-4.2 4461/3.0=51...(13) HD3 LYS 26 - HB2 GLU 22 far 5 92 5 - 4.0-6.2 QD1 LEU 85 - HB2 GLU 22 far 0 99 0 - 7.0-18.9 QD1 LEU 87 - HB2 GLU 22 far 0 97 0 - 7.4-19.8 QB ALA 75 - HB2 GLU 22 far 0 93 0 - 8.0-8.9 QD2 LEU 30 - HB2 GLU 22 far 0 93 0 - 8.7-9.7 Violated in 1 structures by 0.02 A. Peak 4452 from cnoeabs.peaks (0.73, 1.84, 29.30 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 76 + HB2 GLU 22 OK 90 90 100 100 4.0-4.9 2.1/4451=91, 5772/3.0=75...(12) HG2 LYS 26 + HB2 GLU 22 OK 38 90 45 93 4.8-6.0 ~4459=40, ~6119=33...(10) QD1 LEU 12 - HB2 GLU 22 far 0 93 0 - 5.4-8.3 QG1 VAL 20 - HB2 GLU 22 far 0 93 0 - 6.0-7.6 QG2 VAL 20 - HB2 GLU 22 far 0 100 0 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 4453 from cnoeabs.peaks (1.08, 1.94, 29.30 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.82: QG2 THR 13 + HB3 GLU 22 OK 82 83 100 100 3.4-4.7 4450/1.8=82...(8) HG3 LYS 14 - HB3 GLU 22 far 5 90 5 - 4.5-12.0 HG3 LYS 14 - HB2 GLU 77 far 4 72 5 - 4.6-14.8 QG2 THR 13 - HB2 GLU 77 far 0 65 0 - 5.7-9.2 Violated in 0 structures by 0.00 A. Peak 4454 from cnoeabs.peaks (0.88, 1.94, 29.30 ppm; 4.20 A increased from 3.95 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 76 + HB3 GLU 22 OK 100 100 100 100 4.0-4.2 4451/1.8=84, 4461/3.0=63...(12) HD3 LYS 26 + HB3 GLU 22 OK 37 83 60 75 4.2-5.6 ~4459=24, ~4464=20...(8) QD1 LEU 85 - HB2 GLU 77 far 0 78 0 - 5.6-13.7 QD1 LEU 87 - HB3 GLU 22 far 0 92 0 - 5.9-19.7 HD2 LYS 26 - HB3 GLU 22 far 0 63 0 - 5.9-7.3 QD1 LEU 87 - HB2 GLU 77 far 0 74 0 - 6.3-18.8 QD1 LEU 76 - HB2 GLU 77 far 0 85 0 - 6.4-7.0 QB ALA 75 - HB2 GLU 77 far 0 81 0 - 6.4-7.4 QD1 LEU 85 - HB3 GLU 22 far 0 96 0 - 7.2-18.7 QB ALA 75 - HB3 GLU 22 far 0 98 0 - 8.8-9.3 QD2 LEU 30 - HB3 GLU 22 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4455 from cnoeabs.peaks (0.72, 1.94, 29.30 ppm; 4.84 A increased from 4.56 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 76 + HB3 GLU 22 OK 99 99 100 100 4.4-4.8 5772/3.0=86, ~4451=71...(11) HG2 LYS 26 + HB3 GLU 22 OK 58 68 90 94 4.6-6.0 ~4459=43, ~6119=36...(10) QD1 LEU 12 - HB3 GLU 22 far 0 73 0 - 5.7-8.7 QG1 VAL 20 - HB3 GLU 22 far 0 73 0 - 6.4-7.4 QD2 LEU 76 - HB2 GLU 77 far 0 84 0 - 6.8-7.3 QG2 VAL 20 - HB3 GLU 22 far 0 99 0 - 7.0-8.2 QD1 LEU 79 - HB2 GLU 77 far 0 74 0 - 8.1-8.7 QG1 VAL 50 - HB2 GLU 77 far 0 54 0 - 8.5-9.7 QG1 VAL 50 - HB3 GLU 22 far 0 71 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4456 from cnoeabs.peaks (3.98, 2.07, 36.01 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 19 + HG2 GLU 22 OK 99 99 100 100 3.4-4.6 4144/3.0=78, 1029/75=78...(8) HA GLU 25 - HG2 GLU 22 far 0 99 0 - 6.8-7.4 HA ALA 72 - HG2 GLU 22 far 0 87 0 - 7.9-9.0 HA3 GLY 16 - HG2 GLU 22 far 0 99 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 4457 from cnoeabs.peaks (3.99, 2.12, 36.01 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 19 + HG3 GLU 22 OK 100 100 100 100 1.8-3.1 4144/3.0=83, 4146/3.0=81...(9) HA ALA 72 - HG3 GLU 22 far 0 60 0 - 7.0-7.4 HA GLU 25 - HG3 GLU 22 far 0 87 0 - 7.7-8.2 HA3 GLY 16 - HG3 GLU 22 far 0 87 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (1.51, 2.12, 36.01 ppm; 4.99 A increased from 4.70 A): 2 out of 7 assignments used, quality = 0.96: HB3 LYS 26 + HG3 GLU 22 OK 85 97 90 98 4.7-6.1 6119/1.8=80, 2.9/4459=63...(6) QB ALA 72 + HG3 GLU 22 OK 71 93 100 76 4.2-5.0 4363/4457=40, 4467/76=37...(5) HD3 LYS 17 - HG3 GLU 22 far 5 100 5 - 4.7-8.6 HD2 LYS 17 - HG3 GLU 22 far 0 100 0 - 6.5-8.5 HB2 LEU 85 - HG3 GLU 22 far 0 99 0 - 8.4-23.5 QB ALA 71 - HG3 GLU 22 far 0 95 0 - 9.0-9.7 HG3 ARG 27 - HG3 GLU 22 far 0 97 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4459 from cnoeabs.peaks (1.21, 2.12, 36.01 ppm; 5.26 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 26 + HG3 GLU 22 OK 99 99 100 100 3.0-4.5 6114/4462=76, 6161=61...(10) HG2 LYS 17 - HG3 GLU 22 far 3 65 5 - 5.3-9.2 QG2 THR 83 - HG3 GLU 22 lone 1 100 25 2 4.9-13.2 HG2 LYS 14 - HG3 GLU 22 far 0 97 0 - 6.4-11.6 Violated in 0 structures by 0.00 A. Peak 4460 from cnoeabs.peaks (1.10, 2.12, 36.01 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 13 + HG3 GLU 22 OK 100 100 100 100 3.4-4.3 4463/1.8=78...(7) HG3 LYS 14 - HG3 GLU 22 far 0 100 0 - 5.7-12.0 Violated in 0 structures by 0.00 A. Peak 4461 from cnoeabs.peaks (0.87, 2.12, 36.01 ppm; 4.05 A): 1 out of 9 assignments used, quality = 0.98: QD1 LEU 76 + HG3 GLU 22 OK 98 99 100 100 1.8-1.9 2.1/4462=69, 4451/3.0=59...(13) HD3 LYS 26 - HG3 GLU 22 poor 18 71 25 - 4.5-5.6 HD2 LYS 26 - HG3 GLU 22 far 0 76 0 - 5.6-6.9 QD1 LEU 85 - HG3 GLU 22 far 0 89 0 - 6.3-17.5 QB ALA 75 - HG3 GLU 22 far 0 100 0 - 6.5-6.9 QD2 LEU 30 - HG3 GLU 22 far 0 100 0 - 7.3-8.3 QD1 LEU 87 - HG3 GLU 22 far 0 83 0 - 7.6-18.4 QD2 LEU 87 - HG3 GLU 22 far 0 60 0 - 8.3-20.7 HB3 LEU 30 - HG3 GLU 22 far 0 71 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 4462 from cnoeabs.peaks (0.70, 2.12, 36.01 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 76 + HG3 GLU 22 OK 97 97 100 100 2.1-3.1 5772/1.8=87, 2.1/4461=75...(13) QG2 VAL 20 - HG3 GLU 22 far 0 73 0 - 6.2-7.3 QG1 VAL 50 - HG3 GLU 22 far 0 98 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 4463 from cnoeabs.peaks (1.10, 2.07, 36.01 ppm; 5.14 A increased from 4.84 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 13 + HG2 GLU 22 OK 100 100 100 100 4.4-5.0 6153=83, 4460/1.8=82...(7) HG3 LYS 14 - HG2 GLU 22 far 5 100 5 - 5.6-12.2 Violated in 0 structures by 0.00 A. Peak 4464 from cnoeabs.peaks (0.86, 2.07, 36.01 ppm; 4.08 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 76 + HG2 GLU 22 OK 85 85 100 100 2.4-3.3 2.1/5772=74, 4461/1.8=71...(10) HD2 LYS 26 + HG2 GLU 22 OK 76 96 90 89 4.2-5.2 3.6/6119=40, ~4459=30...(10) QD1 LEU 85 - HG2 GLU 22 far 0 63 0 - 5.7-17.8 QD2 LEU 73 - HG2 GLU 22 far 0 78 0 - 5.8-8.2 QD2 LEU 85 - HG2 GLU 22 far 0 71 0 - 6.1-19.3 QB ALA 75 - HG2 GLU 22 far 0 99 0 - 6.9-7.8 QD2 LEU 87 - HG2 GLU 22 far 0 87 0 - 6.9-20.6 QD2 LEU 30 - HG2 GLU 22 far 0 99 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 4465 from cnoeabs.peaks (0.70, 2.07, 36.01 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 76 + HG2 GLU 22 OK 97 97 100 100 2.0-2.8 5772=88, 4462/1.8=74...(15) QG2 VAL 20 - HG2 GLU 22 far 0 73 0 - 7.5-8.5 QG1 VAL 50 - HG2 GLU 22 far 0 98 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 4469 from cnoeabs.peaks (0.72, 2.02, 40.48 ppm; 4.09 A): 3 out of 12 assignments used, quality = 1.00: QD2 LEU 76 + HB2 LEU 23 OK 99 99 100 100 3.9-4.4 5773/1.8=88, 2.1/4476=64...(12) QG2 VAL 20 + HE3 LYS 68 OK 35 35 100 99 2.3-3.8 4399/1.8=69, ~4395=54...(14) QG1 VAL 20 + HE3 LYS 68 OK 21 22 100 94 2.5-3.8 4395/1.8=62, ~4399=46...(9) QG1 VAL 20 - HB2 LEU 23 far 0 73 0 - 4.9-5.1 QG1 VAL 50 - HB2 LEU 23 far 0 71 0 - 4.9-5.3 QG2 VAL 20 - HB2 LEU 23 far 0 99 0 - 5.0-5.1 HG2 LYS 26 - HB2 LEU 23 far 0 68 0 - 5.2-6.0 QG1 VAL 50 - HE3 LYS 68 far 0 21 0 - 6.4-7.9 HG3 LYS 64 - HE3 LYS 68 far 0 30 0 - 7.4-8.3 QD1 LEU 79 - HB2 LEU 23 far 0 92 0 - 7.6-8.0 QD1 LEU 12 - HB2 LEU 23 far 0 73 0 - 8.7-11.4 QD1 LEU 12 - HE3 LYS 68 far 0 22 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 4470 from cnoeabs.peaks (0.71, 1.26, 40.48 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 76 + HB3 LEU 23 OK 100 100 100 100 2.6-3.2 5773=97, 2.1/4477=63...(13) QG1 VAL 50 - HB3 LEU 23 far 0 85 0 - 5.1-5.5 QG2 VAL 20 - HB3 LEU 23 far 0 93 0 - 5.7-5.9 QD1 LEU 79 - HB3 LEU 23 far 0 81 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 4471 from cnoeabs.peaks (1.48, 1.26, 40.48 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.96: QB ALA 72 + HB3 LEU 23 OK 95 95 100 100 2.4-2.8 5672=94, 6102/1.8=88...(14) HB3 LEU 76 + HB3 LEU 23 OK 26 87 30 99 4.7-5.1 3.1/5773=72, 3.0/4477=57...(10) HG LEU 79 - HB3 LEU 23 far 0 100 0 - 7.7-8.1 HD3 LYS 17 - HB3 LEU 23 far 0 60 0 - 7.8-11.3 HD2 LYS 17 - HB3 LEU 23 far 0 60 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 4472 from cnoeabs.peaks (1.49, 2.02, 40.48 ppm; 4.25 A): 1 out of 9 assignments used, quality = 1.00: QB ALA 72 + HB2 LEU 23 OK 100 100 100 100 2.4-2.7 6102=99, 5672/1.8=89...(15) HB3 LYS 26 - HB2 LEU 23 far 0 65 0 - 5.3-5.7 QB ALA 72 - HE3 LYS 68 far 0 37 0 - 5.3-6.6 HB3 LEU 76 - HB2 LEU 23 far 0 60 0 - 6.5-6.9 QB ALA 71 - HB2 LEU 23 far 0 60 0 - 6.9-7.1 HG3 ARG 27 - HB2 LEU 23 far 0 65 0 - 7.9-8.5 HD3 LYS 17 - HB2 LEU 23 far 0 87 0 - 8.1-11.1 HG LEU 79 - HB2 LEU 23 far 0 90 0 - 8.8-9.2 HD2 LYS 17 - HB2 LEU 23 far 0 87 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4476 from cnoeabs.peaks (1.81, 2.02, 40.48 ppm; 4.40 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 76 + HB2 LEU 23 OK 100 100 100 100 3.7-4.1 4477/1.8=72, ~5773=64...(12) HB2 MET 48 - HE3 LYS 68 far 0 30 0 - 5.1-6.3 HB2 LYS 65 - HE3 LYS 68 far 0 24 0 - 6.9-8.8 HB3 GLU 33 - HE3 LYS 68 far 0 37 0 - 8.2-10.2 HB2 LYS 31 - HE3 LYS 68 far 0 23 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 4477 from cnoeabs.peaks (1.81, 1.26, 40.48 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 76 + HB3 LEU 23 OK 100 100 100 100 2.0-2.4 6171=97, 2.1/5773=92...(13) Violated in 0 structures by 0.00 A. Peak 4478 from cnoeabs.peaks (1.49, 0.91, 26.04 ppm; 3.25 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 72 + QD2 LEU 23 OK 100 100 100 100 1.8-1.9 2.1/5768=67, 5673=57...(18) QB ALA 71 - QD2 LEU 23 far 0 60 0 - 4.6-4.8 HB3 LYS 26 - QD2 LEU 23 far 0 65 0 - 5.2-5.5 HB3 LEU 76 - QD2 LEU 23 far 0 60 0 - 5.5-6.0 HG3 ARG 27 - QD2 LEU 23 far 0 65 0 - 5.6-6.4 HG LEU 79 - QD2 LEU 23 far 0 90 0 - 5.7-6.3 HD3 LYS 17 - QD2 LEU 23 far 0 87 0 - 8.9-11.5 HB2 LYS 56 - QD2 LEU 23 far 0 97 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 4479 from cnoeabs.peaks (1.79, 0.79, 22.27 ppm; 3.39 A): 2 out of 10 assignments used, quality = 0.94: HG LEU 76 + QD1 LEU 23 OK 79 83 100 95 1.8-1.9 4704/4483=32...(12) HB2 ARG 27 + QD1 LEU 23 OK 71 96 100 74 2.8-3.3 5901/4483=22...(10) QB ALA 74 - QD1 LEU 23 far 0 96 0 - 5.6-5.8 HD3 LYS 78 - QD1 LEU 23 far 0 100 0 - 7.6-8.5 HG2 GLU 51 - QD1 LEU 23 far 0 83 0 - 7.8-8.2 HB3 ARG 28 - QD1 LEU 23 far 0 81 0 - 8.0-8.8 HB2 ARG 28 - QD1 LEU 23 far 0 100 0 - 8.3-9.3 HG3 GLU 51 - QD1 LEU 23 far 0 81 0 - 8.4-8.7 QE MET 11 - QD1 LEU 23 far 0 85 0 - 8.6-10.6 HB2 LYS 31 - QD1 LEU 23 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 4480 from cnoeabs.peaks (0.25, 0.91, 26.04 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + QD2 LEU 23 OK 97 97 100 99 1.9-2.3 2.1/5024=60, 4481/2.1=56...(13) Violated in 0 structures by 0.00 A. Peak 4481 from cnoeabs.peaks (0.26, 0.79, 22.27 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 50 + QD1 LEU 23 OK 94 100 100 94 4.0-4.4 4480/2.1=78, ~5024=45...(8) Violated in 0 structures by 0.00 A. Peak 4482 from cnoeabs.peaks (8.55, 0.79, 22.27 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.91: H LEU 76 + QD1 LEU 23 OK 91 100 100 91 3.0-3.2 869/6172=44, 3.0/1614=39...(5) H LEU 73 - QD1 LEU 23 far 0 60 0 - 5.3-5.7 H ASP 82 - QD1 LEU 23 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 4483 from cnoeabs.peaks (7.20, 0.79, 22.27 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 80 + QD1 LEU 23 OK 97 100 100 97 3.0-3.4 4708=70, 2.2/5874=67...(9) QE PHE 57 - QD1 LEU 23 far 0 97 0 - 4.9-5.3 H LYS 78 - QD1 LEU 23 far 0 100 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 4505 from cnoeabs.peaks (2.90, 3.97, 57.78 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.79: HB2 ASN 24 + HA GLU 25 OK 79 83 100 95 4.0-4.1 86/3.0=72, ~87=60, ~3860=53 Violated in 0 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (0.76, 2.10, 29.47 ppm; 6.20 A increased from 6.01 A): 2 out of 9 assignments used, quality = 0.84: HG2 LYS 26 + HB3 GLU 25 OK 71 89 85 94 4.5-6.9 607/3863=82...(5) QD1 LEU 73 + HB3 GLU 77 OK 45 57 80 100 5.4-6.9 5802/3.0=99, 6104/3.0=87...(8) QD1 LEU 30 - HB3 GLU 25 far 0 100 0 - 6.8-7.1 QD1 LEU 23 - HB3 GLU 77 far 0 40 0 - 7.3-8.0 QD1 LEU 23 - HB3 GLU 25 far 0 76 0 - 7.4-8.0 QD2 LEU 79 - HB3 GLU 77 far 0 45 0 - 7.5-8.0 QG1 VAL 20 - HB3 GLU 25 far 0 85 0 - 8.8-9.4 QD1 LEU 79 - HB3 GLU 77 far 0 32 0 - 8.9-9.1 HG2 LYS 26 - HB3 GLU 77 far 0 49 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (0.86, 2.07, 29.43 ppm; 5.78 A increased from 5.44 A): 2 out of 12 assignments used, quality = 0.88: QD2 LEU 73 + HB3 GLU 77 OK 78 78 100 100 3.4-5.8 ~5802=72, ~6103=69...(8) HD2 LYS 26 + HB3 GLU 25 OK 45 56 95 85 4.3-6.4 609/4.6=74, ~4529=28 QD1 LEU 76 - HB3 GLU 77 poor 20 85 25 93 5.8-6.9 4080/3269=71, ~5803=45...(6) QD2 LEU 85 - HB3 GLU 77 poor 18 71 25 - 3.0-14.3 QD2 LEU 87 - HB3 GLU 77 far 13 87 15 - 5.5-18.8 QD1 LEU 85 - HB3 GLU 77 poor 13 63 20 - 4.5-12.8 QD2 LEU 87 - HB3 GLU 25 poor 10 48 20 - 5.6-24.7 QD2 LEU 85 - HB3 GLU 25 far 0 37 0 - 6.4-23.3 QB ALA 75 - HB3 GLU 77 far 0 99 0 - 7.1-7.6 QD1 LEU 85 - HB3 GLU 25 far 0 32 0 - 7.2-21.8 QD1 LEU 76 - HB3 GLU 25 far 0 46 0 - 7.5-8.1 QD2 LEU 30 - HB3 GLU 25 far 0 60 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 4512 from cnoeabs.peaks (8.17, 3.97, 57.78 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.96: H ARG 27 + HA GLU 25 OK 96 97 100 99 4.4-4.7 96/3.6=90, 4487/3.0=82, 4555=56 Violated in 0 structures by 0.00 A. Peak 4514 from cnoeabs.peaks (7.03, 1.31, 33.48 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 80 + HB2 LYS 26 OK 100 100 100 100 2.3-2.7 4723=99, 2.2/4738=85...(8) Violated in 0 structures by 0.00 A. Peak 4515 from cnoeabs.peaks (6.92, 1.31, 33.48 ppm; 5.27 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 80 + HB2 LYS 26 OK 100 100 100 100 3.2-4.0 2.2/4723=97, 4738=94...(9) Violated in 0 structures by 0.00 A. Peak 4516 from cnoeabs.peaks (7.03, 1.52, 33.48 ppm; 5.60 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 80 + HB3 LYS 26 OK 100 100 100 100 1.9-2.3 4723/1.8=100...(12) Violated in 0 structures by 0.00 A. Peak 4517 from cnoeabs.peaks (7.02, 0.75, 23.98 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 80 + HG2 LYS 26 OK 99 99 100 100 3.2-4.4 4723/2.9=99, 4719/3.9=82...(10) HD2 HIS 10 - QD1 LEU 73 far 0 32 0 - 7.1-11.0 QE PHE 80 - QD1 LEU 73 far 0 40 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 4520 from cnoeabs.peaks (2.01, 4.10, 56.05 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.91: HB2 GLU 25 + HA LYS 26 OK 91 92 100 99 4.0-5.4 92/3.0=86, ~3863=66...(6) HB2 LEU 23 - HA LYS 26 far 0 99 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (3.93, 1.31, 33.48 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 23 + HB2 LYS 26 OK 100 100 100 100 4.0-4.3 6159=99, 3190/2.9=80...(12) HA LEU 76 - HB2 LYS 26 far 0 93 0 - 5.6-5.8 HA LEU 73 - HB2 LYS 26 far 0 93 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 4522 from cnoeabs.peaks (3.94, 1.52, 33.48 ppm; 4.94 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 23 + HB3 LYS 26 OK 97 97 100 100 2.5-2.9 6159/1.8=85, 4526/606=85...(15) HA LEU 76 + HB3 LYS 26 OK 94 100 100 94 5.1-5.4 3221/6185=87...(3) HA GLU 25 - HB3 LYS 26 far 0 57 0 - 5.9-6.0 HA ALA 72 - HB3 LYS 26 far 0 85 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 4523 from cnoeabs.peaks (3.94, 1.21, 23.98 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 23 + HG3 LYS 26 OK 99 100 100 100 2.4-3.0 4526/608=67, 6159/2.9=60...(13) HA LEU 76 - HG3 LYS 26 far 15 100 15 - 4.9-6.5 HA LEU 73 - HG2 LYS 14 far 0 72 0 - 7.5-12.6 HA LEU 73 - HG3 LYS 26 far 0 73 0 - 7.6-8.8 HA ALA 72 - HG3 LYS 26 far 0 71 0 - 8.5-9.1 HA LEU 76 - HG2 LYS 14 far 0 99 0 - 9.1-13.6 HA LEU 23 - HG2 LYS 14 far 0 99 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 4524 from cnoeabs.peaks (3.94, 0.85, 27.68 ppm; 5.31 A increased from 4.99 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 23 + HD2 LYS 26 OK 100 100 100 100 5.0-5.2 4525/1.8=85, 4523/3.0=84...(9) HA LEU 76 - HD2 LYS 26 far 0 100 0 - 6.8-7.7 Violated in 0 structures by 0.00 A. Peak 4525 from cnoeabs.peaks (3.94, 0.90, 27.68 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 23 + HD3 LYS 26 OK 100 100 100 100 4.5-5.0 4523/3.0=80, 4526/610=80...(12) HA LEU 76 - HD3 LYS 26 far 0 100 0 - 7.4-7.8 HA LEU 73 - HD3 LYS 26 far 0 73 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 4528 from cnoeabs.peaks (2.08, 2.52, 42.02 ppm; 4.33 A): 2 out of 7 assignments used, quality = 0.87: HG2 GLU 22 + HE2 LYS 26 OK 66 90 100 74 3.1-4.5 6119/4.9=31, 4464/3.0=29...(6) HG2 GLU 22 + HE3 LYS 26 OK 61 90 95 71 2.5-5.5 6119/4.9=31, 4464/3.0=29...(6) HB3 GLU 25 - HE3 LYS 26 far 0 96 0 - 6.2-7.7 HB3 GLU 25 - HE2 LYS 26 far 0 95 0 - 6.7-8.1 QE MET 21 - HE3 LYS 26 far 0 65 0 - 9.2-11.5 HB2 MET 21 - HE3 LYS 26 far 0 71 0 - 9.3-11.7 HB3 GLU 77 - HE2 LYS 26 far 0 90 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4529 from cnoeabs.peaks (1.98, 2.52, 42.02 ppm; 6.20 A increased from 5.39 A): 2 out of 11 assignments used, quality = 0.79: HB2 GLU 25 + HE3 LYS 26 OK 59 89 100 66 5.4-6.2 92/6.9=50, ~4507=20, 4520/6.6=13 HB2 GLU 25 + HE2 LYS 26 OK 50 88 85 66 5.9-7.1 92/6.9=50, ~4507=20, 4520/6.6=13 HG2 PRO 84 - HE3 LYS 26 far 0 83 0 - 7.1-17.8 HG3 PRO 84 - HE3 LYS 26 far 0 65 0 - 7.4-17.5 HB3 PRO 19 - HE2 LYS 26 far 0 98 0 - 7.6-9.1 HB3 PRO 19 - HE3 LYS 26 far 0 99 0 - 7.8-10.3 HB2 PRO 19 - HE2 LYS 26 far 0 100 0 - 8.1-9.6 HG2 PRO 84 - HE2 LYS 26 far 0 82 0 - 8.2-17.3 HG3 PRO 84 - HE2 LYS 26 far 0 65 0 - 8.4-17.0 HB2 PRO 19 - HE3 LYS 26 far 0 100 0 - 8.4-10.7 HB2 GLU 77 - HE2 LYS 26 far 0 88 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4531 from cnoeabs.peaks (3.18, 2.52, 42.02 ppm; 4.74 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 80 + HE2 LYS 26 OK 100 100 100 100 3.7-4.6 1.8/5889=85, 5884=80...(11) HB2 PHE 80 + HE3 LYS 26 OK 25 100 25 98 5.0-6.1 5884/1.8=65, ~5889=64...(9) HD3 PRO 81 - HE2 LYS 26 far 0 80 0 - 8.0-8.7 HD3 PRO 81 - HE3 LYS 26 far 0 81 0 - 8.5-10.3 HD2 ARG 27 - HE2 LYS 26 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4532 from cnoeabs.peaks (3.93, 2.52, 42.02 ppm; 5.35 A increased from 4.76 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 23 + HE2 LYS 26 OK 100 100 100 100 4.3-5.2 3190/3.9=75, 4523/3.9=69...(10) HA LEU 76 + HE2 LYS 26 OK 91 93 100 98 4.7-5.8 6111/5889=57...(6) HA LEU 23 + HE3 LYS 26 OK 75 99 75 100 5.0-6.2 3190/3.9=75, 4523/3.9=69...(9) HA LEU 76 - HE3 LYS 26 far 0 93 0 - 6.1-7.5 HA LEU 73 - HE2 LYS 26 far 0 93 0 - 7.6-9.2 HA LEU 73 - HE3 LYS 26 far 0 93 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 4533 from cnoeabs.peaks (7.20, 2.52, 42.02 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 80 + HE2 LYS 26 OK 100 100 100 100 2.6-3.8 2.5/5889=66, 2.2/4719=62...(13) QD PHE 80 + HE3 LYS 26 OK 64 100 65 99 4.1-5.2 ~5889=48, ~4719=46...(12) H LYS 78 - HE2 LYS 26 far 0 100 0 - 8.6-9.9 H LYS 78 - HE3 LYS 26 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4534 from cnoeabs.peaks (9.14, 1.42, 26.70 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.98: HE ARG 27 + HG2 ARG 27 OK 98 98 100 100 2.9-3.6 3.9=100 H ASP 53 - HG2 ARG 27 far 0 97 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 4535 from cnoeabs.peaks (9.14, 3.18, 42.18 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 27 + HD2 ARG 27 OK 98 98 100 100 2.3-2.7 2.9=100 H ASP 53 + HD2 ARG 27 OK 79 97 100 81 3.4-4.2 230/5124=48...(7) Violated in 0 structures by 0.00 A. Peak 4536 from cnoeabs.peaks (9.14, 1.52, 26.70 ppm; 5.13 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 27 + HG3 ARG 27 OK 100 100 100 100 2.3-3.0 3.9=100 H ASP 53 + HG3 ARG 27 OK 86 90 100 95 4.4-5.2 4.3/6076=72, 4535/3.0=38...(5) Violated in 0 structures by 0.00 A. Peak 4537 from cnoeabs.peaks (9.14, 3.59, 42.18 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 27 + HD3 ARG 27 OK 100 100 100 100 2.8-2.9 2.9=100 H ASP 53 - HD3 ARG 27 far 0 90 0 - 5.2-5.9 Violated in 0 structures by 0.00 A. Peak 4538 from cnoeabs.peaks (6.91, 3.59, 42.18 ppm; 5.76 A): 1 out of 2 assignments used, quality = 0.81: HZ PHE 80 + HD3 ARG 27 OK 81 81 100 100 4.3-4.9 4743/3.0=77...(14) HD22 ASN 90 - HD3 ARG 27 far 0 87 0 - 6.8-32.2 Violated in 0 structures by 0.00 A. Peak 4539 from cnoeabs.peaks (6.81, 3.59, 42.18 ppm; 5.84 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 55 - HD3 ARG 27 far 0 93 0 - 7.8-9.6 Violated in 20 structures by 2.80 A. Peak 4541 from cnoeabs.peaks (7.04, 1.42, 26.70 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 80 + HG2 ARG 27 OK 98 98 100 100 3.4-3.8 2.2/4542=89, 4722=80...(15) Violated in 0 structures by 0.00 A. Peak 4542 from cnoeabs.peaks (6.92, 1.42, 26.70 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 80 + HG2 ARG 27 OK 100 100 100 100 2.0-2.6 4743=89, 2.2/4722=70...(14) HZ PHE 57 - HG2 ARG 27 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 4543 from cnoeabs.peaks (0.76, 1.77, 32.72 ppm; 3.83 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 30 + HB2 ARG 27 OK 100 100 100 100 2.8-3.4 4584=99, 2.1/4546=65...(19) QD1 LEU 23 + HB2 ARG 27 OK 62 76 100 82 2.8-3.3 4479=34, 4544/1.8=26...(10) QD1 LEU 79 + HB2 ARG 27 OK 29 63 85 54 4.1-4.8 6177/2.9=29...(6) HG2 LYS 26 - HB2 ARG 27 far 0 89 0 - 5.5-5.8 QD2 LEU 79 - HB2 ARG 27 far 0 83 0 - 6.8-7.4 QG1 VAL 20 - HB2 ARG 27 far 0 85 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 4544 from cnoeabs.peaks (0.78, 1.70, 32.72 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 30 + HB3 ARG 27 OK 99 99 100 100 3.0-3.3 4584/1.8=76, 2.1/4545=67...(14) QD1 LEU 23 + HB3 ARG 27 OK 62 96 95 68 3.9-4.5 4479/1.8=39, 4548/2.9=14...(7) HG2 LYS 26 - HB3 ARG 27 far 0 63 0 - 7.0-7.5 QD2 LEU 79 - HB3 ARG 27 far 0 98 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 4545 from cnoeabs.peaks (0.88, 1.70, 32.72 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.93: QD2 LEU 30 + HB3 ARG 27 OK 93 93 100 100 1.9-2.1 4546/1.8=75, ~4584=52...(17) HB3 LEU 30 - HB3 ARG 27 far 0 92 0 - 5.1-5.8 QB ALA 75 - HB3 ARG 27 far 0 93 0 - 5.4-6.2 QD1 LEU 76 - HB3 ARG 27 far 0 100 0 - 7.6-8.1 QD1 LEU 85 - HB3 ARG 27 far 0 99 0 - 8.0-19.9 HD3 LYS 26 - HB3 ARG 27 far 0 92 0 - 8.5-9.0 QD1 LEU 87 - HB3 ARG 27 far 0 97 0 - 9.3-20.3 Violated in 0 structures by 0.00 A. Peak 4546 from cnoeabs.peaks (0.88, 1.77, 32.72 ppm; 4.05 A): 1 out of 7 assignments used, quality = 0.93: QD2 LEU 30 + HB2 ARG 27 OK 93 93 100 100 2.5-2.9 4545/1.8=76, 2.1/4584=76...(18) QB ALA 75 - HB2 ARG 27 far 0 93 0 - 4.9-5.4 HB3 LEU 30 - HB2 ARG 27 far 0 92 0 - 5.7-6.6 QD1 LEU 76 - HB2 ARG 27 far 0 100 0 - 6.4-6.8 QD1 LEU 85 - HB2 ARG 27 far 0 99 0 - 6.7-18.8 HD3 LYS 26 - HB2 ARG 27 far 0 92 0 - 7.1-7.5 QD1 LEU 87 - HB2 ARG 27 far 0 97 0 - 8.7-19.2 Violated in 0 structures by 0.00 A. Peak 4547 from cnoeabs.peaks (0.94, 1.42, 26.70 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 52 + HG2 ARG 27 OK 100 100 100 100 3.3-3.6 5130=96, 5124/3.0=56...(19) QG2 VAL 52 - HG2 ARG 27 far 0 100 0 - 5.4-5.8 QD2 LEU 23 - HG2 ARG 27 far 0 57 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (0.80, 1.42, 26.70 ppm; 5.00 A increased from 4.45 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 23 + HG2 ARG 27 OK 85 98 100 87 4.6-5.1 5874/4722=59...(6) QD1 LEU 30 + HG2 ARG 27 OK 65 65 100 100 5.0-5.5 4584/2.9=57, ~4545=57...(13) QD2 LEU 79 - HG2 ARG 27 far 0 96 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 4549 from cnoeabs.peaks (0.93, 3.18, 42.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 52 + HD2 ARG 27 OK 96 96 100 100 2.6-3.3 5124=90, 5130/3.0=75...(19) QG2 VAL 52 + HD2 ARG 27 OK 74 99 75 100 4.9-5.4 2.1/5124=76, ~4552=50...(24) QD2 LEU 23 - HD2 ARG 27 far 0 85 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 4550 from cnoeabs.peaks (0.87, 3.18, 42.18 ppm; 4.76 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 30 + HD2 ARG 27 OK 100 100 100 100 3.1-3.2 4553/1.8=65, 4595/2.9=63...(18) QB ALA 75 - HD2 ARG 27 far 0 100 0 - 6.5-7.1 QD2 LEU 87 - HD2 ARG 27 far 0 76 0 - 7.6-23.5 QD1 LEU 85 - HD2 ARG 27 far 0 76 0 - 8.4-20.3 QD1 LEU 87 - HD2 ARG 27 far 0 68 0 - 9.0-21.0 HD2 LYS 26 - HD2 ARG 27 far 0 89 0 - 9.1-9.5 QD1 LEU 76 - HD2 ARG 27 far 0 93 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (0.77, 3.18, 42.18 ppm; 5.27 A increased from 4.96 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 30 + HD2 ARG 27 OK 100 100 100 100 5.0-5.1 2.1/4550=87, 4584/3.5=84...(16) QD1 LEU 23 + HD2 ARG 27 OK 54 87 75 82 5.5-6.0 4479/3.5=37, 4544/3.5=32...(8) QD2 LEU 79 - HD2 ARG 27 far 0 92 0 - 7.0-7.8 HG2 LYS 26 - HD2 ARG 27 far 0 78 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 4552 from cnoeabs.peaks (0.93, 3.59, 42.18 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QG1 VAL 52 + HD3 ARG 27 OK 96 96 100 100 3.8-4.4 5124/1.8=88, 5130/3.0=81...(19) QG2 VAL 52 - HD3 ARG 27 far 0 99 0 - 6.1-6.5 QD2 LEU 23 - HD3 ARG 27 far 0 85 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 4553 from cnoeabs.peaks (0.87, 3.59, 42.18 ppm; 5.35 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 30 + HD3 ARG 27 OK 100 100 100 100 4.2-4.4 4550/1.8=93, 4595/2.9=76...(15) QD2 LEU 87 - HD3 ARG 27 far 0 76 0 - 6.2-24.0 QB ALA 75 - HD3 ARG 27 far 0 100 0 - 7.5-8.0 QD1 LEU 85 - HD3 ARG 27 far 0 76 0 - 7.6-20.4 QD1 LEU 87 - HD3 ARG 27 far 0 68 0 - 7.7-21.5 HD2 LYS 26 - HD3 ARG 27 far 0 89 0 - 8.1-8.7 QD1 LEU 76 - HD3 ARG 27 far 0 93 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 4554 from cnoeabs.peaks (0.74, 3.59, 42.18 ppm; 5.79 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 79 + HD3 ARG 27 OK 99 99 100 99 5.2-5.9 6177/3.0=89...(5) QD1 LEU 30 + HD3 ARG 27 OK 65 65 100 100 5.6-5.7 2.1/4553=88, ~4550=77...(14) QD2 LEU 76 - HD3 ARG 27 far 0 65 0 - 7.4-8.1 HG2 LYS 26 - HD3 ARG 27 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (3.83, 4.41, 55.68 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 29 + HA ARG 28 OK 100 100 100 100 4.4-4.6 4578=100, 3.0/115=94...(15) Violated in 0 structures by 0.00 A. Peak 4560 from cnoeabs.peaks (3.85, 1.79, 30.87 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.97: HA2 GLY 29 + HB2 ARG 28 OK 92 92 100 100 4.3-5.2 4569=92, 1.8/4572=86...(18) HA3 GLY 29 + HB2 ARG 28 OK 67 71 95 100 4.2-5.7 1.8/4569=88, 4572=69...(20) HA2 GLY 29 - HB3 ARG 28 far 4 71 5 - 3.9-6.0 HA3 GLY 29 - HB3 ARG 28 far 3 52 5 - 4.1-6.1 Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (3.85, 1.77, 30.87 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.85: HA2 GLY 29 + HB2 ARG 28 OK 71 71 100 100 4.3-5.2 1.8/4572=86, 4569=74...(18) HA3 GLY 29 + HB2 ARG 28 OK 49 52 95 100 4.2-5.7 1.8/4569=71, 4572=69...(20) HA2 GLY 29 - HB3 ARG 28 far 5 92 5 - 3.9-6.0 HA3 GLY 29 - HB3 ARG 28 far 4 71 5 - 4.1-6.1 Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (3.84, 1.66, 27.04 ppm; 5.00 A increased from 4.70 A): 2 out of 2 assignments used, quality = 0.99: HA2 GLY 29 + HG2 ARG 28 OK 93 98 95 100 3.7-6.2 4569/3.0=73, 4578/3.8=62...(22) HA2 GLY 29 + HG3 ARG 28 OK 88 98 90 100 3.8-6.2 4569/3.0=73, 4578/3.8=62...(22) Violated in 1 structures by 0.00 A. Peak 4564 from cnoeabs.peaks (2.97, 1.66, 27.04 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 4567 from cnoeabs.peaks (6.96, 1.66, 27.04 ppm; 5.58 A): 0 out of 2 assignments used, quality = 0.00: HD22 ASN 24 - HG3 ARG 28 far 0 90 0 - 8.0-11.3 HD22 ASN 24 - HG2 ARG 28 far 0 90 0 - 8.4-11.4 Violated in 20 structures by 3.78 A. Peak 4568 from cnoeabs.peaks (8.12, 4.41, 55.68 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: H LEU 30 + HA ARG 28 OK 98 98 100 100 3.0-4.2 4588=96, 967/115=70...(5) H ALA 89 - HA ARG 28 far 0 96 0 - 9.5-33.0 Violated in 1 structures by 0.00 A. Peak 4569 from cnoeabs.peaks (1.79, 3.83, 46.26 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.95: HB2 ARG 28 + HA2 GLY 29 OK 95 100 95 100 4.3-5.2 3.0/4578=62, 116/3.0=47...(18) HB3 ARG 28 - HA2 GLY 29 far 4 81 5 - 3.9-6.0 HG2 GLU 51 - HA2 GLY 29 far 0 83 0 - 6.1-7.3 HB2 LYS 31 - HA2 GLY 29 far 0 100 0 - 6.8-7.2 HB2 ARG 27 - HA2 GLY 29 far 0 96 0 - 6.9-8.0 HG3 GLU 51 - HA2 GLY 29 far 0 81 0 - 7.8-9.1 Violated in 4 structures by 0.05 A. Peak 4570 from cnoeabs.peaks (1.66, 3.83, 46.26 ppm; 5.05 A increased from 4.75 A): 2 out of 6 assignments used, quality = 0.99: HG2 ARG 28 + HA2 GLY 29 OK 95 100 95 100 3.7-6.2 3.0/4569=75, 3.8/4578=64...(20) HG3 ARG 28 + HA2 GLY 29 OK 90 100 90 100 3.8-6.2 3.0/4569=75, 3.8/4578=64...(20) HB2 LEU 30 - HA2 GLY 29 far 6 63 10 - 5.4-6.3 HB3 GLU 51 - HA2 GLY 29 far 0 83 0 - 7.1-7.8 HD3 LYS 31 - HA2 GLY 29 far 0 97 0 - 8.2-9.5 HD2 LYS 31 - HA2 GLY 29 far 0 99 0 - 9.8-10.7 Violated in 1 structures by 0.00 A. Peak 4571 from cnoeabs.peaks (0.87, 3.83, 46.26 ppm; 5.95 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 30 + HA2 GLY 29 OK 100 100 100 100 3.9-5.3 1911/3.6=94, 4576/3.0=84...(4) HB3 LEU 30 + HA2 GLY 29 OK 64 71 100 91 6.0-6.4 ~4575=55, ~4576=53...(4) QB ALA 75 - HA2 GLY 29 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 4572 from cnoeabs.peaks (1.78, 3.87, 46.26 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.88: HB2 ARG 28 + HA3 GLY 29 OK 88 97 90 100 4.2-5.7 3.0/4577=60, 116/3.0=46...(20) HB3 ARG 28 - HA3 GLY 29 far 5 97 5 - 4.1-6.1 HB2 LYS 31 - HA3 GLY 29 far 0 97 0 - 6.1-7.5 HB2 ARG 27 - HA3 GLY 29 far 0 100 0 - 6.2-8.8 Violated in 3 structures by 0.11 A. Peak 4573 from cnoeabs.peaks (1.67, 3.87, 46.26 ppm; 5.52 A increased from 4.65 A): 3 out of 8 assignments used, quality = 1.00: HG3 ARG 28 + HA3 GLY 29 OK 96 96 100 100 4.5-5.9 3.0/4572=85, 3.8/4577=73...(20) HG2 ARG 28 + HA3 GLY 29 OK 93 93 100 100 4.3-6.0 3.0/4572=85, 3.8/4577=73...(20) HB2 LEU 30 + HA3 GLY 29 OK 83 89 95 99 5.5-6.4 634/3.6=85, 3.1/4574=69...(6) HB3 ARG 27 - HA3 GLY 29 far 7 73 10 - 4.5-7.1 HB3 LYS 31 - HA3 GLY 29 lone 4 68 40 16 5.8-7.2 4605/4574=15 HB3 GLU 51 - HA3 GLY 29 far 0 98 0 - 7.3-7.9 HD3 LYS 31 - HA3 GLY 29 far 0 100 0 - 7.8-8.9 HD2 LYS 31 - HA3 GLY 29 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 4574 from cnoeabs.peaks (0.88, 3.87, 46.26 ppm; 5.53 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 30 + HA3 GLY 29 OK 97 98 100 99 4.3-5.4 1911/3.6=87, 4576/3.0=78...(4) HB3 LEU 30 - HA3 GLY 29 far 4 83 5 - 5.7-6.4 QB ALA 75 - HA3 GLY 29 far 0 98 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4577 from cnoeabs.peaks (4.41, 3.87, 46.26 ppm; 4.78 A increased from 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 28 + HA3 GLY 29 OK 100 100 100 100 4.4-5.0 115/3.0=94, 4559/1.8=80...(15) Violated in 1 structures by 0.01 A. Peak 4578 from cnoeabs.peaks (4.41, 3.83, 46.26 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 28 + HA2 GLY 29 OK 100 100 100 100 4.4-4.6 4559=96, 115/3.0=93...(14) Violated in 0 structures by 0.00 A. Peak 4580 from cnoeabs.peaks (0.25, 4.22, 54.95 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 50 + HA LEU 30 OK 92 92 100 100 3.2-3.4 5003=84, 4586/1912=77...(14) QG2 VAL 50 - HA ASP 53 far 0 74 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 4581 from cnoeabs.peaks (0.25, 1.69, 41.58 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + HB2 LEU 30 OK 97 97 100 100 2.2-3.5 4582/1.8=83, 6039/3.1=74...(13) Violated in 0 structures by 0.00 A. Peak 4582 from cnoeabs.peaks (0.25, 0.90, 41.58 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + HB3 LEU 30 OK 97 97 100 100 2.0-3.2 4581/1.8=68, 6039/3.1=66...(14) Violated in 0 structures by 0.00 A. Peak 4583 from cnoeabs.peaks (0.26, 1.54, 26.06 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + HG LEU 30 OK 100 100 100 100 4.4-4.6 6039/2.1=99, 4586/2.1=93...(10) Violated in 0 structures by 0.00 A. Peak 4584 from cnoeabs.peaks (1.78, 0.77, 26.77 ppm; 3.84 A): 1 out of 12 assignments used, quality = 0.99: HB2 ARG 27 + QD1 LEU 30 OK 99 99 100 100 2.8-3.4 4546/2.1=64, 4543=52...(19) HG LEU 76 - QD1 LEU 30 far 0 71 0 - 5.1-5.4 HB3 ARG 28 - QD1 LEU 30 far 0 90 0 - 5.7-6.2 HB2 ARG 28 - QD1 LEU 30 far 0 100 0 - 5.8-6.5 HB2 LYS 31 - QD1 LEU 30 far 0 100 0 - 6.3-6.8 HG2 GLU 51 - QD1 LEU 30 far 0 71 0 - 6.6-7.2 HG3 GLU 51 - QD1 LEU 30 far 0 68 0 - 7.6-8.2 QB ALA 74 - QD1 LEU 30 far 0 99 0 - 7.7-8.0 HB2 LEU 73 - QD1 LEU 30 far 0 60 0 - 9.0-9.9 HB2 MET 48 - QD1 LEU 30 far 0 97 0 - 9.2-9.7 QE MET 11 - QD1 LEU 30 far 0 93 0 - 9.8-11.9 HD3 LYS 78 - QD1 LEU 30 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 4585 from cnoeabs.peaks (0.25, 0.77, 26.77 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + QD1 LEU 30 OK 97 97 100 100 2.7-3.1 6039=97, 4586/2.1=63...(13) Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (0.25, 0.87, 22.29 ppm; 3.51 A increased from 3.30 A): 1 out of 1 assignment used, quality = 0.91: QG2 VAL 50 + QD2 LEU 30 OK 91 92 100 99 2.8-3.5 4585/2.1=70, 4582/3.1=45...(12) Violated in 0 structures by 0.00 A. Peak 4587 from cnoeabs.peaks (2.14, 0.87, 22.29 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.86: HB VAL 52 + QD2 LEU 30 OK 86 87 100 99 3.5-3.6 4.4/5133=61, ~6200=57...(8) HG3 GLU 22 - QD2 LEU 30 far 0 71 0 - 7.3-8.3 HG2 GLN 55 - QD2 LEU 30 far 0 78 0 - 7.6-8.4 HB3 MET 21 - QD2 LEU 30 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4589 from cnoeabs.peaks (6.67, 1.69, 41.58 ppm; 5.48 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HB2 LEU 30 OK 100 100 100 100 3.4-4.1 4622=100, 4590/1.8=83...(6) Violated in 0 structures by 0.00 A. Peak 4590 from cnoeabs.peaks (6.67, 0.90, 41.58 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HB3 LEU 30 OK 100 100 100 100 3.4-4.3 4619/1.8=98...(7) Violated in 0 structures by 0.00 A. Peak 4591 from cnoeabs.peaks (8.36, 0.77, 26.77 ppm; 5.92 A): 2 out of 4 assignments used, quality = 1.00: H ARG 28 + QD1 LEU 30 OK 99 99 100 100 4.7-5.0 4557/2.1=98, 4558=90...(11) H LEU 23 + QD1 LEU 30 OK 68 68 100 100 4.8-5.0 3.0/6032=83, 5.1/6079=78...(7) H ALA 72 - QD1 LEU 30 far 0 97 0 - 6.8-7.2 H TYR 70 - QD1 LEU 30 far 0 76 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (9.14, 0.77, 26.77 ppm; 5.78 A): 1 out of 3 assignments used, quality = 0.97: H ASP 53 + QD1 LEU 30 OK 97 97 100 100 5.3-6.0 5133/2.1=97, 228/6033=91...(4) HE ARG 27 - QD1 LEU 30 far 0 98 0 - 6.5-6.9 H VAL 50 - QD1 LEU 30 far 0 87 0 - 7.1-7.6 Violated in 3 structures by 0.01 A. Peak 4593 from cnoeabs.peaks (6.66, 0.77, 26.77 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + QD1 LEU 30 OK 100 100 100 100 3.0-3.5 4619/3.1=81...(8) Violated in 0 structures by 0.00 A. Peak 4594 from cnoeabs.peaks (7.02, 0.87, 22.29 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.48: QE PHE 80 + QD2 LEU 30 OK 48 95 100 51 4.5-5.2 4720/4546=26...(3) Violated in 1 structures by 0.00 A. Peak 4595 from cnoeabs.peaks (9.12, 0.87, 22.29 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.86: HE ARG 27 + QD2 LEU 30 OK 86 87 100 99 4.4-5.0 2.9/4550=72, 2.9/4553=62...(7) Violated in 1 structures by 0.00 A. Peak 4597 from cnoeabs.peaks (6.84, 1.79, 34.20 ppm; 6.19 A increased from 5.83 A): 1 out of 1 assignment used, quality = 0.85: QD TYR 32 + HB2 LYS 31 OK 85 85 100 100 5.3-5.9 654/4.1=85, 4603/3.0=84...(7) Violated in 0 structures by 0.00 A. Peak 4598 from cnoeabs.peaks (6.82, 4.60, 54.66 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + HA LYS 31 OK 100 100 100 100 3.1-3.6 4603=100, 654/133=88...(9) QD TYR 32 - HA ASN 24 far 0 57 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (4.23, 1.79, 34.20 ppm; 4.94 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 30 + HB2 LYS 31 OK 99 100 100 99 3.9-4.9 126/3.9=86, 4600/1.8=78...(10) HA ASP 53 - HB2 LYS 31 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 4600 from cnoeabs.peaks (4.22, 1.70, 34.20 ppm; 5.00 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 30 + HB3 LYS 31 OK 99 100 100 99 3.9-4.9 126/3.9=87, 4599/1.8=81...(11) HA ALA 89 - HB2 LYS 17 far 2 34 5 - 5.6-31.0 HA ALA 89 - HB3 LYS 17 far 0 35 0 - 6.8-31.6 HA ASP 53 - HB3 LYS 31 far 0 92 0 - 8.9-10.5 HA LEU 87 - HB2 LYS 17 far 0 51 0 - 9.9-28.6 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (0.88, 1.79, 34.20 ppm; 5.65 A increased from 4.76 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 30 + HB2 LYS 31 OK 92 92 100 100 4.8-5.6 128/3.9=87, 3.0/4599=82...(12) QD2 LEU 30 + HB2 LYS 31 OK 65 93 70 99 5.4-6.3 3896/3.9=79...(9) QB ALA 75 - HB2 LYS 31 far 0 93 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 4604 from cnoeabs.peaks (0.25, 1.79, 34.20 ppm; 5.86 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + HB2 LYS 31 OK 97 97 100 100 3.9-5.0 5045/3.9=84...(11) Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (0.88, 1.70, 34.20 ppm; 5.67 A increased from 4.77 A): 2 out of 13 assignments used, quality = 0.98: QD2 LEU 30 + HB3 LYS 31 OK 88 98 90 99 5.3-6.4 3896/3.9=84...(9) HB3 LEU 30 + HB3 LYS 31 OK 83 83 100 100 4.8-5.6 3.0/4600=81, 128/3.9=78...(11) QD1 LEU 76 - HB3 LYS 17 poor 17 73 45 53 5.7-7.7 6206/6028=34...(3) QD1 LEU 76 - HB2 LYS 17 far 4 71 5 - 6.2-7.8 QD1 LEU 87 - HB3 LYS 17 far 3 62 5 - 5.9-20.8 QD1 LEU 87 - HB2 LYS 17 far 3 60 5 - 6.0-20.3 HD3 LYS 26 - HB3 LYS 17 far 0 54 0 - 6.9-8.7 HD3 LYS 26 - HB2 LYS 17 far 0 52 0 - 7.6-9.3 QD1 LEU 85 - HB2 LYS 17 far 0 64 0 - 8.0-20.2 QB ALA 75 - HB3 LYS 31 far 0 98 0 - 8.3-9.4 QD1 LEU 85 - HB3 LYS 17 far 0 66 0 - 8.7-21.4 HD2 LYS 26 - HB3 LYS 17 far 0 39 0 - 8.7-10.4 HD2 LYS 26 - HB2 LYS 17 far 0 38 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 4610 from cnoeabs.peaks (1.32, 4.95, 56.76 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 50 + HA TYR 32 OK 100 100 100 100 3.3-3.4 4997=89, 2.1/5002=74...(11) HG3 LYS 31 + HA TYR 32 OK 50 71 75 94 3.5-5.1 137/3.0=43, ~136=36...(13) Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (1.81, 4.95, 56.76 ppm; 4.50 A increased from 4.24 A): 2 out of 5 assignments used, quality = 1.00: HB3 GLU 33 + HA TYR 32 OK 99 100 100 99 4.5-4.8 658/143=90, 4641=79...(7) HB2 MET 48 + HA TYR 32 OK 77 90 100 85 4.3-4.5 4606/3.7=56, ~4618=39...(4) HB2 LYS 31 - HA TYR 32 far 0 76 0 - 5.1-5.7 HG2 GLU 51 - HA TYR 32 far 0 100 0 - 8.8-9.0 HG3 GLU 51 - HA TYR 32 far 0 100 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 4612 from cnoeabs.peaks (1.94, 2.51, 39.34 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.99: QE MET 48 + HB2 TYR 32 OK 99 99 100 100 3.9-4.1 4884/1.8=88, 4605/2.5=66...(13) HB2 GLU 33 - HB2 TYR 32 far 0 100 0 - 7.0-7.2 HB VAL 20 - HB2 TYR 32 far 0 100 0 - 7.7-8.4 HG3 GLU 49 - HB2 TYR 32 far 0 97 0 - 8.7-9.3 Violated in 2 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.79, 2.51, 39.34 ppm; 5.64 A increased from 5.30 A): 2 out of 3 assignments used, quality = 1.00: HB2 MET 48 + HB2 TYR 32 OK 100 100 100 100 5.5-5.6 4606/2.5=97...(12) HB3 GLU 33 + HB2 TYR 32 OK 77 81 100 96 6.1-6.2 658/4.7=68, 4641/3.0=67...(4) HB2 LYS 31 - HB2 TYR 32 far 0 99 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 4614 from cnoeabs.peaks (1.35, 2.51, 39.34 ppm; 5.41 A increased from 5.10 A): 2 out of 4 assignments used, quality = 0.96: HG2 LYS 68 + HB2 TYR 32 OK 81 81 100 100 3.6-5.3 1.8/4616=94, ~4611=79...(23) HB VAL 50 + HB2 TYR 32 OK 78 78 100 100 5.4-5.6 4609/2.5=80, ~4613=70...(15) QB ALA 67 - HB2 TYR 32 far 0 73 0 - 7.9-8.2 HB2 LYS 64 - HB2 TYR 32 far 0 92 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4615 from cnoeabs.peaks (1.22, 2.51, 39.34 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 68 + HB2 TYR 32 OK 100 100 100 100 3.4-3.8 3.0/4616=74, ~4611=54...(30) HD3 LYS 68 + HB2 TYR 32 OK 100 100 100 100 4.9-5.2 3.0/4616=74, ~4611=54...(30) QD1 LEU 34 - HB2 TYR 32 far 0 99 0 - 7.8-8.2 HG13 ILE 35 - HB2 TYR 32 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4616 from cnoeabs.peaks (0.79, 2.51, 39.34 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.97: HG3 LYS 68 + HB2 TYR 32 OK 97 97 100 100 3.7-4.5 4611/2.5=88, 4620/1.8=74...(22) QD1 LEU 30 - HB2 TYR 32 far 0 78 0 - 6.7-7.2 QD1 LEU 23 - HB2 TYR 32 far 0 100 0 - 9.3-9.7 QG1 VAL 47 - HB2 TYR 32 far 0 57 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 4617 from cnoeabs.peaks (1.93, 2.86, 39.34 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: QE MET 48 + HB3 TYR 32 OK 100 100 100 100 2.8-3.0 4884=100, 4612/1.8=65...(13) HB2 GLU 33 - HB3 TYR 32 far 0 90 0 - 6.7-6.8 HB VAL 20 - HB3 TYR 32 far 0 97 0 - 7.4-8.0 HG3 GLU 49 - HB3 TYR 32 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 4618 from cnoeabs.peaks (1.73, 2.86, 39.34 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.76: HB3 MET 48 + HB3 TYR 32 OK 76 76 100 100 4.9-5.0 4.0/4884=78, ~4606=68...(12) HB3 LYS 31 - HB3 TYR 32 far 0 63 0 - 7.3-7.6 HB3 LYS 65 - HB3 TYR 32 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 4619 from cnoeabs.peaks (1.23, 2.86, 39.34 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: HD3 LYS 68 + HB3 TYR 32 OK 100 100 100 100 4.1-4.4 3.0/4620=68, 3.0/5564=60...(32) HD2 LYS 68 + HB3 TYR 32 OK 100 100 100 100 2.6-3.0 3.0/4620=68, 3.0/5564=60...(32) QD1 LEU 34 - HB3 TYR 32 far 0 97 0 - 6.7-7.1 HG13 ILE 35 - HB3 TYR 32 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 4620 from cnoeabs.peaks (0.80, 2.86, 39.34 ppm; 4.88 A): 1 out of 6 assignments used, quality = 0.99: HG3 LYS 68 + HB3 TYR 32 OK 99 99 100 100 2.1-2.9 4611/2.5=91, 4616/1.8=84...(23) QD1 LEU 30 - HB3 TYR 32 far 0 65 0 - 7.2-7.6 QG1 VAL 47 - HB3 TYR 32 far 0 71 0 - 8.4-8.7 QG2 ILE 35 - HB3 TYR 32 far 0 65 0 - 8.9-9.1 QD1 LEU 23 - HB3 TYR 32 far 0 98 0 - 9.1-9.6 QD1 LEU 73 - HB3 TYR 32 far 0 81 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4621 from cnoeabs.peaks (1.97, 6.67, 117.44 ppm; 4.98 A): 4 out of 11 assignments used, quality = 1.00: HG2 PRO 19 + QE TYR 32 OK 79 99 95 84 5.3-5.6 4380/5698=64...(5) HB2 PRO 19 + QE TYR 32 OK 77 91 95 90 5.1-5.6 4.9/4405=44...(6) HE3 LYS 68 + QE TYR 32 OK 77 77 100 100 3.7-5.2 1.8/5570=73, 5567/2.2=71...(19) HB VAL 20 + QE TYR 32 OK 65 65 100 100 4.7-5.0 2.1/4408=95, 2.1/4410=85...(8) HB3 PRO 19 - QE TYR 32 far 0 84 0 - 6.8-7.3 HB2 LEU 76 - QE TYR 32 far 0 84 0 - 7.9-8.7 HB3 GLU 22 - QE TYR 32 far 0 77 0 - 8.3-9.3 HB2 GLU 25 - QE TYR 32 far 0 62 0 - 8.3-9.5 HB2 GLU 51 - QE TYR 32 far 0 100 0 - 9.0-9.2 HB2 GLU 33 - QE TYR 32 far 0 77 0 - 9.5-9.6 HB2 GLN 58 - QE TYR 32 far 0 99 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 4622 from cnoeabs.peaks (1.69, 6.67, 117.44 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.98: HB2 LEU 30 + QE TYR 32 OK 98 100 100 98 3.4-4.1 1.8/4590=55, 4589=55...(6) HD3 LYS 31 - QE TYR 32 far 0 88 0 - 6.4-8.6 HB3 LYS 31 - QE TYR 32 far 0 97 0 - 6.6-7.0 HB3 LEU 73 - QE TYR 32 far 0 84 0 - 6.7-7.8 HD2 LYS 31 - QE TYR 32 far 0 84 0 - 7.3-8.8 HB3 ARG 27 - QE TYR 32 far 0 98 0 - 7.5-7.9 HB3 GLU 51 - QE TYR 32 far 0 99 0 - 8.1-8.3 HG3 ARG 28 - QE TYR 32 far 0 62 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 4623 from cnoeabs.peaks (1.50, 6.67, 117.44 ppm; 3.39 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 72 + QE TYR 32 OK 97 97 100 100 1.9-2.2 5698=71, 2.1/4614=44...(17) QB ALA 71 + QE TYR 32 OK 84 86 100 98 3.4-3.7 5638=55, 5637/2.2=46...(12) HB3 LYS 26 - QE TYR 32 far 0 89 0 - 8.1-8.8 HD3 LYS 64 - QE TYR 32 far 0 77 0 - 8.3-11.0 HG3 ARG 27 - QE TYR 32 far 0 89 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4624 from cnoeabs.peaks (1.31, 6.67, 117.44 ppm; 3.95 A): 2 out of 5 assignments used, quality = 0.99: HB VAL 50 + QE TYR 32 OK 96 96 100 100 3.3-3.6 5031=80, 4609/2.2=76...(17) HB3 LYS 68 + QE TYR 32 OK 80 80 100 100 3.5-4.4 3.0/4615=50...(24) HG3 LYS 31 - QE TYR 32 far 0 92 0 - 6.7-7.8 HB2 LYS 26 - QE TYR 32 far 0 99 0 - 9.7-10.3 QB ALA 60 - QE TYR 32 far 0 99 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4625 from cnoeabs.peaks (0.90, 6.67, 117.44 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 30 + QE TYR 32 OK 97 100 100 97 3.4-4.3 1.8/4619=72...(7) QD2 LEU 23 + QE TYR 32 OK 92 92 100 100 3.0-3.6 6201=61, 4478/5698=56...(12) QD1 LEU 76 - QE TYR 32 far 0 86 0 - 5.6-6.1 HD3 LYS 26 - QE TYR 32 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4626 from cnoeabs.peaks (0.73, 6.67, 117.44 ppm; 3.43 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 20 + QE TYR 32 OK 99 100 100 99 2.3-2.7 2.1/4408=56...(18) QG1 VAL 20 + QE TYR 32 OK 81 84 100 97 3.2-3.5 4408=60, 2.1/4410=41...(16) QD2 LEU 76 - QE TYR 32 far 0 96 0 - 6.7-7.4 HG2 LYS 26 - QE TYR 32 far 0 80 0 - 8.3-9.5 QD1 LEU 79 - QE TYR 32 far 0 97 0 - 8.6-9.0 QD1 LEU 12 - QE TYR 32 far 0 84 0 - 8.7-11.3 HG3 LYS 64 - QE TYR 32 far 0 80 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4627 from cnoeabs.peaks (0.25, 6.67, 117.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.91: QG2 VAL 50 + QE TYR 32 OK 91 91 100 100 3.1-3.2 5048=90, 2.1/5036=81...(20) Violated in 0 structures by 0.00 A. Peak 4628 from cnoeabs.peaks (1.32, 6.82, 132.83 ppm; 5.50 A): 3 out of 4 assignments used, quality = 1.00: HB VAL 50 + QD TYR 32 OK 97 97 100 100 3.2-3.4 5030=100, 5031/2.2=97...(18) HB3 LYS 68 + QD TYR 32 OK 61 61 100 100 2.9-3.8 2.9/4611=94, 3.0/5518=91...(33) HG3 LYS 31 + QD TYR 32 OK 59 78 75 100 5.1-6.4 3.7/4598=83, 137/654=75...(8) QB ALA 60 - QD TYR 32 far 0 94 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (0.78, 6.82, 132.83 ppm; 6.11 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 30 + QD TYR 32 OK 95 95 100 100 4.6-5.0 4593/2.2=93...(11) HG3 LYS 68 + QD TYR 32 OK 67 67 100 100 2.1-3.0 1.8/5525=93, 3.7/5567=91...(34) QD1 LEU 23 - QD TYR 32 far 0 94 0 - 6.8-7.2 QD1 LEU 73 - QD TYR 32 far 0 98 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 4630 from cnoeabs.peaks (3.53, 6.67, 117.44 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: HA LYS 68 + QE TYR 32 OK 96 96 100 100 3.8-4.3 5519=93, 4604/2.2=84...(18) Violated in 0 structures by 0.00 A. Peak 4631 from cnoeabs.peaks (3.95, 6.67, 117.44 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 72 + QE TYR 32 OK 97 97 100 100 3.5-3.9 5690=98, 2.1/5698=90...(13) HA ALA 71 - QE TYR 32 far 0 92 0 - 5.9-6.2 HA LEU 23 - QE TYR 32 far 0 80 0 - 6.4-6.9 HA GLU 25 - QE TYR 32 far 0 82 0 - 8.0-8.7 HA LEU 76 - QE TYR 32 far 0 95 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 4634 from cnoeabs.peaks (4.60, 2.51, 39.34 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 31 + HB2 TYR 32 OK 99 100 100 100 4.4-4.5 133/651=92, 4603/2.5=87...(4) HA ASN 24 - HB2 TYR 32 far 0 71 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (8.13, 6.67, 117.44 ppm; 5.38 A): 1 out of 3 assignments used, quality = 1.00: H ALA 71 + QE TYR 32 OK 100 100 100 100 4.8-5.4 337/4599=89, 850/5638=85...(12) H LEU 30 - QE TYR 32 far 14 91 15 - 5.7-6.2 H MET 11 - QE TYR 32 far 0 72 0 - 9.7-15.1 Violated in 1 structures by 0.00 A. Peak 4637 from cnoeabs.peaks (8.35, 6.67, 117.44 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.99: H ALA 72 + QE TYR 32 OK 99 99 100 100 3.2-3.6 5688=90, 2.9/5698=72...(14) H TYR 70 - QE TYR 32 far 0 86 0 - 6.0-6.5 H ARG 28 - QE TYR 32 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 4638 from cnoeabs.peaks (9.14, 6.67, 117.44 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: H VAL 50 - QE TYR 32 far 0 86 0 - 6.0-6.3 H ASP 53 - QE TYR 32 far 0 97 0 - 9.2-9.3 Violated in 20 structures by 1.51 A. Peak 4640 from cnoeabs.peaks (4.95, 1.94, 32.61 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.65: HA LEU 34 + HB2 GLU 33 OK 65 65 100 100 4.6-4.9 3.0/150=95, 4642/3.0=61...(16) HA TYR 32 - HB2 GLU 33 far 0 100 0 - 5.7-5.8 Violated in 4 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (4.95, 1.81, 32.61 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: HA TYR 32 + HB3 GLU 33 OK 99 100 100 100 4.5-4.8 143/658=95, 4643/3.0=64...(7) HA LEU 34 - HB3 GLU 33 far 0 65 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (4.95, 2.22, 35.42 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.65: HA LEU 34 + HG2 GLU 33 OK 65 65 100 100 4.2-5.7 3.0/152=86, 4640/3.0=73...(13) HA TYR 32 - HG2 GLU 33 far 5 100 5 - 5.1-6.2 Violated in 1 structures by 0.02 A. Peak 4643 from cnoeabs.peaks (4.94, 2.06, 35.42 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.98: HA TYR 32 + HG3 GLU 33 OK 98 100 100 98 4.2-4.6 143/660=89, 4641/3.0=67...(6) Violated in 0 structures by 0.00 A. Peak 4650 from cnoeabs.peaks (1.44, 4.63, 54.21 ppm; 4.50 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 34 + HA GLU 33 OK 90 90 100 100 4.4-4.5 664/149=82, 4668=71...(8) HD2 LYS 64 - HA GLU 33 far 0 87 0 - 5.9-8.7 HB3 LYS 64 - HA GLU 33 far 0 100 0 - 8.4-9.3 HB3 LEU 76 - HA ASP 82 far 0 59 0 - 8.5-10.2 Violated in 3 structures by 0.00 A. Peak 4652 from cnoeabs.peaks (1.10, 1.94, 32.61 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 4653 from cnoeabs.peaks (0.66, 1.94, 32.61 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.95: QD1 ILE 35 + HB2 GLU 33 OK 95 100 100 96 3.7-4.0 4658/3.0=48, 4662/3.0=47...(9) Violated in 0 structures by 0.00 A. Peak 4654 from cnoeabs.peaks (0.82, 1.94, 32.61 ppm; 3.55 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 35 - HB2 GLU 33 far 0 100 0 - 5.5-6.1 HG3 LYS 68 - HB2 GLU 33 far 0 81 0 - 7.8-8.0 QG1 VAL 47 - HB2 GLU 33 far 0 100 0 - 7.9-8.3 QG2 VAL 47 - HB2 GLU 33 far 0 89 0 - 9.6-9.9 Violated in 20 structures by 1.97 A. Peak 4655 from cnoeabs.peaks (0.63, 1.81, 32.61 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.77: QD1 ILE 35 + HB3 GLU 33 OK 77 78 100 99 4.2-4.5 4662/3.0=68, 4658/3.0=53...(9) Violated in 0 structures by 0.00 A. Peak 4657 from cnoeabs.peaks (0.82, 2.22, 35.42 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 35 + HG2 GLU 33 OK 100 100 100 100 4.0-4.9 4663/1.8=76, 6080=74...(8) QG1 VAL 47 - HG2 GLU 33 far 0 100 0 - 6.4-7.2 HG3 LYS 68 - HG2 GLU 33 far 0 81 0 - 7.8-8.4 QG2 VAL 47 - HG2 GLU 33 far 0 89 0 - 8.4-9.4 Violated in 1 structures by 0.01 A. Peak 4658 from cnoeabs.peaks (0.65, 2.22, 35.42 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HG2 GLU 33 OK 99 99 100 100 2.2-3.1 4662/1.8=87...(9) Violated in 0 structures by 0.00 A. Peak 4659 from cnoeabs.peaks (1.28, 2.22, 35.42 ppm; 6.05 A increased from 5.69 A): 1 out of 2 assignments used, quality = 0.87: HG3 LYS 31 + HG2 GLU 33 OK 87 87 100 100 4.3-5.8 4664/1.8=95, ~4666=69...(10) HG3 LYS 56 - HG2 GLU 33 far 5 100 5 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 4660 from cnoeabs.peaks (1.43, 2.22, 35.42 ppm; 6.20 A increased from 5.37 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 34 + HG2 GLU 33 OK 95 100 95 100 5.5-7.1 664/152=97, 3.0/4642=88...(5) HG2 LYS 31 + HG2 GLU 33 OK 51 85 60 100 5.0-7.1 1.8/4659=87, ~4664=82...(10) HD2 LYS 64 - HG2 GLU 33 far 0 60 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (1.71, 2.22, 35.42 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: HB3 LYS 31 - HG2 GLU 33 far 0 96 0 - 6.6-8.7 HB3 GLU 51 - HG2 GLU 33 far 0 60 0 - 6.6-8.6 Violated in 20 structures by 2.79 A. Peak 4662 from cnoeabs.peaks (0.64, 2.06, 35.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.96: QD1 ILE 35 + HG3 GLU 33 OK 96 97 100 100 2.0-2.5 4658/1.8=68...(10) Violated in 0 structures by 0.00 A. Peak 4663 from cnoeabs.peaks (0.82, 2.06, 35.42 ppm; 4.86 A increased from 4.32 A): 1 out of 4 assignments used, quality = 0.99: QG2 ILE 35 + HG3 GLU 33 OK 99 100 100 100 4.5-4.8 4657/1.8=82...(7) QG1 VAL 47 - HG3 GLU 33 far 0 100 0 - 6.1-6.6 HG3 LYS 68 - HG3 GLU 33 far 0 90 0 - 6.6-6.8 QG2 VAL 47 - HG3 GLU 33 far 0 78 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 4664 from cnoeabs.peaks (1.29, 2.06, 35.42 ppm; 5.23 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.94: HG3 LYS 31 + HG3 GLU 33 OK 94 95 100 100 4.6-5.3 6034=86, 3.0/4666=72...(11) HG3 LYS 56 - HG3 GLU 33 far 0 99 0 - 6.7-7.3 HB3 LYS 68 - HG3 GLU 33 far 0 99 0 - 9.0-9.5 QB ALA 60 - HG3 GLU 33 far 0 76 0 - 9.7-10.1 Violated in 2 structures by 0.00 A. Peak 4665 from cnoeabs.peaks (1.42, 2.06, 35.42 ppm; 6.20 A increased from 5.05 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 34 + HG3 GLU 33 OK 100 100 100 100 5.7-6.2 664/153=98, 4668/2043=85...(5) HG2 LYS 31 + HG3 GLU 33 OK 93 93 100 100 4.3-6.6 1.8/4664=98, 3.0/4666=90...(9) HD3 LYS 56 - HG3 GLU 33 far 0 60 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 4666 from cnoeabs.peaks (1.69, 2.06, 35.42 ppm; 5.04 A increased from 4.48 A): 1 out of 5 assignments used, quality = 0.81: HD2 LYS 31 + HG3 GLU 33 OK 81 85 100 95 4.9-5.0 3.0/4664=64, ~4659=40...(13) HD3 LYS 31 - HG3 GLU 33 far 0 89 0 - 6.1-6.5 HB3 LYS 31 - HG3 GLU 33 far 0 97 0 - 6.7-7.9 HB3 GLU 51 - HG3 GLU 33 far 0 99 0 - 7.2-7.8 HB2 LEU 30 - HG3 GLU 33 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4667 from cnoeabs.peaks (4.64, 2.00, 41.62 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: HA GLU 33 + HB2 LEU 34 OK 98 99 100 100 4.5-4.7 149/663=96, 4650/1.8=87...(4) HA ASN 63 - HB2 LEU 34 far 0 87 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 4668 from cnoeabs.peaks (4.63, 1.42, 41.62 ppm; 4.87 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 33 + HB3 LEU 34 OK 100 100 100 100 4.4-4.5 149/664=96, 4650=90...(8) HA ASN 63 - HB3 LEU 34 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (2.72, 1.06, 26.57 ppm; 4.46 A increased from 3.96 A): 2 out of 3 assignments used, quality = 0.92: HE2 LYS 64 + QD2 LEU 34 OK 76 85 95 94 2.4-5.4 6091=48, 1.8/6091=37...(10) HE3 LYS 64 + QD2 LEU 34 OK 67 89 80 94 2.7-5.4 1.8/6091=43, 6091=40...(11) HE3 LYS 44 - QD2 LEU 34 far 0 96 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 4670 from cnoeabs.peaks (2.56, 1.06, 26.57 ppm; 5.14 A): 0 out of 2 assignments used, quality = 0.00: HG2 MET 48 - QD2 LEU 34 far 0 63 0 - 6.4-6.6 HB3 PHE 46 - QD2 LEU 34 far 0 99 0 - 6.4-6.8 Violated in 20 structures by 0.73 A. Peak 4671 from cnoeabs.peaks (2.73, 1.22, 25.00 ppm; 4.62 A increased from 3.89 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 64 + QD1 LEU 34 OK 96 97 100 99 2.9-5.0 3.8/4677=63, 6092=39...(13) HE2 LYS 64 + QD1 LEU 34 OK 93 95 100 99 2.9-4.8 3.8/4677=63, 6091/2.1=42...(12) HE3 LYS 44 - QD1 LEU 34 far 0 87 0 - 7.3-9.1 HB3 ASN 90 - HG2 LYS 17 far 0 63 0 - 8.0-30.6 Violated in 0 structures by 0.00 A. Peak 4672 from cnoeabs.peaks (2.57, 1.22, 25.00 ppm; 3.57 A increased from 3.36 A): 1 out of 3 assignments used, quality = 0.84: HB2 PHE 46 + QD1 LEU 34 OK 84 85 100 99 3.1-3.7 2.4/4690=72, 3.0/4691=48...(12) HB3 PHE 46 - QD1 LEU 34 far 0 87 0 - 4.5-5.1 HB3 ASP 88 - HG2 LYS 17 far 0 61 0 - 8.7-35.4 Violated in 2 structures by 0.01 A. Peak 4673 from cnoeabs.peaks (2.33, 1.22, 25.00 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.93: HG3 MET 48 + QD1 LEU 34 OK 93 93 100 100 3.5-3.9 4861=85, 3.3/4679=60...(15) Violated in 1 structures by 0.00 A. Peak 4674 from cnoeabs.peaks (4.59, 1.06, 26.57 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.63: HA SER 36 + QD2 LEU 34 OK 63 63 100 100 4.3-4.6 2.9/4750=83, ~4688=69...(9) HA THR 38 - QD2 LEU 34 far 0 68 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 4675 from cnoeabs.peaks (3.27, 1.22, 25.00 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 64 + QD1 LEU 34 OK 100 100 100 100 3.9-4.3 4885/4679=69...(11) Violated in 0 structures by 0.00 A. Peak 4676 from cnoeabs.peaks (0.87, 1.22, 25.00 ppm; 3.40 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 76 - HG2 LYS 17 far 0 72 0 - 5.6-8.9 QD1 LEU 87 - HG2 LYS 17 far 0 56 0 - 5.9-22.7 HD3 LYS 26 - HG2 LYS 17 far 0 46 0 - 7.2-10.8 QD2 LEU 87 - HG2 LYS 17 far 0 38 0 - 7.6-24.6 HD2 LYS 26 - HG2 LYS 17 far 0 50 0 - 9.0-12.4 QD1 LEU 85 - HG2 LYS 17 far 0 61 0 - 9.2-22.0 Violated in 20 structures by 3.75 A. Peak 4677 from cnoeabs.peaks (0.69, 1.22, 25.00 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.85: HG3 LYS 64 + QD1 LEU 34 OK 85 89 100 96 2.7-3.2 4735/4690=47...(11) QD2 LEU 12 - HG2 LYS 17 far 2 44 5 - 4.5-8.3 QD2 LEU 76 - HG2 LYS 17 far 0 42 0 - 6.7-9.9 QG1 VAL 50 - QD1 LEU 34 far 0 99 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 4678 from cnoeabs.peaks (1.85, 1.06, 26.57 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 37 + QD2 LEU 34 OK 96 98 100 98 2.0-3.0 4680/2.1=70, 2180/2.1=32...(14) HB ILE 35 - QD2 LEU 34 far 0 81 0 - 6.5-6.6 HB2 GLU 49 - QD2 LEU 34 far 0 99 0 - 8.3-8.6 HB VAL 66 - QD2 LEU 34 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 4679 from cnoeabs.peaks (1.94, 1.22, 25.00 ppm; 3.36 A increased from 3.17 A): 1 out of 10 assignments used, quality = 0.95: QE MET 48 + QD1 LEU 34 OK 95 96 100 99 3.1-3.5 4893/2104=43...(19) HB VAL 47 - QD1 LEU 34 far 14 96 15 - 3.8-4.1 HB3 GLU 22 - HG2 LYS 17 far 8 76 10 - 2.6-6.4 HB2 GLU 33 - QD1 LEU 34 far 0 100 0 - 6.0-6.3 HB VAL 20 - HG2 LYS 17 far 0 74 0 - 7.0-10.5 HG2 PRO 19 - HG2 LYS 17 far 0 61 0 - 7.4-10.8 HG3 GLU 49 - QD1 LEU 34 far 0 90 0 - 8.6-8.9 HB2 GLN 58 - QD1 LEU 34 far 0 87 0 - 8.8-9.1 HB2 LEU 76 - HG2 LYS 17 far 0 75 0 - 9.3-13.0 HG3 PRO 84 - HG2 LYS 17 far 0 74 0 - 9.4-24.0 Violated in 2 structures by 0.01 A. Peak 4680 from cnoeabs.peaks (1.85, 1.22, 25.00 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.88: HB3 GLU 37 + QD1 LEU 34 OK 88 92 100 96 1.8-2.0 4678/2.1=64, 3.0/6196=30...(14) HB2 GLU 22 - HG2 LYS 17 far 7 75 10 - 3.2-7.0 HB ILE 35 - QD1 LEU 34 far 0 65 0 - 4.4-4.8 HB2 GLU 49 - QD1 LEU 34 far 0 100 0 - 6.6-7.1 HG3 PRO 19 - HG2 LYS 17 far 0 54 0 - 7.8-10.8 HB VAL 66 - QD1 LEU 34 far 0 100 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 4682 from cnoeabs.peaks (8.63, 1.06, 26.57 ppm; 5.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 47 + QD2 LEU 34 OK 99 99 100 100 5.0-5.2 4823/2.1=99...(7) Violated in 0 structures by 0.00 A. Peak 4683 from cnoeabs.peaks (8.32, 1.06, 26.57 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: H GLU 37 + QD2 LEU 34 OK 100 100 100 100 4.2-4.6 3928/4768=84...(10) Violated in 0 structures by 0.00 A. Peak 4684 from cnoeabs.peaks (7.55, 1.06, 26.57 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H SER 36 + QD2 LEU 34 OK 99 99 100 100 4.2-4.5 4750=99, 4688/2.1=96...(9) HD21 ASN 63 - QD2 LEU 34 far 0 60 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4685 from cnoeabs.peaks (7.34, 1.06, 26.57 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 46 + QD2 LEU 34 OK 100 100 100 100 3.9-4.4 2.2/4686=78, 4689/2.1=78...(12) HZ PHE 46 - QD2 LEU 34 far 0 83 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 4686 from cnoeabs.peaks (7.00, 1.06, 26.57 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 46 + QD2 LEU 34 OK 97 97 100 100 3.7-4.1 4690/2.1=91, 4635=78...(16) Violated in 0 structures by 0.00 A. Peak 4687 from cnoeabs.peaks (8.62, 1.22, 25.00 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: H VAL 47 + QD1 LEU 34 OK 100 100 100 100 2.7-2.9 4823=96, 193/4691=51...(16) H GLN 58 - QD1 LEU 34 far 0 81 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4688 from cnoeabs.peaks (7.56, 1.22, 25.00 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H SER 36 + QD1 LEU 34 OK 100 100 100 100 1.9-2.5 4752/2.1=63, 161/3921=56...(14) HD21 ASN 63 - QD1 LEU 34 far 0 73 0 - 8.1-9.7 H LYS 44 - QD1 LEU 34 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (7.33, 1.22, 25.00 ppm; 4.22 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 46 + QD1 LEU 34 OK 99 99 100 100 4.0-4.2 2.2/4690=92, 4685/2.1=67...(15) HZ PHE 46 - QD1 LEU 34 far 0 92 0 - 5.6-6.1 H GLU 25 - HG2 LYS 17 far 0 38 0 - 7.0-10.7 QD TYR 70 - QD1 LEU 34 far 0 100 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 4690 from cnoeabs.peaks (7.01, 1.22, 25.00 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 46 + QD1 LEU 34 OK 98 100 100 99 2.6-3.1 4634=51, 2.4/4672=49...(16) HD2 HIS 10 - HG2 LYS 17 far 0 74 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 4691 from cnoeabs.peaks (5.15, 1.22, 25.00 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 46 + QD1 LEU 34 OK 99 99 100 100 3.6-3.8 4819=73, 193/4823=69...(9) Violated in 0 structures by 0.00 A. Peak 4692 from cnoeabs.peaks (5.62, 1.22, 25.00 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.97: HA MET 48 + QD1 LEU 34 OK 97 97 100 100 3.2-3.5 4876/2104=67...(17) Violated in 0 structures by 0.00 A. Peak 4693 from cnoeabs.peaks (5.62, 1.06, 26.57 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.99: HA MET 48 + QD2 LEU 34 OK 99 99 100 100 5.8-5.9 4692/2.1=99, 4876/4.0=95...(12) Violated in 0 structures by 0.00 A. Peak 4694 from cnoeabs.peaks (7.55, 1.51, 27.40 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.95: H SER 36 + HG LEU 34 OK 95 95 100 100 2.8-3.5 4752=93, 4688/2.1=86...(10) Violated in 0 structures by 0.00 A. Peak 4695 from cnoeabs.peaks (5.60, 1.51, 27.40 ppm; 6.19 A): 1 out of 1 assignment used, quality = 0.97: HA MET 48 + HG LEU 34 OK 97 97 100 100 5.1-5.5 4699/4.3=92, 4904/158=92...(12) Violated in 0 structures by 0.00 A. Peak 4696 from cnoeabs.peaks (5.60, 1.42, 41.62 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.97: HA MET 48 + HB3 LEU 34 OK 97 97 100 100 4.7-5.4 4699/3.0=100...(11) Violated in 0 structures by 0.00 A. Peak 4697 from cnoeabs.peaks (5.63, 2.00, 41.62 ppm; 6.06 A): 1 out of 1 assignment used, quality = 0.90: HA MET 48 + HB2 LEU 34 OK 90 90 100 100 4.5-5.6 4692/3.1=96, 4876/3.0=90...(10) Violated in 0 structures by 0.00 A. Peak 4699 from cnoeabs.peaks (5.60, 4.97, 54.95 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.97: HA MET 48 + HA LEU 34 OK 97 97 100 100 2.4-2.6 4876=97, 4904/155=54...(18) Violated in 0 structures by 0.00 A. Peak 4700 from cnoeabs.peaks (9.45, 1.22, 25.00 ppm; 5.58 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.92: H GLU 49 + QD1 LEU 34 OK 92 92 100 100 5.2-5.5 3.6/4692=86...(11) H GLU 33 - QD1 LEU 34 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 4705 from cnoeabs.peaks (5.62, 1.87, 37.61 ppm; 5.58 A): 1 out of 1 assignment used, quality = 0.99: HA MET 48 + HB ILE 35 OK 99 99 100 100 4.5-4.7 4704/670=95, 4708/2.1=90...(11) Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (4.98, 1.87, 37.61 ppm; 5.48 A increased from 4.87 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 34 + HB ILE 35 OK 100 100 100 100 5.1-5.3 155/670=98, 6060/163=81...(10) Violated in 0 structures by 0.00 A. Peak 4707 from cnoeabs.peaks (4.99, 0.82, 17.07 ppm; 5.34 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 34 + QG2 ILE 35 OK 97 97 100 100 5.1-5.3 155/2124=89, 4.8/2113=80...(13) Violated in 0 structures by 0.00 A. Peak 4708 from cnoeabs.peaks (5.62, 0.82, 17.07 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA MET 48 + QG2 ILE 35 OK 99 99 100 100 4.7-4.9 4704/2124=76...(12) Violated in 1 structures by 0.00 A. Peak 4709 from cnoeabs.peaks (6.56, 0.82, 17.07 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 58 + QG2 ILE 35 OK 99 99 100 100 2.0-2.4 5311=96, 1.7/5306=87...(27) Violated in 0 structures by 0.00 A. Peak 4710 from cnoeabs.peaks (8.21, 0.82, 17.07 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 58 + QG2 ILE 35 OK 100 100 100 100 2.3-2.7 5306=100, 1.7/5311=95...(30) H LYS 56 - QG2 ILE 35 far 0 98 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (8.62, 0.82, 17.07 ppm; 6.20 A increased from 5.84 A): 2 out of 2 assignments used, quality = 1.00: H VAL 47 + QG2 ILE 35 OK 100 100 100 100 6.1-6.3 5969/4.4=91, 4713/2.1=88...(6) H GLN 58 + QG2 ILE 35 OK 80 81 100 99 6.7-6.8 6.6/5306=61, 6.6/5311=59...(8) Violated in 0 structures by 0.00 A. Peak 4713 from cnoeabs.peaks (8.63, 1.87, 37.61 ppm; 5.69 A): 1 out of 2 assignments used, quality = 1.00: H VAL 47 + HB ILE 35 OK 100 100 100 100 5.0-5.1 4769/163=95, 5980/670=80...(8) H GLN 58 - HB ILE 35 far 0 92 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 4714 from cnoeabs.peaks (9.44, 0.82, 17.07 ppm; 5.70 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.97: H GLU 49 + QG2 ILE 35 OK 97 97 100 100 5.2-5.4 3.7/4747=89, 4953/3.2=89...(17) H GLU 33 - QG2 ILE 35 far 0 100 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 4715 from cnoeabs.peaks (9.43, 1.14, 26.82 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: H GLU 49 + HG12 ILE 35 OK 100 100 100 100 3.6-4.4 4953/1.8=99, 6182=97...(14) H GLU 33 - HG12 ILE 35 far 10 96 10 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 4716 from cnoeabs.peaks (9.43, 1.23, 26.82 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: H GLU 49 + HG13 ILE 35 OK 100 100 100 100 3.8-4.2 4953=95, 6182/1.8=86...(16) H GLU 33 - HG13 ILE 35 far 0 96 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 4717 from cnoeabs.peaks (9.44, 0.65, 10.73 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + QD1 ILE 35 OK 98 100 100 98 3.6-3.9 2044/4653=53...(11) H GLU 49 + QD1 ILE 35 OK 97 97 100 100 2.2-2.5 4956=95, 4953/2.1=79...(19) Violated in 0 structures by 0.00 A. Peak 4718 from cnoeabs.peaks (8.21, 0.65, 10.73 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 58 + QD1 ILE 35 OK 99 99 100 100 2.8-3.2 5307=98, 1.7/4721=68...(29) H LYS 56 - QD1 ILE 35 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 4719 from cnoeabs.peaks (8.22, 1.23, 26.82 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 58 + HG13 ILE 35 OK 100 100 100 100 2.8-5.1 5307/2.1=100...(25) Violated in 0 structures by 0.00 A. Peak 4720 from cnoeabs.peaks (8.21, 1.14, 26.82 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 58 + HG12 ILE 35 OK 99 99 100 100 3.3-4.6 4718/2.1=100...(27) Violated in 0 structures by 0.00 A. Peak 4721 from cnoeabs.peaks (6.56, 0.65, 10.73 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 58 + QD1 ILE 35 OK 100 100 100 100 3.8-4.0 1.7/5307=84, 5312=84...(26) Violated in 3 structures by 0.00 A. Peak 4722 from cnoeabs.peaks (6.54, 1.23, 26.82 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.90: HE22 GLN 58 + HG13 ILE 35 OK 90 90 100 100 3.2-5.6 ~5307=96, ~4718=95...(25) Violated in 0 structures by 0.00 A. Peak 4723 from cnoeabs.peaks (6.55, 1.14, 26.82 ppm; 6.02 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 58 + HG12 ILE 35 OK 100 100 100 100 3.8-4.8 5312/2.1=100...(25) Violated in 0 structures by 0.00 A. Peak 4724 from cnoeabs.peaks (5.60, 1.14, 26.82 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.97: HA MET 48 + HG12 ILE 35 OK 97 97 100 100 2.2-3.6 4727/1.8=86, 4730/2.1=81...(12) Violated in 0 structures by 0.00 A. Peak 4725 from cnoeabs.peaks (4.97, 1.14, 26.82 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 34 + HG12 ILE 35 OK 100 100 100 100 3.5-5.0 155/672=94, 4726/1.8=73...(11) Violated in 0 structures by 0.00 A. Peak 4726 from cnoeabs.peaks (4.97, 1.23, 26.82 ppm; 5.72 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 34 + HG13 ILE 35 OK 99 99 100 100 3.4-5.1 155/2138=96, 4725/1.8=88...(12) HA TYR 32 - HG13 ILE 35 far 0 71 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 4727 from cnoeabs.peaks (5.61, 1.23, 26.82 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: HA MET 48 + HG13 ILE 35 OK 100 100 100 100 2.1-3.7 4730/2.1=79, 204/4953=75...(13) Violated in 0 structures by 0.00 A. Peak 4728 from cnoeabs.peaks (5.80, 0.65, 10.73 ppm; 5.37 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + QD1 ILE 35 OK 100 100 100 100 4.2-4.6 2762/5285=80...(16) Violated in 0 structures by 0.00 A. Peak 4729 from cnoeabs.peaks (5.65, 0.65, 10.73 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.87: HA GLU 49 + QD1 ILE 35 OK 87 87 100 100 3.5-3.7 3.0/4963=67, 3.0/4970=66...(30) Violated in 0 structures by 0.00 A. Peak 4730 from cnoeabs.peaks (5.61, 0.65, 10.73 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: HA MET 48 + QD1 ILE 35 OK 100 100 100 100 2.3-2.6 4727/2.1=69, 4704/674=69...(15) Violated in 0 structures by 0.00 A. Peak 4731 from cnoeabs.peaks (4.97, 0.65, 10.73 ppm; 5.00 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 34 + QD1 ILE 35 OK 99 99 100 100 3.0-3.1 155/674=85, 4.8/2146=71...(14) HA TYR 32 + QD1 ILE 35 OK 43 71 100 61 5.1-5.4 3.6/4717=35...(3) Violated in 0 structures by 0.00 A. Peak 4732 from cnoeabs.peaks (8.80, 0.65, 10.73 ppm; 6.16 A): 2 out of 2 assignments used, quality = 1.00: H PHE 57 + QD1 ILE 35 OK 100 100 100 100 6.4-6.5 4935/4978=82...(6) H LEU 34 + QD1 ILE 35 OK 99 99 100 100 3.7-3.9 150/4653=94, 4.6/674=85...(15) Violated in 0 structures by 0.00 A. Peak 4733 from cnoeabs.peaks (8.62, 0.65, 10.73 ppm; 6.12 A): 2 out of 2 assignments used, quality = 1.00: H VAL 47 + QD1 ILE 35 OK 100 100 100 100 5.7-5.9 3.9/4837=89, 4769/167=84...(7) H GLN 58 + QD1 ILE 35 OK 81 81 100 100 6.0-6.4 3.0/4728=84, 4.9/4743=81...(8) Violated in 0 structures by 0.00 A. Peak 4734 from cnoeabs.peaks (2.00, 4.36, 60.31 ppm; 5.31 A increased from 5.00 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 34 + HA ILE 35 OK 99 99 100 100 5.0-5.8 ~155=60, ~3916=57...(11) HB3 GLU 49 + HA ILE 35 OK 92 92 100 100 5.3-5.8 4745/2115=76...(8) HG2 GLU 49 - HA ILE 35 far 0 95 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 4736 from cnoeabs.peaks (3.74, 1.87, 37.61 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.97: HB2 SER 36 + HB ILE 35 OK 97 97 100 100 3.6-3.8 4.0/163=95, 1.8/4737=93...(12) Violated in 0 structures by 0.00 A. Peak 4737 from cnoeabs.peaks (3.56, 1.87, 37.61 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 36 + HB ILE 35 OK 99 99 100 100 3.5-3.6 678/163=91, 4739/2.1=74...(12) HA LYS 68 - HB ILE 35 far 0 65 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (3.75, 0.82, 17.07 ppm; 5.13 A increased from 4.32 A): 1 out of 1 assignment used, quality = 1.00: HB2 SER 36 + QG2 ILE 35 OK 100 100 100 100 4.8-5.1 1.8/4739=93, 677/3924=70...(10) Violated in 0 structures by 0.00 A. Peak 4739 from cnoeabs.peaks (3.58, 0.82, 17.07 ppm; 4.47 A increased from 4.20 A): 1 out of 1 assignment used, quality = 0.97: HB3 SER 36 + QG2 ILE 35 OK 97 97 100 99 4.1-4.4 1.8/4738=61, 678/3924=57...(10) Violated in 0 structures by 0.00 A. Peak 4740 from cnoeabs.peaks (3.75, 0.65, 10.73 ppm; 6.03 A increased from 5.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 36 + QD1 ILE 35 OK 100 100 100 100 5.9-6.0 4760=91, 4738/2148=90...(11) HA LYS 65 - QD1 ILE 35 far 0 89 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4741 from cnoeabs.peaks (3.56, 0.65, 10.73 ppm; 6.13 A increased from 5.45 A): 1 out of 2 assignments used, quality = 0.96: HB3 SER 36 + QD1 ILE 35 OK 96 96 100 100 5.8-6.0 4766=95, 4.0/167=87...(11) HA LYS 68 - QD1 ILE 35 lone 2 81 100 3 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 4742 from cnoeabs.peaks (2.39, 0.65, 10.73 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 58 + QD1 ILE 35 OK 100 100 100 100 3.3-4.0 5280=89, 1.8/4743=86...(33) Violated in 0 structures by 0.00 A. Peak 4743 from cnoeabs.peaks (2.26, 0.65, 10.73 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.87: HG3 GLN 58 + QD1 ILE 35 OK 87 87 100 100 2.7-3.2 5285=72, 1.8/4742=64...(31) Violated in 0 structures by 0.00 A. Peak 4744 from cnoeabs.peaks (2.02, 0.65, 10.73 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: HB3 GLU 49 + QD1 ILE 35 OK 100 100 100 100 1.9-1.9 4970=50, 1.8/4963=47...(24) HG2 GLU 49 + QD1 ILE 35 OK 90 100 90 100 3.4-3.9 4978=46, 3.0/4963=37...(25) HB2 LEU 34 - QD1 ILE 35 far 0 73 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (2.00, 1.23, 26.82 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.92: HB3 GLU 49 + HG13 ILE 35 OK 92 92 100 100 2.1-3.8 4967=75, 4970/2.1=72...(24) HG2 GLU 49 - HG13 ILE 35 far 9 95 10 - 4.1-6.0 HB2 LEU 34 - HG13 ILE 35 far 0 99 0 - 5.5-7.4 HE3 LYS 68 - HG13 ILE 35 far 0 90 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 4746 from cnoeabs.peaks (2.00, 1.14, 26.82 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 49 + HG12 ILE 35 OK 92 92 100 100 2.6-3.1 4745/1.8=76, 4970/2.1=71...(22) HG2 GLU 49 + HG12 ILE 35 OK 85 95 90 100 4.6-5.4 4978/2.1=68, 4976=57...(22) HB2 LEU 34 - HG12 ILE 35 far 0 99 0 - 6.0-7.4 HE3 LYS 68 - HG12 ILE 35 far 0 90 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 4747 from cnoeabs.peaks (2.03, 0.82, 17.07 ppm; 3.78 A increased from 3.56 A): 1 out of 3 assignments used, quality = 0.94: HB3 GLU 49 + QG2 ILE 35 OK 94 95 100 100 3.3-3.6 1.8/4964=54...(23) HG2 GLU 49 - QG2 ILE 35 far 0 92 0 - 4.4-4.9 HG3 GLU 33 - QG2 ILE 35 far 0 60 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 4749 from cnoeabs.peaks (4.98, 4.36, 60.31 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 34 + HA ILE 35 OK 100 100 100 100 4.4-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 4755 from cnoeabs.peaks (1.92, 3.75, 64.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.92: HB VAL 47 + HB2 SER 36 OK 92 92 100 100 1.8-2.0 4761/1.8=81, 4831=53...(10) HB3 GLN 58 - HB2 SER 36 far 0 71 0 - 7.2-7.5 QE MET 48 - HB2 SER 36 far 0 92 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (1.84, 3.75, 64.54 ppm; 5.65 A increased from 5.02 A): 2 out of 4 assignments used, quality = 0.76: HB3 GLU 37 + HB2 SER 36 OK 64 71 100 90 5.4-5.7 4.1/170=81, 4680/4757=43 HB2 GLU 37 + HB2 SER 36 OK 33 81 50 82 5.8-6.7 4.1/170=81 HB2 LYS 44 - HB2 SER 36 far 0 78 0 - 9.1-11.9 HB2 GLU 49 - HB2 SER 36 far 0 98 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 4757 from cnoeabs.peaks (1.20, 3.75, 64.54 ppm; 5.08 A): 2 out of 2 assignments used, quality = 0.85: QD1 LEU 34 + HB2 SER 36 OK 80 81 100 99 4.0-4.5 4823/4826=65...(9) HG2 ARG 45 + HB2 SER 36 OK 24 76 75 42 4.4-6.0 4840/4833=41 Violated in 0 structures by 0.00 A. Peak 4758 from cnoeabs.peaks (1.08, 3.75, 64.54 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 38 - HB2 SER 36 far 0 100 0 - 5.0-6.4 QD2 LEU 34 - HB2 SER 36 far 0 90 0 - 6.0-6.2 Violated in 20 structures by 1.03 A. Peak 4759 from cnoeabs.peaks (0.82, 3.75, 64.54 ppm; 3.33 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 47 + HB2 SER 36 OK 98 100 100 98 3.3-3.5 2.1/4755=55, ~4761=38...(14) QG2 VAL 47 + HB2 SER 36 OK 77 78 100 98 1.9-1.9 2.1/4755=55, 4765/1.8=49...(14) QG2 ILE 35 - HB2 SER 36 far 0 100 0 - 4.8-5.1 Violated in 0 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (0.65, 3.75, 64.54 ppm; 6.20 A increased from 5.24 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HB2 SER 36 OK 99 99 100 100 5.9-6.0 4740=99, 2148/4738=92...(11) Violated in 0 structures by 0.00 A. Peak 4761 from cnoeabs.peaks (1.92, 3.57, 64.54 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.91: HB VAL 47 + HB3 SER 36 OK 91 92 100 99 2.9-3.2 4755/1.8=64, 4832=62...(12) HB3 GLN 58 - HB3 SER 36 far 0 71 0 - 7.7-8.2 QE MET 48 - HB3 SER 36 far 0 92 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 4762 from cnoeabs.peaks (1.84, 3.57, 64.54 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 37 - HB3 SER 36 far 0 83 0 - 6.0-6.6 HB2 GLU 37 - HB3 SER 36 far 0 68 0 - 6.3-7.4 HB2 GLU 49 - HB3 SER 36 far 0 100 0 - 9.3-9.6 Violated in 20 structures by 0.81 A. Peak 4763 from cnoeabs.peaks (1.20, 3.57, 64.54 ppm; 5.34 A increased from 5.02 A): 2 out of 3 assignments used, quality = 0.95: QD1 LEU 34 + HB3 SER 36 OK 90 90 100 100 4.6-5.2 4688/678=79...(8) HG13 ILE 35 + HB3 SER 36 OK 54 60 90 100 5.3-6.1 3.2/4739=78, 3.0/4737=69...(12) HG2 ARG 45 - HB3 SER 36 poor 16 63 25 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 4764 from cnoeabs.peaks (1.09, 3.57, 64.54 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QG2 THR 38 - HB3 SER 36 far 0 95 0 - 5.3-7.1 Violated in 20 structures by 1.48 A. Peak 4765 from cnoeabs.peaks (0.83, 3.57, 64.54 ppm; 3.35 A increased from 3.15 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 47 + HB3 SER 36 OK 95 96 100 99 3.0-3.2 4834=70, 2.1/4761=62...(14) QG1 VAL 47 + HB3 SER 36 OK 34 99 35 99 3.8-4.1 2.1/4761=62, 2.1/4834=50...(16) QG2 ILE 35 - HB3 SER 36 far 0 100 0 - 4.1-4.4 Violated in 0 structures by 0.00 A. Peak 4766 from cnoeabs.peaks (0.65, 3.57, 64.54 ppm; 6.14 A increased from 5.46 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 35 + HB3 SER 36 OK 100 100 100 100 5.8-6.0 2148/4739=95, 4741=93...(11) Violated in 0 structures by 0.00 A. Peak 4767 from cnoeabs.peaks (0.81, 4.56, 57.61 ppm; 4.49 A increased from 3.99 A): 2 out of 3 assignments used, quality = 0.99: QG2 ILE 35 + HA SER 36 OK 97 97 100 100 4.9-5.1 3924/2.9=66, 4739/3.0=61...(18) QG2 VAL 47 + HA SER 36 OK 63 63 100 100 4.3-4.4 ~4754=53, 4765/3.0=48...(17) QG1 VAL 47 - HA SER 36 far 0 98 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 4768 from cnoeabs.peaks (1.06, 4.56, 57.61 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 34 + HA SER 36 OK 99 100 100 99 4.3-4.6 4750/2.9=63, ~4688=50...(9) QG2 THR 38 - HA SER 36 poor 19 93 20 - 4.9-6.7 Violated in 3 structures by 0.01 A. Peak 4770 from cnoeabs.peaks (8.63, 3.75, 64.54 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.99: H VAL 47 + HB2 SER 36 OK 99 99 100 100 3.0-3.3 4826=99, 4825/1.8=85...(10) Violated in 0 structures by 0.00 A. Peak 4771 from cnoeabs.peaks (8.62, 3.57, 64.54 ppm; 4.85 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: H VAL 47 + HB3 SER 36 OK 100 100 100 100 4.6-4.8 4825=89, 4826/1.8=79...(10) Violated in 0 structures by 0.00 A. Peak 4774 from cnoeabs.peaks (7.33, 1.79, 35.45 ppm; 5.93 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 46 + HG3 GLU 37 OK 98 99 100 100 2.0-5.0 ~4742=78, 4639/1.8=55...(14) HZ PHE 46 + HG3 GLU 37 OK 80 92 95 91 3.3-6.8 4642/1.8=50, ~4639=45...(7) QD TYR 70 - HB2 MET 48 far 0 98 0 - 8.4-8.7 QE PHE 46 - HB2 MET 48 far 0 97 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 4775 from cnoeabs.peaks (7.33, 1.50, 35.45 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 46 + HG2 GLU 37 OK 97 97 100 99 2.8-6.5 3.8/4742=81, 2.2/4639=52...(9) QE PHE 46 + HG2 GLU 37 OK 95 95 100 100 2.5-4.9 2.2/4742=94...(14) Violated in 0 structures by 0.00 A. Peak 4776 from cnoeabs.peaks (1.05, 1.50, 35.45 ppm; 5.70 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + HG2 GLU 37 OK 100 100 100 100 1.9-4.3 4678/3.0=97, 2.1/4779=75...(12) QG2 THR 38 + HG2 GLU 37 OK 57 73 90 86 4.4-6.5 4.0/176=66, 4777/1.8=28...(5) QG2 VAL 66 - HG2 GLU 37 far 0 93 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4777 from cnoeabs.peaks (1.06, 1.79, 35.45 ppm; 5.08 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 34 + HG3 GLU 37 OK 100 100 100 100 1.9-4.2 4678/3.0=90, ~4680=62...(11) QG2 THR 38 + HG3 GLU 37 OK 44 85 70 74 4.2-6.7 4.0/3935=55, 4789/1.8=27 QD2 LEU 34 - HB2 MET 48 far 0 99 0 - 6.5-6.8 QG2 VAL 66 - HB2 MET 48 far 0 83 0 - 9.0-9.3 HG2 LYS 56 - HB2 MET 48 far 0 98 0 - 9.7-10.5 QG2 VAL 66 - HG3 GLU 37 far 0 85 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (1.22, 1.79, 35.45 ppm; 4.55 A): 5 out of 8 assignments used, quality = 1.00: QD1 LEU 34 + HG3 GLU 37 OK 100 100 100 100 2.9-4.6 4680/3.0=81, ~4678=49...(11) QD1 LEU 34 + HB2 MET 48 OK 99 99 100 100 4.4-4.7 4673/3.0=77...(11) HD2 LYS 68 + HB2 MET 48 OK 96 96 100 100 4.1-4.6 3.0/4852=60, 5.2/4878=42...(26) HG13 ILE 35 + HB2 MET 48 OK 82 93 90 99 4.5-5.6 4953/205=66, 4727/3.0=56...(8) HD3 LYS 68 + HB2 MET 48 OK 33 96 35 100 4.5-5.4 3.0/4852=60, 5.2/4878=42...(26) HG13 ILE 35 - HG3 GLU 37 far 0 95 0 - 8.1-11.3 HD2 LYS 68 - HG3 GLU 37 far 0 98 0 - 9.7-12.5 HD3 LYS 68 - HG3 GLU 37 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 4779 from cnoeabs.peaks (1.20, 1.50, 35.45 ppm; 5.94 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 34 + HG2 GLU 37 OK 90 90 100 100 2.4-4.7 4680/3.0=90, ~4678=78...(12) HG2 ARG 45 - HG2 GLU 37 far 0 63 0 - 6.8-9.6 HG13 ILE 35 - HG2 GLU 37 far 0 60 0 - 7.0-11.8 HG3 LYS 44 - HG2 GLU 37 far 0 76 0 - 7.2-11.1 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (3.71, 4.19, 71.53 ppm; 5.91 A increased from 5.56 A): 1 out of 1 assignment used, quality = 0.97: HA2 GLY 39 + HB THR 38 OK 97 99 100 99 3.9-5.7 3.0/3937=84, ~3938=70...(4) Violated in 0 structures by 0.00 A. Peak 4787 from cnoeabs.peaks (1.44, 4.19, 71.53 ppm; 6.20 A increased from 5.85 A): 2 out of 2 assignments used, quality = 0.69: HD2 LYS 44 + HB THR 38 OK 52 78 85 79 5.2-7.6 4783/3.8=78 HB3 ARG 45 + HB THR 38 OK 35 97 90 40 4.8-7.2 ~4789=39 Violated in 0 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (2.94, 1.08, 21.24 ppm; 5.13 A increased from 4.83 A): 2 out of 7 assignments used, quality = 0.46: HD3 ARG 45 + QG2 THR 38 OK 32 97 100 33 4.0-4.9 3.6/4789=31 HD2 ARG 45 + QG2 THR 38 OK 21 97 65 33 5.0-6.3 3.6/4789=31 HB3 HIS 15 - QG2 THR 13 poor 12 46 25 - 2.5-8.5 HB2 ASN 63 - QG2 THR 38 far 0 57 0 - 7.3-10.3 HE3 LYS 91 - QG2 THR 13 far 0 45 0 - 8.3-27.8 HE2 LYS 91 - QG2 THR 13 far 0 45 0 - 8.8-28.7 HB2 ASN 24 - QG2 THR 13 far 0 43 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 4789 from cnoeabs.peaks (1.50, 1.08, 21.24 ppm; 4.41 A increased from 4.15 A): 3 out of 11 assignments used, quality = 0.90: HB2 ARG 45 + QG2 THR 38 OK 68 99 100 69 2.0-4.6 6180/688=39, 3.6/4788=28...(4) HG2 GLU 37 + QG2 THR 38 OK 53 100 75 71 4.4-6.5 176/2202=49, 4.9/4780=20...(5) QB ALA 72 + QG2 THR 13 OK 34 60 60 93 4.5-5.7 4378/4374=46...(8) HD3 LYS 17 - QG2 THR 13 far 3 62 5 - 4.8-7.6 HD2 LYS 17 - QG2 THR 13 far 0 62 0 - 5.6-8.2 HB2 LEU 85 - QG2 THR 13 far 0 58 0 - 6.7-18.7 HB3 LYS 26 - QG2 THR 13 far 0 52 0 - 6.9-8.5 HG LEU 34 - QG2 THR 38 far 0 95 0 - 7.2-8.6 QB ALA 71 - QG2 THR 13 far 0 49 0 - 7.8-8.9 HG LEU 79 - QG2 THR 13 far 0 35 0 - 8.5-11.2 HD3 LYS 64 - QG2 THR 38 far 0 78 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4792 from cnoeabs.peaks (7.09, 2.44, 39.92 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.99: HD2 HIS 42 + HB3 ASP 43 OK 99 100 100 99 2.6-4.7 5967=93, 4629/1.8=85 Violated in 0 structures by 0.00 A. Peak 4795 from cnoeabs.peaks (3.71, 4.34, 55.12 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.93: HA2 GLY 39 + HA LYS 44 OK 93 100 100 93 2.0-3.9 6064=87, 3.0/4804=27 HA LYS 65 - HA MET 11 far 0 47 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 4796 from cnoeabs.peaks (7.33, 1.54, 32.30 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.99: QE PHE 46 + HB3 LYS 44 OK 96 97 100 99 1.9-4.4 4798/2.9=73, 4797/2.9=43...(14) HZ PHE 46 + HB3 LYS 44 OK 81 96 85 100 4.2-6.5 4643/3.7=55, 4645/2.9=53...(14) Violated in 0 structures by 0.00 A. Peak 4797 from cnoeabs.peaks (7.34, 1.37, 23.90 ppm; 5.20 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 46 + HG2 LYS 44 OK 100 100 100 100 1.8-4.1 4798/1.8=91, ~4645=58...(17) HZ PHE 46 + HG2 LYS 44 OK 25 83 30 100 4.1-5.9 ~4798=72, 4645/1.8=67...(14) Violated in 0 structures by 0.00 A. Peak 4798 from cnoeabs.peaks (7.33, 1.18, 23.90 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 46 + HG3 LYS 44 OK 94 95 100 99 3.0-3.6 2.2/4645=49, 4638=44...(18) HZ PHE 46 - HG3 LYS 44 far 0 97 0 - 4.9-5.0 QD TYR 70 - HG2 LYS 14 far 0 72 0 - 8.0-14.7 Violated in 0 structures by 0.00 A. Peak 4799 from cnoeabs.peaks (7.33, 1.42, 27.58 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 46 + HD2 LYS 44 OK 99 99 100 100 1.9-2.2 4798/3.0=77, 2.2/4643=64...(14) HZ PHE 46 + HD2 LYS 44 OK 92 92 100 100 2.7-3.7 4643=74, 4644/1.8=72...(13) Violated in 0 structures by 0.00 A. Peak 4800 from cnoeabs.peaks (7.33, 1.29, 27.58 ppm; 4.50 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 46 + HD3 LYS 44 OK 97 97 100 100 3.7-5.0 4643/1.8=74, 4644=74...(13) QE PHE 46 + HD3 LYS 44 OK 94 95 100 100 3.5-3.7 4798/3.0=69, 2.2/4644=63...(14) QE PHE 46 - HG3 ARG 45 far 0 41 0 - 6.5-7.9 QD TYR 70 - HG3 ARG 45 far 0 47 0 - 7.8-10.9 HZ PHE 46 - HG3 ARG 45 far 0 44 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 4801 from cnoeabs.peaks (8.50, 1.29, 27.58 ppm; 6.12 A increased from 5.76 A): 1 out of 3 assignments used, quality = 0.71: H THR 38 + HD3 LYS 44 OK 71 76 100 94 5.4-6.5 4802/1.8=85...(3) H THR 38 - HG3 ARG 45 poor 20 30 85 78 4.5-7.7 6180/2.9=64, 4782=24 H GLY 61 - HG3 ARG 45 poor 18 21 85 - 4.5-7.3 Violated in 3 structures by 0.05 A. Peak 4802 from cnoeabs.peaks (8.49, 1.42, 27.58 ppm; 5.67 A): 1 out of 1 assignment used, quality = 0.95: H THR 38 + HD2 LYS 44 OK 95 96 100 99 4.0-5.0 4783=95, 4784/2252=55...(4) Violated in 0 structures by 0.00 A. Peak 4804 from cnoeabs.peaks (8.36, 4.34, 55.12 ppm; 5.02 A increased from 4.72 A): 2 out of 5 assignments used, quality = 0.95: H GLY 40 + HA LYS 44 OK 80 96 100 84 3.2-5.4 183/4795=70, 4791/3.0=46 H GLY 39 + HA LYS 44 OK 74 96 90 86 4.1-5.8 3.0/4795=76, 4.6/4784=38 H TYR 70 - HA MET 11 far 0 34 0 - 6.7-10.6 H ASN 90 - HA MET 11 far 0 61 0 - 7.8-35.0 H ALA 72 - HA MET 11 far 0 57 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 4805 from cnoeabs.peaks (4.63, 7.02, 131.23 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.99: HA ASN 63 + QD PHE 46 OK 99 99 100 100 2.1-2.8 5407/2.2=99, 5406=98...(8) HA THR 38 - QD PHE 46 lone 3 89 40 8 5.8-6.5 3.2/5968=6 HA ASP 43 - QD PHE 46 far 0 75 0 - 6.8-8.1 HA HIS 42 - QD PHE 46 far 0 99 0 - 8.7-11.7 HA GLU 33 - QD PHE 46 far 0 99 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 4806 from cnoeabs.peaks (8.49, 5.16, 56.57 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: H THR 38 + HA PHE 46 OK 97 97 100 100 3.3-4.1 6058=97, 173/6055=80...(4) Violated in 0 structures by 0.00 A. Peak 4808 from cnoeabs.peaks (9.01, 2.59, 41.46 ppm; 4.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 4809 from cnoeabs.peaks (1.84, 7.02, 131.23 ppm; 5.95 A): 4 out of 4 assignments used, quality = 1.00: HB VAL 66 + QD PHE 46 OK 91 99 100 92 5.8-6.3 5392/5403=85...(3) HB2 GLU 37 + QD PHE 46 OK 80 80 100 100 2.2-4.7 3.0/4742=88, 4818/3.7=78...(14) HB2 LYS 44 + QD PHE 46 OK 77 77 100 99 2.6-4.7 ~4798=72, ~4797=49...(9) HB3 GLU 37 + QD PHE 46 OK 70 70 100 100 2.3-4.0 4680/4690=91...(13) Violated in 0 structures by 0.00 A. Peak 4810 from cnoeabs.peaks (1.50, 7.02, 131.23 ppm; 5.40 A): 3 out of 5 assignments used, quality = 1.00: HG2 GLU 37 + QD PHE 46 OK 98 100 100 98 3.3-4.7 4779/4634=54...(10) HG LEU 34 + QD PHE 46 OK 94 94 100 100 5.1-6.0 2.1/4634=98, 2.1/4686=89...(10) HD3 LYS 64 + QD PHE 46 OK 77 77 100 100 4.5-5.4 2.9/5443=81, 2.9/5441=68...(16) HB2 ARG 45 - QD PHE 46 lone 3 99 100 4 4.4-5.6 4789/5968=2 QB ALA 71 - QD PHE 46 far 0 86 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 4811 from cnoeabs.peaks (1.22, 7.02, 131.23 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + QD PHE 46 OK 100 100 100 100 2.6-3.1 4690=98, 4672/2.4=81...(16) HD3 LYS 68 - QD PHE 46 far 0 97 0 - 6.4-8.0 HD2 LYS 68 - QD PHE 46 far 0 97 0 - 7.2-8.3 HG13 ILE 35 - QD PHE 46 far 0 94 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 4817 from cnoeabs.peaks (1.92, 5.16, 56.57 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.97: HB VAL 47 + HA PHE 46 OK 97 98 100 99 4.6-4.7 711/193=91, 2.1/4820=86 QE MET 48 - HA PHE 46 far 0 98 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 4818 from cnoeabs.peaks (1.83, 5.16, 56.57 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.90: HB2 GLU 37 + HA PHE 46 OK 90 92 100 98 3.5-5.0 3.0/6055=87, 4.4/6058=60...(6) HB2 LYS 44 - HA PHE 46 far 5 90 5 - 5.5-7.9 HB VAL 66 - HA PHE 46 far 0 96 0 - 7.3-8.0 Violated in 4 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (1.20, 5.16, 56.57 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 34 + HA PHE 46 OK 90 90 100 100 3.6-3.8 4691=90, 4823/193=75...(9) HG2 ARG 45 - HA PHE 46 poor 11 63 70 26 3.8-4.9 4840/4820=25 HG13 ILE 35 - HA PHE 46 far 0 60 0 - 6.8-8.6 HG3 LYS 44 - HA PHE 46 far 0 76 0 - 6.9-8.7 HD3 LYS 68 - HA PHE 46 far 0 68 0 - 9.1-10.1 HD2 LYS 68 - HA PHE 46 far 0 71 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 4820 from cnoeabs.peaks (0.82, 5.16, 56.57 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.75: QG2 VAL 47 + HA PHE 46 OK 75 78 100 95 3.2-3.4 713/193=86, 2.1/4817=61...(4) QG1 VAL 47 - HA PHE 46 far 0 100 0 - 5.4-5.4 QG2 ILE 35 - HA PHE 46 far 0 100 0 - 7.8-8.0 HG3 LYS 68 - HA PHE 46 far 0 90 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 4821 from cnoeabs.peaks (1.36, 2.59, 41.46 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 67 + HB2 PHE 46 OK 87 93 100 94 2.6-3.2 5488/2.4=48, 4824/194=48...(8) HB2 LYS 64 - HB2 PHE 46 far 10 100 10 - 4.5-5.2 HG2 LYS 68 - HB2 PHE 46 far 0 97 0 - 5.9-8.7 HG2 LYS 44 - HB2 PHE 46 far 0 95 0 - 5.9-9.4 QB ALA 69 - HB2 PHE 46 far 0 63 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4822 from cnoeabs.peaks (1.21, 2.59, 41.46 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 34 + HB2 PHE 46 OK 97 97 100 100 3.1-3.7 4690/2.4=87, 4672=82...(12) HG13 ILE 35 - HB2 PHE 46 far 0 73 0 - 6.6-8.5 HD3 LYS 68 - HB2 PHE 46 far 0 81 0 - 6.7-7.6 HG3 LYS 44 - HB2 PHE 46 far 0 63 0 - 6.9-9.0 HD2 LYS 68 - HB2 PHE 46 far 0 83 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 4829 from cnoeabs.peaks (1.32, 5.04, 61.28 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 60 + HA VAL 47 OK 92 92 100 100 3.0-3.3 5350=92, 2.1/5351=89...(15) HG3 ARG 45 - HA VAL 47 far 0 99 0 - 5.3-7.9 HG2 LYS 91 - HA VAL 47 far 0 68 0 - 9.9-41.7 HB VAL 50 - HA VAL 47 far 0 100 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 4830 from cnoeabs.peaks (2.36, 5.04, 61.28 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.79: HG3 MET 48 + HA VAL 47 OK 79 85 100 93 3.5-3.6 719/199=69, 5505/5503=42...(5) HG2 GLN 58 - HA VAL 47 far 0 76 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 4831 from cnoeabs.peaks (3.75, 1.93, 33.48 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: HB2 SER 36 + HB VAL 47 OK 100 100 100 100 1.8-2.0 4755=92, 1.8/4832=90...(10) Violated in 0 structures by 0.00 A. Peak 4832 from cnoeabs.peaks (3.57, 1.93, 33.48 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: HB3 SER 36 + HB VAL 47 OK 100 100 100 100 2.9-3.2 4761=92, 1.8/4755=74...(12) Violated in 0 structures by 0.00 A. Peak 4833 from cnoeabs.peaks (3.75, 0.84, 20.61 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 36 + QG2 VAL 47 OK 99 100 100 100 1.9-1.9 4755/2.1=71, 1.8/4834=66...(13) HB2 SER 36 + QG1 VAL 47 OK 55 55 100 100 3.3-3.5 4755/2.1=71, ~4761=51...(13) HA2 GLY 40 - QG2 VAL 47 far 0 87 0 - 9.4-13.3 HA LYS 65 - QG1 VAL 47 far 0 50 0 - 9.6-10.3 HA LYS 65 - QG2 VAL 47 far 0 96 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4834 from cnoeabs.peaks (3.57, 0.84, 20.61 ppm; 3.43 A): 2 out of 2 assignments used, quality = 1.00: HB3 SER 36 + QG2 VAL 47 OK 99 100 100 99 3.0-3.2 4765=70, 4761/2.1=64...(13) HB3 SER 36 + QG1 VAL 47 OK 28 56 50 99 3.8-4.1 4761/2.1=64, 4765/2.1=50...(14) Violated in 0 structures by 0.00 A. Peak 4835 from cnoeabs.peaks (1.30, 0.84, 20.61 ppm; 2.76 A): 3 out of 10 assignments used, quality = 0.98: QB ALA 60 + QG2 VAL 47 OK 95 99 100 95 1.9-2.4 5369=51, 5350/3.2=30...(16) QB ALA 60 + QG1 VAL 47 OK 51 54 100 95 2.5-3.0 5369=48, 5369/2.1=31...(17) HG3 ARG 45 + QG2 VAL 47 OK 22 92 40 60 2.8-4.5 1.8/4840=44, 3.0/6011=12...(5) HG3 ARG 45 - QG1 VAL 47 far 0 46 0 - 5.3-7.1 HB VAL 50 - QG1 VAL 47 far 0 37 0 - 8.2-8.4 HB3 LYS 68 - QG1 VAL 47 far 0 52 0 - 8.5-9.0 HG3 LYS 56 - QG1 VAL 47 far 0 36 0 - 9.0-9.4 HD3 LYS 44 - QG2 VAL 47 far 0 96 0 - 9.5-10.3 HB3 LYS 68 - QG2 VAL 47 far 0 97 0 - 9.5-10.1 HG3 LYS 31 - QG1 VAL 47 far 0 56 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 4836 from cnoeabs.peaks (3.75, 0.82, 20.93 ppm; 4.68 A): 2 out of 5 assignments used, quality = 1.00: HB2 SER 36 + QG1 VAL 47 OK 100 100 100 100 3.3-3.5 4755/2.1=91, ~4761=71...(14) HB2 SER 36 + QG2 VAL 47 OK 55 55 100 100 1.9-1.9 4755/2.1=91, 1.8/4765=72...(14) HA2 GLY 40 - QG2 VAL 47 far 0 43 0 - 9.4-13.3 HA LYS 65 - QG1 VAL 47 far 0 96 0 - 9.6-10.3 HA LYS 65 - QG2 VAL 47 far 0 50 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4837 from cnoeabs.peaks (0.64, 0.82, 20.93 ppm; 3.87 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.96: QD1 ILE 35 + QG1 VAL 47 OK 96 97 100 100 3.5-3.9 2.1/2134=41, ~6036=41...(21) QD1 ILE 35 - QG2 VAL 47 far 0 51 0 - 5.4-5.7 Violated in 0 structures by 0.00 A. Peak 4838 from cnoeabs.peaks (1.14, 1.93, 33.48 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HG12 ILE 35 + HB VAL 47 OK 99 99 100 100 3.6-3.9 6036=98, ~4837=65...(11) QG1 VAL 66 - HB VAL 47 far 0 85 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 4839 from cnoeabs.peaks (1.22, 1.93, 33.48 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 34 + HB VAL 47 OK 99 99 100 100 3.8-4.1 4687/711=82...(9) HG13 ILE 35 + HB VAL 47 OK 99 99 100 100 3.2-4.4 1.8/6036=94, ~4841=71...(13) HD3 LYS 68 - HB VAL 47 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 4840 from cnoeabs.peaks (1.18, 0.84, 20.61 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.56: HG2 ARG 45 + QG2 VAL 47 OK 56 99 100 56 2.8-3.5 3.0/6011=22, 3.0/4842=16...(7) HG2 ARG 45 - QG1 VAL 47 far 0 54 0 - 5.3-6.2 HG3 LYS 44 - QG2 VAL 47 far 0 100 0 - 8.7-10.3 Violated in 2 structures by 0.00 A. Peak 4841 from cnoeabs.peaks (1.11, 0.84, 20.61 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.27: HG12 ILE 35 + QG1 VAL 47 OK 27 28 100 95 2.2-2.6 6036/2.1=40, 1.8/2141=38...(16) HG12 ILE 35 - QG2 VAL 47 far 0 63 0 - 4.8-5.0 QG1 VAL 66 - QG2 VAL 47 far 0 100 0 - 6.6-7.3 QG1 VAL 66 - QG1 VAL 47 far 0 56 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 4842 from cnoeabs.peaks (2.94, 0.84, 20.61 ppm; 4.86 A): 2 out of 10 assignments used, quality = 0.99: HD2 ARG 45 + QG2 VAL 47 OK 92 93 100 99 2.4-4.9 3.0/4840=88, 6011=55...(6) HD3 ARG 45 + QG2 VAL 47 OK 91 93 100 98 2.4-5.4 3.0/4840=88, 1.8/6011=52...(6) HD3 ARG 45 - QG1 VAL 47 far 7 48 15 - 4.7-7.7 HD2 ARG 45 - QG1 VAL 47 far 2 48 5 - 5.0-7.3 HE2 LYS 91 - QG1 VAL 47 far 0 33 0 - 6.8-37.8 HE3 LYS 91 - QG1 VAL 47 far 0 33 0 - 7.5-37.7 HE3 LYS 91 - QG2 VAL 47 far 0 71 0 - 7.6-39.1 HE2 LYS 91 - QG2 VAL 47 far 0 71 0 - 8.6-39.3 HB2 ASN 63 - QG2 VAL 47 far 0 68 0 - 8.8-9.4 HB2 ASN 63 - QG1 VAL 47 far 0 31 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4846 from cnoeabs.peaks (1.51, 5.61, 52.17 ppm; 4.75 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 71 + HA MET 48 OK 94 95 100 100 4.4-4.6 4898/3.0=81, 4843/3.0=74...(12) HG LEU 34 + HA MET 48 OK 84 99 85 100 5.1-5.5 2.1/4692=86, 158/4704=71...(12) HD3 LYS 64 - HA MET 48 far 0 89 0 - 6.4-8.7 HG2 GLU 37 - HA MET 48 far 0 100 0 - 7.5-10.2 QB ALA 72 - HA MET 48 far 0 93 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 4847 from cnoeabs.peaks (1.37, 5.61, 52.17 ppm; 4.55 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 67 + HA MET 48 OK 100 100 100 100 3.9-4.2 4844/3.0=85...(12) HG2 LYS 68 + HA MET 48 OK 64 100 65 99 4.9-6.2 4865/2445=67, ~4852=43...(12) HB2 LYS 64 - HA MET 48 far 0 97 0 - 8.4-8.8 HB3 LYS 56 - HA MET 48 far 0 100 0 - 8.8-9.0 QB ALA 69 - HA MET 48 far 0 96 0 - 8.8-9.1 HG2 LYS 91 - HA MET 48 far 0 78 0 - 9.8-40.8 Violated in 0 structures by 0.00 A. Peak 4848 from cnoeabs.peaks (1.21, 5.61, 52.17 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 34 + HA MET 48 OK 97 97 100 100 3.2-3.5 4692=79, 2104/4876=61...(17) HG13 ILE 35 + HA MET 48 OK 73 73 100 99 2.1-3.7 4953/204=52, 2.1/4730=50...(13) HD2 LYS 68 - HA MET 48 far 0 83 0 - 6.0-6.6 HD3 LYS 68 - HA MET 48 far 0 81 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 4849 from cnoeabs.peaks (0.82, 5.61, 52.17 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 47 + HA MET 48 OK 100 100 100 100 3.6-3.8 202/3.0=80, 4837/4730=41...(21) HG3 LYS 68 + HA MET 48 OK 31 90 35 97 4.6-5.3 4852/3.0=45...(13) QG2 ILE 35 - HA MET 48 far 0 100 0 - 4.7-4.9 QG2 VAL 47 - HA MET 48 far 0 78 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 4850 from cnoeabs.peaks (0.65, 5.61, 52.17 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 35 + HA MET 48 OK 100 100 100 100 2.3-2.6 4730=100, 2.1/4727=88...(15) Violated in 0 structures by 0.00 A. Peak 4851 from cnoeabs.peaks (1.37, 1.79, 35.42 ppm; 3.78 A): 2 out of 9 assignments used, quality = 1.00: HG2 LYS 68 + HB2 MET 48 OK 100 100 100 100 2.9-3.8 4865/2446=50...(24) QB ALA 67 + HB2 MET 48 OK 99 100 100 99 4.0-4.2 5505/3.0=61, 4844/716=48...(14) HB2 LYS 64 - HG3 GLU 37 far 0 98 0 - 5.9-9.4 QB ALA 67 - HG3 GLU 37 far 0 99 0 - 7.0-8.6 QB ALA 69 - HB2 MET 48 far 0 89 0 - 7.4-7.6 HB2 LYS 64 - HB2 MET 48 far 0 99 0 - 7.8-8.1 HG2 LYS 44 - HG3 GLU 37 far 0 99 0 - 7.9-10.9 HG2 LYS 68 - HG3 GLU 37 far 0 99 0 - 9.1-13.7 HB3 LYS 56 - HB2 MET 48 far 0 97 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (0.81, 1.79, 35.42 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HG3 LYS 68 + HB2 MET 48 OK 100 100 100 100 2.3-3.0 5550/2446=71...(26) QG1 VAL 47 - HB2 MET 48 far 14 93 15 - 5.3-5.5 QG2 ILE 35 - HB2 MET 48 far 0 90 0 - 6.5-6.7 QG2 ILE 35 - HG3 GLU 37 far 0 88 0 - 8.0-9.9 QG1 VAL 47 - HG3 GLU 37 far 0 91 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 4853 from cnoeabs.peaks (0.81, 1.75, 35.42 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 68 + HB3 MET 48 OK 100 100 100 100 2.8-3.5 6101=78, 3028/5540=73...(27) QG1 VAL 47 + HB3 MET 48 OK 93 93 100 99 4.7-5.0 202/717=85, 4849/3.0=56...(11) QG2 ILE 35 - HB3 MET 48 far 0 90 0 - 6.9-7.0 QD1 LEU 23 - HB3 MET 48 far 0 83 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4854 from cnoeabs.peaks (1.22, 1.75, 35.42 ppm; 5.15 A increased from 4.85 A): 4 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HB3 MET 48 OK 100 100 100 100 5.1-5.3 4673/3.0=89, 4692/3.0=86...(12) HD2 LYS 68 + HB3 MET 48 OK 98 98 100 100 5.1-5.5 3.0/6101=65, 5.2/5540=59...(26) HG13 ILE 35 + HB3 MET 48 OK 94 95 100 100 4.8-5.7 4953/206=77, 4727/3.0=69...(9) HD3 LYS 68 + HB3 MET 48 OK 39 97 40 100 5.0-5.8 3.0/6101=65, 835/5533=60...(26) Violated in 0 structures by 0.00 A. Peak 4855 from cnoeabs.peaks (1.35, 2.53, 33.06 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.98: HG2 LYS 68 + HG2 MET 48 OK 90 90 100 100 1.8-3.7 1.8/4857=45...(31) QB ALA 67 + HG2 MET 48 OK 83 85 100 97 2.4-2.9 5505/1.8=52, 5504=43...(16) HB2 LYS 64 - HG2 MET 48 far 0 97 0 - 5.7-6.0 HB VAL 50 - HG2 MET 48 far 0 65 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 4856 from cnoeabs.peaks (1.21, 2.53, 33.06 ppm; 4.31 A increased from 4.06 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HG2 MET 48 OK 100 100 100 100 4.3-4.6 4673/1.8=88...(12) HD2 LYS 68 + HG2 MET 48 OK 93 93 100 100 3.7-4.1 3.0/4857=66, 3.5/4894=54...(33) HD3 LYS 68 + HG2 MET 48 OK 92 92 100 100 3.1-4.2 3.0/4857=66, 3.5/4894=54...(35) HG13 ILE 35 - HG2 MET 48 far 0 87 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 4857 from cnoeabs.peaks (0.80, 2.53, 33.06 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 68 + HG2 MET 48 OK 99 99 100 100 2.0-3.1 4868/2448=73...(31) QG1 VAL 47 - HG2 MET 48 far 0 71 0 - 5.8-6.0 QG2 ILE 35 - HG2 MET 48 far 0 65 0 - 7.9-8.1 QD1 LEU 73 - HG2 MET 48 far 0 81 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 4858 from cnoeabs.peaks (0.70, 2.53, 33.06 ppm; 5.54 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 64 + HG2 MET 48 OK 99 99 100 100 4.3-5.1 4869/2448=93...(15) QG1 VAL 50 - HG2 MET 48 far 0 100 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 4859 from cnoeabs.peaks (1.50, 2.35, 33.06 ppm; 4.93 A increased from 4.64 A): 2 out of 6 assignments used, quality = 0.91: QB ALA 71 + HG3 MET 48 OK 87 87 100 100 4.5-4.7 5659/3.0=77, 5653/1.8=65...(12) HD3 LYS 64 + HG3 MET 48 OK 35 78 45 100 4.9-7.1 5439/3.3=57, 2.9/4863=57...(14) HG LEU 34 - HG3 MET 48 far 0 95 0 - 6.3-6.8 HG2 GLU 37 - HG3 MET 48 far 0 100 0 - 7.6-9.9 QB ALA 72 - HG3 MET 48 far 0 98 0 - 7.8-8.3 HB2 ARG 45 - HG3 MET 48 far 0 99 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 4860 from cnoeabs.peaks (1.36, 2.35, 33.06 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 67 + HG3 MET 48 OK 92 93 100 99 1.8-1.8 5505=76, 5504/1.8=35...(17) HG2 LYS 68 + HG3 MET 48 OK 63 97 65 100 3.5-5.4 4855/1.8=38, ~4857=34...(28) HB2 LYS 64 - HG3 MET 48 far 0 100 0 - 6.1-6.4 QB ALA 69 - HG3 MET 48 far 0 63 0 - 6.8-7.2 HG2 LYS 44 - HG3 MET 48 far 0 95 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 4861 from cnoeabs.peaks (1.21, 2.35, 33.06 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 34 + HG3 MET 48 OK 96 97 100 100 3.5-3.9 4673=90, 4679/3.3=60...(15) HG13 ILE 35 - HG3 MET 48 far 0 73 0 - 4.6-6.3 HD3 LYS 68 - HG3 MET 48 far 0 81 0 - 4.7-5.9 HD2 LYS 68 - HG3 MET 48 far 0 83 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 4862 from cnoeabs.peaks (0.80, 2.35, 33.06 ppm; 4.63 A increased from 4.36 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 68 + HG3 MET 48 OK 99 99 100 100 3.6-4.7 4857/1.8=89, 4868/3.3=79...(28) QG1 VAL 47 + HG3 MET 48 OK 67 71 100 95 4.5-4.7 4.3/719=58, 3.2/4830=52...(9) QG2 ILE 35 - HG3 MET 48 far 0 65 0 - 7.0-7.2 QD1 LEU 73 - HG3 MET 48 far 0 81 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4863 from cnoeabs.peaks (0.69, 2.35, 33.06 ppm; 5.55 A): 1 out of 2 assignments used, quality = 0.97: HG3 LYS 64 + HG3 MET 48 OK 97 97 100 100 4.2-5.2 4869/3.3=84, 4858/1.8=82...(15) QG1 VAL 50 - HG3 MET 48 far 0 100 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 4864 from cnoeabs.peaks (1.46, 1.93, 17.04 ppm; 3.72 A increased from 2.98 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 64 + QE MET 48 OK 100 100 100 100 2.0-4.2 5438=74, 1.8/5439=58...(16) HB3 LYS 64 + QE MET 48 OK 85 85 100 100 3.3-3.9 5431=56, 3.0/4869=55...(17) HG2 LYS 65 - QE MET 48 far 0 93 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 4865 from cnoeabs.peaks (1.38, 1.93, 17.04 ppm; 3.11 A increased from 2.93 A): 1 out of 7 assignments used, quality = 0.90: HG2 LYS 68 + QE MET 48 OK 90 90 100 99 1.9-3.1 1.8/4868=60, 5551=37...(27) QB ALA 67 - QE MET 48 far 0 95 0 - 4.0-4.2 HB2 LYS 64 - QE MET 48 far 0 78 0 - 4.5-4.9 HG2 LYS 31 - QE MET 48 far 0 73 0 - 6.3-8.0 QB ALA 69 - QE MET 48 far 0 100 0 - 6.7-6.8 HG2 LYS 44 - QE MET 48 far 0 93 0 - 9.6-12.4 HB3 LYS 56 - QE MET 48 far 0 99 0 - 9.6-9.9 Violated in 3 structures by 0.00 A. Peak 4866 from cnoeabs.peaks (1.21, 1.93, 17.04 ppm; 2.82 A): 3 out of 4 assignments used, quality = 1.00: HD2 LYS 68 + QE MET 48 OK 90 93 100 96 1.9-2.2 3.0/4865=40, 3.0/4868=36...(29) HD3 LYS 68 + QE MET 48 OK 89 92 100 97 2.1-2.9 3.0/4865=40, 3.0/4868=36...(30) QD1 LEU 34 + QE MET 48 OK 88 100 90 98 3.1-3.5 4679=56, 2106/6035=34...(19) HG13 ILE 35 - QE MET 48 far 0 87 0 - 5.2-6.5 Violated in 0 structures by 0.00 A. Peak 4867 from cnoeabs.peaks (1.06, 1.93, 17.04 ppm; 4.44 A increased from 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 34 + QE MET 48 OK 100 100 100 100 4.1-4.4 2.1/4679=90, 3.1/6035=77...(13) QG2 VAL 66 - QE MET 48 far 0 85 0 - 7.4-7.6 QG2 THR 38 - QE MET 48 far 0 85 0 - 9.0-9.7 HG2 LYS 56 - QE MET 48 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 4868 from cnoeabs.peaks (0.79, 1.93, 17.04 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.97: HG3 LYS 68 + QE MET 48 OK 97 97 100 100 1.8-2.4 1.8/4865=79, 5550=55...(28) QG1 VAL 47 - QE MET 48 far 0 57 0 - 5.9-6.1 QD1 LEU 30 - QE MET 48 far 0 78 0 - 8.4-8.8 QD1 LEU 73 - QE MET 48 far 0 90 0 - 8.7-9.6 QD1 LEU 23 - QE MET 48 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (0.70, 1.93, 17.04 ppm; 3.85 A increased from 3.42 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 64 + QE MET 48 OK 100 100 100 100 3.4-3.8 6191=69, 1.8/4870=60...(16) QG2 VAL 20 - QE MET 48 far 0 73 0 - 4.8-5.1 QG1 VAL 50 - QE MET 48 far 0 98 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 4870 from cnoeabs.peaks (0.59, 1.93, 17.04 ppm; 4.40 A increased from 3.91 A): 1 out of 1 assignment used, quality = 1.00: HG2 LYS 64 + QE MET 48 OK 100 100 100 100 2.1-4.3 1.8/4869=89, 5433=74...(20) Violated in 0 structures by 0.00 A. Peak 4876 from cnoeabs.peaks (4.98, 5.61, 52.17 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 34 + HA MET 48 OK 100 100 100 100 2.4-2.6 4699=83, 155/4704=54...(18) Violated in 0 structures by 0.00 A. Peak 4877 from cnoeabs.peaks (3.54, 1.75, 35.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 68 + HB3 MET 48 OK 100 100 100 100 2.0-2.4 5540=99, 4195/4898=70...(22) HB3 SER 36 - HB3 MET 48 far 0 63 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4878 from cnoeabs.peaks (3.54, 1.79, 35.42 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 68 + HB2 MET 48 OK 100 100 100 100 2.9-3.2 5540/1.8=87, 4880/3.0=62...(22) Violated in 0 structures by 0.00 A. Peak 4879 from cnoeabs.peaks (3.29, 2.53, 33.06 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 64 + HG2 MET 48 OK 99 99 100 100 3.2-3.7 4885/2448=81...(14) Violated in 0 structures by 0.00 A. Peak 4880 from cnoeabs.peaks (3.53, 2.53, 33.06 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 68 + HG2 MET 48 OK 99 99 100 100 2.5-2.9 5540/3.0=66, 4882/1.8=64...(27) Violated in 0 structures by 0.00 A. Peak 4881 from cnoeabs.peaks (3.29, 2.35, 33.06 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.97: HA LYS 64 + HG3 MET 48 OK 97 97 100 100 3.4-3.6 5426=97, 4879/1.8=83...(12) HB3 TYR 70 - HG3 MET 48 far 0 60 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 4882 from cnoeabs.peaks (3.53, 2.35, 33.06 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 68 + HG3 MET 48 OK 99 99 100 100 3.5-4.1 4880/1.8=89, 5538=80...(23) Violated in 0 structures by 0.00 A. Peak 4883 from cnoeabs.peaks (2.73, 1.93, 17.04 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.98: HE3 LYS 64 + QE MET 48 OK 86 97 90 98 1.9-4.9 3.0/5438=54, 3.0/5439=50...(12) HE2 LYS 64 + QE MET 48 OK 84 95 90 98 2.0-4.7 3.0/5438=54, 3.0/5439=50...(13) HE3 LYS 44 - QE MET 48 far 0 87 0 - 9.3-10.7 Violated in 3 structures by 0.02 A. Peak 4884 from cnoeabs.peaks (2.86, 1.93, 17.04 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.99: HB3 TYR 32 + QE MET 48 OK 99 100 100 99 2.8-3.0 4617=75, 1.8/4612=57...(13) HE2 LYS 65 - QE MET 48 far 0 78 0 - 5.2-9.4 HE3 LYS 65 - QE MET 48 far 0 68 0 - 5.6-9.2 HB3 ASN 63 - QE MET 48 far 0 100 0 - 7.1-8.7 HB3 ASN 24 - QE MET 48 far 0 100 0 - 9.8-10.4 HB2 ASN 18 - QE MET 48 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (3.29, 1.93, 17.04 ppm; 4.15 A increased from 3.90 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 64 + QE MET 48 OK 99 99 100 100 3.6-4.0 5425=97, 2822/4869=59...(17) Violated in 0 structures by 0.00 A. Peak 4886 from cnoeabs.peaks (3.53, 1.93, 17.04 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 68 + QE MET 48 OK 99 99 100 100 3.6-3.8 5539=73, 3.9/4865=61...(24) Violated in 0 structures by 0.00 A. Peak 4887 from cnoeabs.peaks (3.75, 1.93, 17.04 ppm; 5.30 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.87: HA LYS 65 + QE MET 48 OK 87 89 100 98 5.1-5.3 1050/4922=65...(7) HB2 SER 36 - QE MET 48 far 0 100 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 4888 from cnoeabs.peaks (3.79, 2.53, 33.06 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.93: HA ALA 67 + HG2 MET 48 OK 93 93 100 100 4.6-5.0 ~5505=96, 3.6/4915=94...(13) Violated in 0 structures by 0.00 A. Peak 4889 from cnoeabs.peaks (5.01, 2.53, 33.06 ppm; 6.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 4890 from cnoeabs.peaks (4.99, 2.35, 33.06 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.94: HA LEU 34 + HG3 MET 48 OK 94 96 100 99 4.3-4.5 2104/4861=63...(7) Violated in 3 structures by 0.01 A. Peak 4891 from cnoeabs.peaks (4.63, 1.93, 17.04 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.93: HA GLU 33 + QE MET 48 OK 93 100 100 94 3.5-3.7 149/4920=64...(5) HA ASN 63 - QE MET 48 far 0 99 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 4893 from cnoeabs.peaks (4.96, 1.93, 17.04 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 34 + QE MET 48 OK 96 97 100 99 2.9-3.1 3.0/6035=57...(9) HA TYR 32 - QE MET 48 far 8 81 10 - 4.1-4.4 Violated in 0 structures by 0.00 A. Peak 4894 from cnoeabs.peaks (1.59, 2.53, 33.06 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.98: HB2 LYS 68 + HG2 MET 48 OK 98 98 100 100 2.6-3.5 5544=74, 2.9/4857=70...(38) HD3 LYS 65 - HG2 MET 48 far 0 95 0 - 7.2-10.0 HD2 LYS 65 - HG2 MET 48 far 0 90 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 4895 from cnoeabs.peaks (1.52, 2.53, 33.06 ppm; 4.56 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 71 + HG2 MET 48 OK 100 100 100 100 4.4-4.5 4898/3.0=84...(14) HD3 LYS 64 + HG2 MET 48 OK 50 99 50 100 4.0-6.4 5439/2448=67...(14) QB ALA 72 - HG2 MET 48 far 0 71 0 - 7.0-7.3 HG LEU 34 - HG2 MET 48 far 0 100 0 - 7.2-7.6 HG2 GLU 37 - HG2 MET 48 far 0 90 0 - 8.6-10.9 HB3 LYS 44 - HG2 MET 48 far 0 76 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 4896 from cnoeabs.peaks (1.58, 2.35, 33.06 ppm; 5.34 A increased from 5.02 A): 1 out of 3 assignments used, quality = 0.85: HB2 LYS 68 + HG3 MET 48 OK 85 85 100 100 4.1-5.1 4894/1.8=90, 3.0/4882=81...(34) HD2 LYS 65 - HG3 MET 48 far 0 99 0 - 8.0-10.7 HD3 LYS 65 - HG3 MET 48 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 4897 from cnoeabs.peaks (1.36, 1.75, 35.42 ppm; 3.91 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 68 + HB3 MET 48 OK 100 100 100 100 3.3-4.2 5551/2447=48...(23) QB ALA 67 + HB3 MET 48 OK 98 99 100 100 2.9-3.2 5505/3.0=64, 4844/717=62...(19) QB ALA 69 - HB3 MET 48 far 0 78 0 - 6.4-6.6 HB2 LYS 64 - HB3 MET 48 far 0 100 0 - 8.0-8.3 QB ALA 89 - HB3 MET 48 far 0 99 0 - 9.1-28.7 HB3 LYS 56 - HB3 MET 48 far 0 92 0 - 9.4-9.7 HG2 LYS 91 - HB3 MET 48 far 0 96 0 - 9.9-38.0 Violated in 0 structures by 0.00 A. Peak 4898 from cnoeabs.peaks (1.52, 1.75, 35.42 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 71 + HB3 MET 48 OK 100 100 100 100 2.6-2.8 5659=86, 4195/5540=41...(16) QB ALA 72 - HB3 MET 48 far 0 71 0 - 6.1-6.4 HD3 LYS 64 - HB3 MET 48 far 0 99 0 - 6.2-8.7 HG LEU 34 - HB3 MET 48 far 0 100 0 - 7.7-8.2 HG2 GLU 37 - HB3 MET 48 far 0 90 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 4904 from cnoeabs.peaks (8.98, 5.61, 52.17 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H ILE 35 + HA MET 48 OK 100 100 100 100 2.4-2.6 4704=99, 155/4876=61...(19) Violated in 0 structures by 0.00 A. Peak 4905 from cnoeabs.peaks (7.56, 5.61, 52.17 ppm; 5.25 A): 1 out of 1 assignment used, quality = 1.00: H SER 36 + HA MET 48 OK 100 100 100 100 4.1-4.2 161/4704=95...(11) Violated in 0 structures by 0.00 A. Peak 4906 from cnoeabs.peaks (8.82, 5.61, 52.17 ppm; 5.92 A): 2 out of 3 assignments used, quality = 0.97: H GLY 59 + HA MET 48 OK 93 93 100 100 4.6-4.8 5337/3.0=93, 5319/3.0=88...(11) H LEU 34 + HA MET 48 OK 57 57 100 100 4.9-5.0 3.0/4876=100...(13) H PHE 57 - HA MET 48 far 0 73 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 4907 from cnoeabs.peaks (6.81, 1.79, 35.42 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 32 + HB2 MET 48 OK 99 99 100 100 3.7-4.0 4606=99, 4925/2446=76...(15) Violated in 0 structures by 0.00 A. Peak 4908 from cnoeabs.peaks (6.82, 1.75, 35.42 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + HB3 MET 48 OK 100 100 100 100 4.1-4.3 4606/1.8=96...(12) QE TYR 70 - HB3 MET 48 far 0 83 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 4909 from cnoeabs.peaks (7.98, 1.75, 35.42 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: H LYS 68 + HB3 MET 48 OK 100 100 100 100 3.7-3.9 3.0/5540=99, 5537/3.0=99...(15) Violated in 0 structures by 0.00 A. Peak 4910 from cnoeabs.peaks (8.85, 1.75, 35.42 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.87: H GLY 59 + HB3 MET 48 OK 87 87 100 100 3.8-4.1 4903/717=93...(9) Violated in 0 structures by 0.00 A. Peak 4911 from cnoeabs.peaks (8.84, 1.79, 35.42 ppm; 6.06 A): 1 out of 1 assignment used, quality = 1.00: H GLY 59 + HB2 MET 48 OK 100 100 100 100 5.1-5.3 5319/1.8=100...(7) Violated in 0 structures by 0.00 A. Peak 4912 from cnoeabs.peaks (6.83, 2.53, 33.06 ppm; 5.69 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 32 + HG2 MET 48 OK 98 98 100 100 4.7-4.8 4606/3.0=92, 4605/3.3=90...(21) QE TYR 70 - HG2 MET 48 far 0 68 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 4913 from cnoeabs.peaks (7.41, 2.53, 33.06 ppm; 6.12 A): 1 out of 1 assignment used, quality = 1.00: H ALA 67 + HG2 MET 48 OK 100 100 100 100 4.6-4.8 315/4915=96, ~5505=87...(13) Violated in 0 structures by 0.00 A. Peak 4914 from cnoeabs.peaks (7.53, 2.53, 33.06 ppm; 5.99 A): 1 out of 2 assignments used, quality = 0.99: H ALA 69 + HG2 MET 48 OK 99 99 100 100 4.8-5.0 1000/4915=95...(11) H ASN 63 - HG2 MET 48 far 0 99 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 4915 from cnoeabs.peaks (7.99, 2.53, 33.06 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: H LYS 68 + HG2 MET 48 OK 99 99 100 100 2.6-2.7 5537=95, 5536/1.8=67...(26) Violated in 0 structures by 0.00 A. Peak 4916 from cnoeabs.peaks (7.42, 2.35, 33.06 ppm; 6.08 A): 1 out of 1 assignment used, quality = 1.00: H ALA 67 + HG3 MET 48 OK 100 100 100 100 4.3-4.7 828/5505=100...(12) Violated in 0 structures by 0.00 A. Peak 4917 from cnoeabs.peaks (7.99, 2.35, 33.06 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: H LYS 68 + HG3 MET 48 OK 99 99 100 100 3.2-3.7 5536=98, 5537/1.8=94...(18) Violated in 0 structures by 0.00 A. Peak 4918 from cnoeabs.peaks (8.99, 2.35, 33.06 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.99: H ILE 35 + HG3 MET 48 OK 99 99 100 100 4.6-4.9 4735=97, 4704/4.0=86...(8) Violated in 0 structures by 0.00 A. Peak 4919 from cnoeabs.peaks (8.98, 1.93, 17.04 ppm; 4.75 A increased from 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ILE 35 + QE MET 48 OK 100 100 100 100 4.6-4.7 155/4893=84...(9) Violated in 1 structures by 0.00 A. Peak 4920 from cnoeabs.peaks (8.79, 1.93, 17.04 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 34 + QE MET 48 OK 100 100 100 100 3.6-3.9 3.0/4893=70, 664/6035=69...(10) H PHE 57 - QE MET 48 far 0 100 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 4921 from cnoeabs.peaks (8.66, 1.93, 17.04 ppm; 5.61 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.90: H TYR 32 + QE MET 48 OK 90 90 100 100 5.4-5.6 4.0/4884=87...(6) H GLN 58 - QE MET 48 far 0 78 0 - 9.3-9.5 Violated in 1 structures by 0.00 A. Peak 4922 from cnoeabs.peaks (7.98, 1.93, 17.04 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H LYS 68 + QE MET 48 OK 100 100 100 100 4.2-4.4 5535=95, 5537/2448=68...(17) Violated in 0 structures by 0.00 A. Peak 4923 from cnoeabs.peaks (7.03, 1.93, 17.04 ppm; 5.92 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 46 + QE MET 48 OK 97 97 100 100 4.9-5.6 4811/4679=87...(9) HD2 HIS 10 - QE MET 48 far 0 78 0 - 9.6-18.6 HE ARG 45 - QE MET 48 far 0 76 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4924 from cnoeabs.peaks (6.67, 1.93, 17.04 ppm; 5.97 A increased from 5.31 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + QE MET 48 OK 99 99 100 100 5.6-5.8 2.2/4925=100...(14) Violated in 0 structures by 0.00 A. Peak 4925 from cnoeabs.peaks (6.82, 1.93, 17.04 ppm; 4.11 A increased from 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + QE MET 48 OK 100 100 100 100 3.8-4.0 4605=83, 2.5/4884=78...(18) QE TYR 70 - QE MET 48 far 0 92 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 4929 from cnoeabs.peaks (8.83, 5.67, 54.09 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.99: H GLY 59 + HA GLU 49 OK 98 98 100 100 3.6-3.8 5336=96, 264/4946=78...(10) H PHE 57 + HA GLU 49 OK 59 60 100 99 4.2-4.3 5028/211=69, 5244=48...(10) Violated in 0 structures by 0.00 A. Peak 4930 from cnoeabs.peaks (8.64, 5.67, 54.09 ppm; 6.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 58 + HA GLU 49 OK 100 100 100 100 4.3-4.3 3.0/4946=100, 5299=98...(18) H VAL 47 - HA GLU 49 far 0 96 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 4933 from cnoeabs.peaks (4.75, 5.67, 54.09 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 50 + HA GLU 49 OK 100 100 100 100 4.5-4.5 3.0/211=100, 3.2/4962=96...(14) Violated in 0 structures by 0.00 A. Peak 4934 from cnoeabs.peaks (8.21, 1.84, 35.84 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 58 + HB2 GLU 49 OK 99 99 100 100 3.9-4.2 5307/4963=71...(21) H LYS 56 - HB2 GLU 49 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 4935 from cnoeabs.peaks (8.80, 2.02, 38.62 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: H PHE 57 + HG2 GLU 49 OK 100 100 100 100 3.4-4.2 5251/1.8=85, 5252=75...(15) H LEU 34 - HG2 GLU 49 far 0 99 0 - 8.4-9.0 H GLY 54 - HG2 GLU 49 far 0 87 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4936 from cnoeabs.peaks (8.21, 2.02, 38.62 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 58 + HG2 GLU 49 OK 99 99 100 100 2.5-3.5 4941/1.8=77, 502/4973=70...(18) H LYS 56 - HG2 GLU 49 far 0 100 0 - 6.0-6.3 Violated in 0 structures by 0.00 A. Peak 4937 from cnoeabs.peaks (8.80, 2.02, 35.84 ppm; 5.82 A increased from 5.48 A): 1 out of 2 assignments used, quality = 0.99: H PHE 57 + HB3 GLU 49 OK 99 99 100 100 5.4-5.7 5251/3.0=93, 5244/3.0=90...(10) H LEU 34 - HB3 GLU 49 far 0 95 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 4938 from cnoeabs.peaks (8.22, 2.02, 35.84 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.98: HE21 GLN 58 + HB3 GLU 49 OK 98 98 100 100 2.8-3.1 5307/4970=65...(24) H LYS 56 - HB3 GLU 49 far 0 83 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 4940 from cnoeabs.peaks (8.80, 1.93, 38.62 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H PHE 57 + HG3 GLU 49 OK 100 100 100 100 2.7-3.3 5251=99, 4935/1.8=91...(12) H LEU 34 - HG3 GLU 49 far 0 99 0 - 8.2-8.9 H GLY 54 - HG3 GLU 49 far 0 87 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 4941 from cnoeabs.peaks (8.20, 1.93, 38.62 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.95: HE21 GLN 58 + HG3 GLU 49 OK 95 95 100 100 4.1-4.5 4936/1.8=81, 4934/3.0=68...(15) H LYS 56 - HG3 GLU 49 far 0 100 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 4942 from cnoeabs.peaks (5.79, 1.93, 38.62 ppm; 5.43 A): 1 out of 1 assignment used, quality = 0.83: HA GLN 58 + HG3 GLU 49 OK 83 83 100 100 3.1-4.3 4943/1.8=81, 5298/3.7=75...(14) Violated in 0 structures by 0.00 A. Peak 4943 from cnoeabs.peaks (5.79, 2.02, 38.62 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.92: HA GLN 58 + HG2 GLU 49 OK 92 92 100 100 2.7-3.9 5298/3.7=84, 4942/1.8=82...(15) Violated in 0 structures by 0.00 A. Peak 4944 from cnoeabs.peaks (5.80, 2.02, 35.84 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 58 + HB3 GLU 49 OK 98 98 100 100 3.0-3.4 5298/3.0=91, 4945/1.8=76...(17) Violated in 0 structures by 0.00 A. Peak 4945 from cnoeabs.peaks (5.80, 1.84, 35.84 ppm; 5.22 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + HB2 GLU 49 OK 100 100 100 100 4.3-4.5 5298/3.0=95, 4944/1.8=84...(15) Violated in 0 structures by 0.00 A. Peak 4946 from cnoeabs.peaks (5.81, 5.67, 54.09 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + HA GLU 49 OK 100 100 100 100 1.9-2.0 5298=96, 5026/211=47...(20) Violated in 0 structures by 0.00 A. Peak 4948 from cnoeabs.peaks (4.66, 2.02, 38.62 ppm; 5.46 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 56 + HG2 GLU 49 OK 100 100 100 100 4.1-4.6 3.0/4974=88...(13) HA PHE 57 + HG2 GLU 49 OK 98 98 100 100 3.9-4.8 2.9/4935=85, ~5251=67...(10) HA GLU 33 - HG2 GLU 49 far 0 60 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 4949 from cnoeabs.peaks (4.76, 2.02, 38.62 ppm; 5.87 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 50 + HG2 GLU 49 OK 99 99 100 100 5.1-5.6 3.0/3966=97, ~215=84...(13) Violated in 0 structures by 0.00 A. Peak 4950 from cnoeabs.peaks (4.75, 1.93, 38.62 ppm; 5.67 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 50 + HG3 GLU 49 OK 99 99 100 100 3.6-4.3 3.0/215=98, 3.2/5014=77...(12) Violated in 0 structures by 0.00 A. Peak 4957 from cnoeabs.peaks (1.51, 5.67, 54.09 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 71 + HA GLU 49 OK 99 99 100 100 2.2-2.4 5640=97, 4991/211=65...(17) QB ALA 72 - HA GLU 49 far 0 83 0 - 6.5-6.7 HB2 LYS 56 - HA GLU 49 far 0 96 0 - 6.7-7.0 HD2 LYS 56 - HA GLU 49 far 0 85 0 - 8.1-8.7 HG LEU 34 - HA GLU 49 far 0 100 0 - 9.4-9.6 HD3 LYS 64 - HA GLU 49 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 4958 from cnoeabs.peaks (2.27, 5.67, 54.09 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLN 58 + HA GLU 49 OK 99 99 100 100 2.8-3.2 5294=99, 1.8/5295=75...(23) Violated in 0 structures by 0.00 A. Peak 4959 from cnoeabs.peaks (2.38, 5.67, 54.09 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLN 58 + HA GLU 49 OK 99 99 100 100 3.2-3.6 5295=99, 1.8/5294=87...(23) Violated in 0 structures by 0.00 A. Peak 4960 from cnoeabs.peaks (1.33, 5.67, 54.09 ppm; 6.12 A): 1 out of 5 assignments used, quality = 1.00: HB VAL 50 + HA GLU 49 OK 100 100 100 100 4.3-4.3 2.1/4962=100, 729/211=99...(9) HG2 LYS 91 - HA GLU 49 far 4 81 5 - 6.5-38.4 HG3 LYS 91 - HA GLU 49 far 0 81 0 - 6.8-40.0 QB ALA 60 - HA GLU 49 far 0 83 0 - 7.6-7.8 QB ALA 89 - HA GLU 49 far 0 68 0 - 8.8-29.2 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (0.81, 5.67, 54.09 ppm; 5.16 A increased from 4.85 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 47 + HA GLU 49 OK 98 98 100 100 4.9-5.0 5270/4946=77...(10) QG2 ILE 35 + HA GLU 49 OK 97 97 100 100 5.4-5.6 4747/3.0=86, 4964/3.0=79...(29) HG3 LYS 68 - HA GLU 49 far 0 97 0 - 6.2-6.5 QG2 VAL 47 - HA GLU 49 far 0 63 0 - 7.4-7.6 QD1 LEU 23 - HA GLU 49 far 0 71 0 - 8.7-9.0 QD2 LEU 73 - HA GLU 49 far 0 65 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 4962 from cnoeabs.peaks (0.68, 5.67, 54.09 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.94: QG1 VAL 50 + HA GLU 49 OK 94 95 100 100 3.7-3.8 5034=94, 730/211=81...(14) Violated in 0 structures by 0.00 A. Peak 4963 from cnoeabs.peaks (0.64, 1.84, 35.84 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.90: QD1 ILE 35 + HB2 GLU 49 OK 90 90 100 100 2.0-2.2 4970/1.8=73, 2.1/4986=58...(24) Violated in 0 structures by 0.00 A. Peak 4964 from cnoeabs.peaks (0.81, 1.84, 35.84 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.97: QG2 ILE 35 + HB2 GLU 49 OK 97 97 100 100 4.0-4.3 4747/1.8=89, 3.1/4963=72...(22) QG1 VAL 47 - HB2 GLU 49 far 0 98 0 - 5.4-5.7 HG3 LYS 68 - HB2 GLU 49 far 0 97 0 - 7.2-7.5 QG2 VAL 47 - HB2 GLU 49 far 0 63 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 4965 from cnoeabs.peaks (1.50, 2.02, 35.84 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 71 + HB3 GLU 49 OK 87 87 100 100 4.2-4.4 4988/1.8=72, 4957/3.0=70...(10) HB2 LYS 56 - HB3 GLU 49 far 0 100 0 - 6.3-6.6 HG LEU 34 - HB3 GLU 49 far 0 95 0 - 7.9-8.3 QB ALA 72 - HB3 GLU 49 far 0 98 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 4966 from cnoeabs.peaks (1.36, 2.02, 35.84 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.92: HB3 LYS 56 + HB3 GLU 49 OK 92 92 100 100 4.7-4.9 4980/3.0=72, ~5212=51...(11) HG2 LYS 91 - HB3 GLU 49 far 0 96 0 - 6.5-40.8 QB ALA 67 - HB3 GLU 49 far 0 99 0 - 6.6-6.9 HG3 LYS 91 - HB3 GLU 49 far 0 96 0 - 7.3-42.4 HD3 LYS 56 - HB3 GLU 49 far 0 57 0 - 8.0-8.5 HG2 LYS 68 - HB3 GLU 49 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 4967 from cnoeabs.peaks (1.22, 2.02, 35.84 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HG13 ILE 35 + HB3 GLU 49 OK 99 99 100 100 2.1-3.8 4745=91, 2.1/4970=86...(24) QD1 LEU 34 - HB3 GLU 49 far 0 99 0 - 6.5-6.9 HD2 LYS 68 - HB3 GLU 49 far 0 100 0 - 9.1-9.7 HD3 LYS 68 - HB3 GLU 49 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 4968 from cnoeabs.peaks (1.15, 2.02, 35.84 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 35 + HB3 GLU 49 OK 97 97 100 100 2.6-3.1 2.1/4970=87, 4986/1.8=84...(22) Violated in 0 structures by 0.00 A. Peak 4969 from cnoeabs.peaks (0.81, 2.02, 35.84 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 35 + HB3 GLU 49 OK 97 97 100 100 3.3-3.6 4747=91, 4964/1.8=67...(23) QG1 VAL 47 + HB3 GLU 49 OK 89 98 100 91 4.2-4.3 4837/4970=50...(8) QG2 VAL 47 - HB3 GLU 49 far 0 63 0 - 6.8-7.0 HG3 LYS 68 - HB3 GLU 49 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 4970 from cnoeabs.peaks (0.64, 2.02, 35.84 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.90: QD1 ILE 35 + HB3 GLU 49 OK 90 90 100 100 1.9-1.9 4963/1.8=77, 2.1/4745=59...(24) Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (1.51, 2.02, 38.62 ppm; 4.46 A): 2 out of 4 assignments used, quality = 1.00: HB2 LYS 56 + HG2 GLU 49 OK 99 99 100 100 4.1-4.8 1.8/4974=83, 5212=77...(11) QB ALA 71 + HG2 GLU 49 OK 66 95 70 100 4.1-5.1 4957/3.7=59, 4965/3.0=58...(11) HD2 LYS 56 - HG2 GLU 49 far 0 71 0 - 6.2-6.8 QB ALA 72 - HG2 GLU 49 far 0 93 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 4972 from cnoeabs.peaks (2.26, 2.02, 38.62 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.87: HG3 GLN 58 + HG2 GLU 49 OK 87 87 100 100 2.4-3.4 1.8/4973=76, 4983/1.8=63...(20) Violated in 0 structures by 0.00 A. Peak 4973 from cnoeabs.peaks (2.39, 2.02, 38.62 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 58 + HG2 GLU 49 OK 100 100 100 100 1.8-2.1 1.8/4972=78, 4984/1.8=60...(22) Violated in 0 structures by 0.00 A. Peak 4974 from cnoeabs.peaks (1.38, 2.02, 38.62 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.99: HB3 LYS 56 + HG2 GLU 49 OK 99 99 100 100 2.5-3.2 1.8/5212=60, 5213/1.8=55...(13) HD3 LYS 56 - HG2 GLU 49 far 0 98 0 - 6.0-6.9 HG2 LYS 31 - HG2 GLU 49 far 0 73 0 - 7.3-10.3 QB ALA 67 - HG2 GLU 49 far 0 95 0 - 7.8-8.7 HG2 LYS 68 - HG2 GLU 49 far 0 90 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4975 from cnoeabs.peaks (1.25, 2.02, 38.62 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.71: HG3 LYS 56 + HG2 GLU 49 OK 71 71 100 100 4.2-5.3 2.9/4974=81, 2.9/5212=69...(10) HG13 ILE 35 - HG2 GLU 49 far 7 71 10 - 4.1-6.0 Violated in 2 structures by 0.02 A. Peak 4976 from cnoeabs.peaks (1.14, 2.02, 38.62 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.99: HG12 ILE 35 + HG2 GLU 49 OK 99 99 100 100 4.6-5.4 2.1/4978=90, 3.2/4977=65...(22) Violated in 2 structures by 0.04 A. Peak 4977 from cnoeabs.peaks (0.81, 2.02, 38.62 ppm; 4.96 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.97: QG2 ILE 35 + HG2 GLU 49 OK 97 97 100 100 4.4-4.9 4747/3.0=83...(24) QG1 VAL 47 - HG2 GLU 49 far 10 98 10 - 5.3-5.8 QG2 VAL 47 - HG2 GLU 49 far 0 63 0 - 7.9-8.4 HG3 LYS 68 - HG2 GLU 49 far 0 97 0 - 8.7-9.5 QD1 LEU 23 - HG2 GLU 49 far 0 71 0 - 9.4-10.5 QD2 LEU 79 - HG2 GLU 49 far 0 63 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 4978 from cnoeabs.peaks (0.65, 2.02, 38.62 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HG2 GLU 49 OK 99 99 100 100 3.4-3.9 4982/1.8=67, 4963/3.0=63...(25) Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (1.51, 1.93, 38.62 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 71 + HG3 GLU 49 OK 99 99 100 100 3.9-4.6 4991/215=75, 5640/3.7=75...(14) HB2 LYS 56 + HG3 GLU 49 OK 96 96 100 100 4.1-4.7 1.8/4980=90, 5212/1.8=83...(9) HD2 LYS 56 - HG3 GLU 49 poor 17 85 20 - 5.4-6.4 QB ALA 72 - HG3 GLU 49 far 0 83 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 4980 from cnoeabs.peaks (1.37, 1.93, 38.62 ppm; 4.63 A): 1 out of 7 assignments used, quality = 0.97: HB3 LYS 56 + HG3 GLU 49 OK 97 97 100 100 2.4-3.0 5213=70, 4974/1.8=69...(12) HG2 LYS 91 - HG3 GLU 49 far 0 89 0 - 5.6-39.0 HG3 LYS 91 - HG3 GLU 49 far 0 89 0 - 5.8-40.6 HD3 LYS 56 - HG3 GLU 49 far 0 71 0 - 5.9-6.6 QB ALA 67 - HG3 GLU 49 far 0 100 0 - 8.1-8.7 HG2 LYS 68 - HG3 GLU 49 far 0 100 0 - 8.7-9.7 QB ALA 89 - HG3 GLU 49 far 0 96 0 - 9.7-29.8 Violated in 0 structures by 0.00 A. Peak 4981 from cnoeabs.peaks (0.82, 1.93, 38.62 ppm; 5.98 A increased from 4.79 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 35 + HG3 GLU 49 OK 100 100 100 100 5.4-5.7 4747/3.0=98, 4977/1.8=97...(23) QG1 VAL 47 + HG3 GLU 49 OK 65 100 65 100 6.1-6.7 4837/4982=82...(8) HG3 LYS 68 - HG3 GLU 49 far 0 90 0 - 8.4-8.6 QG2 VAL 47 - HG3 GLU 49 far 0 78 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4982 from cnoeabs.peaks (0.65, 1.93, 38.62 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HG3 GLU 49 OK 99 99 100 100 3.9-4.1 4978/1.8=87, 4963/3.0=72...(25) Violated in 0 structures by 0.00 A. Peak 4983 from cnoeabs.peaks (2.26, 1.93, 38.62 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.95: HG3 GLN 58 + HG3 GLU 49 OK 95 95 100 100 3.8-4.6 4972/1.8=89, 1.8/4984=75...(19) Violated in 0 structures by 0.00 A. Peak 4984 from cnoeabs.peaks (2.40, 1.93, 38.62 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 58 + HG3 GLU 49 OK 98 98 100 100 2.7-3.6 4973/1.8=91, 1.8/4983=83...(20) Violated in 0 structures by 0.00 A. Peak 4985 from cnoeabs.peaks (2.37, 1.84, 35.84 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.95: HG2 GLN 58 + HB2 GLU 49 OK 95 95 100 100 3.6-4.1 4959/3.0=66, 1.8/6044=64...(26) HG3 MET 48 - HB2 GLU 49 far 0 60 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 4986 from cnoeabs.peaks (1.15, 1.84, 35.84 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 35 + HB2 GLU 49 OK 97 97 100 100 3.8-4.4 2.1/4963=83, 1.8/4987=73...(22) Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.24, 1.84, 35.84 ppm; 4.55 A increased from 4.28 A): 1 out of 4 assignments used, quality = 0.93: HG13 ILE 35 + HB2 GLU 49 OK 93 93 100 100 3.7-4.5 2.1/4963=87, 1.8/4986=82...(21) QD1 LEU 34 - HB2 GLU 49 far 0 65 0 - 6.6-7.1 HD2 LYS 68 - HB2 GLU 49 far 0 87 0 - 8.5-9.0 HD3 LYS 68 - HB2 GLU 49 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4988 from cnoeabs.peaks (1.51, 1.84, 35.84 ppm; 4.84 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 71 + HB2 GLU 49 OK 99 99 100 100 4.7-4.8 5640/3.0=78, 4965/1.8=75...(10) HB2 LYS 56 - HB2 GLU 49 far 0 96 0 - 6.1-6.6 HD2 LYS 56 - HB2 GLU 49 far 0 85 0 - 7.2-8.2 HG LEU 34 - HB2 GLU 49 far 0 100 0 - 8.0-8.4 QB ALA 72 - HB2 GLU 49 far 0 83 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 4997 from cnoeabs.peaks (4.95, 1.32, 35.93 ppm; 4.30 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 32 + HB VAL 50 OK 100 100 100 100 3.3-3.4 5002/2.1=77, 6061/3.0=74...(11) HA LEU 34 - HB VAL 50 far 0 68 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 4999 from cnoeabs.peaks (4.94, 0.70, 18.31 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 32 + QG1 VAL 50 OK 99 99 100 100 4.8-4.8 5002/2.1=91, 6061/3.2=85...(11) Violated in 0 structures by 0.00 A. Peak 5000 from cnoeabs.peaks (4.67, 0.70, 18.31 ppm; 4.62 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 56 + QG1 VAL 50 OK 99 99 100 99 3.9-4.1 3.6/5041=68, 5001/2.1=62...(9) HA PHE 57 + QG1 VAL 50 OK 92 92 100 100 4.2-4.4 3.0/5015=85, 3.0/5016=79...(11) HA ASN 90 - QG1 VAL 50 far 0 100 0 - 9.7-25.3 Violated in 0 structures by 0.00 A. Peak 5001 from cnoeabs.peaks (4.66, 0.26, 21.31 ppm; 5.15 A increased from 4.85 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 56 + QG2 VAL 50 OK 100 100 100 100 4.9-5.0 5074/220=80...(10) HA PHE 57 - QG2 VAL 50 far 0 98 0 - 6.6-6.8 HA GLU 33 - QG2 VAL 50 far 0 60 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 5002 from cnoeabs.peaks (4.94, 0.26, 21.31 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HA TYR 32 + QG2 VAL 50 OK 100 100 100 100 3.3-3.6 6061/3.2=65, 4997/2.1=65...(10) Violated in 0 structures by 0.00 A. Peak 5003 from cnoeabs.peaks (4.23, 0.26, 21.31 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 30 + QG2 VAL 50 OK 100 100 100 100 3.2-3.4 4580=92, 1912/4586=73...(14) HA ASP 53 - QG2 VAL 50 far 0 97 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 5004 from cnoeabs.peaks (3.96, 0.26, 21.31 ppm; 5.55 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 72 + QG2 VAL 50 OK 100 100 100 100 3.4-3.7 5670/2.1=100, 5671=92...(11) HA ALA 71 - QG2 VAL 50 far 10 100 10 - 6.1-6.5 HA LEU 76 - QG2 VAL 50 far 0 76 0 - 7.6-7.9 HA PRO 19 - QG2 VAL 50 far 0 73 0 - 8.0-8.3 HA GLU 25 - QG2 VAL 50 far 0 98 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 5005 from cnoeabs.peaks (2.82, 0.26, 21.31 ppm; 5.70 A): 1 out of 3 assignments used, quality = 0.89: HB3 PHE 57 + QG2 VAL 50 OK 89 89 100 100 4.6-4.8 5258/2.1=89, ~5016=88...(16) HE2 LYS 56 - QG2 VAL 50 far 0 100 0 - 6.6-7.1 HE3 LYS 56 - QG2 VAL 50 far 0 98 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 5006 from cnoeabs.peaks (0.81, 1.32, 35.93 ppm; 6.05 A increased from 5.10 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 68 + HB VAL 50 OK 98 100 100 99 5.2-5.9 4611/4609=85...(6) QD1 LEU 23 + HB VAL 50 OK 83 83 100 100 5.9-6.4 ~4480=86, 4481/2.1=82...(7) QG1 VAL 47 - HB VAL 50 far 0 93 0 - 8.2-8.4 QG2 ILE 35 - HB VAL 50 far 0 90 0 - 8.7-8.9 QD2 LEU 79 - HB VAL 50 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 5007 from cnoeabs.peaks (0.91, 1.32, 35.93 ppm; 4.33 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 23 + HB VAL 50 OK 99 100 100 99 3.7-4.0 4480/2.1=79, 5024/2.1=62...(9) HB3 LEU 30 + HB VAL 50 OK 91 96 95 100 4.7-5.8 4582/2.1=78, ~4581=53...(15) QG2 VAL 52 + HB VAL 50 OK 56 60 100 94 4.3-4.4 5131/2.1=44, 5024/2.1=36...(10) QD1 LEU 76 - HB VAL 50 far 0 60 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 5008 from cnoeabs.peaks (1.51, 1.32, 35.93 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 71 + HB VAL 50 OK 99 99 100 100 2.9-3.3 5662/2.1=93...(13) QB ALA 72 + HB VAL 50 OK 82 83 100 99 3.7-4.1 ~5670=53, 5698/5031=43...(11) HG LEU 30 - HB VAL 50 far 0 65 0 - 7.6-7.8 HD2 LYS 56 - HB VAL 50 far 0 85 0 - 8.2-9.6 HB2 LYS 56 - HB VAL 50 far 0 96 0 - 8.5-8.7 HD3 LYS 64 - HB VAL 50 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 5010 from cnoeabs.peaks (2.51, 1.32, 35.93 ppm; 5.80 A increased from 5.46 A): 1 out of 2 assignments used, quality = 1.00: HB2 TYR 32 + HB VAL 50 OK 100 100 100 100 5.4-5.6 2.5/4609=100...(15) HG2 MET 48 - HB VAL 50 far 0 83 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 5012 from cnoeabs.peaks (1.78, 0.70, 18.31 ppm; 4.40 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 74 + QG1 VAL 50 OK 99 99 100 100 4.1-4.2 5719=94, 352/5748=69...(13) HG LEU 76 - QG1 VAL 50 far 0 71 0 - 5.4-5.8 HB2 MET 48 - QG1 VAL 50 far 0 97 0 - 6.0-6.2 HB2 LYS 31 - QG1 VAL 50 far 0 100 0 - 6.1-7.4 HG2 GLU 51 - QG1 VAL 50 far 0 71 0 - 6.2-6.3 HG3 GLU 51 - QG1 VAL 50 far 0 68 0 - 6.3-6.4 HB2 ARG 27 - QG1 VAL 50 far 0 99 0 - 6.6-7.0 HB2 LEU 73 - QG1 VAL 50 far 0 60 0 - 7.2-7.4 QE MET 11 - QG1 VAL 50 far 0 93 0 - 7.5-9.5 HB2 LYS 91 - QG1 VAL 50 far 0 97 0 - 7.7-28.9 HD3 LYS 78 - QG1 VAL 50 far 0 100 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 5013 from cnoeabs.peaks (2.00, 0.70, 18.31 ppm; 5.21 A increased from 4.39 A): 3 out of 7 assignments used, quality = 1.00: HG2 GLU 49 + QG1 VAL 50 OK 95 95 100 100 4.4-5.4 1.8/5014=87, 3966/730=84...(11) HB2 LEU 23 + QG1 VAL 50 OK 93 95 100 98 4.9-5.3 3.1/5024=62, ~4480=58...(9) HB3 GLU 49 + QG1 VAL 50 OK 92 92 100 100 5.6-5.8 3.0/5034=85, 4.3/730=83...(11) HB2 PRO 19 - QG1 VAL 50 far 4 76 5 - 5.8-6.1 HE3 LYS 68 - QG1 VAL 50 far 0 90 0 - 6.4-7.9 HB3 PRO 19 - QG1 VAL 50 far 0 85 0 - 7.1-7.4 HB2 LYS 78 - QG1 VAL 50 far 0 98 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 5014 from cnoeabs.peaks (1.94, 0.70, 18.31 ppm; 4.92 A): 1 out of 11 assignments used, quality = 0.96: HG3 GLU 49 + QG1 VAL 50 OK 96 97 100 100 3.8-4.1 215/730=87, 3.7/5034=71...(10) HB2 GLN 58 - QG1 VAL 50 far 0 76 0 - 6.4-6.5 HB2 LEU 76 - QG1 VAL 50 far 0 99 0 - 6.5-6.9 QE MET 48 - QG1 VAL 50 far 0 99 0 - 6.5-6.7 HG2 PRO 19 - QG1 VAL 50 far 0 78 0 - 6.7-7.0 HB VAL 20 - QG1 VAL 50 far 0 100 0 - 7.6-7.8 HD2 LYS 78 - QG1 VAL 50 far 0 89 0 - 7.6-9.1 HB2 GLU 77 - QG1 VAL 50 far 0 81 0 - 8.5-9.7 HB2 GLU 33 - QG1 VAL 50 far 0 100 0 - 8.5-8.7 HB3 GLU 22 - QG1 VAL 50 far 0 100 0 - 9.7-10.3 HB VAL 47 - QG1 VAL 50 far 0 99 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 5015 from cnoeabs.peaks (2.80, 0.70, 18.31 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 57 + QG1 VAL 50 OK 100 100 100 100 2.1-2.2 5258=64, 1.8/5016=60...(18) HE2 LYS 56 - QG1 VAL 50 far 0 90 0 - 7.0-7.5 HE3 LYS 56 - QG1 VAL 50 far 0 96 0 - 7.3-8.3 HB3 ASP 53 - QG1 VAL 50 far 0 89 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 5016 from cnoeabs.peaks (3.17, 0.70, 18.31 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 57 + QG1 VAL 50 OK 99 99 100 100 3.5-3.7 1.8/5015=84, 5256=72...(15) HD2 ARG 27 - QG1 VAL 50 far 0 95 0 - 7.9-8.5 HB2 PHE 80 - QG1 VAL 50 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 5017 from cnoeabs.peaks (3.97, 0.70, 18.31 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 71 + QG1 VAL 50 OK 99 100 100 99 3.7-4.1 2.1/5662=80...(13) HA ALA 72 + QG1 VAL 50 OK 99 99 100 100 1.9-2.1 5670=97, 4217/5763=56...(15) HA LEU 76 - QG1 VAL 50 far 0 60 0 - 6.7-6.9 HA PRO 19 - QG1 VAL 50 far 0 87 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 5018 from cnoeabs.peaks (1.52, 0.26, 21.31 ppm; 4.10 A): 3 out of 8 assignments used, quality = 1.00: QB ALA 71 + QG2 VAL 50 OK 100 100 100 100 4.1-4.4 5662/2.1=93, 4991/4.0=51...(16) HG LEU 30 + QG2 VAL 50 OK 78 78 100 100 4.4-4.6 2.1/6039=88, 2.1/4586=77...(10) QB ALA 72 + QG2 VAL 50 OK 70 71 100 99 3.2-3.7 ~5670=51, 2.1/5671=41...(13) HD2 LYS 56 - QG2 VAL 50 far 0 93 0 - 6.2-7.7 HG3 ARG 27 - QG2 VAL 50 far 0 100 0 - 6.6-7.2 HB2 LYS 56 - QG2 VAL 50 far 0 89 0 - 7.3-7.4 HB3 LYS 26 - QG2 VAL 50 far 0 100 0 - 7.4-7.9 HD3 LYS 64 - QG2 VAL 50 far 0 99 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 5019 from cnoeabs.peaks (1.67, 0.26, 21.31 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.98: HB2 LEU 30 + QG2 VAL 50 OK 89 89 100 100 2.2-3.5 1.8/4582=66, 3.1/6039=62...(13) HB3 GLU 51 + QG2 VAL 50 OK 84 98 90 95 4.2-4.3 735/220=58, 1.8/5021=39...(9) HB3 LYS 31 - QG2 VAL 50 poor 16 68 30 80 4.0-5.0 3.9/4602=40, 4.1/4609=25...(8) HD3 LYS 31 - QG2 VAL 50 far 0 100 0 - 5.1-5.7 HD2 LYS 31 - QG2 VAL 50 far 0 100 0 - 5.5-6.2 HB3 ARG 27 - QG2 VAL 50 far 0 73 0 - 5.7-6.0 HB3 LEU 73 - QG2 VAL 50 far 0 100 0 - 8.1-8.5 HG3 ARG 28 - QG2 VAL 50 far 0 96 0 - 8.5-10.7 HG2 ARG 28 - QG2 VAL 50 far 0 93 0 - 8.7-10.6 HG2 LYS 78 - QG2 VAL 50 far 0 65 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 5020 from cnoeabs.peaks (1.79, 0.26, 21.31 ppm; 5.17 A increased from 4.60 A): 3 out of 12 assignments used, quality = 1.00: HB2 LYS 31 + QG2 VAL 50 OK 100 100 100 100 3.9-5.0 3.9/5045=74, 4604=67...(11) HG2 GLU 51 + QG2 VAL 50 OK 82 83 100 99 5.1-5.2 4.9/220=73, 3.0/5021=70...(8) HG3 GLU 51 + QG2 VAL 50 OK 24 81 30 99 5.7-5.9 4.9/220=73, 3.0/5021=70...(8) HB2 ARG 27 - QG2 VAL 50 far 0 96 0 - 6.0-6.3 HG LEU 76 - QG2 VAL 50 far 0 83 0 - 6.1-6.6 QB ALA 74 - QG2 VAL 50 far 0 96 0 - 6.2-6.4 HB2 MET 48 - QG2 VAL 50 far 0 99 0 - 6.3-6.6 HB3 GLU 33 - QG2 VAL 50 far 0 65 0 - 6.3-6.8 HB2 ARG 28 - QG2 VAL 50 far 0 100 0 - 8.5-9.4 HB3 ARG 28 - QG2 VAL 50 far 0 81 0 - 8.7-9.5 QE MET 11 - QG2 VAL 50 far 0 85 0 - 8.8-10.8 HD3 LYS 78 - QG2 VAL 50 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 5021 from cnoeabs.peaks (1.97, 0.26, 21.31 ppm; 5.09 A increased from 4.79 A): 1 out of 12 assignments used, quality = 1.00: HB2 GLU 51 + QG2 VAL 50 OK 100 100 100 100 4.9-5.0 734/220=95, 5065=82...(9) HE3 LYS 68 - QG2 VAL 50 poor 20 78 25 - 5.5-7.3 HB2 PRO 19 - QG2 VAL 50 far 0 92 0 - 6.8-7.1 HB VAL 20 - QG2 VAL 50 far 0 65 0 - 7.4-7.6 HB2 GLU 33 - QG2 VAL 50 far 0 78 0 - 7.7-8.0 HG2 PRO 19 - QG2 VAL 50 far 0 100 0 - 7.7-8.0 HB2 LEU 76 - QG2 VAL 50 far 0 85 0 - 7.8-8.1 HB3 PRO 19 - QG2 VAL 50 far 0 85 0 - 8.2-8.5 HB2 GLN 58 - QG2 VAL 50 far 0 100 0 - 8.7-8.7 HB2 LYS 78 - QG2 VAL 50 far 0 60 0 - 9.0-9.3 HB2 GLU 25 - QG2 VAL 50 far 0 63 0 - 9.3-10.1 HB3 GLU 22 - QG2 VAL 50 far 0 78 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 5022 from cnoeabs.peaks (2.16, 0.26, 21.31 ppm; 5.96 A): 1 out of 3 assignments used, quality = 1.00: HB VAL 52 + QG2 VAL 50 OK 100 100 100 100 4.5-4.9 2.1/5131=97, 5118=92...(12) HG2 GLN 55 - QG2 VAL 50 far 0 99 0 - 8.5-9.1 HB3 MET 21 - QG2 VAL 50 far 0 97 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 5023 from cnoeabs.peaks (0.91, 0.26, 21.31 ppm; 2.83 A): 3 out of 6 assignments used, quality = 0.99: HB3 LEU 30 + QG2 VAL 50 OK 92 96 100 96 2.0-3.2 3.1/6039=36, 4582=35...(13) QD2 LEU 23 + QG2 VAL 50 OK 87 100 100 87 1.9-2.3 5024/2.1=38, 4480=34...(12) QG2 VAL 52 + QG2 VAL 50 OK 49 60 100 81 2.2-2.4 5131=35, 5024/2.1=22...(12) QD1 LEU 76 - QG2 VAL 50 far 0 60 0 - 6.0-6.3 QD1 LEU 85 - QG2 VAL 50 far 0 83 0 - 10.0-17.5 HD3 LYS 26 - QG2 VAL 50 far 0 96 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 5024 from cnoeabs.peaks (0.91, 0.70, 18.31 ppm; 2.84 A): 2 out of 5 assignments used, quality = 0.92: QD2 LEU 23 + QG1 VAL 50 OK 84 100 100 84 2.3-2.6 4480/2.1=33...(12) QG2 VAL 52 + QG1 VAL 50 OK 49 60 100 81 2.1-2.3 4671/5038=26...(13) HB3 LEU 30 - QG1 VAL 50 far 0 96 0 - 4.0-5.4 QD1 LEU 76 - QG1 VAL 50 far 0 60 0 - 5.4-5.7 QD1 LEU 85 - QG1 VAL 50 far 0 83 0 - 9.3-16.0 Violated in 0 structures by 0.00 A. Peak 5025 from cnoeabs.peaks (1.52, 0.70, 18.31 ppm; 3.01 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 71 + QG1 VAL 50 OK 100 100 100 100 2.5-2.8 5662=97, 4991/730=36...(23) QB ALA 72 + QG1 VAL 50 OK 66 71 100 93 2.9-3.2 2.1/5670=47, 4.2/5662=29...(14) HD2 LYS 56 - QG1 VAL 50 far 0 93 0 - 6.0-7.0 HG LEU 30 - QG1 VAL 50 far 0 78 0 - 6.2-6.5 HB2 LYS 56 - QG1 VAL 50 far 0 89 0 - 6.2-6.4 HG3 ARG 27 - QG1 VAL 50 far 0 100 0 - 7.3-7.7 HB3 LYS 26 - QG1 VAL 50 far 0 100 0 - 7.8-8.2 HD3 LYS 64 - QG1 VAL 50 far 0 99 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 5029 from cnoeabs.peaks (9.44, 1.32, 35.93 ppm; 5.03 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + HB VAL 50 OK 100 100 100 100 4.7-4.9 6062/3.0=84, 143/4997=82...(11) H GLU 49 + HB VAL 50 OK 97 97 100 100 4.8-4.9 4.6/729=64, 3.0/5032=56...(10) Violated in 0 structures by 0.00 A. Peak 5030 from cnoeabs.peaks (6.82, 1.32, 35.93 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 32 + HB VAL 50 OK 100 100 100 100 3.2-3.4 4609=100, 4613/2.1=64...(18) Violated in 0 structures by 0.00 A. Peak 5031 from cnoeabs.peaks (6.66, 1.32, 35.93 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HB VAL 50 OK 100 100 100 100 3.3-3.6 2.2/4609=86, 5036/2.1=77...(17) Violated in 0 structures by 0.00 A. Peak 5032 from cnoeabs.peaks (5.66, 1.32, 35.93 ppm; 5.69 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 49 + HB VAL 50 OK 96 96 100 100 4.3-4.3 5034/2.1=98, 211/729=93...(9) Violated in 0 structures by 0.00 A. Peak 5033 from cnoeabs.peaks (5.29, 0.70, 18.31 ppm; 5.90 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 51 + QG1 VAL 50 OK 100 100 100 100 4.0-4.1 5062=98, 3.0/219=97...(17) Violated in 0 structures by 0.00 A. Peak 5034 from cnoeabs.peaks (5.66, 0.70, 18.31 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 49 + QG1 VAL 50 OK 99 99 100 100 3.7-3.8 4962=91, 211/730=84...(14) Violated in 0 structures by 0.00 A. Peak 5035 from cnoeabs.peaks (5.79, 0.70, 18.31 ppm; 6.07 A): 1 out of 1 assignment used, quality = 0.92: HA GLN 58 + QG1 VAL 50 OK 92 92 100 100 4.5-4.6 5639/5662=97...(12) Violated in 0 structures by 0.00 A. Peak 5036 from cnoeabs.peaks (6.67, 0.70, 18.31 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + QG1 VAL 50 OK 99 99 100 100 3.4-3.7 4625/2.1=60, 5031/2.1=54...(18) Violated in 0 structures by 0.00 A. Peak 5037 from cnoeabs.peaks (6.82, 0.70, 18.31 ppm; 4.37 A increased from 4.12 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 32 + QG1 VAL 50 OK 100 100 100 100 4.2-4.4 4609/2.1=90, 2.2/5036=86...(18) HE21 GLN 55 - QG1 VAL 50 far 0 71 0 - 7.8-8.9 QE TYR 70 - QG1 VAL 50 far 0 83 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 5038 from cnoeabs.peaks (7.16, 0.70, 18.31 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 57 + QG1 VAL 50 OK 99 99 100 100 2.5-2.8 4673=97, 2.5/5015=68...(20) Violated in 0 structures by 0.00 A. Peak 5039 from cnoeabs.peaks (7.36, 0.70, 18.31 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: H ALA 75 + QG1 VAL 50 OK 100 100 100 100 3.8-3.9 5748=98, 866/5763=93...(13) QD TYR 70 - QG1 VAL 50 far 0 68 0 - 7.6-7.8 H GLU 25 - QG1 VAL 50 far 0 99 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 5040 from cnoeabs.peaks (8.35, 0.70, 18.31 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: H ALA 72 + QG1 VAL 50 OK 100 100 100 100 3.3-3.7 4063/5662=85...(16) H TYR 70 - QG1 VAL 50 far 0 87 0 - 6.8-7.0 H ARG 28 - QG1 VAL 50 far 0 100 0 - 9.1-9.6 H ASN 90 - QG1 VAL 50 far 0 73 0 - 9.2-24.1 Violated in 0 structures by 0.00 A. Peak 5041 from cnoeabs.peaks (8.81, 0.70, 18.31 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.87: H PHE 57 + QG1 VAL 50 OK 87 87 100 100 2.4-2.6 5248=79, 5028/730=67...(21) H GLY 59 - QG1 VAL 50 far 0 83 0 - 5.8-6.1 H LEU 34 - QG1 VAL 50 far 0 73 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 5043 from cnoeabs.peaks (9.44, 0.26, 21.31 ppm; 5.28 A increased from 4.97 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + QG2 VAL 50 OK 99 99 100 100 4.8-5.1 4649=99, 143/5002=90...(10) H GLU 49 + QG2 VAL 50 OK 99 100 100 100 5.7-5.8 ~5034=61, ~4962=60...(10) Violated in 0 structures by 0.00 A. Peak 5044 from cnoeabs.peaks (8.67, 0.26, 21.31 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.97: H TYR 32 + QG2 VAL 50 OK 97 97 100 100 3.9-4.4 3.0/5002=93, 4609=93...(12) H GLN 58 - QG2 VAL 50 far 0 63 0 - 7.4-7.5 Violated in 0 structures by 0.00 A. Peak 5045 from cnoeabs.peaks (8.50, 0.26, 21.31 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H LYS 31 + QG2 VAL 50 OK 100 100 100 100 1.9-2.0 4602=96, 128/4582=61...(15) Violated in 0 structures by 0.00 A. Peak 5046 from cnoeabs.peaks (7.16, 0.26, 21.31 ppm; 5.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 57 + QG2 VAL 50 OK 100 100 100 100 4.1-4.4 4673/2.1=100, ~5015=83...(17) Violated in 0 structures by 0.00 A. Peak 5047 from cnoeabs.peaks (6.81, 0.26, 21.31 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 32 + QG2 VAL 50 OK 99 99 100 100 3.3-3.5 4609/2.1=87, 4613=86...(23) HE21 GLN 55 - QG2 VAL 50 far 0 93 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 5048 from cnoeabs.peaks (6.66, 0.26, 21.31 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + QG2 VAL 50 OK 100 100 100 100 3.1-3.2 4627=92, 5036/2.1=77...(20) Violated in 0 structures by 0.00 A. Peak 5049 from cnoeabs.peaks (5.29, 0.26, 21.31 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 51 + QG2 VAL 50 OK 100 100 100 100 3.9-4.0 3.0/220=97, 5062/2.1=76...(18) Violated in 0 structures by 0.00 A. Peak 5055 from cnoeabs.peaks (2.15, 5.29, 53.99 ppm; 5.08 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 52 + HA GLU 51 OK 99 99 100 100 4.7-4.8 5109=99, 740/222=93...(12) HG2 GLN 55 - HA GLU 51 far 0 96 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 5056 from cnoeabs.peaks (2.82, 5.29, 53.99 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HE2 LYS 56 + HA GLU 51 OK 100 100 100 100 3.6-4.4 3.6/5229=65, 3.6/6053=60...(27) HE3 LYS 56 + HA GLU 51 OK 98 98 100 100 3.9-5.3 3.6/5229=65, 3.6/6053=60...(27) HB3 PHE 57 + HA GLU 51 OK 44 89 50 99 5.4-5.6 2.5/5085=79, 256/5243=77...(9) Violated in 0 structures by 0.00 A. Peak 5057 from cnoeabs.peaks (1.53, 5.29, 53.99 ppm; 4.75 A): 2 out of 5 assignments used, quality = 1.00: HD2 LYS 56 + HA GLU 51 OK 100 100 100 100 2.7-4.4 3.0/5229=70, 3.0/6053=65...(31) HB2 LYS 56 + HA GLU 51 OK 63 63 100 100 4.7-4.8 3.0/5073=84, 2.9/5229=70...(24) QB ALA 71 - HA GLU 51 far 0 98 0 - 6.6-6.9 HG LEU 30 - HA GLU 51 far 0 97 0 - 7.8-8.2 HG3 ARG 27 - HA GLU 51 far 0 97 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 5058 from cnoeabs.peaks (1.37, 5.29, 53.99 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 56 + HA GLU 51 OK 100 100 100 100 4.3-4.5 3.0/5073=84, 2.9/5229=69...(26) HD3 LYS 56 + HA GLU 51 OK 50 83 60 100 4.4-5.5 3.0/5229=69, 3.0/6053=64...(31) HG3 LYS 91 - HA GLU 51 far 0 78 0 - 8.0-38.2 HG2 LYS 91 - HA GLU 51 far 0 78 0 - 8.8-36.6 Violated in 0 structures by 0.00 A. Peak 5059 from cnoeabs.peaks (1.30, 5.29, 53.99 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.87: HG3 LYS 56 + HA GLU 51 OK 87 87 100 100 4.4-4.7 1.8/5229=89, 6053=87...(23) HB VAL 50 - HA GLU 51 far 0 65 0 - 5.9-5.9 HG3 LYS 31 - HA GLU 51 far 0 100 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 5060 from cnoeabs.peaks (1.06, 5.29, 53.99 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: HG2 LYS 56 + HA GLU 51 OK 99 99 100 100 2.7-3.1 5229=99, 1.8/6053=71...(23) Violated in 0 structures by 0.00 A. Peak 5061 from cnoeabs.peaks (0.93, 5.29, 53.99 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.94: QG2 VAL 52 + HA GLU 51 OK 94 95 100 100 3.8-4.0 5108=86, 4.0/222=69...(13) QG1 VAL 52 - HA GLU 51 far 0 87 0 - 5.5-5.5 HB3 LEU 30 - HA GLU 51 far 0 63 0 - 5.7-7.3 QD2 LEU 23 - HA GLU 51 far 0 95 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 5062 from cnoeabs.peaks (0.69, 5.29, 53.99 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 50 + HA GLU 51 OK 99 99 100 100 4.0-4.1 219/3.0=83, 2.1/5049=76...(17) QD2 LEU 76 - HA GLU 51 far 0 65 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 5063 from cnoeabs.peaks (0.26, 5.29, 53.99 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + HA GLU 51 OK 100 100 100 100 3.9-4.0 220/3.0=99, 5049=99...(18) Violated in 0 structures by 0.00 A. Peak 5064 from cnoeabs.peaks (1.05, 1.97, 31.04 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.96: HG2 LYS 56 + HB2 GLU 51 OK 96 96 100 100 1.9-2.0 5217=94, 5215/1.8=86...(26) Violated in 0 structures by 0.00 A. Peak 5065 from cnoeabs.peaks (0.24, 1.97, 31.04 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.85: QG2 VAL 50 + HB2 GLU 51 OK 85 85 100 100 4.9-5.0 5021=85, 220/734=81...(9) Violated in 0 structures by 0.00 A. Peak 5066 from cnoeabs.peaks (1.28, 1.68, 31.04 ppm; 5.17 A increased from 4.87 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 56 + HB3 GLU 51 OK 100 100 100 100 4.9-5.0 1.8/5215=96, 5218/1.8=91...(26) HG3 LYS 31 - HB3 GLU 51 lone 5 87 100 6 4.2-5.7 3.0/2517=3 Violated in 0 structures by 0.00 A. Peak 5067 from cnoeabs.peaks (1.06, 1.68, 31.04 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.99: HG2 LYS 56 + HB3 GLU 51 OK 99 99 100 100 3.5-3.7 5215=99, 5217/1.8=83...(27) Violated in 0 structures by 0.00 A. Peak 5068 from cnoeabs.peaks (0.25, 1.68, 31.04 ppm; 5.96 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + HB3 GLU 51 OK 97 97 100 100 4.2-4.3 220/2513=96, 5021/1.8=94...(10) Violated in 0 structures by 0.00 A. Peak 5069 from cnoeabs.peaks (2.82, 1.97, 31.04 ppm; 6.06 A): 2 out of 3 assignments used, quality = 1.00: HE2 LYS 56 + HB2 GLU 51 OK 100 100 100 100 2.0-2.7 3.6/5217=87, 3.6/5218=85...(27) HE3 LYS 56 + HB2 GLU 51 OK 100 100 100 100 2.9-4.3 3.6/5217=87, 3.6/5218=85...(27) HB3 PHE 57 - HB2 GLU 51 far 0 96 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 5070 from cnoeabs.peaks (2.81, 1.68, 31.04 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 56 + HB3 GLU 51 OK 100 100 100 100 4.1-5.7 3.6/5215=75, 3.6/5066=59...(28) HE2 LYS 56 + HB3 GLU 51 OK 100 100 100 100 3.2-4.1 3.6/5215=75, 3.6/5066=59...(28) HB3 PHE 57 - HB3 GLU 51 far 0 99 0 - 7.9-8.1 HB3 ASP 53 - HB3 GLU 51 far 0 63 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 5072 from cnoeabs.peaks (4.26, 5.29, 53.99 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 52 + HA GLU 51 OK 99 99 100 100 4.4-4.4 3.0/222=99, 5110=89...(15) HA ASP 53 - HA GLU 51 far 0 63 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 5073 from cnoeabs.peaks (4.67, 5.29, 53.99 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.96: HA LYS 56 + HA GLU 51 OK 96 97 100 100 2.0-2.2 6052=76, 5111/222=50...(22) HA PHE 57 - HA GLU 51 far 0 83 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 5075 from cnoeabs.peaks (1.55, 1.81, 36.41 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.94: HD2 LYS 56 + HG3 GLU 51 OK 87 87 100 100 2.2-4.1 3.0/5081=55, 3.0/5216=50...(31) HD2 LYS 56 + HG2 GLU 51 OK 52 87 60 100 3.8-5.8 ~5227=40, ~5081=40...(31) HG LEU 30 - HG2 GLU 51 far 0 97 0 - 7.0-7.4 HG LEU 30 - HG3 GLU 51 far 0 97 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 5076 from cnoeabs.peaks (2.80, 1.81, 36.41 ppm; 4.87 A): 4 out of 8 assignments used, quality = 1.00: HE3 LYS 56 + HG3 GLU 51 OK 96 96 100 100 2.1-3.6 3.6/5081=58, 3.6/5216=50...(27) HE3 LYS 56 + HG2 GLU 51 OK 95 96 100 100 3.7-5.2 ~5227=37, 6041/3.0=35...(26) HE2 LYS 56 + HG3 GLU 51 OK 90 90 100 100 2.0-3.0 3.6/5081=58, 3.6/5216=50...(27) HE2 LYS 56 + HG2 GLU 51 OK 90 90 100 100 3.6-4.3 ~5227=37, 6042/3.0=37...(26) HB3 ASP 53 - HG2 GLU 51 far 0 89 0 - 6.1-6.4 HB3 ASP 53 - HG3 GLU 51 far 0 89 0 - 6.3-6.7 HB3 PHE 57 - HG3 GLU 51 far 0 100 0 - 8.1-8.3 HB3 PHE 57 - HG2 GLU 51 far 0 100 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 5077 from cnoeabs.peaks (3.65, 1.81, 36.41 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 54 + HG2 GLU 51 OK 99 99 100 99 3.1-3.2 5161=49, 748/5155=45...(12) HA2 GLY 54 + HG3 GLU 51 OK 99 99 100 99 2.4-2.5 5161=48, 748/5155=45...(12) Violated in 0 structures by 0.00 A. Peak 5078 from cnoeabs.peaks (4.06, 1.81, 36.41 ppm; 5.73 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 54 + HG2 GLU 51 OK 100 100 100 100 4.5-4.7 ~5158=51, ~5156=50...(12) HA3 GLY 54 + HG3 GLU 51 OK 100 100 100 100 3.8-4.0 ~5158=51, 3.0/5155=50...(12) Violated in 0 structures by 0.00 A. Peak 5079 from cnoeabs.peaks (4.25, 1.81, 36.41 ppm; 5.75 A): 6 out of 6 assignments used, quality = 1.00: HA ASP 53 + HG3 GLU 51 OK 86 96 100 90 5.6-6.0 3.6/5155=48, 744/5136=43...(5) HA ASP 53 + HG2 GLU 51 OK 86 96 100 90 4.9-5.2 3.6/5155=48, 744/5136=43...(5) HA VAL 52 + HG2 GLU 51 OK 78 78 100 100 3.8-4.0 5072/3.9=58, ~223=55...(14) HA VAL 52 + HG3 GLU 51 OK 78 78 100 100 4.9-5.0 5072/3.9=58, ~223=55...(14) HA LEU 30 + HG2 GLU 51 OK 37 73 100 50 4.1-4.4 5053/4.9=33...(3) HA LEU 30 + HG3 GLU 51 OK 32 73 100 44 5.6-6.0 5053/4.9=33...(3) Violated in 0 structures by 0.00 A. Peak 5080 from cnoeabs.peaks (4.67, 1.81, 36.41 ppm; 5.34 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 56 + HG3 GLU 51 OK 99 99 100 100 4.1-4.3 5073/3.9=83, 4.0/5081=64...(13) HA LYS 56 + HG2 GLU 51 OK 99 99 100 99 5.0-5.3 5073/3.9=83, 5074/4.9=60...(12) HA PHE 57 - HG3 GLU 51 far 0 92 0 - 8.3-8.5 HA PHE 57 - HG2 GLU 51 far 0 92 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 5081 from cnoeabs.peaks (1.28, 1.81, 36.41 ppm; 4.98 A increased from 4.42 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 56 + HG3 GLU 51 OK 100 100 100 100 4.7-4.8 5218/3.0=72, 1.8/5216=68...(23) HG3 LYS 56 - HG2 GLU 51 far 0 100 0 - 6.0-6.1 HG3 LYS 31 - HG2 GLU 51 far 0 76 0 - 6.5-7.9 HG3 LYS 31 - HG3 GLU 51 far 0 76 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 5082 from cnoeabs.peaks (1.38, 1.81, 36.41 ppm; 5.11 A): 2 out of 10 assignments used, quality = 0.97: HD3 LYS 56 + HG3 GLU 51 OK 93 93 100 100 3.7-5.1 3.0/5081=70, 5227/3.0=67...(31) HD3 LYS 56 + HG2 GLU 51 OK 56 93 60 100 5.4-6.7 5227/3.0=67, ~5081=52...(31) HB3 LYS 56 - HG3 GLU 51 far 0 100 0 - 5.7-5.8 HG2 LYS 31 - HG2 GLU 51 far 0 60 0 - 6.5-8.3 HB3 LYS 56 - HG2 GLU 51 far 0 100 0 - 6.9-7.0 HG2 LYS 31 - HG3 GLU 51 far 0 60 0 - 7.2-9.2 HG2 LYS 91 - HG3 GLU 51 far 0 63 0 - 8.0-37.7 HG2 LYS 91 - HG2 GLU 51 far 0 63 0 - 8.4-36.5 HG3 LYS 91 - HG3 GLU 51 far 0 63 0 - 9.0-39.2 HG3 LYS 91 - HG2 GLU 51 far 0 63 0 - 9.4-38.1 Violated in 0 structures by 0.00 A. Peak 5083 from cnoeabs.peaks (1.06, 1.81, 36.41 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: HG2 LYS 56 + HG3 GLU 51 OK 100 100 100 100 3.2-3.8 5216=71, 5215/3.0=66...(22) HG2 LYS 56 + HG2 GLU 51 OK 100 100 100 100 4.5-4.9 5215/3.0=66, 5217/3.0=64...(22) Violated in 0 structures by 0.00 A. Peak 5084 from cnoeabs.peaks (8.80, 5.29, 53.99 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: H PHE 57 + HA GLU 51 OK 99 99 100 100 3.4-3.6 5243=99, 3991/5073=61...(17) H GLY 54 + HA GLU 51 OK 71 76 100 94 4.1-4.2 5090/3.0=41, 986/5200=40...(13) Violated in 0 structures by 0.00 A. Peak 5085 from cnoeabs.peaks (7.17, 5.29, 53.99 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.95: QD PHE 57 + HA GLU 51 OK 95 96 100 100 3.7-4.0 773/5243=68...(10) Violated in 0 structures by 0.00 A. Peak 5086 from cnoeabs.peaks (8.20, 5.29, 53.99 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.99: H LYS 56 + HA GLU 51 OK 99 99 100 100 4.0-4.1 5232=99, 3.0/5073=96...(14) HE21 GLN 58 - HA GLU 51 far 0 87 0 - 8.6-8.9 H LEU 79 - HA GLU 51 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 5088 from cnoeabs.peaks (8.35, 1.68, 31.04 ppm; 5.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 5089 from cnoeabs.peaks (8.59, 1.68, 31.04 ppm; 6.20 A): 0 out of 1 assignment used, quality = 0.00: H GLY 29 - HB3 GLU 51 far 0 99 0 - 8.4-9.1 Violated in 20 structures by 2.70 A. Peak 5090 from cnoeabs.peaks (8.81, 1.68, 31.04 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.59: H GLY 54 + HB3 GLU 51 OK 59 60 100 98 4.8-5.0 5156=59, 5158/1.8=50...(13) H PHE 57 - HB3 GLU 51 far 0 95 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 5091 from cnoeabs.peaks (8.78, 1.81, 36.41 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: H GLY 54 + HG3 GLU 51 OK 99 100 100 99 2.6-2.9 5155=50, 5155/1.8=45...(20) H GLY 54 + HG2 GLU 51 OK 99 100 100 99 2.4-2.6 5155=50, 5155/1.8=45...(20) H PHE 57 - HG3 GLU 51 far 0 93 0 - 6.0-6.2 H PHE 57 - HG2 GLU 51 far 0 93 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 5095 from cnoeabs.peaks (8.78, 4.27, 60.84 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H GLY 54 + HA VAL 52 OK 100 100 100 100 3.5-3.6 985/228=93, 233/4.8=61...(10) H PHE 57 - HA VAL 52 far 0 83 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 5096 from cnoeabs.peaks (8.02, 4.27, 60.84 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: H GLN 55 + HA VAL 52 OK 100 100 100 100 4.6-4.8 6133/3.0=98, 5143/228=89...(13) Violated in 0 structures by 0.00 A. Peak 5097 from cnoeabs.peaks (7.21, 4.27, 60.84 ppm; 5.24 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 57 + HA VAL 52 OK 100 100 100 100 4.9-5.1 4658/3.0=94, 4664/3.2=88...(16) QD PHE 80 - HA VAL 52 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 5100 from cnoeabs.peaks (7.20, 2.16, 33.84 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 57 + HB VAL 52 OK 97 97 100 100 2.2-2.6 4658=94, 4664/2.1=57...(16) QE PHE 57 - HG2 GLN 55 far 0 92 0 - 4.5-4.8 QD PHE 80 - HB VAL 52 far 0 100 0 - 6.9-7.2 H LYS 78 - HB VAL 52 far 0 100 0 - 7.4-7.7 H LYS 78 - HG2 GLN 55 far 0 98 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 5101 from cnoeabs.peaks (8.79, 0.94, 22.15 ppm; 4.76 A): 3 out of 4 assignments used, quality = 1.00: H PHE 57 + QG2 VAL 52 OK 97 97 100 100 4.2-4.7 773/5104=75...(11) H GLY 54 + QG1 VAL 52 OK 94 95 100 100 4.5-4.6 985/230=80, 4.6/5141=52...(9) H GLY 54 + QG2 VAL 52 OK 89 90 100 99 4.9-5.0 985/4.3=65, 5095/3.2=49...(9) H PHE 57 - QG1 VAL 52 far 0 100 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 5102 from cnoeabs.peaks (8.17, 0.94, 22.15 ppm; 5.04 A): 3 out of 5 assignments used, quality = 0.99: H ARG 27 + QG1 VAL 52 OK 95 97 100 98 4.2-4.7 617/5130=65, 4.9/6076=50...(8) H LEU 79 + QG1 VAL 52 OK 66 71 100 93 5.2-5.5 4.8/5132=76, 4.0/5842=44...(6) H ARG 27 + QG2 VAL 52 OK 54 92 90 65 4.9-5.8 615/5127=39, 616/6074=27...(4) H LEU 79 - QG2 VAL 52 far 0 66 0 - 5.8-6.4 H LEU 87 - QG1 VAL 52 far 0 76 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 5103 from cnoeabs.peaks (8.03, 0.94, 22.15 ppm; 4.47 A): 3 out of 4 assignments used, quality = 0.99: H GLN 55 + QG1 VAL 52 OK 96 97 100 100 4.6-4.8 6133/4.0=62...(14) H GLU 51 + QG2 VAL 52 OK 55 56 100 99 4.0-4.1 3.0/5108=69, 4.3/5131=66...(14) H GLN 55 + QG2 VAL 52 OK 37 92 40 99 4.9-5.3 6133/4.0=62...(12) H GLU 51 - QG1 VAL 52 far 0 60 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 5104 from cnoeabs.peaks (7.17, 0.94, 22.15 ppm; 3.30 A): 1 out of 6 assignments used, quality = 0.82: QD PHE 57 + QG2 VAL 52 OK 82 84 100 98 2.3-3.0 4671=57, 4667/2.1=35...(18) QD PHE 57 - QG1 VAL 52 far 0 89 0 - 4.7-4.9 QD PHE 80 - QG1 VAL 52 far 0 60 0 - 4.8-5.1 QD PHE 80 - QG2 VAL 52 far 0 56 0 - 5.7-6.0 H LYS 78 - QG2 VAL 52 far 0 66 0 - 6.6-7.2 H LYS 78 - QG1 VAL 52 far 0 71 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 5105 from cnoeabs.peaks (7.03, 0.94, 22.15 ppm; 3.84 A increased from 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 80 + QG1 VAL 52 OK 99 100 100 99 3.6-3.7 4725=75, 2.2/5106=61...(13) QE PHE 80 - QG2 VAL 52 far 0 97 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 5106 from cnoeabs.peaks (6.91, 0.94, 22.15 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.92: HZ PHE 80 + QG1 VAL 52 OK 92 92 100 100 3.5-3.8 4730=80, 2.2/5105=78...(13) HZ PHE 57 - QG2 VAL 52 far 0 80 0 - 4.9-5.6 HD22 ASN 90 - QG1 VAL 52 far 0 73 0 - 5.0-23.7 HZ PHE 57 - QG1 VAL 52 far 0 85 0 - 5.1-5.5 HZ PHE 80 - QG2 VAL 52 far 0 87 0 - 5.5-5.9 HD22 ASN 90 - QG2 VAL 52 far 0 68 0 - 7.4-24.5 Violated in 0 structures by 0.00 A. Peak 5107 from cnoeabs.peaks (6.81, 0.94, 22.15 ppm; 5.34 A): 2 out of 4 assignments used, quality = 0.92: HE21 GLN 55 + QG1 VAL 52 OK 89 93 100 96 4.0-5.6 5208/5141=59...(9) QD TYR 32 + QG2 VAL 52 OK 26 95 30 90 5.8-6.1 4613/5131=85...(4) HE21 GLN 55 - QG2 VAL 52 poor 18 88 20 - 5.7-7.2 QD TYR 32 - QG1 VAL 52 far 0 99 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 5108 from cnoeabs.peaks (5.28, 0.94, 22.15 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 51 + QG2 VAL 52 OK 96 96 100 100 3.8-4.0 5061=82, 222/4.0=67...(13) HA GLU 51 - QG1 VAL 52 far 0 99 0 - 5.5-5.5 Violated in 0 structures by 0.00 A. Peak 5109 from cnoeabs.peaks (5.29, 2.16, 33.84 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 51 + HB VAL 52 OK 100 100 100 100 4.7-4.8 5055=93, 222/740=93...(12) HA GLU 51 - HG2 GLN 55 far 0 98 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 5110 from cnoeabs.peaks (5.28, 4.27, 60.84 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 51 + HA VAL 52 OK 99 99 100 100 4.4-4.4 222/3.0=99, 5072=99...(15) Violated in 0 structures by 0.00 A. Peak 5115 from cnoeabs.peaks (0.76, 4.27, 60.84 ppm; 4.46 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 30 + HA VAL 52 OK 96 97 100 100 3.8-4.6 6033=94, 4.0/6130=67...(10) QD1 LEU 79 + HA VAL 52 OK 78 78 100 100 4.2-4.7 5117/3.0=65, 5134/228=61...(14) QD1 LEU 23 - HA VAL 52 poor 17 60 100 29 4.7-5.0 4481/5116=20, 1618/3.2=6...(4) QD2 LEU 79 - HA VAL 52 far 0 68 0 - 6.3-6.7 HG2 LYS 26 - HA VAL 52 far 0 97 0 - 9.9-10.4 QG2 VAL 20 - HA VAL 52 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 5116 from cnoeabs.peaks (0.26, 4.27, 60.84 ppm; 5.70 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + HA VAL 52 OK 100 100 100 100 4.0-4.1 5131/3.2=98...(15) Violated in 0 structures by 0.00 A. Peak 5117 from cnoeabs.peaks (0.74, 2.16, 33.84 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 79 + HB VAL 52 OK 99 99 100 100 2.0-3.0 5847=94, 5132/2.1=82...(15) QD1 LEU 79 - HG2 GLN 55 far 0 96 0 - 4.3-5.1 QD1 LEU 30 - HB VAL 52 far 0 65 0 - 4.4-5.6 QD2 LEU 76 - HB VAL 52 far 0 65 0 - 6.0-7.0 HG2 LYS 26 - HB VAL 52 far 0 100 0 - 9.0-10.0 QD1 LEU 30 - HG2 GLN 55 far 0 61 0 - 9.2-10.2 QG2 VAL 20 - HB VAL 52 far 0 95 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 5118 from cnoeabs.peaks (0.25, 2.16, 33.84 ppm; 5.59 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 50 + HB VAL 52 OK 92 92 100 100 4.5-4.9 5131/2.1=99, 5022=75...(12) QG2 VAL 50 - HG2 GLN 55 far 0 87 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 5119 from cnoeabs.peaks (1.50, 2.16, 33.84 ppm; 5.07 A): 2 out of 9 assignments used, quality = 0.97: HG3 ARG 27 + HB VAL 52 OK 90 90 100 100 4.4-5.0 6076/2.1=88, ~5130=77...(15) HG LEU 79 + HB VAL 52 OK 65 65 100 100 3.6-4.2 2.1/5117=100, ~5132=86...(13) HG LEU 79 - HG2 GLN 55 far 0 61 0 - 6.4-6.8 QB ALA 72 - HB VAL 52 far 0 98 0 - 6.5-6.9 HB2 LYS 56 - HG2 GLN 55 far 0 98 0 - 7.0-7.3 HB3 LYS 26 - HB VAL 52 far 0 90 0 - 7.3-7.9 QB ALA 71 - HB VAL 52 far 0 87 0 - 7.7-8.0 HG3 ARG 27 - HG2 GLN 55 far 0 86 0 - 8.3-9.5 HB2 LYS 56 - HB VAL 52 far 0 100 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 5120 from cnoeabs.peaks (1.51, 4.27, 60.84 ppm; 5.55 A): 2 out of 7 assignments used, quality = 1.00: HG3 ARG 27 + HA VAL 52 OK 100 100 100 100 4.2-5.1 6076/3.2=93, ~5130=71...(14) HG LEU 30 + HA VAL 52 OK 65 65 100 100 4.3-4.7 2.1/6033=94, 3.7/6130=93...(8) HD2 LYS 56 - HA VAL 52 far 0 85 0 - 6.4-8.1 QB ALA 72 - HA VAL 52 far 0 83 0 - 7.2-7.7 HB3 LYS 26 - HA VAL 52 far 0 100 0 - 8.0-8.2 QB ALA 71 - HA VAL 52 far 0 99 0 - 8.4-8.8 HB2 LYS 56 - HA VAL 52 far 0 96 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 5121 from cnoeabs.peaks (1.80, 4.27, 60.84 ppm; 5.08 A): 3 out of 8 assignments used, quality = 1.00: HG2 GLU 51 + HA VAL 52 OK 99 100 100 99 3.8-4.0 3.9/5072=59, ~223=43...(16) HG3 GLU 51 + HA VAL 52 OK 99 100 100 99 4.9-5.0 3.9/5072=59, ~223=43...(16) HB2 ARG 27 + HA VAL 52 OK 63 63 100 100 4.9-5.2 ~5130=46, ~6076=46...(17) HB2 LYS 31 - HA VAL 52 far 0 89 0 - 6.4-7.9 HB2 ARG 28 - HA VAL 52 far 0 89 0 - 8.1-9.5 HG LEU 76 - HA VAL 52 far 0 100 0 - 8.3-8.7 QB ALA 74 - HA VAL 52 far 0 63 0 - 8.7-9.0 HD3 LYS 78 - HA VAL 52 far 0 83 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 5122 from cnoeabs.peaks (3.95, 0.94, 22.15 ppm; 4.48 A): 2 out of 10 assignments used, quality = 0.68: HA ALA 72 + QG2 VAL 52 OK 54 94 100 58 3.7-4.1 5671/5131=48...(3) HA LEU 76 + QG1 VAL 52 OK 29 96 55 55 4.9-5.2 5774/5105=53, 6158/5102=4 HA LEU 23 - QG1 VAL 52 poor 11 81 40 34 4.9-5.4 4711/5105=28, 4555/5102=7 HA LEU 23 - QG2 VAL 52 lone 7 75 55 16 4.9-5.5 4711/5896=7, 3.9/1618=5...(4) HA LEU 76 - QG2 VAL 52 far 0 91 0 - 5.3-5.6 HA ALA 72 - QG1 VAL 52 far 0 98 0 - 5.7-6.2 HA ALA 71 - QG2 VAL 52 far 0 88 0 - 6.4-7.2 HA GLU 25 - QG1 VAL 52 far 0 83 0 - 7.9-8.4 HA GLU 25 - QG2 VAL 52 far 0 78 0 - 8.1-9.1 HA ALA 71 - QG1 VAL 52 far 0 93 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 5123 from cnoeabs.peaks (3.58, 0.94, 22.15 ppm; 5.37 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 27 + QG1 VAL 52 OK 100 100 100 100 3.8-4.4 1.8/5124=98, 4552=95...(19) HD3 ARG 27 - QG2 VAL 52 far 0 97 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 5124 from cnoeabs.peaks (3.17, 0.94, 22.15 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.94: HD2 ARG 27 + QG1 VAL 52 OK 94 95 100 100 2.6-3.3 3.0/5130=71, 2.9/6004=61...(20) HD2 ARG 27 - QG2 VAL 52 far 0 90 0 - 4.9-5.4 HB2 PHE 57 - QG2 VAL 52 far 0 96 0 - 5.1-5.8 HD2 ARG 28 - QG1 VAL 52 far 0 97 0 - 5.8-8.6 HB2 PHE 80 - QG1 VAL 52 far 0 99 0 - 6.4-6.9 HB2 PHE 57 - QG1 VAL 52 far 0 99 0 - 7.3-7.6 HB2 PHE 80 - QG2 VAL 52 far 0 96 0 - 7.4-7.8 HD2 ARG 28 - QG2 VAL 52 far 0 93 0 - 7.6-9.9 HD3 PRO 81 - QG1 VAL 52 far 0 92 0 - 8.3-8.8 HD3 PRO 81 - QG2 VAL 52 far 0 87 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 5125 from cnoeabs.peaks (2.90, 0.94, 22.15 ppm; 4.58 A): 2 out of 6 assignments used, quality = 1.00: HB2 ASP 53 + QG1 VAL 52 OK 100 100 100 100 2.6-4.0 1.8/5141=83, 745/230=73...(10) HB2 ASP 53 + QG2 VAL 52 OK 76 98 80 97 5.0-6.3 745/4.3=58, ~5141=57...(8) HB3 PHE 80 - QG1 VAL 52 far 0 95 0 - 7.1-7.6 HB2 ASN 24 - QG2 VAL 52 far 0 66 0 - 7.3-8.2 HB2 ASN 24 - QG1 VAL 52 far 0 71 0 - 8.0-8.4 HB3 PHE 80 - QG2 VAL 52 far 0 90 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 5126 from cnoeabs.peaks (2.79, 0.94, 22.15 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: HB3 ASP 53 + QG1 VAL 52 OK 95 97 100 99 2.6-4.1 5141=72, 5142/5132=58...(11) HB3 PHE 57 + QG2 VAL 52 OK 90 93 100 97 3.8-4.4 2.5/5104=80, ~6089=39...(10) HB3 ASP 53 - QG2 VAL 52 far 0 92 0 - 5.0-6.1 HB3 PHE 57 - QG1 VAL 52 far 0 97 0 - 6.3-6.6 HE2 LYS 56 - QG2 VAL 52 far 0 73 0 - 6.7-7.6 HE3 LYS 56 - QG2 VAL 52 far 0 82 0 - 7.0-8.1 HE2 LYS 56 - QG1 VAL 52 far 0 78 0 - 7.6-8.6 HE3 LYS 56 - QG1 VAL 52 far 0 87 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 5127 from cnoeabs.peaks (1.77, 0.94, 22.15 ppm; 3.72 A): 2 out of 21 assignments used, quality = 1.00: HB2 ARG 27 + QG1 VAL 52 OK 99 100 100 99 2.2-2.7 2.9/5130=58, 2.9/6076=46...(18) HB2 ARG 27 + QG2 VAL 52 OK 95 97 100 98 3.5-4.3 ~5130=32, ~6076=32...(20) HB3 GLN 55 - QG2 VAL 52 far 0 73 0 - 5.2-6.1 QB ALA 74 - QG2 VAL 52 far 0 97 0 - 5.4-5.8 HB3 GLN 55 - QG1 VAL 52 far 0 78 0 - 5.7-6.2 HB2 LYS 31 - QG2 VAL 52 far 0 87 0 - 5.8-7.2 HB3 ARG 28 - QG1 VAL 52 far 0 100 0 - 6.6-7.7 HB2 ARG 28 - QG1 VAL 52 far 0 92 0 - 6.6-8.1 HD3 LYS 78 - QG1 VAL 52 far 0 96 0 - 6.6-7.7 QB ALA 74 - QG1 VAL 52 far 0 100 0 - 6.8-7.0 HD3 LYS 78 - QG2 VAL 52 far 0 91 0 - 7.0-8.4 HB2 LYS 31 - QG1 VAL 52 far 0 92 0 - 7.5-8.6 HB3 ARG 28 - QG2 VAL 52 far 0 97 0 - 7.6-9.1 HB2 ARG 28 - QG2 VAL 52 far 0 87 0 - 7.7-9.3 HB2 LYS 91 - QG1 VAL 52 far 0 81 0 - 8.2-27.1 HB2 LEU 73 - QG2 VAL 52 far 0 82 0 - 8.2-8.7 HB3 MET 48 - QG2 VAL 52 far 0 78 0 - 8.9-9.0 HB2 MET 48 - QG2 VAL 52 far 0 73 0 - 8.9-9.1 HB2 LEU 73 - QG1 VAL 52 far 0 87 0 - 9.4-9.9 HB2 LYS 91 - QG2 VAL 52 far 0 75 0 - 9.6-26.9 QE MET 11 - QG2 VAL 52 far 0 97 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 5128 from cnoeabs.peaks (1.68, 0.94, 22.15 ppm; 3.76 A): 3 out of 21 assignments used, quality = 0.98: HB3 ARG 27 + QG1 VAL 52 OK 84 85 100 99 1.9-2.9 2.9/5130=59, 2.9/6076=47...(16) HB3 ARG 27 + QG2 VAL 52 OK 71 80 90 98 3.6-4.5 1.8/5127=37, ~5130=33...(19) HB2 LEU 30 + QG2 VAL 52 OK 65 91 75 96 2.3-4.5 1.8/6200=76...(9) HB2 LEU 30 - QG1 VAL 52 far 5 96 5 - 4.3-5.4 HB3 GLU 51 - QG2 VAL 52 far 0 97 0 - 5.1-5.2 HB3 LYS 31 - QG2 VAL 52 far 0 75 0 - 5.9-7.1 HG3 ARG 28 - QG1 VAL 52 far 0 89 0 - 5.9-8.2 HG2 ARG 28 - QG1 VAL 52 far 0 85 0 - 6.1-8.1 HB3 GLU 51 - QG1 VAL 52 far 0 100 0 - 6.6-6.7 HB3 LYS 91 - QG1 VAL 52 far 0 99 0 - 7.1-26.0 HG3 ARG 28 - QG2 VAL 52 far 0 84 0 - 7.3-9.9 HG2 LYS 78 - QG2 VAL 52 far 0 73 0 - 7.4-8.2 HD3 LYS 31 - QG2 VAL 52 far 0 96 0 - 7.4-8.1 HG2 ARG 28 - QG2 VAL 52 far 0 80 0 - 7.4-9.8 HB3 LYS 31 - QG1 VAL 52 far 0 81 0 - 7.5-8.7 HG2 LYS 78 - QG1 VAL 52 far 0 78 0 - 7.5-8.3 HB3 LEU 73 - QG2 VAL 52 far 0 95 0 - 7.9-8.3 HD2 LYS 31 - QG2 VAL 52 far 0 95 0 - 8.3-8.8 HD3 LYS 31 - QG1 VAL 52 far 0 99 0 - 9.0-10.1 HB3 LYS 91 - QG2 VAL 52 far 0 95 0 - 9.0-25.6 HB3 LEU 73 - QG1 VAL 52 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 5129 from cnoeabs.peaks (1.50, 0.94, 22.15 ppm; 3.25 A): 2 out of 14 assignments used, quality = 0.96: HG3 ARG 27 + QG1 VAL 52 OK 89 90 100 98 2.0-2.4 1.8/5130=57, 6076=48...(18) HG LEU 79 + QG1 VAL 52 OK 60 65 95 96 3.4-3.9 2.1/5132=80, ~5117=33...(13) QB ALA 72 - QG2 VAL 52 far 0 94 0 - 4.2-4.5 HG LEU 79 - QG2 VAL 52 far 0 61 0 - 4.3-4.9 HG3 ARG 27 - QG2 VAL 52 far 0 85 0 - 4.3-4.5 HB3 LYS 26 - QG1 VAL 52 far 0 90 0 - 4.5-4.8 HB3 LYS 26 - QG2 VAL 52 far 0 85 0 - 5.3-6.0 QB ALA 71 - QG2 VAL 52 far 0 82 0 - 5.3-5.7 QB ALA 72 - QG1 VAL 52 far 0 98 0 - 5.6-6.1 HB2 LYS 56 - QG2 VAL 52 far 0 97 0 - 7.1-7.6 HB2 LEU 85 - QG1 VAL 52 far 0 97 0 - 7.4-19.3 QB ALA 71 - QG1 VAL 52 far 0 87 0 - 7.4-7.9 HB2 LYS 56 - QG1 VAL 52 far 0 100 0 - 8.9-9.0 HB2 LEU 85 - QG2 VAL 52 far 0 92 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 5130 from cnoeabs.peaks (1.41, 0.94, 22.15 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.96: HG2 ARG 27 + QG1 VAL 52 OK 96 96 100 100 3.3-3.6 4547=73, 1.8/6076=59...(19) HG2 ARG 27 - QG2 VAL 52 far 0 91 0 - 5.4-5.8 HB3 LYS 56 - QG2 VAL 52 far 0 58 0 - 6.6-7.2 HG2 LYS 31 - QG2 VAL 52 far 0 97 0 - 6.8-8.3 HD3 LYS 56 - QG2 VAL 52 far 0 90 0 - 7.3-8.6 QB ALA 69 - QG2 VAL 52 far 0 75 0 - 8.4-8.8 HD3 LYS 56 - QG1 VAL 52 far 0 95 0 - 8.4-9.6 HB3 LYS 56 - QG1 VAL 52 far 0 63 0 - 8.7-9.0 HG2 LYS 31 - QG1 VAL 52 far 0 100 0 - 8.8-10.1 QB ALA 69 - QG1 VAL 52 far 0 81 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 5131 from cnoeabs.peaks (0.25, 0.94, 22.15 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.79: QG2 VAL 50 + QG2 VAL 52 OK 79 93 100 84 2.2-2.4 4582/6200=29...(16) QG2 VAL 50 - QG1 VAL 52 far 0 97 0 - 4.2-4.5 Violated in 0 structures by 0.00 A. Peak 5132 from cnoeabs.peaks (0.74, 0.94, 22.15 ppm; 2.60 A): 1 out of 10 assignments used, quality = 0.87: QD1 LEU 79 + QG1 VAL 52 OK 87 100 100 87 1.8-2.0 5117/2.1=38, 2.1/5129=16...(19) QD1 LEU 79 - QG2 VAL 52 far 0 97 0 - 3.4-3.9 QD2 LEU 76 - QG1 VAL 52 far 0 78 0 - 4.2-5.0 QD2 LEU 76 - QG2 VAL 52 far 0 73 0 - 4.5-5.2 HG2 LYS 26 - QG1 VAL 52 far 0 97 0 - 6.1-6.7 QG2 VAL 20 - QG2 VAL 52 far 0 95 0 - 6.5-6.8 HG2 LYS 26 - QG2 VAL 52 far 0 93 0 - 6.7-7.4 QG1 VAL 20 - QG2 VAL 52 far 0 95 0 - 6.8-7.3 QG2 VAL 20 - QG1 VAL 52 far 0 99 0 - 8.2-8.6 QG1 VAL 20 - QG1 VAL 52 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 5139 from cnoeabs.peaks (0.93, 2.90, 38.14 ppm; 4.72 A): 2 out of 9 assignments used, quality = 0.98: QG2 VAL 52 + HB2 ASP 53 OK 88 95 95 98 5.0-6.3 4.3/745=61, ~5141=61...(8) QG1 VAL 52 + HB2 ASP 53 OK 87 87 100 100 2.6-4.0 5141/1.8=80, 231/745=72...(10) QD2 LEU 23 - HB2 ASN 24 far 0 53 0 - 6.1-6.5 HB3 LEU 30 - HB2 ASN 24 far 0 31 0 - 6.1-7.7 QD2 LEU 23 - HB2 ASP 53 far 0 95 0 - 7.0-8.4 QG2 VAL 52 - HB2 ASN 24 far 0 53 0 - 7.3-8.2 HD3 LYS 26 - HB2 ASN 24 far 0 31 0 - 7.8-8.6 HB3 LEU 30 - HB2 ASP 53 far 0 63 0 - 7.8-9.4 QG1 VAL 52 - HB2 ASN 24 far 0 46 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 5140 from cnoeabs.peaks (0.75, 2.90, 38.14 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 79 + HB2 ASP 53 OK 87 89 100 98 2.6-3.5 5142/1.8=70, 5845=56...(9) QD1 LEU 30 + HB2 ASN 24 OK 38 49 95 81 4.1-4.4 4489/3.7=47, 4500/3.5=19...(7) QG1 VAL 20 - HB2 ASN 24 far 0 57 0 - 5.2-5.5 QD1 LEU 30 - HB2 ASP 53 far 0 90 0 - 6.2-7.8 HG2 LYS 26 - HB2 ASN 24 far 0 59 0 - 6.6-8.4 QG2 VAL 20 - HB2 ASN 24 far 0 37 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 5141 from cnoeabs.peaks (0.94, 2.78, 38.14 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 52 + HB3 ASP 53 OK 98 99 100 99 2.6-4.1 5132/5846=73, 231/746=65...(11) QG2 VAL 52 - HB3 ASP 53 far 0 100 0 - 5.0-6.1 QD2 LEU 23 - HB3 ASP 53 far 0 73 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 5142 from cnoeabs.peaks (0.75, 2.78, 38.14 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 79 + HB3 ASP 53 OK 95 96 100 100 2.4-3.3 5846=93, 5845/1.8=60...(9) QD1 LEU 30 - HB3 ASP 53 far 0 81 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 5144 from cnoeabs.peaks (8.02, 2.78, 38.14 ppm; 5.94 A): 1 out of 1 assignment used, quality = 1.00: H GLN 55 + HB3 ASP 53 OK 100 100 100 100 3.4-4.2 986/4.6=89, 5178/1.8=88...(10) Violated in 0 structures by 0.00 A. Peak 5145 from cnoeabs.peaks (7.55, 2.78, 38.14 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 55 + HB3 ASP 53 OK 96 96 100 100 2.1-4.1 5205=95, 1.7/5208=90...(7) Violated in 0 structures by 0.00 A. Peak 5146 from cnoeabs.peaks (6.81, 2.78, 38.14 ppm; 5.99 A): 1 out of 1 assignment used, quality = 0.98: HE21 GLN 55 + HB3 ASP 53 OK 98 98 100 100 2.8-4.6 5208=98, 1.7/5205=98...(9) Violated in 0 structures by 0.00 A. Peak 5147 from cnoeabs.peaks (8.05, 2.90, 38.14 ppm; 5.92 A): 1 out of 2 assignments used, quality = 0.65: H GLN 55 + HB2 ASP 53 OK 65 65 100 100 4.1-5.0 4.5/234=77, 5150/3.0=56...(10) H GLU 51 - HB2 ASP 53 far 0 95 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 5148 from cnoeabs.peaks (7.55, 2.90, 38.14 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 55 + HB2 ASP 53 OK 96 96 100 100 3.5-4.5 5206=86, 5205/1.8=82...(7) Violated in 0 structures by 0.00 A. Peak 5149 from cnoeabs.peaks (6.79, 2.90, 38.14 ppm; 6.20 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 55 + HB2 ASP 53 OK 100 100 100 100 3.8-5.1 5208/1.8=100, 5209=99...(9) QD TYR 32 - HB2 ASN 24 poor 7 37 20 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 5150 from cnoeabs.peaks (8.03, 4.24, 54.76 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.99: H GLN 55 + HA ASP 53 OK 99 99 100 100 4.6-4.7 986/233=87, 5143/744=69...(9) H GLN 55 - HA LEU 30 far 0 84 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 5151 from cnoeabs.peaks (7.31, 4.07, 45.16 ppm; 5.68 A): 1 out of 2 assignments used, quality = 0.83: QD TYR 70 + HA3 GLY 61 OK 83 83 100 100 3.0-3.4 5471/5166=84...(7) QE PHE 46 - HA3 GLY 61 far 0 53 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 5153 from cnoeabs.peaks (6.07, 4.07, 45.16 ppm; 5.90 A): 1 out of 1 assignment used, quality = 0.93: HA ALA 60 + HA3 GLY 61 OK 93 93 100 100 4.3-4.5 275/2.9=97, ~4013=81...(9) Violated in 0 structures by 0.00 A. Peak 5160 from cnoeabs.peaks (2.02, 3.64, 45.16 ppm; 6.13 A): 2 out of 2 assignments used, quality = 0.97: HB2 GLN 55 + HA2 GLY 54 OK 83 87 100 96 5.7-5.9 752/3.6=87, ~5194=48...(4) HG3 GLN 55 + HA2 GLY 54 OK 81 85 100 96 5.0-6.7 2601/3.6=78, 5194/3.0=61...(4) Violated in 0 structures by 0.00 A. Peak 5161 from cnoeabs.peaks (1.80, 3.64, 45.16 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLU 51 + HA2 GLY 54 OK 96 98 100 98 3.1-3.2 5155/748=40, 5077=37...(12) HG3 GLU 51 + HA2 GLY 54 OK 96 97 100 98 2.4-2.5 5155/748=41, 5077=37...(12) HB2 LYS 31 - HA2 GLY 54 far 0 96 0 - 8.0-9.8 HB2 LYS 91 - HA2 GLY 54 far 0 99 0 - 9.3-38.4 Violated in 0 structures by 0.00 A. Peak 5164 from cnoeabs.peaks (1.82, 4.07, 45.16 ppm; 4.16 A): 3 out of 7 assignments used, quality = 1.00: HG3 GLU 51 + HA3 GLY 54 OK 92 96 100 97 3.8-4.0 5155/3.0=37, 5077/1.8=28...(12) HG2 GLU 51 + HA3 GLY 54 OK 91 95 100 97 4.5-4.7 5155/3.0=37, 5077/1.8=28...(12) HB VAL 66 + HA3 GLY 61 OK 73 73 100 100 2.3-4.1 2.1/5379=78, ~5378=55...(13) HB2 LYS 91 - HA3 GLY 54 far 0 63 0 - 7.6-38.0 HB2 LYS 44 - HA3 GLY 61 far 0 96 0 - 7.7-9.0 HB2 LYS 91 - HA3 GLY 61 far 0 58 0 - 9.0-42.6 HB2 MET 48 - HA3 GLY 61 far 0 61 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 5166 from cnoeabs.peaks (1.11, 4.07, 45.16 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.95: QG1 VAL 66 + HA3 GLY 61 OK 95 95 100 99 1.9-2.8 5378/1.8=80, 2.1/6095=46...(11) Violated in 0 structures by 0.00 A. Peak 5170 from cnoeabs.peaks (0.75, 2.04, 31.63 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 79 + HB2 GLN 55 OK 95 96 100 99 2.9-3.6 5169/752=62...(10) QG1 VAL 20 + HB2 MET 21 OK 41 41 100 100 4.1-4.4 62/4.0=66, 4439/1.8=58...(15) QG2 VAL 20 - HB2 MET 21 far 0 30 0 - 6.6-6.7 QD1 LEU 12 - HB2 MET 21 far 0 41 0 - 7.2-10.5 QD1 LEU 30 - HB2 MET 21 far 0 28 0 - 7.4-7.8 QD1 LEU 30 - HB2 GLN 55 far 0 81 0 - 7.4-8.4 HG2 LYS 26 - HB2 MET 21 far 0 42 0 - 8.0-9.7 QD1 LEU 73 - HB2 GLN 55 far 0 65 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5171 from cnoeabs.peaks (0.93, 2.04, 31.63 ppm; 6.15 A): 2 out of 7 assignments used, quality = 0.99: QG2 VAL 52 + HB2 GLN 55 OK 94 95 100 99 4.4-5.1 4664/5186=86...(6) QG1 VAL 52 + HB2 GLN 55 OK 85 87 100 98 4.3-4.9 5132/5170=55...(7) QD2 LEU 23 - HB2 GLN 55 far 0 95 0 - 6.8-7.3 QD2 LEU 23 - HB2 MET 21 far 0 36 0 - 7.7-8.2 HB3 LEU 30 - HB2 GLN 55 far 0 63 0 - 8.4-10.2 HD3 LYS 26 - HB2 MET 21 far 0 21 0 - 8.6-9.3 HB3 LEU 30 - HB2 MET 21 far 0 21 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 5173 from cnoeabs.peaks (1.50, 4.42, 54.02 ppm; 4.80 A increased from 4.52 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 56 + HA GLN 55 OK 100 100 100 100 4.4-4.5 760/240=97, 5223=87...(5) HG LEU 79 - HA GLN 55 far 0 81 0 - 7.4-7.9 QB ALA 71 - HA GLN 55 far 0 73 0 - 9.3-9.5 HG3 ARG 27 - HA GLN 55 far 0 78 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 5174 from cnoeabs.peaks (1.38, 4.42, 54.02 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.97: HD3 LYS 56 + HA GLN 55 OK 97 98 100 99 3.6-4.9 2669/240=77...(5) HB3 LYS 56 - HA GLN 55 far 0 99 0 - 5.7-5.7 Violated in 0 structures by 0.00 A. Peak 5180 from cnoeabs.peaks (0.75, 1.75, 31.63 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.97: QD1 LEU 79 + HB3 GLN 55 OK 94 96 100 99 4.2-4.9 5866/5189=66...(8) QG2 VAL 20 + HB3 LYS 65 OK 52 72 95 75 4.9-5.7 ~5456=39, 5455/3.0=23...(6) QG1 VAL 20 - HB3 LYS 65 far 0 91 0 - 5.7-6.8 QD1 LEU 12 - HB3 LYS 65 far 0 91 0 - 7.0-9.2 QD1 LEU 30 - HB3 GLN 55 far 0 81 0 - 8.5-9.4 QD1 LEU 73 - HB3 LYS 65 far 0 54 0 - 8.7-10.2 QD1 LEU 73 - HB3 GLN 55 far 0 65 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 5181 from cnoeabs.peaks (0.93, 1.75, 31.63 ppm; 6.09 A increased from 5.74 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 52 + HB3 GLN 55 OK 94 95 100 99 5.2-6.1 4664/5189=85...(6) QG1 VAL 52 + HB3 GLN 55 OK 84 87 100 97 5.7-6.2 5132/5180=50...(7) QD2 LEU 23 - HB3 GLN 55 far 0 95 0 - 7.4-8.1 HB3 LEU 30 - HB3 GLN 55 far 0 63 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 5182 from cnoeabs.peaks (0.75, 2.04, 33.96 ppm; 5.16 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 79 + HG3 GLN 55 OK 87 89 100 99 4.1-5.1 5866/5193=64...(6) QD1 LEU 30 - HG3 GLN 55 far 0 90 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 5185 from cnoeabs.peaks (6.92, 2.04, 31.63 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 57 + HB2 GLN 55 OK 99 99 100 100 2.5-2.9 2.2/5186=87, 5188/1.8=66...(15) HZ PHE 80 - HB2 GLN 55 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 5186 from cnoeabs.peaks (7.21, 2.04, 31.63 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 57 + HB2 GLN 55 OK 100 100 100 100 2.0-2.2 5189/1.8=66, 2.2/5185=54...(23) H LYS 78 - HB2 GLN 55 far 0 87 0 - 7.9-8.2 QD PHE 80 - HB2 GLN 55 far 0 93 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 5187 from cnoeabs.peaks (7.14, 2.04, 31.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 57 + HB2 GLN 55 OK 97 97 100 100 4.0-4.1 2.2/5186=81, ~5189=55...(15) H MET 21 + HB2 MET 21 OK 24 24 100 100 3.6-3.6 4.0=100 HD22 ASN 18 - HB2 MET 21 far 1 25 5 - 4.9-7.9 Violated in 0 structures by 0.00 A. Peak 5188 from cnoeabs.peaks (6.91, 1.75, 31.63 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.85: HZ PHE 57 + HB3 GLN 55 OK 85 85 100 100 2.4-2.8 2.2/5189=91, 5185/1.8=80...(13) HD22 ASN 90 - HB3 GLN 55 far 0 73 0 - 8.7-34.7 Violated in 0 structures by 0.00 A. Peak 5189 from cnoeabs.peaks (7.21, 1.75, 31.63 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 57 + HB3 GLN 55 OK 100 100 100 100 2.5-3.2 5186/1.8=76, 2.2/5188=52...(20) H LYS 78 - HB3 GLN 55 far 0 99 0 - 7.9-8.3 QD PHE 80 - HB3 GLN 55 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 5190 from cnoeabs.peaks (7.14, 1.75, 31.63 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 57 + HB3 GLN 55 OK 92 92 100 100 3.9-4.5 2.2/5189=95, ~5186=77...(13) HD22 ASN 18 - HB3 LYS 65 lone 5 72 90 8 4.2-6.2 4329/5180=6 H MET 21 - HB3 LYS 65 far 0 70 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 5191 from cnoeabs.peaks (6.92, 2.17, 33.96 ppm; 4.67 A increased from 4.40 A): 2 out of 5 assignments used, quality = 0.99: HZ PHE 57 + HG2 GLN 55 OK 93 93 100 100 4.2-4.7 5192/1.8=66, 5185/2.9=65...(13) HZ PHE 57 + HB VAL 52 OK 89 89 100 100 4.4-4.8 2.2/4658=92, ~4664=61...(14) HZ PHE 80 - HB VAL 52 far 0 93 0 - 6.1-6.6 HD22 ASN 90 - HB VAL 52 far 0 56 0 - 7.1-30.4 HD22 ASN 90 - HG2 GLN 55 far 0 60 0 - 7.7-35.3 Violated in 0 structures by 0.00 A. Peak 5192 from cnoeabs.peaks (6.93, 2.04, 33.96 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 57 + HG3 GLN 55 OK 100 100 100 100 3.6-4.3 2.2/5193=82, 5185/2.9=73...(14) HZ PHE 80 - HG3 GLN 55 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 5193 from cnoeabs.peaks (7.20, 2.04, 33.96 ppm; 4.68 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 57 + HG3 GLN 55 OK 97 97 100 100 4.3-4.5 5189/2.9=73, 2.2/5192=67...(22) H LYS 78 - HG3 GLN 55 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 5194 from cnoeabs.peaks (8.80, 2.04, 33.96 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.83: H GLY 54 + HG3 GLN 55 OK 83 87 100 95 4.4-6.4 986/2601=83, 5159/1.8=41...(4) H PHE 57 - HG3 GLN 55 far 0 100 0 - 7.5-7.7 Violated in 19 structures by 0.15 A. Peak 5196 from cnoeabs.peaks (8.79, 2.17, 33.96 ppm; 5.88 A): 3 out of 4 assignments used, quality = 1.00: H GLY 54 + HG2 GLN 55 OK 99 99 100 100 4.8-5.8 986/754=98, 5194/1.8=71...(4) H GLY 54 + HB VAL 52 OK 96 96 100 100 4.7-4.9 985/4.4=88, 5095/3.0=81...(9) H PHE 57 + HB VAL 52 OK 94 94 100 100 5.7-5.9 5247/2.1=95, 773/6089=85...(9) H PHE 57 - HG2 GLN 55 far 0 98 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 5199 from cnoeabs.peaks (7.20, 4.42, 54.02 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 57 + HA GLN 55 OK 97 97 100 100 4.3-4.7 5184/2.9=84, 5189/3.0=83...(16) Violated in 0 structures by 0.00 A. Peak 5211 from cnoeabs.peaks (1.92, 1.50, 34.15 ppm; 5.41 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 49 + HB2 LYS 56 OK 100 100 100 100 4.1-4.7 4980/1.8=95, 1.8/5212=93...(9) HD2 LYS 78 - HB2 LYS 56 far 0 100 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 5212 from cnoeabs.peaks (2.00, 1.50, 34.15 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.95: HG2 GLU 49 + HB2 LYS 56 OK 95 95 100 100 4.1-4.8 4974/1.8=85, 1.8/5211=64...(10) HB3 GLU 49 - HB2 LYS 56 far 0 92 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 5213 from cnoeabs.peaks (1.92, 1.38, 34.15 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 49 + HB3 LYS 56 OK 97 97 100 100 2.4-3.0 1.8/4974=95, 4980=94...(12) HB3 GLN 58 - HB3 LYS 56 far 0 71 0 - 7.0-7.2 HB2 GLU 33 - HB3 LYS 56 far 0 65 0 - 8.7-9.2 QE MET 48 - HB3 LYS 56 far 0 92 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 5214 from cnoeabs.peaks (2.00, 1.38, 34.15 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: HG2 GLU 49 + HB3 LYS 56 OK 95 95 100 100 2.5-3.2 4974=94, 1.8/4980=74...(13) HB3 GLU 49 + HB3 LYS 56 OK 92 92 100 100 4.7-4.9 3.0/4974=69, 4966=65...(11) Violated in 0 structures by 0.00 A. Peak 5215 from cnoeabs.peaks (1.69, 1.07, 25.28 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 51 + HG2 LYS 56 OK 100 100 100 100 3.5-3.7 5067=78, 1.8/5217=73...(27) HD3 LYS 31 - HG2 LYS 56 far 0 96 0 - 5.6-9.6 HD2 LYS 31 - HG2 LYS 56 far 0 93 0 - 6.0-9.1 HB3 LYS 31 - HG2 LYS 56 far 0 92 0 - 6.2-8.3 HB2 LEU 30 - HG2 LYS 56 far 0 99 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 5216 from cnoeabs.peaks (1.81, 1.07, 25.28 ppm; 4.13 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLU 51 + HG2 LYS 56 OK 100 100 100 100 3.2-3.8 3.0/5215=58, 3.0/5217=56...(22) HG2 GLU 51 + HG2 LYS 56 OK 40 100 40 100 4.5-4.9 3.0/5215=58, 3.0/5217=56...(22) HB2 LYS 31 - HG2 LYS 56 far 0 76 0 - 5.9-8.4 HB3 GLU 33 - HG2 LYS 56 far 0 100 0 - 6.9-8.5 HB2 MET 48 - HG2 LYS 56 far 0 90 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 5217 from cnoeabs.peaks (1.98, 1.07, 25.28 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLU 51 + HG2 LYS 56 OK 99 99 100 100 1.9-2.0 1.8/5215=81, 5064=75...(26) HB2 GLN 58 - HG2 LYS 56 far 0 92 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 5218 from cnoeabs.peaks (1.97, 1.28, 25.28 ppm; 4.67 A): 1 out of 14 assignments used, quality = 1.00: HB2 GLU 51 + HG3 LYS 56 OK 100 100 100 100 3.3-3.4 5217/1.8=78, ~5215=65...(25) HB3 GLU 22 - HG3 LYS 17 poor 8 39 20 - 2.5-6.2 HE3 LYS 68 - HG3 LYS 65 far 3 64 5 - 4.9-8.6 HB VAL 20 - HG3 LYS 65 far 0 53 0 - 5.7-8.6 HB3 PRO 19 - HG3 LYS 17 far 0 44 0 - 6.7-10.3 HB2 GLU 25 - HG3 LYS 17 far 0 30 0 - 6.9-9.6 HB2 PRO 19 - HG3 LYS 17 far 0 49 0 - 7.6-11.1 HB VAL 20 - HG3 LYS 17 far 0 32 0 - 7.9-11.1 HG3 PRO 84 - HG3 LYS 17 far 0 48 0 - 7.9-22.7 HB2 GLN 58 - HG3 LYS 56 far 0 100 0 - 7.9-8.3 HG2 PRO 19 - HG3 LYS 17 far 0 58 0 - 8.0-11.1 HG2 PRO 19 - HG3 LYS 65 far 0 88 0 - 8.4-10.9 HB2 GLU 33 - HG3 LYS 56 far 0 78 0 - 8.4-9.0 HB2 LEU 76 - HG3 LYS 17 far 0 44 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 5219 from cnoeabs.peaks (1.79, 1.28, 25.28 ppm; 3.67 A): 1 out of 13 assignments used, quality = 0.88: HB2 LYS 65 + HG3 LYS 65 OK 88 88 100 100 2.3-2.9 3.0=100 HB2 LYS 91 - HG3 LYS 17 far 0 59 0 - 4.5-36.7 HG3 GLU 51 - HG3 LYS 56 far 0 92 0 - 4.7-4.8 HG2 GLU 51 - HG3 LYS 56 far 0 93 0 - 6.0-6.1 QE MET 11 - HG3 LYS 65 far 0 58 0 - 6.7-9.4 HB2 LYS 31 - HG3 LYS 56 far 0 99 0 - 7.1-9.2 HB3 GLU 33 - HG3 LYS 56 far 0 81 0 - 7.4-8.2 HG LEU 76 - HG3 LYS 17 far 0 50 0 - 8.7-12.7 QB ALA 74 - HG3 LYS 56 far 0 87 0 - 9.0-9.5 HB2 MET 48 - HG3 LYS 65 far 0 90 0 - 9.2-10.9 HB2 LYS 44 - HG3 LYS 65 far 0 66 0 - 9.3-11.8 QE MET 11 - HG3 LYS 17 far 0 35 0 - 9.3-12.5 HB2 GLU 37 - HG3 LYS 65 far 0 64 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 5220 from cnoeabs.peaks (1.94, 1.53, 28.78 ppm; 4.27 A increased from 3.80 A): 3 out of 13 assignments used, quality = 0.91: HB2 GLU 51 + HD2 LYS 56 OK 71 71 100 100 2.3-4.2 ~5215=42, ~5067=39...(36) HB3 GLU 22 + HD3 LYS 17 OK 48 76 85 74 1.9-5.7 6120/1.8=32, 6124/3.7=30...(7) HB3 GLU 22 + HD2 LYS 17 OK 42 76 75 74 3.5-5.5 6120/1.8=34, 6124/3.7=30...(6) HG3 GLU 49 - HD2 LYS 56 far 0 90 0 - 5.4-6.4 HB VAL 20 - HD3 LYS 17 far 0 75 0 - 7.9-10.1 HB VAL 20 - HD2 LYS 17 far 0 75 0 - 8.1-10.9 HB2 GLN 58 - HD2 LYS 56 far 0 87 0 - 8.9-9.6 HG2 PRO 19 - HD3 LYS 17 far 0 61 0 - 9.1-11.0 HB2 LEU 76 - HD3 LYS 17 far 0 75 0 - 9.2-13.2 HD2 LYS 78 - HD2 LYS 56 far 0 78 0 - 9.3-11.7 HG2 PRO 19 - HD2 LYS 17 far 0 61 0 - 9.3-11.7 HG3 PRO 84 - HD3 LYS 17 far 0 74 0 - 9.8-23.4 HG3 PRO 84 - HD2 LYS 17 far 0 74 0 - 9.9-22.7 Violated in 0 structures by 0.00 A. Peak 5223 from cnoeabs.peaks (4.43, 1.50, 34.15 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.93: HA GLN 55 + HB2 LYS 56 OK 93 93 100 100 4.4-4.5 5173=93, 240/760=92...(5) Violated in 0 structures by 0.00 A. Peak 5224 from cnoeabs.peaks (4.42, 1.38, 34.15 ppm; 5.79 A increased from 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 55 + HB3 LYS 56 OK 100 100 100 100 5.7-5.7 240/2629=99, 5173/1.8=98...(4) Violated in 0 structures by 0.00 A. Peak 5226 from cnoeabs.peaks (4.43, 1.28, 25.28 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.33: HA LYS 17 + HG3 LYS 17 OK 33 33 100 100 2.3-3.9 3.9=100 HA GLN 55 - HG3 LYS 56 far 0 99 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 5227 from cnoeabs.peaks (1.99, 1.39, 28.78 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.87: HB2 GLU 51 + HD3 LYS 56 OK 87 87 100 100 3.7-4.6 5217/3.0=70, ~5215=55...(35) HB2 GLN 58 - HD3 LYS 56 far 0 71 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 5228 from cnoeabs.peaks (4.64, 1.39, 28.78 ppm; 5.96 A): 1 out of 2 assignments used, quality = 0.81: HA LYS 56 + HD3 LYS 56 OK 81 81 100 100 3.7-4.6 5.3=100 HA PHE 57 - HD3 LYS 56 far 0 96 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 5229 from cnoeabs.peaks (5.29, 1.07, 25.28 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 51 + HG2 LYS 56 OK 100 100 100 100 2.7-3.1 5060=97, 6053/1.8=70...(23) Violated in 0 structures by 0.00 A. Peak 5230 from cnoeabs.peaks (5.28, 1.38, 34.15 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 51 + HB3 LYS 56 OK 96 96 100 100 4.3-4.5 5073/3.0=95, 5060/2.9=91...(26) Violated in 0 structures by 0.00 A. Peak 5231 from cnoeabs.peaks (5.30, 1.50, 34.15 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.97: HA GLU 51 + HB2 LYS 56 OK 97 97 100 100 4.7-4.8 5073/3.0=93, 5229/2.9=84...(25) Violated in 0 structures by 0.00 A. Peak 5234 from cnoeabs.peaks (5.28, 1.39, 28.78 ppm; 5.76 A increased from 5.42 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 51 + HD3 LYS 56 OK 99 99 100 100 4.4-5.5 5060/3.0=89, 3.0/5227=85...(31) Violated in 0 structures by 0.00 A. Peak 5235 from cnoeabs.peaks (9.39, 1.07, 25.28 ppm; 5.86 A): 1 out of 1 assignment used, quality = 0.97: H VAL 52 + HG2 LYS 56 OK 97 97 100 100 4.7-5.3 222/5229=90...(9) Violated in 0 structures by 0.00 A. Peak 5236 from cnoeabs.peaks (5.28, 2.82, 41.78 ppm; 5.60 A): 3 out of 3 assignments used, quality = 1.00: HA GLU 51 + HE2 LYS 56 OK 99 99 100 100 3.6-4.4 5060/3.6=79, 6053/3.6=74...(27) HA GLU 51 + HE3 LYS 56 OK 99 99 100 100 3.9-5.3 5060/3.6=79, 6053/3.6=74...(27) HA GLU 51 + HB3 PHE 57 OK 83 83 100 100 5.4-5.6 5085/2.5=92, 5243/256=89...(9) Violated in 0 structures by 0.00 A. Peak 5239 from cnoeabs.peaks (9.18, 2.80, 41.58 ppm; 5.52 A): 1 out of 6 assignments used, quality = 0.93: H VAL 50 + HB3 PHE 57 OK 93 93 100 100 3.6-3.7 4994=93, 5237/771=93...(12) H ASP 53 - HE2 LYS 56 far 0 59 0 - 6.7-7.8 H ASP 53 - HE3 LYS 56 far 0 63 0 - 6.7-8.2 H VAL 50 - HE2 LYS 56 far 0 74 0 - 7.0-7.5 H VAL 50 - HE3 LYS 56 far 0 78 0 - 7.7-8.7 H ASP 53 - HB3 PHE 57 far 0 78 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 5240 from cnoeabs.peaks (9.17, 3.17, 41.58 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.98: H VAL 50 + HB2 PHE 57 OK 98 98 100 100 4.7-4.9 4994/1.8=98, 730/5016=97...(9) Violated in 0 structures by 0.00 A. Peak 5241 from cnoeabs.peaks (7.35, 3.17, 41.58 ppm; 5.56 A): 1 out of 2 assignments used, quality = 0.98: H ALA 75 + HB2 PHE 57 OK 98 98 100 100 3.6-3.7 5751/1.8=97, 352/5721=96...(25) QD TYR 70 - HB2 PHE 57 far 0 81 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 5242 from cnoeabs.peaks (7.33, 2.80, 41.58 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.71: H ALA 75 + HB3 PHE 57 OK 71 71 100 100 3.5-3.6 2.9/5759=92, 3.4/5720=90...(22) QD TYR 70 - HB3 PHE 57 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 5253 from cnoeabs.peaks (1.78, 3.17, 41.58 ppm; 3.90 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 74 + HB2 PHE 57 OK 100 100 100 100 1.8-2.2 5721=100, 5730/2.5=80...(19) HB2 LYS 91 - HB2 PHE 57 far 0 90 0 - 5.0-36.0 HB3 GLN 55 - HB2 PHE 57 far 0 65 0 - 6.2-6.6 HB2 LEU 73 - HB2 PHE 57 far 0 76 0 - 7.2-8.4 HD3 LYS 78 - HB2 PHE 57 far 0 99 0 - 7.7-8.8 HB3 MET 48 - HB2 PHE 57 far 0 71 0 - 8.3-8.5 QE MET 11 - HB2 PHE 57 far 0 99 0 - 9.0-11.1 HB2 MET 48 - HB2 PHE 57 far 0 89 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 5254 from cnoeabs.peaks (1.52, 3.17, 41.58 ppm; 5.44 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 71 + HB2 PHE 57 OK 100 100 100 100 4.2-4.3 5662/5016=93...(13) QB ALA 72 - HB2 PHE 57 far 0 71 0 - 6.1-6.2 HB2 LYS 56 - HB2 PHE 57 far 0 89 0 - 7.0-7.2 HD2 LYS 56 - HB2 PHE 57 far 0 93 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 5255 from cnoeabs.peaks (0.87, 3.17, 41.58 ppm; 4.70 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 75 + HB2 PHE 57 OK 100 100 100 100 3.6-3.9 5758=100, 5741/2.5=92...(20) QD2 LEU 73 - HB2 PHE 57 far 0 65 0 - 6.2-8.0 QD1 LEU 76 - HB2 PHE 57 far 0 93 0 - 7.6-7.9 QD2 LEU 30 - HB2 PHE 57 far 0 100 0 - 7.7-8.6 QD2 LEU 87 - HB2 PHE 57 far 0 76 0 - 8.8-21.3 Violated in 0 structures by 0.00 A. Peak 5256 from cnoeabs.peaks (0.70, 3.17, 41.58 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 50 + HB2 PHE 57 OK 100 100 100 100 3.5-3.7 5016=99, 5015/1.8=93...(15) QD2 LEU 76 - HB2 PHE 57 far 0 90 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 5257 from cnoeabs.peaks (0.88, 2.80, 41.58 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.98: QB ALA 75 + HB3 PHE 57 OK 98 98 100 100 2.8-3.0 5759=98, 5741/2.5=89...(18) QD2 LEU 30 - HB3 PHE 57 far 0 98 0 - 6.4-7.3 QD1 LEU 76 - HB3 PHE 57 far 0 100 0 - 7.2-7.6 QD2 LEU 30 - HE2 LYS 56 far 0 80 0 - 7.3-8.0 HB3 LEU 30 - HB3 PHE 57 far 0 83 0 - 7.4-9.1 QD2 LEU 30 - HE3 LYS 56 far 0 84 0 - 7.4-8.9 QB ALA 75 - HE2 LYS 56 far 0 80 0 - 7.9-8.7 QB ALA 75 - HE3 LYS 56 far 0 84 0 - 7.9-9.1 HB3 LEU 30 - HE2 LYS 56 far 0 63 0 - 8.5-10.1 HB3 LEU 30 - HE3 LYS 56 far 0 68 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 5258 from cnoeabs.peaks (0.70, 2.80, 41.58 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.98: QG1 VAL 50 + HB3 PHE 57 OK 98 98 100 100 2.1-2.2 5015=98, 5016/1.8=76...(18) QG1 VAL 50 - HE2 LYS 56 far 0 80 0 - 7.0-7.5 QG1 VAL 50 - HE3 LYS 56 far 0 84 0 - 7.3-8.3 QG2 VAL 20 - HB3 PHE 57 far 0 73 0 - 7.6-7.9 QD2 LEU 76 - HB3 PHE 57 far 0 97 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 5259 from cnoeabs.peaks (2.03, 7.16, 132.69 ppm; 5.31 A): 4 out of 6 assignments used, quality = 0.98: HB2 GLN 55 + QD PHE 57 OK 88 88 100 100 4.0-4.1 5186/2.2=96, 5187=77...(14) HA ALA 75 + QD PHE 57 OK 65 65 100 100 3.3-3.4 2.1/4672=89, 2.9/5738=80...(18) HG2 GLU 49 + QD PHE 57 OK 33 80 45 93 5.6-6.5 4935/773=72...(7) HG3 GLN 55 + QD PHE 57 OK 22 87 25 100 5.9-6.2 5193/2.2=87, 2.9/5187=66...(11) HB3 GLU 49 - QD PHE 57 far 0 82 0 - 7.4-7.7 HB2 LEU 23 - QD PHE 57 far 0 80 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 5260 from cnoeabs.peaks (1.77, 7.16, 132.69 ppm; 4.71 A): 2 out of 10 assignments used, quality = 0.96: QB ALA 74 + QD PHE 57 OK 86 86 100 100 1.9-2.4 5721/2.5=92, 5730=87...(19) HB3 GLN 55 + QD PHE 57 OK 75 75 100 100 3.9-4.5 5189/2.2=75, 1.8/5187=67...(13) HB2 LYS 91 - QD PHE 57 far 3 55 5 - 3.8-31.7 HD3 LYS 78 - QD PHE 57 far 0 75 0 - 5.4-6.4 HB2 LEU 73 - QD PHE 57 far 0 81 0 - 7.6-8.7 HB2 ARG 27 - QD PHE 57 far 0 86 0 - 7.8-8.3 HB2 LYS 31 - QD PHE 57 far 0 69 0 - 8.4-10.2 HB3 MET 48 - QD PHE 57 far 0 78 0 - 9.0-9.2 HB2 MET 48 - QD PHE 57 far 0 53 0 - 9.4-9.6 QE MET 11 - QD PHE 57 far 0 90 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 5261 from cnoeabs.peaks (0.89, 7.16, 132.69 ppm; 4.59 A): 2 out of 7 assignments used, quality = 0.82: QB ALA 75 + QD PHE 57 OK 69 69 100 100 2.2-2.5 5741=73, 2.9/5738=68...(23) QD2 LEU 23 + QD PHE 57 OK 41 60 100 69 4.1-4.8 5024/5038=33...(6) QD2 LEU 30 - QD PHE 57 poor 14 69 20 - 5.1-5.8 HB3 LEU 30 - QD PHE 57 far 0 86 0 - 6.4-8.1 QD1 LEU 76 - QD PHE 57 far 0 87 0 - 7.0-7.3 QD1 LEU 87 - QD PHE 57 far 0 89 0 - 9.7-18.0 QD1 LEU 85 - QD PHE 57 far 0 90 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 5262 from cnoeabs.peaks (0.71, 7.16, 132.69 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.90: QG1 VAL 50 + QD PHE 57 OK 71 71 100 100 2.5-2.8 5038=84, 5258/2.5=80...(20) QD1 LEU 79 + QD PHE 57 OK 67 67 100 100 4.5-5.1 4666/2.2=87, ~5870=64...(12) QD2 LEU 76 - QD PHE 57 far 0 90 0 - 7.0-7.6 QG2 VAL 20 - QD PHE 57 far 0 80 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 5264 from cnoeabs.peaks (3.96, 3.17, 41.58 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 71 + HB2 PHE 57 OK 100 100 100 100 3.4-3.7 5655=100, 4213/5721=93...(15) HA ALA 72 + HB2 PHE 57 OK 100 100 100 100 5.0-5.2 5670/5016=85...(8) HA LEU 76 - HB2 PHE 57 far 0 76 0 - 8.4-8.6 Violated in 0 structures by 0.00 A. Peak 5269 from cnoeabs.peaks (1.52, 5.81, 53.90 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 71 + HA GLN 58 OK 100 100 100 100 2.3-2.6 5639=98, 5315/264=72...(21) QB ALA 72 - HA GLN 58 far 0 71 0 - 7.0-7.2 HB2 LYS 56 - HA GLN 58 far 0 89 0 - 7.1-7.3 HD2 LYS 56 - HA GLN 58 far 0 93 0 - 9.0-9.2 HG LEU 34 - HA GLN 58 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 5270 from cnoeabs.peaks (0.81, 5.81, 53.90 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 47 + HA GLN 58 OK 98 98 100 100 4.0-4.3 5287/2.9=73, 5975=72...(14) QG2 ILE 35 - HA GLN 58 far 0 97 0 - 5.4-5.6 QG2 VAL 47 - HA GLN 58 far 0 63 0 - 6.6-6.8 HG3 LYS 68 - HA GLN 58 far 0 97 0 - 7.3-7.7 QD2 LEU 73 - HA GLN 58 far 0 65 0 - 8.9-10.1 QD1 LEU 23 - HA GLN 58 far 0 71 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 5271 from cnoeabs.peaks (0.68, 5.81, 53.90 ppm; 5.57 A): 2 out of 2 assignments used, quality = 0.95: QG1 VAL 50 + HA GLN 58 OK 87 87 100 100 4.5-4.6 4962/4946=87...(12) QD1 ILE 35 + HA GLN 58 OK 65 65 100 100 4.2-4.6 4728=65, 4743/4.0=54...(16) Violated in 0 structures by 0.00 A. Peak 5272 from cnoeabs.peaks (3.97, 5.81, 53.90 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 71 + HA GLN 58 OK 99 99 100 100 3.4-3.6 5628=98, 2.1/5269=92...(10) HA ALA 72 - HA GLN 58 far 0 95 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 5273 from cnoeabs.peaks (4.06, 5.81, 53.90 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 59 + HA GLN 58 OK 100 100 100 100 4.3-4.3 3.0/264=100, 5334=100...(12) Violated in 0 structures by 0.00 A. Peak 5274 from cnoeabs.peaks (4.45, 5.81, 53.90 ppm; 5.47 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 59 + HA GLN 58 OK 100 100 100 100 4.5-4.6 3.0/264=100, 5333=98...(13) Violated in 0 structures by 0.00 A. Peak 5275 from cnoeabs.peaks (4.66, 5.81, 53.90 ppm; 5.65 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 57 + HA GLN 58 OK 100 100 100 100 4.4-4.4 4000/3.0=100...(9) HA LYS 56 - HA GLN 58 far 0 100 0 - 6.5-6.5 HA GLU 33 - HA GLN 58 far 0 73 0 - 9.0-9.3 HA ASN 90 - HA GLN 58 far 0 95 0 - 9.1-35.2 Violated in 0 structures by 0.00 A. Peak 5276 from cnoeabs.peaks (1.51, 2.39, 33.72 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 71 + HG2 GLN 58 OK 94 95 100 100 4.5-4.9 5281/1.8=77...(12) HB2 LYS 56 - HG2 GLN 58 far 10 99 10 - 5.3-5.8 HD2 LYS 56 - HG2 GLN 58 far 0 71 0 - 7.6-8.0 QB ALA 72 - HG2 GLN 58 far 0 93 0 - 8.9-9.3 HG LEU 34 - HG2 GLN 58 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 5277 from cnoeabs.peaks (1.37, 2.39, 33.72 ppm; 5.24 A): 1 out of 7 assignments used, quality = 0.94: HB3 LYS 56 + HG2 GLN 58 OK 94 97 100 97 4.2-4.4 5304/502=70...(5) HG2 LYS 91 - HG2 GLN 58 far 4 89 5 - 4.4-41.1 HG3 LYS 91 - HG2 GLN 58 far 4 89 5 - 5.4-42.6 QB ALA 67 - HG2 GLN 58 far 0 100 0 - 7.3-7.7 HD3 LYS 56 - HG2 GLN 58 far 0 71 0 - 7.5-8.0 QB ALA 89 - HG2 GLN 58 far 0 96 0 - 9.2-31.3 HG2 LYS 68 - HG2 GLN 58 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 5278 from cnoeabs.peaks (1.14, 2.39, 33.72 ppm; 5.36 A): 1 out of 1 assignment used, quality = 1.00: HG12 ILE 35 + HG2 GLN 58 OK 100 100 100 100 3.4-5.0 2.1/4742=95, ~4743=81...(28) Violated in 0 structures by 0.00 A. Peak 5279 from cnoeabs.peaks (0.81, 2.39, 33.72 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 47 + HG2 GLN 58 OK 98 98 100 100 4.3-4.4 6193=77, 5287/2.9=66...(13) QG2 ILE 35 + HG2 GLN 58 OK 97 97 100 100 3.8-4.1 5311/3.5=60...(31) QG2 VAL 47 - HG2 GLN 58 far 0 63 0 - 6.8-7.0 HG3 LYS 68 - HG2 GLN 58 far 0 97 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 5280 from cnoeabs.peaks (0.65, 2.39, 33.72 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HG2 GLN 58 OK 99 99 100 100 3.3-4.0 4742=99, 4743/1.8=89...(33) Violated in 0 structures by 0.00 A. Peak 5281 from cnoeabs.peaks (1.51, 2.27, 33.72 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 71 + HG3 GLN 58 OK 99 99 100 100 4.1-4.3 5276/1.8=81...(11) HB2 LYS 56 - HG3 GLN 58 far 0 96 0 - 6.7-7.5 HG LEU 34 - HG3 GLN 58 far 0 100 0 - 8.2-8.6 QB ALA 72 - HG3 GLN 58 far 0 83 0 - 8.8-9.1 HD2 LYS 56 - HG3 GLN 58 far 0 85 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 5282 from cnoeabs.peaks (1.13, 2.27, 33.72 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.96: HG12 ILE 35 + HG3 GLN 58 OK 96 96 100 100 1.9-3.4 2.1/5285=97, 5278/1.8=76...(28) Violated in 0 structures by 0.00 A. Peak 5283 from cnoeabs.peaks (1.36, 2.27, 33.72 ppm; 6.05 A): 2 out of 6 assignments used, quality = 0.95: HB3 LYS 56 + HG3 GLN 58 OK 80 81 100 100 5.4-6.0 5277/1.8=89, 5304/503=83...(4) QB ALA 67 + HG3 GLN 58 OK 77 93 100 83 5.9-6.4 5316/268=76...(3) HG2 LYS 91 - HG3 GLN 58 far 5 99 5 - 5.6-41.4 HG3 LYS 91 - HG3 GLN 58 far 0 99 0 - 6.7-42.9 HG2 LYS 68 - HG3 GLN 58 far 0 97 0 - 8.5-9.2 QB ALA 89 - HG3 GLN 58 far 0 100 0 - 9.2-31.5 Violated in 0 structures by 0.00 A. Peak 5284 from cnoeabs.peaks (0.81, 2.27, 33.72 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 47 + HG3 GLN 58 OK 97 98 100 99 2.8-3.3 5287/2.9=61, 6193/1.8=60...(13) QG2 ILE 35 + HG3 GLN 58 OK 97 97 100 100 3.3-3.7 5311/3.5=55...(29) QG2 VAL 47 - HG3 GLN 58 far 0 63 0 - 5.5-6.0 HG3 LYS 68 - HG3 GLN 58 far 0 97 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 5285 from cnoeabs.peaks (0.65, 2.27, 33.72 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HG3 GLN 58 OK 99 99 100 100 2.7-3.2 4743=86, 4742/1.8=72...(31) Violated in 0 structures by 0.00 A. Peak 5286 from cnoeabs.peaks (4.66, 2.39, 33.72 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.98: HA PHE 57 + HG2 GLN 58 OK 98 100 100 98 4.4-4.7 4000/778=88...(5) HA LYS 56 - HG2 GLN 58 far 0 100 0 - 5.9-6.1 HA GLU 33 - HG2 GLN 58 far 0 73 0 - 9.1-9.8 HA ASN 90 - HG2 GLN 58 far 0 95 0 - 10.0-37.4 Violated in 0 structures by 0.00 A. Peak 5287 from cnoeabs.peaks (0.81, 1.89, 31.62 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.93: QG1 VAL 47 + HB3 GLN 58 OK 93 98 100 95 2.8-3.0 5270/2.9=49, 5978/266=47...(9) QG2 ILE 35 - HB3 GLN 58 far 0 97 0 - 4.8-5.0 QG2 VAL 47 - HB3 GLN 58 far 0 63 0 - 5.1-5.3 HG3 LYS 68 - HB3 GLN 58 far 0 97 0 - 9.1-9.6 QD2 LEU 73 - HB3 GLN 58 far 0 65 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 5288 from cnoeabs.peaks (0.73, 1.89, 31.62 ppm; 3.51 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 20 - HB3 GLN 58 far 0 100 0 - 9.5-9.8 Violated in 20 structures by 6.16 A. Peak 5289 from cnoeabs.peaks (9.19, 5.81, 53.90 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.71: H VAL 50 + HA GLN 58 OK 71 71 100 100 3.6-3.7 5026=70, 3.6/5298=68...(14) Violated in 0 structures by 0.00 A. Peak 5290 from cnoeabs.peaks (9.43, 5.81, 53.90 ppm; 5.93 A): 1 out of 2 assignments used, quality = 1.00: H GLU 49 + HA GLN 58 OK 100 100 100 100 4.3-4.4 3.0/5298=100, 4947=87...(17) H GLU 33 - HA GLN 58 far 0 96 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 5291 from cnoeabs.peaks (9.17, 2.39, 33.72 ppm; 5.63 A): 1 out of 1 assignment used, quality = 0.98: H VAL 50 + HG2 GLN 58 OK 98 98 100 100 4.3-4.7 4993=98, 211/5295=90...(10) Violated in 0 structures by 0.00 A. Peak 5292 from cnoeabs.peaks (9.44, 2.39, 33.72 ppm; 6.14 A): 1 out of 2 assignments used, quality = 1.00: H GLU 49 + HG2 GLN 58 OK 100 100 100 100 5.1-5.7 3.0/5295=96, 723/4985=84...(19) H GLU 33 - HG2 GLN 58 far 0 99 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 5293 from cnoeabs.peaks (9.16, 2.27, 33.72 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H VAL 50 + HG3 GLN 58 OK 100 100 100 100 4.6-5.1 4992=94, 211/5294=89...(8) Violated in 0 structures by 0.00 A. Peak 5294 from cnoeabs.peaks (5.67, 2.27, 33.72 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 49 + HG3 GLN 58 OK 100 100 100 100 2.8-3.2 4958=89, 5295/1.8=69...(23) Violated in 0 structures by 0.00 A. Peak 5295 from cnoeabs.peaks (5.67, 2.39, 33.72 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 49 + HG2 GLN 58 OK 100 100 100 100 3.2-3.6 4959=90, 5294/1.8=83...(23) Violated in 0 structures by 0.00 A. Peak 5296 from cnoeabs.peaks (5.69, 1.96, 31.62 ppm; 5.60 A): 1 out of 1 assignment used, quality = 0.92: HA GLU 49 + HB2 GLN 58 OK 92 92 100 100 4.6-4.7 4946/2.9=91, 5294/2.9=85...(16) Violated in 0 structures by 0.00 A. Peak 5297 from cnoeabs.peaks (5.66, 1.89, 31.62 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 49 + HB3 GLN 58 OK 99 99 100 100 4.3-4.5 5298/2.9=99, 4958/2.9=96...(16) Violated in 0 structures by 0.00 A. Peak 5298 from cnoeabs.peaks (5.66, 5.81, 53.90 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 49 + HA GLN 58 OK 96 96 100 100 1.9-2.0 4946=95, 211/5026=45...(20) Violated in 0 structures by 0.00 A. Peak 5320 from cnoeabs.peaks (3.31, 4.06, 44.69 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.99: HB3 TYR 70 + HA2 GLY 59 OK 99 99 100 100 2.2-2.7 5596=99, 1.8/5321=72...(11) Violated in 0 structures by 0.00 A. Peak 5321 from cnoeabs.peaks (2.98, 4.06, 44.69 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.99: HB2 TYR 70 + HA2 GLY 59 OK 99 99 100 100 2.3-2.7 5593=94, 1.8/5320=76...(10) HE2 LYS 91 - HA2 GLY 59 far 0 95 0 - 5.3-39.9 HE3 LYS 91 - HA2 GLY 59 far 0 95 0 - 6.8-39.7 HD3 ARG 45 - HA2 GLY 59 far 0 73 0 - 8.4-12.3 HD2 ARG 45 - HA2 GLY 59 far 0 73 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 5322 from cnoeabs.peaks (1.51, 4.06, 44.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 71 + HA2 GLY 59 OK 99 99 100 100 2.7-2.9 5315/3.0=69, 850/5648=68...(18) QB ALA 72 - HA2 GLY 59 far 0 83 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 5323 from cnoeabs.peaks (1.32, 4.06, 44.69 ppm; 4.87 A increased from 4.59 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 60 + HA2 GLY 59 OK 92 92 100 100 4.8-4.8 4.9=98, 2.9/272=91...(13) HG2 LYS 91 - HA2 GLY 59 far 0 68 0 - 5.9-37.4 HG3 LYS 91 - HA2 GLY 59 far 0 68 0 - 7.1-38.9 HB VAL 50 - HA2 GLY 59 far 0 100 0 - 7.4-7.8 HG3 ARG 45 - HA2 GLY 59 far 0 99 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 5324 from cnoeabs.peaks (0.82, 4.06, 44.69 ppm; 5.58 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 47 + HA2 GLY 59 OK 100 100 100 100 4.4-5.0 5317/3.0=94, 202/4873=72...(10) QG2 VAL 47 + HA2 GLY 59 OK 31 89 35 100 5.9-6.5 ~5317=73, ~5978=66...(9) QD2 LEU 73 - HA2 GLY 59 far 0 90 0 - 6.8-7.8 HG3 LYS 68 - HA2 GLY 59 far 0 81 0 - 7.3-7.7 QG2 ILE 35 - HA2 GLY 59 far 0 100 0 - 8.1-8.4 QD2 LEU 87 - HA2 GLY 59 far 0 83 0 - 8.2-24.7 Violated in 0 structures by 0.00 A. Peak 5325 from cnoeabs.peaks (3.32, 4.45, 44.69 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HB3 TYR 70 + HA3 GLY 59 OK 100 100 100 100 2.4-3.2 5596/1.8=76, 1.8/5326=70...(12) Violated in 0 structures by 0.00 A. Peak 5326 from cnoeabs.peaks (2.98, 4.45, 44.69 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.99: HB2 TYR 70 + HA3 GLY 59 OK 99 99 100 100 3.3-3.7 1.8/5325=80, 5321/1.8=79...(12) HE2 LYS 91 - HA3 GLY 59 far 5 95 5 - 4.4-41.2 HE3 LYS 91 - HA3 GLY 59 far 0 95 0 - 5.7-40.9 HD3 ARG 45 - HA3 GLY 59 far 0 73 0 - 7.8-11.5 HD2 ARG 45 - HA3 GLY 59 far 0 73 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 5327 from cnoeabs.peaks (1.75, 4.45, 44.69 ppm; 5.54 A increased from 5.21 A): 2 out of 4 assignments used, quality = 0.90: QB ALA 74 + HA3 GLY 59 OK 72 83 100 87 4.7-5.3 4213/6045=69...(4) HB3 MET 48 + HA3 GLY 59 OK 65 100 65 100 6.0-6.2 5319/3.0=87...(9) QE MET 11 - HA3 GLY 59 far 0 95 0 - 6.2-8.2 HB2 LEU 73 - HA3 GLY 59 far 0 100 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 5328 from cnoeabs.peaks (1.51, 4.45, 44.69 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 71 + HA3 GLY 59 OK 95 95 100 100 3.9-4.0 5322/1.8=81, 5315/3.0=70...(19) QB ALA 72 - HA3 GLY 59 far 0 93 0 - 7.6-7.7 Violated in 0 structures by 0.00 A. Peak 5329 from cnoeabs.peaks (1.32, 4.45, 44.69 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 60 + HA3 GLY 59 OK 92 92 100 100 3.9-4.0 5363=91, 2.9/273=89...(12) HG2 LYS 91 - HA3 GLY 59 far 0 68 0 - 5.2-38.7 HG3 LYS 91 - HA3 GLY 59 far 0 68 0 - 6.2-40.2 HG3 ARG 45 - HA3 GLY 59 far 0 99 0 - 8.6-11.4 HB VAL 50 - HA3 GLY 59 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 5330 from cnoeabs.peaks (0.81, 4.45, 44.69 ppm; 5.74 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 47 + HA3 GLY 59 OK 98 98 100 100 3.9-4.5 5978/3.0=92...(12) QG2 VAL 47 + HA3 GLY 59 OK 63 63 100 100 5.4-5.9 ~5317=77, ~5978=69...(10) QD2 LEU 73 - HA3 GLY 59 far 0 65 0 - 7.0-8.7 QG2 ILE 35 - HA3 GLY 59 far 0 97 0 - 7.8-8.2 HG3 LYS 68 - HA3 GLY 59 far 0 97 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 5331 from cnoeabs.peaks (8.13, 4.06, 44.69 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H ALA 71 + HA2 GLY 59 OK 100 100 100 100 2.5-2.8 5648=100, 850/5322=59...(17) H ALA 89 - HA2 GLY 59 far 0 87 0 - 9.4-31.3 Violated in 0 structures by 0.00 A. Peak 5332 from cnoeabs.peaks (8.10, 4.45, 44.69 ppm; 4.49 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.73: H ALA 71 + HA3 GLY 59 OK 73 73 100 100 4.3-4.5 5649=73, 5648/1.8=71...(15) H ALA 89 - HA3 GLY 59 far 0 100 0 - 8.8-32.5 Violated in 0 structures by 0.00 A. Peak 5333 from cnoeabs.peaks (5.80, 4.45, 44.69 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 58 + HA3 GLY 59 OK 98 98 100 100 4.5-4.6 264/3.0=95, 5334/1.8=74...(13) Violated in 0 structures by 0.00 A. Peak 5334 from cnoeabs.peaks (5.80, 4.06, 44.69 ppm; 5.07 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + HA2 GLY 59 OK 100 100 100 100 4.3-4.3 264/3.0=98, 5333/1.8=85...(12) Violated in 0 structures by 0.00 A. Peak 5341 from cnoeabs.peaks (8.63, 6.08, 49.56 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H VAL 47 + HA ALA 60 OK 99 99 100 100 4.7-5.1 5982=99, 3.0/5351=95...(10) H GLN 58 - HA ALA 60 far 0 97 0 - 8.8-8.8 Violated in 0 structures by 0.00 A. Peak 5342 from cnoeabs.peaks (9.23, 6.08, 49.56 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: H MET 48 + HA ALA 60 OK 100 100 100 100 3.6-3.7 4900=99, 199/5351=77...(13) Violated in 0 structures by 0.00 A. Peak 5343 from cnoeabs.peaks (8.84, 1.31, 23.27 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: H GLY 59 + QB ALA 60 OK 99 99 100 100 4.6-4.7 3.0/5363=79, 271/787=75...(11) Violated in 0 structures by 0.00 A. Peak 5344 from cnoeabs.peaks (9.23, 1.31, 23.27 ppm; 4.56 A increased from 4.29 A): 1 out of 1 assignment used, quality = 1.00: H MET 48 + QB ALA 60 OK 100 100 100 100 4.4-4.6 4900/2.1=87, 199/5350=84...(10) Violated in 2 structures by 0.00 A. Peak 5347 from cnoeabs.peaks (7.32, 1.31, 23.27 ppm; 5.60 A): 1 out of 3 assignments used, quality = 0.99: QD TYR 70 + QB ALA 60 OK 99 99 100 100 4.5-4.8 5339/787=84, 2.5/5370=72...(12) QE PHE 46 - QB ALA 60 far 0 85 0 - 7.7-7.9 HZ PHE 46 - QB ALA 60 far 0 100 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 5348 from cnoeabs.peaks (7.04, 1.31, 23.27 ppm; 5.80 A): 2 out of 2 assignments used, quality = 0.91: HE ARG 45 + QB ALA 60 OK 87 96 95 96 2.0-6.6 2.9/5367=70, 5.6/5364=58...(5) QD PHE 46 + QB ALA 60 OK 28 78 100 36 5.9-6.2 ~5359=34 Violated in 0 structures by 0.00 A. Peak 5350 from cnoeabs.peaks (5.04, 1.31, 23.27 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 47 + QB ALA 60 OK 100 100 100 100 3.0-3.3 5351/2.1=72, 4829=55...(15) Violated in 0 structures by 0.00 A. Peak 5351 from cnoeabs.peaks (5.04, 6.08, 49.56 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 47 + HA ALA 60 OK 100 100 100 100 2.3-2.8 5981=81, 5350/2.1=61...(13) Violated in 0 structures by 0.00 A. Peak 5358 from cnoeabs.peaks (0.82, 6.08, 49.56 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 47 + HA ALA 60 OK 100 100 100 100 3.1-3.9 3.2/5351=56, 202/4900=50...(16) QG2 VAL 47 + HA ALA 60 OK 88 89 100 100 2.7-3.5 3.2/5351=56, 4835/2.1=43...(17) QG2 ILE 35 - HA ALA 60 far 0 100 0 - 7.7-8.2 HG3 LYS 68 - HA ALA 60 far 0 81 0 - 8.0-8.7 QD2 LEU 73 - HA ALA 60 far 0 90 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 5359 from cnoeabs.peaks (2.55, 6.08, 49.56 ppm; 5.75 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 46 + HA ALA 60 OK 99 100 100 99 4.8-5.1 6194/275=73...(5) HG2 MET 48 + HA ALA 60 OK 68 87 85 92 6.0-6.5 718/4900=73...(3) Violated in 0 structures by 0.00 A. Peak 5360 from cnoeabs.peaks (3.81, 6.08, 49.56 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 67 + HA ALA 60 OK 99 99 100 100 2.7-3.1 5487=99, 2.1/6046=89...(10) Violated in 0 structures by 0.00 A. Peak 5361 from cnoeabs.peaks (4.07, 6.08, 49.56 ppm; 5.33 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 61 + HA ALA 60 OK 100 100 100 100 4.3-4.5 2.9/275=99, 5153=71...(9) HA2 GLY 59 + HA ALA 60 OK 96 96 100 100 4.5-4.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 5362 from cnoeabs.peaks (4.46, 6.08, 49.56 ppm; 4.96 A): 2 out of 2 assignments used, quality = 0.97: HA3 GLY 59 + HA ALA 60 OK 89 89 100 100 4.4-4.4 4.8=100 HA2 GLY 61 + HA ALA 60 OK 76 76 100 100 4.3-4.4 2.9/275=95, ~4013=62...(9) Violated in 0 structures by 0.00 A. Peak 5363 from cnoeabs.peaks (4.45, 1.31, 23.27 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 59 + QB ALA 60 OK 99 99 100 100 3.9-4.0 273/787=83, 5329=74...(12) Violated in 0 structures by 0.00 A. Peak 5364 from cnoeabs.peaks (4.35, 1.31, 23.27 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.68: HA ARG 45 + QB ALA 60 OK 68 99 100 69 4.3-4.6 4.7/5367=38, 5.6/5348=24...(4) HA LYS 44 - QB ALA 60 far 0 98 0 - 8.2-9.0 HA ILE 35 - QB ALA 60 far 0 96 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 5365 from cnoeabs.peaks (4.06, 1.31, 23.27 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 59 + QB ALA 60 OK 100 100 100 100 4.8-4.8 1.8/5363=81, 272/787=79...(13) HA3 GLY 61 + QB ALA 60 OK 92 92 100 100 3.9-4.6 2.9/4013=79, 4.9=63...(9) Violated in 0 structures by 0.00 A. Peak 5366 from cnoeabs.peaks (3.80, 1.31, 23.27 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 67 + QB ALA 60 OK 100 100 100 100 4.2-4.5 5487/2.1=97, 5353/787=86...(10) Violated in 0 structures by 0.00 A. Peak 5367 from cnoeabs.peaks (2.95, 1.31, 23.27 ppm; 4.34 A increased from 4.08 A): 2 out of 4 assignments used, quality = 0.82: HD2 ARG 45 + QB ALA 60 OK 76 100 100 76 2.8-4.9 4.7/5364=39, 2.9/5348=29...(5) HD3 ARG 45 + QB ALA 60 OK 26 100 35 74 2.4-5.5 4.7/5364=39, 2.9/5348=29...(5) HE3 LYS 91 - QB ALA 60 far 0 93 0 - 5.3-37.5 HE2 LYS 91 - QB ALA 60 far 0 93 0 - 6.5-37.5 Violated in 0 structures by 0.00 A. Peak 5368 from cnoeabs.peaks (1.90, 1.31, 23.27 ppm; 5.20 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.78: HB3 GLN 58 + QB ALA 60 OK 78 100 100 79 4.9-5.0 266/5343=70, 5287/5369=27 HB ILE 35 - QB ALA 60 far 0 78 0 - 6.1-6.5 HB2 MET 11 - QB ALA 60 far 0 100 0 - 9.1-12.3 HB3 MET 11 - QB ALA 60 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 5369 from cnoeabs.peaks (0.83, 1.31, 23.27 ppm; 2.66 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 47 + QB ALA 60 OK 93 99 100 93 1.9-2.4 4835=50, 3.2/5350=28...(16) QG1 VAL 47 + QB ALA 60 OK 87 95 100 92 2.5-3.0 2.1/4835=30, 3.2/5350=28...(17) QG2 ILE 35 - QB ALA 60 far 0 97 0 - 6.5-6.9 QD2 LEU 87 - QB ALA 60 far 0 98 0 - 8.1-24.5 QD2 LEU 73 - QB ALA 60 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 5370 from cnoeabs.peaks (3.33, 1.31, 23.27 ppm; 5.79 A): 1 out of 1 assignment used, quality = 0.98: HB3 TYR 70 + QB ALA 60 OK 98 98 100 100 4.9-5.5 5354/787=97, 2.5/5347=79...(10) Violated in 0 structures by 0.00 A. Peak 5377 from cnoeabs.peaks (1.32, 4.49, 45.16 ppm; 4.88 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 60 + HA2 GLY 61 OK 92 92 100 100 4.0-4.7 4.9=97, 4013/2.9=84...(11) HG3 ARG 45 - HA2 GLY 61 far 0 99 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 5378 from cnoeabs.peaks (1.11, 4.49, 45.16 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 66 + HA2 GLY 61 OK 100 100 100 100 1.8-2.8 5379/1.8=75, 1211=41...(13) Violated in 0 structures by 0.00 A. Peak 5379 from cnoeabs.peaks (1.11, 4.08, 45.16 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 66 + HA3 GLY 61 OK 98 99 100 99 1.9-2.8 5378/1.8=70, 2.1/6095=48...(11) Violated in 0 structures by 0.00 A. Peak 5380 from cnoeabs.peaks (1.35, 4.08, 45.16 ppm; 4.78 A increased from 4.50 A): 1 out of 9 assignments used, quality = 0.73: QB ALA 67 + HA3 GLY 61 OK 73 73 100 100 3.9-4.7 5492/2.9=62, 2.9/5516=60...(15) HG2 LYS 91 - HA3 GLY 54 far 5 97 5 - 4.9-37.7 HG3 LYS 91 - HA3 GLY 54 far 0 97 0 - 5.5-39.1 HG3 ARG 45 - HA3 GLY 61 far 0 60 0 - 5.8-9.1 QB ALA 89 - HA3 GLY 61 far 0 98 0 - 7.7-30.2 HG2 LYS 44 - HA3 GLY 61 far 0 76 0 - 8.4-11.3 HB2 LYS 64 - HA3 GLY 61 far 0 92 0 - 8.9-10.5 HG2 LYS 68 - HA3 GLY 61 far 0 81 0 - 8.9-11.8 HG2 LYS 91 - HA3 GLY 61 far 0 100 0 - 9.1-41.8 Violated in 0 structures by 0.00 A. Peak 5384 from cnoeabs.peaks (7.52, 4.49, 45.16 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: H ASN 63 + HA2 GLY 61 OK 100 100 100 100 3.3-4.5 5396=89, 280/3.6=67...(9) H ALA 69 - HA2 GLY 61 far 0 100 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 5385 from cnoeabs.peaks (7.36, 4.49, 45.16 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.66: QD TYR 70 + HA2 GLY 61 OK 66 68 100 97 2.8-3.4 4696/5378=60, ~5387=58...(8) QE PHE 46 - HA2 GLY 61 far 0 95 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 5386 from cnoeabs.peaks (7.52, 4.08, 45.16 ppm; 4.81 A increased from 4.53 A): 2 out of 3 assignments used, quality = 1.00: H ASN 63 + HA3 GLY 61 OK 100 100 100 100 3.3-4.8 5396/1.8=91, 280/3.6=72...(8) HE22 GLN 55 + HA3 GLY 54 OK 52 87 100 60 4.6-5.3 490/3.6=59 H ALA 69 - HA3 GLY 61 far 0 100 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 5387 from cnoeabs.peaks (6.78, 4.08, 45.16 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.75: QE TYR 70 + HA3 GLY 61 OK 75 76 100 99 2.5-3.3 5472/5379=85...(6) HE21 GLN 55 - HA3 GLY 54 far 0 82 0 - 6.1-7.0 HD22 ASN 63 - HA3 GLY 61 far 0 93 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 5389 from cnoeabs.peaks (1.10, 3.99, 63.26 ppm; 5.74 A): 1 out of 2 assignments used, quality = 0.74: QG1 VAL 66 + HB3 SER 62 OK 74 87 100 86 3.8-5.2 5394/4.3=66, 5388/3.9=57 QG2 THR 38 - HB3 SER 62 far 0 85 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 5390 from cnoeabs.peaks (1.53, 4.12, 63.26 ppm; 5.97 A): 1 out of 2 assignments used, quality = 0.63: HB3 LYS 44 + HB2 SER 62 OK 63 96 100 66 5.1-6.0 6081/3.0=65 HB2 ARG 45 - HB2 SER 62 far 0 83 0 - 8.5-9.8 Violated in 2 structures by 0.00 A. Peak 5397 from cnoeabs.peaks (1.03, 2.91, 40.65 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 66 + HB2 ASN 63 OK 95 95 100 100 4.1-4.5 6093/1.8=91, 5470/3.5=86...(9) Violated in 0 structures by 0.00 A. Peak 5406 from cnoeabs.peaks (7.03, 4.62, 51.74 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 46 + HA ASN 63 OK 95 97 100 99 2.1-2.8 2.2/5407=73, 4630=70...(8) HE ARG 45 - HA ASN 63 far 0 76 0 - 7.0-11.3 HD2 HIS 10 - HA ASN 63 far 0 78 0 - 7.7-19.9 Violated in 0 structures by 0.00 A. Peak 5407 from cnoeabs.peaks (7.34, 4.62, 51.74 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 46 + HA ASN 63 OK 97 100 100 97 3.1-3.7 2.2/5406=64, 4631=62...(9) HZ PHE 46 - HA ASN 63 far 0 83 0 - 4.6-4.8 QD TYR 70 - HA ASN 63 far 0 97 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 5408 from cnoeabs.peaks (7.33, 2.91, 40.65 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 46 + HB2 ASN 63 OK 98 99 100 100 4.0-5.2 5407/3.0=88, ~5406=57...(9) HZ PHE 46 + HB2 ASN 63 OK 81 92 90 98 5.4-6.0 4632/3.0=63, ~5407=59...(7) QD TYR 70 - HB2 ASN 63 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 5409 from cnoeabs.peaks (7.33, 2.86, 40.65 ppm; 5.36 A increased from 5.04 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 46 + HB3 ASN 63 OK 99 99 100 100 4.5-5.2 5407/3.0=92, ~5406=62...(8) HZ PHE 46 + HB3 ASN 63 OK 73 92 80 99 5.5-6.5 4632/3.0=68, ~5407=64...(6) QD TYR 70 - HB3 ASN 63 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 5410 from cnoeabs.peaks (7.86, 2.86, 40.65 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.97: H LYS 65 + HB3 ASN 63 OK 97 97 100 100 2.5-4.6 5411/1.8=75, 5452/3.0=54...(11) Violated in 0 structures by 0.00 A. Peak 5411 from cnoeabs.peaks (7.85, 2.91, 40.65 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: H LYS 65 + HB2 ASN 63 OK 99 100 100 100 2.7-4.6 5410/1.8=82, 5452/3.0=59...(11) Violated in 0 structures by 0.00 A. Peak 5415 from cnoeabs.peaks (7.02, 3.28, 60.43 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 46 + HA LYS 64 OK 99 99 100 100 2.3-4.0 5443/2822=64...(16) HD2 HIS 10 - HA LYS 64 far 0 89 0 - 8.5-19.9 HE ARG 45 - HA LYS 64 far 0 63 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 5417 from cnoeabs.peaks (4.63, 3.28, 60.43 ppm; 5.51 A): 1 out of 3 assignments used, quality = 0.97: HA ASN 63 + HA LYS 64 OK 97 99 100 98 4.3-4.3 5406/5415=68...(5) HA GLU 33 - HA LYS 64 far 0 100 0 - 8.7-9.3 HA THR 38 - HA LYS 64 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 5422 from cnoeabs.peaks (1.22, 3.28, 60.43 ppm; 4.70 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HA LYS 64 OK 99 99 100 100 3.9-4.3 4675=79, 4679/4885=66...(11) HD3 LYS 68 + HA LYS 64 OK 78 100 100 78 4.5-5.1 835/1051=55...(6) HD2 LYS 68 - HA LYS 64 far 0 100 0 - 5.3-5.9 HG13 ILE 35 - HA LYS 64 far 0 99 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 5423 from cnoeabs.peaks (1.06, 3.28, 60.43 ppm; 6.01 A increased from 5.65 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + HA LYS 64 OK 99 100 100 100 5.3-6.0 2.1/4675=95...(5) QG2 VAL 66 + HA LYS 64 OK 73 73 100 100 5.8-6.2 5453/3.6=86, 4.3/1046=84...(5) QG2 THR 38 - HA LYS 64 far 0 93 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 5425 from cnoeabs.peaks (1.93, 3.28, 60.43 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: QE MET 48 + HA LYS 64 OK 100 100 100 100 3.6-4.0 4885=99, 4869/2822=60...(17) HB VAL 47 - HA LYS 64 far 0 100 0 - 7.4-8.0 HB VAL 20 - HA LYS 64 far 0 97 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 5426 from cnoeabs.peaks (2.34, 3.28, 60.43 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 48 + HA LYS 64 OK 100 100 100 100 3.4-3.6 4881=91, 5505/4172=84...(12) HG2 MET 11 - HA LYS 64 far 0 65 0 - 8.6-14.7 Violated in 0 structures by 0.00 A. Peak 5427 from cnoeabs.peaks (2.55, 3.28, 60.43 ppm; 3.91 A): 2 out of 2 assignments used, quality = 0.98: HB3 PHE 46 + HA LYS 64 OK 93 100 100 93 3.0-3.7 2.4/5415=45...(7) HG2 MET 48 + HA LYS 64 OK 74 76 100 98 3.2-3.7 3.3/4885=50, 1.8/5426=46...(14) Violated in 0 structures by 0.00 A. Peak 5428 from cnoeabs.peaks (3.76, 3.28, 60.43 ppm; 5.93 A): 1 out of 2 assignments used, quality = 0.63: HA LYS 65 + HA LYS 64 OK 63 63 100 100 4.8-4.9 3.6/1041=78, ~292=68...(14) HB2 SER 36 - HA LYS 64 far 0 97 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 5430 from cnoeabs.peaks (1.93, 1.36, 32.26 ppm; 5.08 A increased from 4.52 A): 1 out of 2 assignments used, quality = 1.00: QE MET 48 + HB2 LYS 64 OK 100 100 100 100 4.5-4.9 5431/1.8=88, 4869/3.0=88...(15) HB VAL 47 - HB2 LYS 64 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 5431 from cnoeabs.peaks (1.92, 1.44, 32.26 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.98: QE MET 48 + HB3 LYS 64 OK 98 98 100 100 3.3-3.9 4869/3.0=68, 5425/3.0=62...(17) HB VAL 47 - HB3 ARG 45 far 0 58 0 - 7.6-8.7 HB VAL 20 - HB3 LYS 64 far 0 90 0 - 9.2-9.5 HB2 MET 11 - HB3 LYS 64 far 0 63 0 - 9.8-17.2 HB VAL 47 - HB3 LYS 64 far 0 98 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 5432 from cnoeabs.peaks (2.55, 0.58, 26.14 ppm; 5.87 A increased from 5.52 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 46 + HG2 LYS 64 OK 100 100 100 100 5.0-5.9 6085/1.8=91, 2.4/5441=83...(12) HG2 MET 48 + HG2 LYS 64 OK 87 87 100 100 3.5-6.0 3.3/4870=89, 4858/1.8=77...(18) Violated in 0 structures by 0.00 A. Peak 5433 from cnoeabs.peaks (1.93, 0.58, 26.14 ppm; 4.85 A): 1 out of 4 assignments used, quality = 1.00: QE MET 48 + HG2 LYS 64 OK 100 100 100 100 2.1-4.3 4870=99, 4869/1.8=97...(20) HB VAL 47 - HG2 LYS 64 far 0 100 0 - 7.9-9.5 HB2 GLU 33 - HG2 LYS 64 far 0 90 0 - 8.6-10.6 HB VAL 20 - HG2 LYS 64 far 0 97 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 5434 from cnoeabs.peaks (1.22, 0.58, 26.14 ppm; 5.02 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HG2 LYS 64 OK 100 100 100 100 2.9-4.1 4677/1.8=97...(9) HD3 LYS 68 + HG2 LYS 64 OK 46 97 70 67 3.3-6.0 5552/4870=33...(8) HD2 LYS 68 + HG2 LYS 64 OK 27 98 50 55 3.9-6.5 5552/4870=33...(7) HG13 ILE 35 - HG2 LYS 64 far 0 95 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 5437 from cnoeabs.peaks (2.56, 0.70, 26.14 ppm; 5.27 A): 2 out of 2 assignments used, quality = 0.99: HB3 PHE 46 + HG3 LYS 64 OK 95 95 100 100 4.3-4.9 6085=88, 2.4/5443=84...(12) HB2 PHE 46 + HG3 LYS 64 OK 73 73 100 100 3.1-3.7 2.4/5443=84, 1.8/6085=78...(13) Violated in 0 structures by 0.00 A. Peak 5438 from cnoeabs.peaks (1.93, 1.46, 29.20 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: QE MET 48 + HD2 LYS 64 OK 100 100 100 100 2.0-4.2 5439/1.8=71, 4869/2.9=65...(16) HB2 GLU 33 - HD2 LYS 64 far 0 90 0 - 7.6-10.5 HB VAL 47 - HD2 LYS 64 far 0 100 0 - 8.1-10.8 Violated in 2 structures by 0.01 A. Peak 5439 from cnoeabs.peaks (1.92, 1.52, 29.20 ppm; 4.28 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.98: QE MET 48 + HD3 LYS 64 OK 98 98 100 100 1.9-4.2 5438/1.8=80, 4869/2.9=69...(15) HB2 GLU 33 - HD3 LYS 64 far 0 81 0 - 8.6-10.6 HB VAL 47 - HD3 LYS 64 far 0 98 0 - 9.2-11.0 HB VAL 20 - HD3 LYS 64 far 0 90 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 5440 from cnoeabs.peaks (7.32, 0.58, 26.14 ppm; 5.82 A): 2 out of 3 assignments used, quality = 0.92: QE PHE 46 + HG2 LYS 64 OK 85 85 100 100 2.4-5.7 2.2/5441=85, ~5443=77...(15) HZ PHE 46 + HG2 LYS 64 OK 49 100 50 99 4.8-7.4 3.8/5441=69, ~5444=57...(7) QD TYR 70 - HG2 LYS 64 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 5441 from cnoeabs.peaks (7.02, 0.58, 26.14 ppm; 5.51 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 46 + HG2 LYS 64 OK 100 100 100 100 2.7-4.3 5443/1.8=95, 4734=73...(18) Violated in 0 structures by 0.00 A. Peak 5442 from cnoeabs.peaks (7.30, 0.70, 26.14 ppm; 5.78 A increased from 5.44 A): 1 out of 2 assignments used, quality = 0.88: HZ PHE 46 + HG3 LYS 64 OK 88 89 100 100 5.5-5.7 3.8/5443=78, ~5444=57...(9) QD TYR 70 - HG3 LYS 64 far 0 65 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5443 from cnoeabs.peaks (7.02, 0.70, 26.14 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 46 + HG3 LYS 64 OK 100 100 100 100 1.9-2.9 4735=90, 4690/4677=65...(19) Violated in 0 structures by 0.00 A. Peak 5444 from cnoeabs.peaks (7.33, 1.46, 29.20 ppm; 5.36 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 46 + HD2 LYS 64 OK 99 99 100 100 3.9-5.2 5446/1.8=71, 2.2/5445=64...(16) HZ PHE 46 - HD2 LYS 64 far 0 92 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 5445 from cnoeabs.peaks (7.01, 1.46, 29.20 ppm; 6.03 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 46 + HD2 LYS 64 OK 100 100 100 100 3.8-5.0 4735/2.9=91, 2.2/5444=91...(15) Violated in 0 structures by 0.00 A. Peak 5446 from cnoeabs.peaks (7.34, 1.52, 29.20 ppm; 5.80 A increased from 5.46 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 46 + HD3 LYS 64 OK 100 100 100 100 4.5-5.8 5444/1.8=90, 2.2/5447=75...(15) HZ PHE 46 - HD3 LYS 64 far 0 83 0 - 6.5-8.0 Violated in 1 structures by 0.00 A. Peak 5447 from cnoeabs.peaks (7.02, 1.52, 29.20 ppm; 6.03 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 46 + HD3 LYS 64 OK 99 99 100 100 4.5-5.4 5443/2.9=90, 2.2/5446=84...(16) Violated in 0 structures by 0.00 A. Peak 5448 from cnoeabs.peaks (7.34, 2.74, 41.78 ppm; 3.72 A): 3 out of 6 assignments used, quality = 0.76: QE PHE 46 + HE3 LYS 44 OK 57 60 100 96 1.9-3.9 2.2/4640=47, 4798/3.5=34...(13) HZ PHE 46 + HE3 LYS 44 OK 28 34 95 88 2.2-4.6 4640=35, 4643/3.0=29...(10) QE PHE 46 + HE3 LYS 64 OK 22 100 25 89 2.8-7.2 5444/3.0=29, 5446/3.0=25...(14) QE PHE 46 - HE2 LYS 64 poor 20 100 20 - 4.0-7.2 HZ PHE 46 - HE3 LYS 64 far 0 68 0 - 4.9-9.1 HZ PHE 46 - HE2 LYS 64 far 0 68 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 5449 from cnoeabs.peaks (7.02, 2.74, 41.78 ppm; 4.51 A): 3 out of 4 assignments used, quality = 0.86: QD PHE 46 + HE3 LYS 64 OK 54 99 55 99 2.8-6.2 5443/3.8=51, 5441/3.8=41...(12) QD PHE 46 + HE3 LYS 44 OK 48 58 95 87 4.0-5.5 3.8/4640=53, 2.2/5448=47...(5) QD PHE 46 + HE2 LYS 64 OK 39 99 40 99 4.0-6.3 5443/3.8=51, 5441/3.8=41...(13) HE ARG 45 - HE3 LYS 44 far 0 31 0 - 9.6-13.0 Violated in 1 structures by 0.00 A. Peak 5455 from cnoeabs.peaks (0.73, 3.74, 59.94 ppm; 4.63 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HA LYS 65 OK 100 100 100 100 4.1-4.4 2.1/5456=63...(12) QG1 VAL 20 + HA LYS 65 OK 71 85 100 83 5.0-5.2 4397/4179=37...(7) HG3 LYS 64 - HA LYS 65 far 0 81 0 - 6.1-6.6 QD1 LEU 12 - HA LYS 65 far 0 85 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 5456 from cnoeabs.peaks (0.77, 3.74, 59.94 ppm; 5.18 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.69: QG1 VAL 20 + HA LYS 65 OK 69 73 100 94 5.0-5.2 2.1/5455=51...(8) QD1 LEU 12 - HA LYS 65 far 0 73 0 - 8.3-10.6 QD1 LEU 73 - HA LYS 65 far 0 99 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 5457 from cnoeabs.peaks (1.97, 3.74, 59.94 ppm; 5.78 A increased from 5.13 A): 2 out of 4 assignments used, quality = 0.92: HE3 LYS 68 + HA LYS 65 OK 78 78 100 100 3.9-5.8 3.0/5555=90, 1.8/5559=80...(10) HB VAL 20 + HA LYS 65 OK 64 65 100 98 5.9-6.1 2.1/5456=90, 2.1/5455=56...(6) HG2 PRO 19 - HA LYS 65 far 0 100 0 - 7.8-8.3 HB2 PRO 19 - HA LYS 65 far 0 92 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 5458 from cnoeabs.peaks (1.76, 3.61, 65.20 ppm; 4.28 A): 3 out of 6 assignments used, quality = 0.99: QE MET 11 + HA VAL 66 OK 95 99 100 96 2.1-4.2 4241=85, 4244/3.2=60 HB3 LYS 65 + HA VAL 66 OK 70 71 100 99 3.7-4.6 303/3.0=55, ~302=54...(15) HB2 LYS 65 + HA VAL 66 OK 61 65 95 98 3.9-5.3 302/3.0=55, ~303=50...(13) HB3 MET 48 - HA VAL 66 far 0 98 0 - 7.6-7.9 HB2 LEU 73 - HA VAL 66 far 0 99 0 - 8.8-10.1 QB ALA 74 - HA VAL 66 far 0 92 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 5460 from cnoeabs.peaks (0.72, 3.61, 65.20 ppm; 5.46 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 20 + HA VAL 66 OK 100 100 100 100 5.0-5.3 5582/4183=97...(5) QD1 LEU 12 - HA VAL 66 far 0 83 0 - 6.6-8.3 QG1 VAL 20 - HA VAL 66 far 0 83 0 - 6.9-7.4 HG3 LYS 64 - HA VAL 66 far 0 83 0 - 8.9-9.4 QG1 VAL 50 - HA VAL 66 far 0 60 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5461 from cnoeabs.peaks (3.77, 1.04, 22.54 ppm; 5.47 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.71: HA ALA 67 + QG2 VAL 66 OK 71 71 100 100 5.3-5.3 2.9/4042=92, 2.1/5507=88...(13) HD3 PRO 19 - QG2 VAL 66 far 0 90 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 5462 from cnoeabs.peaks (4.09, 1.04, 22.54 ppm; 4.85 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.96: HA3 GLY 61 + QG2 VAL 66 OK 96 96 100 100 3.5-4.6 5379/2.1=92, 6095/2.1=84...(11) HA2 GLY 59 - QG2 VAL 66 far 0 63 0 - 7.9-8.2 HA LYS 91 - QG2 VAL 66 far 0 92 0 - 9.8-33.8 Violated in 0 structures by 0.00 A. Peak 5464 from cnoeabs.peaks (1.75, 1.04, 22.54 ppm; 4.04 A increased from 3.80 A): 2 out of 5 assignments used, quality = 0.95: HB3 LYS 65 + QG2 VAL 66 OK 80 93 100 86 3.0-4.2 303/824=68, 3.8/5467=42...(4) QE MET 11 + QG2 VAL 66 OK 74 85 100 87 2.9-4.1 4244=57, 4241/3000=43...(4) HB3 MET 48 - QG2 VAL 66 far 0 100 0 - 8.0-8.3 HB2 LEU 73 - QG2 VAL 66 far 0 100 0 - 9.4-10.5 QB ALA 74 - QG2 VAL 66 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 5465 from cnoeabs.peaks (1.37, 1.04, 22.54 ppm; 4.26 A increased from 3.78 A): 2 out of 8 assignments used, quality = 0.99: QB ALA 67 + QG2 VAL 66 OK 95 100 95 100 4.7-4.9 828/4042=67, 5507=64...(19) QB ALA 69 + QG2 VAL 66 OK 87 89 100 98 4.1-4.2 4184/3000=68...(9) HB2 LYS 64 - QG2 VAL 66 far 0 99 0 - 6.4-6.8 HG2 LYS 44 - QG2 VAL 66 far 0 100 0 - 6.5-9.3 QB ALA 89 - QG2 VAL 66 far 0 96 0 - 6.9-25.5 HG2 LYS 68 - QG2 VAL 66 far 0 100 0 - 7.3-8.6 HB3 LEU 12 - QG2 VAL 66 far 0 99 0 - 8.0-10.3 QB ALA 86 - QG2 VAL 66 far 0 65 0 - 9.5-22.4 Violated in 0 structures by 0.00 A. Peak 5466 from cnoeabs.peaks (1.54, 1.04, 22.54 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: HB3 LYS 44 - QG2 VAL 66 far 0 100 0 - 6.3-7.9 QB ALA 71 - QG2 VAL 66 far 0 85 0 - 7.7-7.8 HD3 LYS 64 - QG2 VAL 66 far 0 92 0 - 7.9-9.1 Violated in 20 structures by 1.77 A. Peak 5467 from cnoeabs.peaks (7.85, 1.04, 22.54 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: H LYS 65 + QG2 VAL 66 OK 100 100 100 100 4.2-4.4 5453=93, 300/824=90...(9) H LEU 12 - QG2 VAL 66 far 0 97 0 - 6.5-8.8 Violated in 0 structures by 0.00 A. Peak 5468 from cnoeabs.peaks (7.53, 1.04, 22.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: H ASN 63 + QG2 VAL 66 OK 97 97 100 100 2.2-3.4 5395=95, 5392/2.1=79...(14) H ALA 69 - QG2 VAL 66 far 0 96 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 5469 from cnoeabs.peaks (7.33, 1.04, 22.54 ppm; 5.20 A increased from 4.63 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 70 + QG2 VAL 66 OK 100 100 100 100 4.7-5.0 4696/2.1=100, 4697=97...(16) QE PHE 46 - QG2 VAL 66 far 0 95 0 - 6.7-7.5 HZ PHE 46 - QG2 VAL 66 far 0 97 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 5470 from cnoeabs.peaks (6.77, 1.04, 22.54 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: HD22 ASN 63 + QG2 VAL 66 OK 100 100 100 100 1.9-2.5 5401=99, 1.7/5399=68...(9) Violated in 0 structures by 0.00 A. Peak 5471 from cnoeabs.peaks (7.32, 1.12, 21.65 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD TYR 70 + QG1 VAL 66 OK 99 99 100 100 1.9-2.4 4696=97, 2.2/5472=70...(15) QD TYR 70 - QG2 THR 13 far 0 79 0 - 6.2-7.8 QE PHE 46 - QG1 VAL 66 far 0 85 0 - 8.0-8.2 HZ PHE 46 - QG1 VAL 66 far 0 100 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 5472 from cnoeabs.peaks (6.79, 1.12, 21.65 ppm; 3.04 A): 1 out of 5 assignments used, quality = 0.95: QE TYR 70 + QG1 VAL 66 OK 95 96 100 100 2.1-2.3 4687=93, 2.2/4696=55...(13) HD22 ASN 63 - QG1 VAL 66 far 0 71 0 - 4.5-4.9 QE TYR 70 - QG2 THR 13 far 0 73 0 - 6.6-8.0 QD TYR 32 - QG1 VAL 66 far 0 60 0 - 8.5-8.9 QD TYR 32 - QG2 THR 13 far 0 41 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 5473 from cnoeabs.peaks (7.34, 1.84, 31.97 ppm; 4.17 A): 5 out of 10 assignments used, quality = 1.00: QD TYR 70 + HB VAL 66 OK 97 97 100 100 4.1-4.3 4696/2.1=89, ~4687=58...(13) QE PHE 46 + HB3 GLU 37 OK 76 78 100 98 3.1-4.2 4689/4680=53...(14) QE PHE 46 + HB2 GLU 37 OK 55 59 100 93 2.1-4.6 ~4742=32, 2.2/4633=31...(13) QE PHE 46 + HB2 LYS 44 OK 37 38 100 98 2.0-4.5 4798/2.9=57, 4797/2.9=35...(12) HZ PHE 46 + HB2 GLU 37 OK 22 42 65 79 3.6-6.2 3.8/4633=23, 4642/3.0=22...(9) HZ PHE 46 - HB3 GLU 37 far 6 58 10 - 4.7-5.9 HZ PHE 46 - HB2 LYS 44 far 3 26 10 - 3.8-6.7 QE PHE 46 - HB VAL 66 far 0 100 0 - 7.5-7.9 HZ PHE 46 - HB VAL 66 far 0 83 0 - 9.5-9.7 QD TYR 70 - HB2 LYS 44 far 0 35 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 5474 from cnoeabs.peaks (7.02, 1.84, 31.97 ppm; 4.48 A): 3 out of 9 assignments used, quality = 0.93: QD PHE 46 + HB3 GLU 37 OK 76 76 100 99 2.3-4.0 4690/4680=72...(13) QD PHE 46 + HB2 GLU 37 OK 56 58 100 98 2.2-4.7 4742/3.0=58, 3.7/4818=47...(13) QD PHE 46 + HB2 LYS 44 OK 35 37 100 94 2.6-4.7 ~4798=43, 4633=42...(9) HD2 HIS 10 - HB VAL 66 far 9 89 10 - 5.0-15.2 QD PHE 46 - HB VAL 66 far 0 99 0 - 5.8-6.3 HE ARG 45 - HB VAL 66 far 0 63 0 - 7.2-12.2 HE ARG 45 - HB3 GLU 37 far 0 42 0 - 8.1-10.9 HE ARG 45 - HB2 GLU 37 far 0 30 0 - 8.4-11.7 HD2 HIS 10 - HB2 LYS 44 far 0 29 0 - 9.9-21.3 Violated in 0 structures by 0.00 A. Peak 5475 from cnoeabs.peaks (6.78, 1.84, 31.97 ppm; 4.81 A): 2 out of 4 assignments used, quality = 0.98: HD22 ASN 63 + HB VAL 66 OK 93 93 100 100 3.9-4.6 5401/2.1=92, ~5399=73...(7) QE TYR 70 + HB VAL 66 OK 76 76 100 100 4.3-4.7 5472/2.1=92, ~4696=71...(11) HD22 ASN 63 - HB2 LYS 44 far 0 32 0 - 6.1-8.8 QE TYR 70 - HB2 LYS 44 far 0 24 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5479 from cnoeabs.peaks (7.52, 1.84, 31.97 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: H ASN 63 + HB VAL 66 OK 100 100 100 100 2.2-2.5 5392=100, 5395/2.1=66...(12) H ASN 63 - HB2 LYS 44 far 0 38 0 - 4.9-6.7 H ALA 69 - HB VAL 66 far 0 100 0 - 5.2-5.3 H ASN 63 - HB2 GLU 37 far 0 59 0 - 7.5-10.7 H ASN 63 - HB3 GLU 37 far 0 78 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 5482 from cnoeabs.peaks (7.54, 1.12, 21.65 ppm; 3.99 A increased from 3.54 A): 2 out of 4 assignments used, quality = 0.98: H ASN 63 + QG1 VAL 66 OK 89 89 100 100 3.6-3.8 5394=89, 5392/2.1=78...(16) H ALA 69 + QG1 VAL 66 OK 86 87 100 99 4.3-4.5 1055/3013=55...(10) H ALA 69 - QG2 THR 13 far 0 64 0 - 7.4-8.6 H SER 36 - QG1 VAL 66 far 0 76 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 5485 from cnoeabs.peaks (7.33, 3.80, 55.50 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 70 + HA ALA 67 OK 100 100 100 100 2.8-3.1 4691=93, 2.5/4188=63...(15) QE PHE 46 - HA ALA 67 far 0 99 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 5486 from cnoeabs.peaks (6.79, 3.80, 55.50 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 70 + HA ALA 67 OK 99 99 100 100 4.9-5.3 2.2/5485=99...(11) QD TYR 32 - HA ALA 67 far 0 73 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 5487 from cnoeabs.peaks (6.08, 3.80, 55.50 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 60 + HA ALA 67 OK 100 100 100 100 2.7-3.1 5360=84, 6046/2.1=83...(10) Violated in 0 structures by 0.00 A. Peak 5488 from cnoeabs.peaks (7.02, 1.37, 18.31 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 46 + QB ALA 67 OK 100 100 100 100 3.9-4.4 2.4/4821=80, 2.4/6084=75...(11) HD2 HIS 10 - QB ALA 67 far 0 97 0 - 7.4-15.4 Violated in 0 structures by 0.00 A. Peak 5489 from cnoeabs.peaks (7.34, 1.37, 18.31 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.97: QD TYR 70 + QB ALA 67 OK 97 97 100 100 4.2-4.5 5485/2.1=92, ~4188=59...(15) QE PHE 46 - QB ALA 67 far 0 100 0 - 5.7-6.1 HZ PHE 46 - QB ALA 67 far 0 83 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 5490 from cnoeabs.peaks (8.54, 3.80, 55.50 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: H GLY 61 + HA ALA 67 OK 99 99 100 100 3.1-3.4 5371/2.1=91, 5375=81...(16) Violated in 0 structures by 0.00 A. Peak 5492 from cnoeabs.peaks (8.54, 1.37, 18.31 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: H GLY 61 + QB ALA 67 OK 99 99 100 100 2.3-2.6 5371=99, 275/6046=56...(16) Violated in 0 structures by 0.00 A. Peak 5493 from cnoeabs.peaks (9.23, 1.37, 18.31 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: H MET 48 + QB ALA 67 OK 100 100 100 100 2.0-2.3 4844=100, 199/5503=58...(17) Violated in 0 structures by 0.00 A. Peak 5494 from cnoeabs.peaks (9.21, 3.80, 55.50 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.90: H MET 48 + HA ALA 67 OK 90 90 100 100 3.9-4.2 4844/2.1=90, 4872=83...(10) Violated in 0 structures by 0.00 A. Peak 5495 from cnoeabs.peaks (6.07, 1.37, 18.31 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.90: HA ALA 60 + QB ALA 67 OK 90 90 100 100 2.2-2.6 6046=90, 5487/2.1=50...(16) Violated in 0 structures by 0.00 A. Peak 5497 from cnoeabs.peaks (5.04, 3.80, 55.50 ppm; 5.77 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 47 + HA ALA 67 OK 100 100 100 100 3.9-4.7 5503/2.1=100...(8) Violated in 0 structures by 0.00 A. Peak 5498 from cnoeabs.peaks (4.48, 3.80, 55.50 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 61 + HA ALA 67 OK 99 99 100 100 3.4-4.7 2.9/5490=66...(15) Violated in 1 structures by 0.01 A. Peak 5501 from cnoeabs.peaks (4.46, 1.37, 18.31 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.97: HA3 GLY 59 + QB ALA 67 OK 89 90 100 99 4.9-5.1 4.8/6046=72...(9) HA2 GLY 61 + QB ALA 67 OK 73 73 100 100 3.6-4.8 2.9/5371=96, 5498/2.1=73...(13) Violated in 0 structures by 0.00 A. Peak 5502 from cnoeabs.peaks (5.61, 1.37, 18.31 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HA MET 48 + QB ALA 67 OK 100 100 100 100 3.9-4.2 3.0/4844=97, 4.0/5505=83...(12) Violated in 0 structures by 0.00 A. Peak 5503 from cnoeabs.peaks (5.04, 1.37, 18.31 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 47 + QB ALA 67 OK 99 100 100 99 2.1-2.7 199/4844=72...(10) Violated in 0 structures by 0.00 A. Peak 5504 from cnoeabs.peaks (2.54, 1.37, 18.31 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: HG2 MET 48 + QB ALA 67 OK 98 99 100 99 2.4-2.9 1.8/5505=62, 4855=40...(16) HB3 PHE 46 + QB ALA 67 OK 87 93 100 94 2.5-3.0 1.8/4821=45, 6084=38...(12) HB2 TYR 32 - QB ALA 67 far 0 76 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 5505 from cnoeabs.peaks (2.34, 1.37, 18.31 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: HG3 MET 48 + QB ALA 67 OK 99 100 100 99 1.8-1.8 4860=56, 719/4844=44...(17) HG2 MET 11 - QB ALA 67 far 0 65 0 - 6.6-10.5 Violated in 0 structures by 0.00 A. Peak 5506 from cnoeabs.peaks (1.77, 1.37, 18.31 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.97: HB3 MET 48 + QB ALA 67 OK 92 92 100 100 2.9-3.2 3.0/5505=60, 717/4844=54...(19) HB2 MET 48 + QB ALA 67 OK 65 65 100 99 4.0-4.2 3.0/5505=60, 4.0/4844=47...(14) QE MET 11 - QB ALA 67 far 0 100 0 - 5.0-6.6 HB2 LYS 65 - QB ALA 67 far 0 81 0 - 5.9-6.2 HG3 GLU 37 - QB ALA 67 far 0 81 0 - 7.0-8.6 QB ALA 74 - QB ALA 67 far 0 98 0 - 7.7-8.0 HB2 LEU 73 - QB ALA 67 far 0 95 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 5507 from cnoeabs.peaks (1.04, 1.37, 18.31 ppm; 4.92 A increased from 4.38 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 66 + QB ALA 67 OK 100 100 100 100 4.7-4.9 4042/828=83...(19) QD2 LEU 34 - QB ALA 67 far 0 90 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 5508 from cnoeabs.peaks (0.83, 1.37, 18.31 ppm; 4.37 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 47 + QB ALA 67 OK 98 99 100 99 3.6-4.1 3.2/5503=68, 4.3/4844=59...(8) QG1 VAL 47 + QB ALA 67 OK 94 95 100 99 3.5-4.1 201/4844=80, 3.2/5503=68...(11) QG2 ILE 35 - QB ALA 67 far 0 97 0 - 6.5-6.9 QD2 LEU 73 - QB ALA 67 far 0 100 0 - 8.7-9.0 QD2 LEU 87 - QB ALA 67 far 0 98 0 - 9.8-23.1 Violated in 0 structures by 0.00 A. Peak 5509 from cnoeabs.peaks (2.55, 3.80, 55.50 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: HB3 PHE 46 + HA ALA 67 OK 100 100 100 100 5.1-5.5 6084/2.1=97, ~4821=81...(7) HG2 MET 48 + HA ALA 67 OK 87 87 100 100 4.6-5.0 ~5505=88, 5537/3.6=87...(13) Violated in 0 structures by 0.00 A. Peak 5510 from cnoeabs.peaks (1.82, 3.80, 55.50 ppm; 5.14 A): 1 out of 5 assignments used, quality = 0.78: HB VAL 66 + HA ALA 67 OK 78 78 100 100 4.0-4.2 2.1/5511=93, 4041/2.9=74...(17) HB2 MET 48 - HA ALA 67 far 0 65 0 - 6.1-6.2 HB2 GLU 37 - HA ALA 67 far 0 100 0 - 9.3-11.3 HB2 LYS 44 - HA ALA 67 far 0 99 0 - 9.6-11.1 HB2 GLU 49 - HA ALA 67 far 0 71 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 5511 from cnoeabs.peaks (1.12, 3.80, 55.50 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 66 + HA ALA 67 OK 100 100 100 100 3.3-3.6 4043/2.9=73...(21) HG12 ILE 35 - HA ALA 67 far 0 76 0 - 7.8-8.2 QG2 THR 13 - HA ALA 67 far 0 89 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 5518 from cnoeabs.peaks (6.82, 3.54, 60.08 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + HA LYS 68 OK 100 100 100 100 2.7-3.2 4604=99, 2.2/4615=63...(22) QE TYR 70 - HA LYS 68 far 0 83 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 5519 from cnoeabs.peaks (6.66, 3.54, 60.08 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + HA LYS 68 OK 99 99 100 100 3.8-4.3 4615=100, 2.2/5518=80...(18) Violated in 0 structures by 0.00 A. Peak 5520 from cnoeabs.peaks (7.42, 1.60, 32.10 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: H ALA 67 + HB2 LYS 68 OK 100 100 100 100 4.7-4.8 315/831=99, 1054/320=84...(9) Violated in 0 structures by 0.00 A. Peak 5521 from cnoeabs.peaks (6.81, 1.60, 32.10 ppm; 5.53 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 32 + HB2 LYS 68 OK 99 99 100 100 4.3-4.7 4611/2.9=95, 4604/3.0=90...(33) QE TYR 70 - HB2 LYS 68 far 0 98 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 5522 from cnoeabs.peaks (6.67, 1.60, 32.10 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + HB2 LYS 68 OK 99 99 100 100 5.1-5.7 4630/3.0=94, 2.2/5521=91...(21) Violated in 0 structures by 0.00 A. Peak 5523 from cnoeabs.peaks (6.81, 1.29, 32.10 ppm; 5.98 A): 1 out of 2 assignments used, quality = 0.95: QD TYR 32 + HB3 LYS 68 OK 95 95 100 100 2.9-3.8 5527/2.9=95, 5525/2.9=92...(33) QE TYR 70 - HB3 LYS 68 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 5524 from cnoeabs.peaks (6.66, 1.29, 32.10 ppm; 5.68 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HB3 LYS 68 OK 100 100 100 100 3.5-4.4 4615/3.0=90, 2.2/5523=73...(24) Violated in 0 structures by 0.00 A. Peak 5525 from cnoeabs.peaks (6.81, 1.37, 25.66 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.95: QD TYR 32 + HG2 LYS 68 OK 95 95 100 100 1.9-4.0 4611/1.8=90...(32) QE TYR 70 - HG2 LYS 68 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (6.66, 1.37, 25.66 ppm; 5.83 A increased from 5.49 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HG2 LYS 68 OK 100 100 100 100 3.7-5.7 2.2/5525=96, ~4611=90...(20) Violated in 0 structures by 0.00 A. Peak 5527 from cnoeabs.peaks (6.80, 0.80, 25.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.87: QD TYR 32 + HG3 LYS 68 OK 87 87 100 100 2.1-3.0 4611=83, 5525/1.8=67...(34) Violated in 0 structures by 0.00 A. Peak 5528 from cnoeabs.peaks (6.68, 0.80, 25.66 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 32 + HG3 LYS 68 OK 93 93 100 100 4.1-5.0 2.2/4611=93, ~5525=64...(21) Violated in 0 structures by 0.00 A. Peak 5529 from cnoeabs.peaks (6.81, 1.23, 28.78 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 32 + HD2 LYS 68 OK 95 95 100 100 4.0-4.2 4611/3.0=79, 5567/3.0=71...(45) QD TYR 32 + HD3 LYS 68 OK 94 94 100 100 4.7-4.9 4611/3.0=79, 5567/3.0=71...(45) Violated in 0 structures by 0.00 A. Peak 5530 from cnoeabs.peaks (6.66, 1.23, 28.78 ppm; 6.01 A increased from 5.66 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 32 + HD2 LYS 68 OK 100 100 100 100 5.7-6.0 5570/3.0=83, ~4611=78...(27) QE TYR 32 + HD3 LYS 68 OK 100 100 100 100 6.0-6.4 5570/3.0=83, ~4611=78...(27) Violated in 0 structures by 0.00 A. Peak 5538 from cnoeabs.peaks (2.33, 3.54, 60.08 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.93: HG3 MET 48 + HA LYS 68 OK 93 93 100 100 3.5-4.1 1.8/4880=93, 4882=93...(23) HG2 MET 11 - HA LYS 68 far 0 90 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 5539 from cnoeabs.peaks (1.92, 3.54, 60.08 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.98: QE MET 48 + HA LYS 68 OK 98 98 100 100 3.6-3.8 4886=97, 4865/3.9=70...(24) HB VAL 20 - HA LYS 68 far 0 90 0 - 6.5-6.6 HG3 GLU 49 - HA LYS 68 far 0 100 0 - 7.8-8.2 HB VAL 47 - HA LYS 68 far 0 98 0 - 8.4-8.9 HB2 MET 11 - HA LYS 68 far 0 63 0 - 8.4-14.6 HB2 GLU 33 - HA LYS 68 far 0 81 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 5540 from cnoeabs.peaks (1.75, 3.54, 60.08 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 48 + HA LYS 68 OK 100 100 100 100 2.0-2.4 4877=69, 1.8/4878=63...(23) QE MET 11 - HA LYS 68 far 0 95 0 - 5.9-8.0 QB ALA 74 - HA LYS 68 far 0 83 0 - 7.5-8.0 HB3 LYS 65 - HA LYS 68 far 0 83 0 - 7.5-7.8 HB2 LEU 73 - HA LYS 68 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (0.73, 3.54, 60.08 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HA LYS 68 OK 100 100 100 100 3.5-3.6 4402/3.0=75, 5543/3.0=72...(19) QG1 VAL 20 - HA LYS 68 far 0 93 0 - 5.4-5.7 HG3 LYS 64 - HA LYS 68 far 0 68 0 - 6.9-7.8 QD1 LEU 12 - HA LYS 68 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (0.73, 1.60, 32.10 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HB2 LYS 68 OK 100 100 100 100 2.9-3.3 4402/1.8=79, 5581/320=52...(18) QG1 VAL 20 - HB2 LYS 68 far 5 93 5 - 4.4-4.7 HG3 LYS 64 - HB2 LYS 68 far 0 68 0 - 5.6-6.7 QD1 LEU 12 - HB2 LYS 68 far 0 93 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 5544 from cnoeabs.peaks (2.53, 1.60, 32.10 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 48 + HB2 LYS 68 OK 100 100 100 100 2.6-3.5 4894=98, 5537/831=81...(38) HB2 TYR 32 - HB2 LYS 68 far 0 87 0 - 6.1-6.4 HB3 PHE 46 - HB2 LYS 68 far 0 85 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 5545 from cnoeabs.peaks (1.94, 1.60, 32.10 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.99: QE MET 48 + HB2 LYS 68 OK 99 99 100 100 3.4-3.9 4865/2.9=80, 4868/2.9=74...(24) HB VAL 20 - HB2 LYS 68 far 0 100 0 - 5.3-5.9 HG2 PRO 19 - HB2 LYS 68 far 0 78 0 - 6.8-7.3 HB VAL 47 - HB2 LYS 68 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 5546 from cnoeabs.peaks (1.93, 1.29, 32.10 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: QE MET 48 + HB3 LYS 68 OK 100 100 100 100 4.1-4.3 4865/2.9=86, 4868/2.9=81...(26) HB VAL 20 + HB3 LYS 68 OK 95 97 100 99 4.3-4.5 2.1/4397=62, ~5543=60...(10) HG3 GLU 49 - HB3 LYS 68 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 5547 from cnoeabs.peaks (2.52, 1.29, 32.10 ppm; 4.98 A): 2 out of 3 assignments used, quality = 0.99: HG2 MET 48 + HB3 LYS 68 OK 98 98 100 100 3.8-4.3 4894/1.8=89, 4857/2.9=80...(36) HB2 TYR 32 + HB3 LYS 68 OK 64 99 65 100 5.0-5.8 4616/2.9=72, ~4611=54...(22) HB3 PHE 46 - HB3 LYS 68 far 0 57 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 5548 from cnoeabs.peaks (2.52, 1.37, 25.66 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: HG2 MET 48 + HG2 LYS 68 OK 100 100 100 100 1.8-3.7 4857/1.8=78...(33) HB2 TYR 32 + HG2 LYS 68 OK 33 96 35 100 3.6-5.3 4616/1.8=61, 2.5/5525=58...(23) HB3 PHE 46 - HG2 LYS 68 far 0 71 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 5549 from cnoeabs.peaks (2.52, 0.80, 25.66 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: HB2 TYR 32 + HG3 LYS 68 OK 99 99 100 100 3.7-4.5 2.5/4611=68, 4616=58...(22) HG2 MET 48 + HG3 LYS 68 OK 98 98 100 100 2.0-3.1 4857=86, 2448/4868=64...(31) HB3 PHE 46 - HG3 LYS 68 far 0 57 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 5550 from cnoeabs.peaks (1.93, 0.80, 25.66 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: QE MET 48 + HG3 LYS 68 OK 100 100 100 100 1.8-2.4 4868=97, 4865/1.8=96...(29) HB VAL 20 - HG3 LYS 68 far 0 100 0 - 6.8-7.1 HB2 GLU 33 - HG3 LYS 68 far 0 97 0 - 7.8-8.0 HG2 PRO 19 - HG3 LYS 68 far 0 65 0 - 8.2-8.5 HG3 GLU 49 - HG3 LYS 68 far 0 99 0 - 8.4-8.6 HB VAL 47 - HG3 LYS 68 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 5551 from cnoeabs.peaks (1.93, 1.37, 25.66 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QE MET 48 + HG2 LYS 68 OK 100 100 100 100 1.9-3.1 4868/1.8=92, 4865=90...(30) HB VAL 20 - HG2 LYS 68 far 0 97 0 - 5.5-7.4 HB2 GLU 33 - HG2 LYS 68 far 0 90 0 - 8.4-8.7 HB VAL 47 - HG2 LYS 68 far 0 100 0 - 8.7-10.4 HG3 GLU 49 - HG2 LYS 68 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 5552 from cnoeabs.peaks (1.94, 1.23, 28.78 ppm; 3.57 A): 2 out of 10 assignments used, quality = 1.00: QE MET 48 + HD3 LYS 68 OK 95 96 100 100 2.1-2.9 4865/3.0=61, 4868/3.0=55...(32) QE MET 48 + HD2 LYS 68 OK 95 96 100 100 1.9-2.2 4865/3.0=61, 4868/3.0=55...(30) HB VAL 20 - HD3 LYS 68 far 0 100 0 - 6.4-6.9 HB VAL 20 - HD2 LYS 68 far 0 100 0 - 7.3-7.6 HB2 GLU 33 - HD2 LYS 68 far 0 100 0 - 7.7-8.2 HG2 PRO 19 - HD3 LYS 68 far 0 89 0 - 8.8-9.2 HB2 GLU 33 - HD3 LYS 68 far 0 100 0 - 9.1-9.9 HG2 PRO 19 - HD2 LYS 68 far 0 89 0 - 9.6-10.0 HB VAL 47 - HD3 LYS 68 far 0 96 0 - 9.9-11.1 HG3 GLU 49 - HD2 LYS 68 far 0 90 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 5553 from cnoeabs.peaks (2.52, 1.23, 28.78 ppm; 4.41 A): 4 out of 6 assignments used, quality = 1.00: HG2 MET 48 + HD3 LYS 68 OK 100 100 100 100 3.1-4.2 4857/3.0=68, 4894/3.5=56...(35) HG2 MET 48 + HD2 LYS 68 OK 100 100 100 100 3.7-4.1 4857/3.0=68, 4894/3.5=56...(33) HB2 TYR 32 + HD2 LYS 68 OK 96 96 100 100 3.4-3.8 4616/3.0=56, ~4611=41...(30) HB2 TYR 32 + HD3 LYS 68 OK 29 96 30 100 4.9-5.2 4616/3.0=56, ~4611=41...(30) HB3 PHE 46 - HD3 LYS 68 far 0 71 0 - 7.4-8.3 HB3 PHE 46 - HD2 LYS 68 far 0 71 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (2.87, 1.23, 28.78 ppm; 4.85 A): 3 out of 11 assignments used, quality = 1.00: HB3 TYR 32 + HD3 LYS 68 OK 93 93 100 100 4.1-4.4 4620/3.0=62, ~4611=51...(32) HB3 TYR 32 + HD2 LYS 68 OK 93 93 100 100 2.6-3.0 4620/3.0=62, ~4611=51...(32) HE2 LYS 65 + HD3 LYS 68 OK 25 97 60 43 3.7-8.3 5.8/5555=42 HE3 LYS 65 - HD3 LYS 68 poor 18 92 45 43 4.4-8.7 5.8/5555=42 HE2 LYS 65 - HD2 LYS 68 far 10 97 10 - 5.1-9.9 HE3 LYS 65 - HD2 LYS 68 far 0 92 0 - 5.8-10.3 HB3 ASN 63 - HD3 LYS 68 far 0 99 0 - 7.4-9.4 HB3 ASN 63 - HD2 LYS 68 far 0 99 0 - 8.6-11.1 HB2 ASN 18 - HD3 LYS 68 far 0 97 0 - 8.8-11.4 HB3 ASN 18 - HD3 LYS 68 far 0 97 0 - 9.0-10.5 HB3 ASN 24 - HD2 LYS 68 far 0 94 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (3.73, 1.23, 28.78 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.96: HA LYS 65 + HD3 LYS 68 OK 96 97 100 99 3.3-3.7 4177/3.5=55, 4179/3.5=49...(14) HA LYS 65 - HD2 LYS 68 far 0 97 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (3.73, 1.37, 25.66 ppm; 5.50 A increased from 5.17 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 65 + HG2 LYS 68 OK 100 100 100 100 4.5-5.5 4177/2.9=92, 5555/3.0=88...(11) Violated in 0 structures by 0.00 A. Peak 5557 from cnoeabs.peaks (2.86, 0.80, 25.66 ppm; 5.54 A): 1 out of 7 assignments used, quality = 1.00: HB3 TYR 32 + HG3 LYS 68 OK 100 100 100 100 2.1-2.9 4620=99, 2.5/5527=95...(23) HE2 LYS 65 - HG3 LYS 68 far 0 78 0 - 6.2-10.8 HE3 LYS 65 - HG3 LYS 68 far 0 68 0 - 7.1-10.8 HB3 ASN 63 - HG3 LYS 68 far 0 100 0 - 8.9-11.0 HB2 ASN 18 - HG3 LYS 68 far 0 100 0 - 9.4-12.0 HB3 ASN 18 - HG3 LYS 68 far 0 100 0 - 9.6-11.0 HB3 ASN 24 - HG3 LYS 68 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (0.73, 1.23, 28.78 ppm; 4.43 A increased from 3.73 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 20 + HD3 LYS 68 OK 100 100 100 100 4.0-4.3 4402/3.5=69, 5543/3.5=67...(21) QG2 VAL 20 + HD2 LYS 68 OK 100 100 100 100 4.5-4.7 4402/3.5=69, 5543/3.5=67...(19) QG1 VAL 20 + HD3 LYS 68 OK 93 93 100 100 4.5-4.9 4395/3.0=70, 4397/3.5=51...(19) QG1 VAL 20 + HD2 LYS 68 OK 23 93 25 100 4.8-5.3 4395/3.0=70, 4397/3.5=51...(18) HG3 LYS 64 - HD3 LYS 68 poor 17 68 25 - 4.8-5.8 HG3 LYS 64 - HD2 LYS 68 far 0 68 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 5559 from cnoeabs.peaks (3.73, 2.23, 40.80 ppm; 5.80 A): 1 out of 1 assignment used, quality = 0.97: HA LYS 65 + HE2 LYS 68 OK 97 97 100 100 3.9-5.8 5555/3.0=93, 5560/1.8=86...(8) Violated in 2 structures by 0.00 A. Peak 5560 from cnoeabs.peaks (3.73, 1.99, 40.80 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.97: HA LYS 65 + HE3 LYS 68 OK 97 97 100 100 3.9-5.8 5555/3.0=91, 5559/1.8=80...(10) Violated in 1 structures by 0.00 A. Peak 5561 from cnoeabs.peaks (2.84, 1.99, 40.80 ppm; 4.37 A): 1 out of 11 assignments used, quality = 0.94: HB3 TYR 32 + HE3 LYS 68 OK 94 95 100 100 2.4-4.3 2.5/5567=74, 5564/1.8=55...(16) HB3 ASN 24 - HB2 LEU 23 poor 20 32 100 63 4.3-4.4 594/4.6=55, 3685/3.9=15 HE2 LYS 17 - HB2 LEU 23 far 0 37 0 - 7.1-12.9 HB3 ASN 18 - HE3 LYS 68 far 0 89 0 - 7.3-10.2 HB3 ASN 18 - HB2 LEU 23 far 0 29 0 - 7.3-8.0 HB2 ASN 18 - HE3 LYS 68 far 0 90 0 - 7.5-11.2 HB3 ASN 24 - HE3 LYS 68 far 0 93 0 - 7.8-8.3 HB2 ASN 18 - HB2 LEU 23 far 0 30 0 - 7.8-9.5 HB3 TYR 32 - HB2 LEU 23 far 0 32 0 - 8.6-9.2 HE3 LYS 17 - HB2 LEU 23 far 0 32 0 - 8.7-12.9 HB3 ASN 63 - HE3 LYS 68 far 0 85 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 5562 from cnoeabs.peaks (2.51, 1.99, 40.80 ppm; 4.83 A increased from 4.54 A): 2 out of 5 assignments used, quality = 1.00: HB2 TYR 32 + HE3 LYS 68 OK 100 100 100 100 2.5-4.8 2.5/5567=84, 1.8/5561=74...(17) HG2 MET 48 + HE3 LYS 68 OK 50 92 55 100 4.9-5.8 4857/3.7=62...(15) HE2 LYS 26 - HB2 LEU 23 far 0 37 0 - 7.0-8.2 HE3 LYS 26 - HB2 LEU 23 far 0 37 0 - 7.6-9.2 HB2 TYR 32 - HB2 LEU 23 far 0 37 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 5563 from cnoeabs.peaks (2.51, 2.23, 40.80 ppm; 5.82 A): 2 out of 2 assignments used, quality = 1.00: HB2 TYR 32 + HE2 LYS 68 OK 100 100 100 100 2.8-4.7 2.5/5569=94, 1.8/5564=93...(15) HG2 MET 48 + HE2 LYS 68 OK 92 92 100 100 4.9-5.7 4857/3.7=80...(14) Violated in 0 structures by 0.00 A. Peak 5564 from cnoeabs.peaks (2.85, 2.23, 40.80 ppm; 5.25 A): 1 out of 5 assignments used, quality = 0.99: HB3 TYR 32 + HE2 LYS 68 OK 99 99 100 100 2.3-4.2 2.5/5569=84, 5561/1.8=79...(14) HB2 ASN 18 - HE2 LYS 68 far 0 97 0 - 7.3-10.7 HB3 ASN 24 - HE2 LYS 68 far 0 98 0 - 7.8-8.3 HB3 ASN 18 - HE2 LYS 68 far 0 96 0 - 7.8-9.7 HB3 ASN 63 - HE2 LYS 68 far 0 93 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (0.73, 2.23, 40.80 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HE2 LYS 68 OK 97 100 100 97 2.4-3.6 2.1/4395=51, 4399=41...(18) QG1 VAL 20 + HE2 LYS 68 OK 88 93 100 95 2.5-3.7 4395=59, 2.1/4399=39...(13) HG3 LYS 64 - HE2 LYS 68 far 0 68 0 - 7.5-8.3 QD1 LEU 12 - HE2 LYS 68 far 0 93 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 5566 from cnoeabs.peaks (0.75, 1.99, 40.80 ppm; 3.39 A): 3 out of 11 assignments used, quality = 0.99: QG1 VAL 20 + HE3 LYS 68 OK 94 100 100 94 2.5-3.8 4395/1.8=61, ~4399=31...(10) QG2 VAL 20 + HE3 LYS 68 OK 80 85 100 94 2.3-3.8 4399/1.8=39, ~4395=37...(16) QD1 LEU 30 + HB2 LEU 23 OK 22 25 100 86 3.1-3.5 6079/3.0=40, 4489/4.6=29...(13) QG1 VAL 20 - HB2 LEU 23 far 0 37 0 - 4.9-5.1 QG2 VAL 20 - HB2 LEU 23 far 0 27 0 - 5.0-5.1 HG2 LYS 26 - HB2 LEU 23 far 0 37 0 - 5.2-6.0 QD1 LEU 30 - HE3 LYS 68 far 0 81 0 - 7.1-8.9 QD1 LEU 79 - HB2 LEU 23 far 0 33 0 - 7.6-8.0 QD1 LEU 12 - HB2 LEU 23 far 0 37 0 - 8.7-11.4 QD1 LEU 73 - HE3 LYS 68 far 0 65 0 - 9.2-10.9 QD1 LEU 12 - HE3 LYS 68 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 5567 from cnoeabs.peaks (6.82, 1.99, 40.80 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + HE3 LYS 68 OK 100 100 100 100 2.6-4.2 5569/1.8=63, 4611/3.7=57...(24) QD TYR 32 - HB2 LEU 23 far 0 37 0 - 6.1-6.6 Violated in 4 structures by 0.02 A. Peak 5568 from cnoeabs.peaks (6.66, 1.99, 40.80 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 32 + HE3 LYS 68 OK 99 99 100 100 3.7-5.2 2.2/5567=87, 5570/1.8=62...(19) QE TYR 32 + HB2 LEU 23 OK 32 35 100 90 4.1-4.6 6201/3.1=65...(7) Violated in 0 structures by 0.00 A. Peak 5569 from cnoeabs.peaks (6.82, 2.23, 40.80 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 32 + HE2 LYS 68 OK 100 100 100 100 2.5-4.2 4739=91, 5567/1.8=90...(26) Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (6.67, 2.23, 40.80 ppm; 5.28 A increased from 4.97 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HE2 LYS 68 OK 100 100 100 100 3.7-5.0 2.2/5569=88...(16) Violated in 0 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (8.69, 1.99, 40.80 ppm; 6.20 A increased from 5.81 A): 1 out of 2 assignments used, quality = 0.58: H TYR 32 + HE3 LYS 68 OK 58 97 60 100 4.9-7.4 654/5567=95, 4.0/5561=72...(4) H TYR 32 - HB2 LEU 23 far 0 34 0 - 8.9-9.7 Violated in 11 structures by 0.42 A. Peak 5572 from cnoeabs.peaks (8.13, 1.38, 17.66 ppm; 5.69 A): 1 out of 3 assignments used, quality = 1.00: H ALA 71 + QB ALA 69 OK 100 100 100 100 4.2-4.6 1002/330=100...(15) H MET 11 - QB ALA 69 lone 2 73 65 3 3.2-8.1 H ALA 89 - QB ALA 69 far 0 87 0 - 9.9-24.6 Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (1.95, 1.38, 17.66 ppm; 3.40 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 19 + QB ALA 69 OK 99 99 100 100 2.2-2.5 1.8/5574=66, 4379=57...(17) HB VAL 20 + QB ALA 69 OK 88 90 100 97 3.3-3.7 2.1/5582=65, ~4404=38...(11) HB2 PRO 19 - QB ALA 69 far 0 68 0 - 4.1-4.4 QE MET 48 - QB ALA 69 far 0 76 0 - 6.7-6.8 HB3 GLU 22 - QB ALA 69 far 0 97 0 - 7.4-8.5 HB2 LEU 76 - QB ALA 69 far 0 99 0 - 7.7-8.0 HB2 GLU 77 - QB ALA 69 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 5574 from cnoeabs.peaks (1.86, 1.38, 17.66 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 19 + QB ALA 69 OK 100 100 100 100 2.6-3.1 4377=68, 2.3/6188=62...(12) HB3 MET 11 - QB ALA 69 lone 1 60 35 5 2.1-7.6 5610/4686=4 HB VAL 66 - QB ALA 69 far 0 81 0 - 4.9-5.0 HB2 GLU 22 - QB ALA 69 far 0 81 0 - 6.7-8.8 HB3 GLN 58 - QB ALA 69 far 0 63 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 5575 from cnoeabs.peaks (0.73, 3.87, 55.25 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HA ALA 69 OK 100 100 100 100 1.9-1.9 4404=99, 5582/2.1=59...(13) QG1 VAL 20 - HA ALA 69 far 0 85 0 - 4.3-4.4 QD1 LEU 12 - HA ALA 69 far 0 85 0 - 6.0-8.6 QD2 LEU 76 - HA ALA 69 far 0 97 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 5576 from cnoeabs.peaks (1.87, 3.87, 55.25 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 19 + HA ALA 69 OK 100 100 100 100 3.6-3.9 4369=98, 5574/2.1=92...(14) HB3 MET 11 - HA ALA 69 poor 15 73 20 - 4.5-11.3 HB2 MET 11 - HA ALA 69 far 10 68 15 - 4.8-11.4 HB2 GLU 22 - HA ALA 69 far 0 68 0 - 7.3-9.6 HB VAL 66 - HA ALA 69 far 0 68 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (1.98, 3.87, 55.25 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 19 + HA ALA 69 OK 99 100 100 100 3.6-4.1 2.3/4369=46, ~5574=39...(18) HG2 PRO 19 + HA ALA 69 OK 90 90 100 100 2.1-2.3 4379/2.1=57, 1.8/4369=50...(17) HB3 PRO 19 - HA ALA 69 far 0 99 0 - 4.9-5.2 HE3 LYS 68 - HA ALA 69 far 0 97 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 5582 from cnoeabs.peaks (0.73, 1.38, 17.66 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 20 + QB ALA 69 OK 100 100 100 100 2.6-2.8 4401=74, 4404/2.1=73...(16) QD1 LEU 12 - QB ALA 69 far 0 85 0 - 4.1-6.0 QG1 VAL 20 - QB ALA 69 far 0 85 0 - 4.4-4.7 QD2 LEU 76 - QB ALA 69 far 0 97 0 - 7.7-7.9 HG3 LYS 64 - QB ALA 69 far 0 81 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 5583 from cnoeabs.peaks (1.13, 1.38, 17.66 ppm; 4.15 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 66 + QB ALA 69 OK 98 98 100 100 3.4-3.6 3.2/4183=77, 5585/330=54...(12) QG2 THR 13 + QB ALA 69 OK 20 76 45 59 4.4-5.5 4278/6188=26...(5) HG3 LYS 14 - QB ALA 69 far 0 65 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 5584 from cnoeabs.peaks (4.38, 1.38, 17.66 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.92: HA TYR 70 + QB ALA 69 OK 92 92 100 100 3.7-3.8 3.0/330=97, 5606=73...(11) Violated in 0 structures by 0.00 A. Peak 5593 from cnoeabs.peaks (4.06, 2.98, 37.49 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 59 + HB2 TYR 70 OK 100 100 100 100 2.3-2.7 5321=99, 5320/1.8=79...(10) HA3 GLY 61 - HB2 TYR 70 far 0 92 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 5594 from cnoeabs.peaks (3.95, 2.98, 37.49 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.85: HA ALA 71 + HB2 TYR 70 OK 85 85 100 100 4.6-4.8 3.0/333=87, 5595/1.8=72...(10) HA ALA 72 - HB2 TYR 70 far 0 93 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 5595 from cnoeabs.peaks (3.95, 3.32, 37.49 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.85: HA ALA 71 + HB3 TYR 70 OK 85 85 100 100 4.1-4.2 3.0/334=91, 5594/1.8=88...(10) HA ALA 72 - HB3 TYR 70 far 0 93 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 5596 from cnoeabs.peaks (4.06, 3.32, 37.49 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: HA2 GLY 59 + HB3 TYR 70 OK 100 100 100 100 2.2-2.7 5320=99, 1.8/5325=73...(11) HA3 GLY 61 - HB3 TYR 70 far 0 92 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (1.77, 3.32, 37.49 ppm; 5.42 A increased from 5.10 A): 3 out of 6 assignments used, quality = 1.00: QE MET 11 + HB3 TYR 70 OK 100 100 100 100 3.9-5.9 4246/2.5=84, 4252/845=69...(7) QB ALA 74 + HB3 TYR 70 OK 95 98 100 97 4.5-5.3 4213/5657=62...(6) HB2 LEU 73 + HB3 TYR 70 OK 80 95 85 100 5.8-7.1 4206/3.0=80, ~4207=74...(17) HB3 MET 48 - HB3 TYR 70 far 0 92 0 - 6.6-7.0 HB2 LYS 91 - HB3 TYR 70 far 0 68 0 - 7.2-37.4 HB2 MET 48 - HB3 TYR 70 far 0 65 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 5598 from cnoeabs.peaks (1.52, 3.32, 37.49 ppm; 5.79 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 71 + HB3 TYR 70 OK 100 100 100 100 4.6-4.6 850/334=98, 5658=97...(13) QB ALA 72 + HB3 TYR 70 OK 21 71 30 97 6.4-6.8 4.2/5658=59, 5691/334=55...(7) HB3 LEU 87 - HB3 TYR 70 far 0 93 0 - 8.5-27.9 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (1.36, 3.32, 37.49 ppm; 5.39 A increased from 4.79 A): 2 out of 7 assignments used, quality = 0.97: QB ALA 67 + HB3 TYR 70 OK 93 93 100 100 5.4-5.5 2.1/4191=93, ~4188=81...(11) QB ALA 69 + HB3 TYR 70 OK 62 63 100 99 5.2-5.3 3.6/845=87, 4686/4.4=53...(8) QB ALA 89 - HB3 TYR 70 far 5 100 5 - 3.6-27.0 HG2 LYS 91 - HB3 TYR 70 far 5 99 5 - 5.1-36.4 HG3 LYS 91 - HB3 TYR 70 far 0 99 0 - 6.7-38.1 HG2 LYS 68 - HB3 TYR 70 far 0 97 0 - 9.0-9.4 QB ALA 86 - HB3 TYR 70 far 0 90 0 - 9.0-22.5 Violated in 0 structures by 0.00 A. Peak 5600 from cnoeabs.peaks (1.10, 3.32, 37.49 ppm; 5.92 A): 1 out of 2 assignments used, quality = 0.87: QG1 VAL 66 + HB3 TYR 70 OK 87 87 100 100 4.8-4.9 4696/2.5=99, 4687/4.4=91...(10) QG2 THR 13 - HB3 TYR 70 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 5601 from cnoeabs.peaks (0.79, 3.32, 37.49 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 73 + HB3 TYR 70 OK 90 90 100 100 3.2-4.1 5706/2.5=88, 5713/3.0=86...(21) QG1 VAL 47 - HB3 TYR 70 far 0 57 0 - 6.2-6.9 HG3 LYS 68 - HB3 TYR 70 far 0 97 0 - 8.9-9.2 QD1 LEU 23 - HB3 TYR 70 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 5602 from cnoeabs.peaks (1.77, 2.98, 37.49 ppm; 6.07 A): 3 out of 7 assignments used, quality = 1.00: QE MET 11 + HB2 TYR 70 OK 100 100 100 100 3.2-5.2 4246/2.5=94, 5590/844=89...(7) QB ALA 74 + HB2 TYR 70 OK 99 100 100 99 5.7-6.4 4212/5594=70...(6) HB3 MET 48 + HB2 TYR 70 OK 80 83 100 97 5.6-5.8 5646/333=87...(4) HB2 LEU 73 - HB2 TYR 70 far 0 87 0 - 6.9-7.4 HB2 MET 48 - HB2 TYR 70 far 0 78 0 - 7.4-7.6 HB2 LYS 65 - HB2 TYR 70 far 0 90 0 - 8.8-9.9 HB2 LYS 91 - HB2 TYR 70 far 0 81 0 - 9.0-37.6 Violated in 0 structures by 0.00 A. Peak 5603 from cnoeabs.peaks (1.54, 2.98, 37.49 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 71 + HB2 TYR 70 OK 85 85 100 100 4.2-4.4 2.9/333=91, 2.1/5594=82...(14) HB3 LEU 87 - HB2 TYR 70 far 0 99 0 - 9.4-28.7 Violated in 0 structures by 0.00 A. Peak 5604 from cnoeabs.peaks (1.37, 2.98, 37.49 ppm; 4.85 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 67 + HB2 TYR 70 OK 100 100 100 100 4.3-4.4 2.1/4188=93, 5489/2.5=72...(12) QB ALA 69 + HB2 TYR 70 OK 88 89 100 100 4.3-4.4 3.6/844=86, 5584/3.0=56...(8) QB ALA 89 - HB2 TYR 70 far 5 96 5 - 5.1-27.1 HG2 LYS 91 - HB2 TYR 70 far 0 89 0 - 6.8-36.8 HG2 LYS 68 - HB2 TYR 70 far 0 100 0 - 7.5-8.1 HG3 LYS 91 - HB2 TYR 70 far 0 89 0 - 8.4-38.5 QB ALA 86 - HB2 TYR 70 far 0 65 0 - 9.7-23.0 HB3 LEU 12 - HB2 TYR 70 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 5606 from cnoeabs.peaks (1.38, 4.40, 61.49 ppm; 5.42 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 69 + HA TYR 70 OK 100 100 100 100 3.7-3.8 330/3.0=99, 5584=92...(11) QB ALA 89 - HA TYR 70 far 3 63 5 - 4.3-24.8 QB ALA 67 - HA TYR 70 far 0 95 0 - 6.6-6.6 HB3 LEU 12 - HA TYR 70 far 0 99 0 - 7.8-10.9 HG2 LYS 68 - HA TYR 70 far 0 90 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 5607 from cnoeabs.peaks (0.76, 4.40, 61.49 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 73 + HA TYR 70 OK 89 89 100 100 1.8-2.1 3.1/4207=66, 2.1/6137=66...(19) QG2 VAL 20 - HA TYR 70 far 0 60 0 - 5.7-5.8 QD1 LEU 12 - HA TYR 70 far 0 95 0 - 7.3-9.4 QD1 LEU 23 - HA TYR 70 far 0 60 0 - 8.1-8.5 QG1 VAL 20 - HA TYR 70 far 0 95 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 5608 from cnoeabs.peaks (0.85, 4.40, 61.49 ppm; 4.51 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.90: QD2 LEU 73 + HA TYR 70 OK 90 90 100 100 4.2-4.4 2.1/5607=85, 2.1/6137=80...(16) QD1 LEU 76 - HA TYR 70 far 0 71 0 - 6.3-6.7 QD2 LEU 87 - HA TYR 70 far 0 96 0 - 6.4-23.3 QD2 LEU 85 - HA TYR 70 far 0 85 0 - 7.1-21.6 QB ALA 75 - HA TYR 70 far 0 95 0 - 7.4-7.5 QG2 VAL 47 - HA TYR 70 far 0 92 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 5609 from cnoeabs.peaks (1.78, 6.80, 117.91 ppm; 5.00 A): 1 out of 5 assignments used, quality = 0.93: QE MET 11 + QE TYR 70 OK 93 93 100 100 2.3-4.0 4247=92, 4246/2.2=73...(12) HB2 LEU 73 - QE TYR 70 far 3 60 5 - 5.6-6.5 QB ALA 74 - QE TYR 70 far 0 99 0 - 6.3-7.6 HB2 LYS 91 - QE TYR 70 far 0 97 0 - 8.0-34.6 HB2 LYS 65 - QE TYR 70 far 0 100 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 5610 from cnoeabs.peaks (1.87, 6.80, 117.91 ppm; 5.70 A): 4 out of 5 assignments used, quality = 1.00: HG3 PRO 19 + QE TYR 70 OK 89 100 90 99 5.8-6.4 6145/4690=84...(5) HB3 MET 11 + QE TYR 70 OK 71 73 100 96 2.8-5.6 4.3/4685=78, 3.0/4249=62 HB VAL 66 + QE TYR 70 OK 68 68 100 100 4.3-4.7 2.1/5612=100...(10) HB2 MET 11 + QE TYR 70 OK 62 68 95 96 2.0-6.4 4.3/4685=78, 3.0/4249=62 HB3 GLN 58 - QE TYR 70 far 0 76 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 5611 from cnoeabs.peaks (1.37, 6.80, 117.91 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 69 + QE TYR 70 OK 95 95 100 99 4.8-4.9 6107/4690=61...(9) QB ALA 89 - QE TYR 70 far 13 88 15 - 4.1-24.5 QB ALA 67 - QE TYR 70 far 5 100 5 - 5.7-6.0 HG2 LYS 91 - QE TYR 70 far 0 78 0 - 7.2-34.6 HB3 LEU 12 - QE TYR 70 far 0 100 0 - 7.3-9.4 HG3 LYS 91 - QE TYR 70 far 0 78 0 - 8.5-35.3 HG2 LYS 68 - QE TYR 70 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 5612 from cnoeabs.peaks (1.11, 6.80, 117.91 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 66 + QE TYR 70 OK 100 100 100 100 2.1-2.3 5472=96, 4696/2.2=63...(13) QG2 THR 13 - QE TYR 70 far 0 95 0 - 6.6-8.0 HG3 LYS 14 - QE TYR 70 far 0 90 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 5613 from cnoeabs.peaks (1.03, 6.80, 117.91 ppm; 4.76 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 66 + QE TYR 70 OK 99 99 100 100 4.3-4.4 2.1/4687=100, ~4696=71...(11) Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (0.82, 6.80, 117.91 ppm; 5.22 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 73 + QE TYR 70 OK 90 90 100 100 4.7-5.2 2.1/4690=96, 4698/2.2=86...(13) QD2 LEU 87 - QE TYR 70 far 12 83 15 - 4.5-23.7 QD2 LEU 85 - QE TYR 70 far 0 94 0 - 6.4-20.1 QG2 VAL 47 - QE TYR 70 far 0 88 0 - 7.7-8.3 QG1 VAL 47 - QE TYR 70 far 0 100 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 5615 from cnoeabs.peaks (0.78, 6.80, 117.91 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 73 + QE TYR 70 OK 100 100 100 100 2.8-3.9 5709=94, 5706/2.2=86...(16) Violated in 0 structures by 0.00 A. Peak 5616 from cnoeabs.peaks (1.11, 7.33, 133.00 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 66 + QD TYR 70 OK 90 90 100 100 1.9-2.4 4687/2.2=100, 5471=98...(16) QG2 THR 13 - QD TYR 70 far 0 90 0 - 6.2-7.8 HG3 LYS 14 - QD TYR 70 far 0 86 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 5617 from cnoeabs.peaks (0.79, 7.33, 133.00 ppm; 6.20 A): 1 out of 4 assignments used, quality = 0.79: QD1 LEU 73 + QD TYR 70 OK 79 79 100 100 1.8-2.0 2.1/5707=99, 5615/2.2=92...(17) QG1 VAL 47 - QD TYR 70 lone 4 48 90 9 6.3-6.9 5324/4692=6 HG3 LYS 68 - QD TYR 70 far 0 86 0 - 8.5-8.8 QD1 LEU 23 - QD TYR 70 far 0 91 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (3.81, 7.33, 133.00 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.92: HA ALA 67 + QD TYR 70 OK 90 90 100 100 2.8-3.1 4188/2.5=99, 5485=99...(15) HD3 PRO 19 + QD TYR 70 OK 26 79 65 52 6.5-7.2 4360/5707=21...(3) Violated in 0 structures by 0.00 A. Peak 5619 from cnoeabs.peaks (3.81, 6.80, 117.91 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 67 + QE TYR 70 OK 99 99 100 100 4.9-5.3 5485/2.2=99, 5486=98...(11) HD3 PRO 19 - QE TYR 70 far 0 90 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 5620 from cnoeabs.peaks (4.09, 6.80, 117.91 ppm; 5.99 A): 2 out of 4 assignments used, quality = 0.98: HA3 GLY 61 + QE TYR 70 OK 95 95 100 100 2.5-3.3 5379/4687=94, ~5385=73...(6) HA2 GLY 59 + QE TYR 70 OK 59 63 100 95 6.1-6.4 5320/4.4=54, 5321/4.4=53...(5) HA LYS 91 - QE TYR 70 far 9 92 10 - 5.9-33.0 HA LYS 14 - QE TYR 70 far 0 94 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 5622 from cnoeabs.peaks (8.58, 1.52, 16.95 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.98: H LEU 73 + QB ALA 71 OK 98 98 100 100 4.5-4.6 1004/4063=88...(7) Violated in 0 structures by 0.00 A. Peak 5623 from cnoeabs.peaks (8.84, 1.52, 16.95 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: H GLY 59 + QB ALA 71 OK 100 100 100 100 2.3-2.5 5315=100, 5318/2.1=54...(24) Violated in 0 structures by 0.00 A. Peak 5624 from cnoeabs.peaks (9.18, 1.52, 16.95 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.85: H VAL 50 + QB ALA 71 OK 85 85 100 100 2.8-3.1 4991=83, 730/5662=67...(20) Violated in 0 structures by 0.00 A. Peak 5625 from cnoeabs.peaks (9.44, 1.52, 16.95 ppm; 5.49 A): 2 out of 2 assignments used, quality = 1.00: H GLU 49 + QB ALA 71 OK 100 100 100 100 3.5-3.7 4951=100, 3.0/5640=91...(22) H GLU 33 + QB ALA 71 OK 98 99 100 98 5.0-5.4 4.6/5637=74...(11) Violated in 0 structures by 0.00 A. Peak 5626 from cnoeabs.peaks (8.83, 3.97, 55.37 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H GLY 59 + HA ALA 71 OK 100 100 100 100 3.6-3.7 5318=100, 5315/2.1=94...(12) Violated in 0 structures by 0.00 A. Peak 5628 from cnoeabs.peaks (5.80, 3.97, 55.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 58 + HA ALA 71 OK 100 100 100 100 3.4-3.6 5272=91, 5639/2.1=90...(10) Violated in 0 structures by 0.00 A. Peak 5629 from cnoeabs.peaks (7.14, 3.97, 55.37 ppm; 5.64 A increased from 5.30 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 57 + HA ALA 71 OK 87 87 100 100 5.2-5.5 2.5/5655=90...(14) Violated in 0 structures by 0.00 A. Peak 5632 from cnoeabs.peaks (7.99, 1.52, 16.95 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.97: H LYS 68 + QB ALA 71 OK 97 97 100 100 4.7-4.8 3.0/4195=96...(10) Violated in 0 structures by 0.00 A. Peak 5633 from cnoeabs.peaks (7.80, 1.52, 16.95 ppm; 5.83 A): 1 out of 1 assignment used, quality = 1.00: H ALA 74 + QB ALA 71 OK 100 100 100 100 4.8-5.1 4211/2.1=99, 863/5717=93...(11) Violated in 0 structures by 0.00 A. Peak 5634 from cnoeabs.peaks (7.53, 1.52, 16.95 ppm; 5.85 A): 1 out of 2 assignments used, quality = 0.99: H ALA 69 + QB ALA 71 OK 99 99 100 100 4.6-4.8 3.6/4195=96, 1057/850=92...(13) H ASN 63 - QB ALA 71 far 0 99 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 5637 from cnoeabs.peaks (6.81, 1.52, 16.95 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 32 + QB ALA 71 OK 99 99 100 100 3.3-3.5 2.2/5638=70, 4608=57...(17) QE TYR 70 - QB ALA 71 far 0 98 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (6.65, 1.52, 16.95 ppm; 3.82 A increased from 3.59 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 32 + QB ALA 71 OK 94 95 100 100 3.4-3.7 2.2/5637=67...(12) Violated in 0 structures by 0.00 A. Peak 5639 from cnoeabs.peaks (5.80, 1.52, 16.95 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 58 + QB ALA 71 OK 98 98 100 100 2.3-2.6 5269=93, 264/5315=69...(21) Violated in 0 structures by 0.00 A. Peak 5640 from cnoeabs.peaks (5.68, 1.52, 16.95 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.98: HA GLU 49 + QB ALA 71 OK 98 98 100 100 2.2-2.4 4957=91, 211/4991=66...(17) Violated in 0 structures by 0.00 A. Peak 5641 from cnoeabs.peaks (8.61, 3.97, 55.37 ppm; 4.97 A): 0 out of 1 assignment used, quality = 0.00: H VAL 47 - HA ALA 71 far 0 92 0 - 9.9-10.3 Violated in 20 structures by 5.10 A. Peak 5650 from cnoeabs.peaks (4.44, 3.97, 55.37 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 59 + HA ALA 71 OK 100 100 100 100 3.7-3.9 6045=99, 5328/2.1=78...(15) Violated in 0 structures by 0.00 A. Peak 5651 from cnoeabs.peaks (4.43, 1.52, 16.95 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.93: HA3 GLY 59 + QB ALA 71 OK 81 81 100 100 3.9-4.0 1.8/5322=93, 3.0/5315=89...(19) HA TYR 70 + QB ALA 71 OK 63 63 100 100 5.0-5.0 3.6/850=86, 3.0/5603=47...(17) HA GLN 55 - QB ALA 71 far 0 99 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 5652 from cnoeabs.peaks (2.80, 1.52, 16.95 ppm; 5.31 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 57 + QB ALA 71 OK 100 100 100 100 3.6-3.8 5015/5662=96...(14) HE2 LYS 56 - QB ALA 71 far 0 90 0 - 8.9-9.5 HE3 LYS 56 - QB ALA 71 far 0 96 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 5653 from cnoeabs.peaks (2.51, 1.52, 16.95 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.92: HG2 MET 48 + QB ALA 71 OK 92 92 100 100 4.4-4.5 3.0/4898=94...(14) HB2 TYR 32 - QB ALA 71 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 5654 from cnoeabs.peaks (3.17, 1.52, 16.95 ppm; 5.69 A): 1 out of 1 assignment used, quality = 1.00: HB2 PHE 57 + QB ALA 71 OK 100 100 100 100 4.2-4.3 5254=100, 5016/5662=95...(13) Violated in 0 structures by 0.00 A. Peak 5655 from cnoeabs.peaks (3.17, 3.97, 55.37 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: HB2 PHE 57 + HA ALA 71 OK 100 100 100 100 3.4-3.7 5721/4213=82...(15) Violated in 0 structures by 0.00 A. Peak 5656 from cnoeabs.peaks (2.78, 3.97, 55.37 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.68: HB3 PHE 57 + HA ALA 71 OK 68 68 100 100 3.6-4.0 1.8/5655=100...(10) Violated in 0 structures by 0.00 A. Peak 5657 from cnoeabs.peaks (3.33, 3.97, 55.37 ppm; 5.46 A): 1 out of 1 assignment used, quality = 0.98: HB3 TYR 70 + HA ALA 71 OK 98 98 100 100 4.1-4.2 334/3.0=92, 5595=83...(10) Violated in 0 structures by 0.00 A. Peak 5658 from cnoeabs.peaks (3.33, 1.52, 16.95 ppm; 5.81 A): 1 out of 1 assignment used, quality = 0.98: HB3 TYR 70 + QB ALA 71 OK 98 98 100 100 4.6-4.6 334/850=96, 5595/2.1=87...(14) Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (1.75, 1.52, 16.95 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 48 + QB ALA 71 OK 100 100 100 100 2.6-2.8 4898=100, 5540/4195=46...(17) QB ALA 74 - QB ALA 71 far 0 83 0 - 4.2-4.4 QE MET 11 - QB ALA 71 far 0 95 0 - 5.6-7.3 HB2 LEU 73 - QB ALA 71 far 0 100 0 - 7.0-7.2 HB3 GLN 55 - QB ALA 71 far 0 99 0 - 8.5-9.0 HB3 LYS 65 - QB ALA 71 far 0 83 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (0.89, 1.52, 16.95 ppm; 5.01 A increased from 4.45 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 23 + QB ALA 71 OK 84 85 100 99 4.6-4.8 5668/4063=72...(8) QB ALA 75 + QB ALA 71 OK 70 71 100 99 4.9-5.0 5763/5662=61...(12) QD1 LEU 76 - QB ALA 71 far 0 95 0 - 6.5-6.9 QD2 LEU 30 - QB ALA 71 far 0 71 0 - 6.7-7.7 HB3 LEU 30 - QB ALA 71 far 0 100 0 - 6.9-8.0 QD1 LEU 87 - QB ALA 71 far 0 100 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 5661 from cnoeabs.peaks (0.80, 1.52, 16.95 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 68 + QB ALA 71 OK 99 100 100 99 4.1-4.3 3028/4195=68...(15) QG1 VAL 47 + QB ALA 71 OK 84 85 100 99 4.4-4.7 202/4843=57...(15) QD1 LEU 73 - QB ALA 71 far 7 65 10 - 4.5-6.0 QG2 ILE 35 - QB ALA 71 far 0 81 0 - 6.2-6.4 QD1 LEU 23 - QB ALA 71 far 0 92 0 - 6.3-6.6 QD2 LEU 79 - QB ALA 71 far 0 87 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 5662 from cnoeabs.peaks (0.69, 1.52, 16.95 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 50 + QB ALA 71 OK 99 100 100 99 2.5-2.8 5025=60, 730/4991=37...(24) HG3 LYS 64 - QB ALA 71 far 0 97 0 - 7.9-8.7 QD2 LEU 76 - QB ALA 71 far 0 81 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 5663 from cnoeabs.peaks (0.24, 1.52, 16.95 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.81: QG2 VAL 50 + QB ALA 71 OK 81 81 100 100 4.1-4.4 2.1/5662=100...(16) Violated in 0 structures by 0.00 A. Peak 5664 from cnoeabs.peaks (1.95, 1.52, 16.95 ppm; 4.55 A): 3 out of 11 assignments used, quality = 1.00: HB2 GLN 58 + QB ALA 71 OK 99 99 100 100 4.7-5.0 2.9/5639=79, 265/5315=70...(9) QE MET 48 + QB ALA 71 OK 76 76 100 100 4.7-4.9 4.0/4898=68...(13) HG3 GLU 49 + QB ALA 71 OK 65 65 100 100 3.9-4.6 3.7/5640=63, 3.0/4988=59...(14) HG2 PRO 19 - QB ALA 71 far 0 99 0 - 6.0-6.3 HB2 PRO 19 - QB ALA 71 far 0 68 0 - 6.1-6.4 HB VAL 47 - QB ALA 71 far 0 76 0 - 6.7-7.0 HB VAL 20 - QB ALA 71 far 0 90 0 - 6.9-7.1 HB2 GLU 51 - QB ALA 71 far 0 93 0 - 7.6-7.8 HB2 GLU 33 - QB ALA 71 far 0 97 0 - 7.7-8.1 HB2 LEU 76 - QB ALA 71 far 0 99 0 - 8.0-8.4 HB2 GLU 77 - QB ALA 71 far 0 100 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 5670 from cnoeabs.peaks (0.70, 3.96, 54.32 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 50 + HA ALA 72 OK 99 100 100 100 1.9-2.1 5763/4217=58, 5017=49...(16) QD2 LEU 76 - HA ALA 72 far 0 90 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 5671 from cnoeabs.peaks (0.25, 3.96, 54.32 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 50 + HA ALA 72 OK 92 92 100 100 3.4-3.7 2.1/5670=100...(11) Violated in 0 structures by 0.00 A. Peak 5672 from cnoeabs.peaks (1.26, 1.49, 17.66 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 23 + QB ALA 72 OK 99 99 100 100 2.4-2.8 1.8/6102=77, 3.1/4478=62...(14) HB3 LYS 68 - QB ALA 72 far 0 65 0 - 4.4-5.0 HG2 LYS 17 - QB ALA 72 far 0 65 0 - 7.4-10.7 HG3 LYS 17 - QB ALA 72 far 0 100 0 - 8.0-11.1 HG3 LYS 65 - QB ALA 72 far 0 100 0 - 8.3-10.5 HB2 LEU 79 - QB ALA 72 far 0 93 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 5673 from cnoeabs.peaks (0.90, 1.49, 17.66 ppm; 3.12 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 23 + QB ALA 72 OK 93 93 100 100 1.8-1.9 4478=82, 5768/2.1=67...(18) QD1 LEU 76 + QB ALA 72 OK 60 87 100 69 2.6-3.4 2.1/5680=41...(9) HB3 LEU 30 - QB ALA 72 far 0 100 0 - 5.2-6.2 QD1 LEU 85 - QB ALA 72 far 0 98 0 - 7.3-16.3 QD1 LEU 87 - QB ALA 72 far 0 99 0 - 8.0-16.7 HD3 LYS 26 - QB ALA 72 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (0.73, 1.49, 17.66 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.99: QG2 VAL 20 + QB ALA 72 OK 99 100 100 99 2.1-2.6 4400=83, 3.2/4389=39...(14) QG1 VAL 20 - QB ALA 72 far 0 85 0 - 3.7-4.1 QD2 LEU 76 - QB ALA 72 far 0 97 0 - 4.3-4.9 QD1 LEU 12 - QB ALA 72 far 0 85 0 - 6.5-8.7 HG2 LYS 26 - QB ALA 72 far 0 81 0 - 6.6-7.1 QD1 LEU 79 - QB ALA 72 far 0 97 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 5675 from cnoeabs.peaks (0.25, 1.49, 17.66 ppm; 5.66 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 50 + QB ALA 72 OK 97 97 100 100 3.2-3.7 4480/4478=91...(13) Violated in 0 structures by 0.00 A. Peak 5676 from cnoeabs.peaks (1.25, 3.96, 54.32 ppm; 5.48 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 23 + HA ALA 72 OK 100 100 100 100 4.2-4.4 3.1/5768=99, 5672/2.1=92...(13) HB2 LEU 79 - HA ALA 72 far 0 100 0 - 8.7-9.1 HD2 LYS 68 - HA ALA 72 far 0 60 0 - 9.5-9.9 HD3 LYS 68 - HA ALA 72 far 0 63 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5677 from cnoeabs.peaks (1.61, 3.96, 54.32 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 23 + HA ALA 72 OK 100 100 100 100 4.7-5.1 2.1/5768=100, ~4478=82...(10) HG LEU 73 + HA ALA 72 OK 87 98 90 99 5.6-7.5 858/3.6=89, 4069/4215=51...(7) HB2 LYS 68 - HA ALA 72 far 0 99 0 - 8.5-8.8 HD3 LYS 91 - HA ALA 72 far 0 65 0 - 9.0-33.2 HG LEU 85 - HA ALA 72 far 0 100 0 - 9.8-23.8 Violated in 0 structures by 0.00 A. Peak 5678 from cnoeabs.peaks (1.79, 3.96, 54.32 ppm; 4.80 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 76 + HA ALA 72 OK 93 93 100 99 4.6-5.0 5680/2.1=88, 871/4219=61...(7) QB ALA 74 + HA ALA 72 OK 87 87 100 100 4.7-4.8 3.4/1086=81, 4.5/4217=69...(15) QE MET 11 - HA ALA 72 far 0 71 0 - 7.6-9.8 HB2 ARG 27 - HA ALA 72 far 0 87 0 - 7.8-8.3 HB2 MET 48 - HA ALA 72 far 0 100 0 - 8.0-8.4 HB2 LYS 31 - HA ALA 72 far 0 99 0 - 9.2-10.8 HG2 GLU 51 - HA ALA 72 far 0 93 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 5679 from cnoeabs.peaks (1.98, 3.96, 54.32 ppm; 4.87 A increased from 4.58 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 19 + HA ALA 72 OK 100 100 100 100 4.5-4.7 ~4380=56, ~4378=56...(13) HG2 PRO 19 - HA ALA 72 far 0 81 0 - 5.7-6.2 HB3 PRO 19 - HA ALA 72 far 0 100 0 - 6.0-6.3 HE3 LYS 68 - HA ALA 72 far 0 99 0 - 7.6-9.3 HB2 LYS 78 - HA ALA 72 far 0 95 0 - 8.2-8.5 HB2 GLU 77 - HA ALA 72 far 0 78 0 - 8.6-10.3 HB2 GLN 58 - HA ALA 72 far 0 83 0 - 9.2-9.4 HB2 GLU 51 - HA ALA 72 far 0 95 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 5680 from cnoeabs.peaks (1.79, 1.49, 17.66 ppm; 4.05 A): 1 out of 10 assignments used, quality = 0.71: HG LEU 76 + QB ALA 72 OK 71 83 100 86 3.5-4.2 2.1/5673=35...(7) QB ALA 74 - QB ALA 72 far 0 96 0 - 5.2-5.3 QE MET 11 - QB ALA 72 far 0 85 0 - 5.3-7.1 HB2 MET 48 - QB ALA 72 far 0 99 0 - 6.7-7.0 HB2 ARG 27 - QB ALA 72 far 0 96 0 - 6.9-7.3 HB2 LYS 31 - QB ALA 72 far 0 100 0 - 8.1-9.4 HB2 LYS 65 - QB ALA 72 far 0 100 0 - 9.2-9.8 HG2 GLU 51 - QB ALA 72 far 0 83 0 - 9.3-9.9 HB3 GLU 33 - QB ALA 72 far 0 65 0 - 9.5-10.2 HG3 GLU 51 - QB ALA 72 far 0 81 0 - 9.8-10.2 Violated in 2 structures by 0.02 A. Peak 5681 from cnoeabs.peaks (1.97, 1.49, 17.66 ppm; 3.09 A): 3 out of 11 assignments used, quality = 1.00: HB2 PRO 19 + QB ALA 72 OK 95 97 100 98 2.1-2.8 6030=37, 2.3/4378=32...(20) HG2 PRO 19 + QB ALA 72 OK 93 97 100 95 2.8-3.3 1.8/4378=34, 4380=33...(18) HB3 PRO 19 + QB ALA 72 OK 27 93 30 96 3.5-4.3 6030=33, 2.3/4378=32...(16) HB2 LEU 76 - QB ALA 72 far 0 73 0 - 4.4-5.3 HE3 LYS 68 - QB ALA 72 far 0 89 0 - 5.3-6.6 HB3 GLU 22 - QB ALA 72 far 0 65 0 - 6.0-7.0 HB2 GLU 77 - QB ALA 72 far 0 97 0 - 7.9-9.5 HB2 GLU 25 - QB ALA 72 far 0 76 0 - 7.9-8.6 HB2 LYS 78 - QB ALA 72 far 0 73 0 - 8.3-8.8 HB2 GLU 51 - QB ALA 72 far 0 100 0 - 9.1-9.5 HB2 GLN 58 - QB ALA 72 far 0 98 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 5682 from cnoeabs.peaks (3.38, 1.49, 17.66 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.98: HA VAL 20 + QB ALA 72 OK 98 98 100 100 2.0-2.4 4389=97, 3.2/5674=56...(18) Violated in 0 structures by 0.00 A. Peak 5683 from cnoeabs.peaks (3.39, 3.96, 54.32 ppm; 6.07 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 20 + HA ALA 72 OK 100 100 100 100 4.6-5.0 4389/2.1=100...(14) Violated in 0 structures by 0.00 A. Peak 5690 from cnoeabs.peaks (6.66, 3.96, 54.32 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HA ALA 72 OK 100 100 100 100 3.5-3.9 4614=100, 5698/2.1=91...(13) Violated in 0 structures by 0.00 A. Peak 5691 from cnoeabs.peaks (8.13, 1.49, 17.66 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: H ALA 71 + QB ALA 72 OK 100 100 100 100 4.0-4.4 337/2.9=92, 850/4.2=76...(17) H ARG 27 - QB ALA 72 far 0 65 0 - 6.8-7.3 H MET 11 - QB ALA 72 far 0 60 0 - 7.7-11.8 H LEU 30 - QB ALA 72 far 0 83 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 5692 from cnoeabs.peaks (7.79, 1.49, 17.66 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: H ALA 74 + QB ALA 72 OK 99 99 100 100 4.5-4.8 343/342=87, 1072/2.9=69...(11) Violated in 0 structures by 0.00 A. Peak 5693 from cnoeabs.peaks (7.60, 1.49, 17.66 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H VAL 20 + QB ALA 72 OK 100 100 100 100 3.2-3.4 4384=100, 570/5674=91...(13) H LYS 17 - QB ALA 72 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 5694 from cnoeabs.peaks (7.51, 1.49, 17.66 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.98: H ALA 69 + QB ALA 72 OK 98 98 100 100 4.9-5.0 3.0/4201=98...(11) Violated in 0 structures by 0.00 A. Peak 5695 from cnoeabs.peaks (7.34, 1.49, 17.66 ppm; 5.22 A): 1 out of 3 assignments used, quality = 0.83: H ALA 75 + QB ALA 72 OK 83 83 100 100 4.4-4.6 5749=83, 1086/2.1=83...(16) QD TYR 70 - QB ALA 72 far 0 97 0 - 6.1-6.8 H GLU 25 - QB ALA 72 far 0 73 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (7.15, 1.49, 17.66 ppm; 6.03 A increased from 5.68 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 57 + QB ALA 72 OK 98 100 100 98 5.7-6.0 5738/5749=67...(8) HD22 ASN 18 - QB ALA 72 poor 17 57 45 66 5.2-7.5 6065/4384=37...(5) Violated in 0 structures by 0.00 A. Peak 5697 from cnoeabs.peaks (6.81, 1.49, 17.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 32 + QB ALA 72 OK 99 99 100 100 3.8-4.2 2.2/5698=97, 5687/2.9=71...(15) QE TYR 70 - QB ALA 72 far 0 98 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 5698 from cnoeabs.peaks (6.66, 1.49, 17.66 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + QB ALA 72 OK 99 99 100 100 1.9-2.2 5688/2.9=58, 4614/2.1=54...(19) Violated in 0 structures by 0.00 A. Peak 5700 from cnoeabs.peaks (8.35, 1.75, 42.30 ppm; 6.15 A increased from 5.46 A): 1 out of 3 assignments used, quality = 1.00: H ALA 72 + HB2 LEU 73 OK 100 100 100 100 5.7-6.0 5665/1.8=100...(11) H TYR 70 - HB2 LEU 73 far 9 95 10 - 6.4-6.9 H ASN 90 - HB2 LEU 73 far 0 60 0 - 7.2-27.2 Violated in 0 structures by 0.00 A. Peak 5701 from cnoeabs.peaks (7.33, 1.75, 42.30 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 70 + HB2 LEU 73 OK 90 100 90 100 4.2-5.5 5706/3.1=82, 5702/1.8=74...(15) H ALA 75 + HB2 LEU 73 OK 61 71 90 96 5.1-5.8 4.6/4067=61, 1083/3.0=55...(5) Violated in 2 structures by 0.01 A. Peak 5702 from cnoeabs.peaks (7.33, 1.67, 42.30 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 70 + HB3 LEU 73 OK 100 100 100 100 3.2-4.7 4577/4207=89...(16) Violated in 0 structures by 0.00 A. Peak 5703 from cnoeabs.peaks (8.35, 1.67, 42.30 ppm; 5.08 A): 2 out of 3 assignments used, quality = 1.00: H ALA 72 + HB3 LEU 73 OK 100 100 100 100 4.2-4.6 1004/857=94, 5665=87...(13) H TYR 70 + HB3 LEU 73 OK 87 87 100 100 4.7-5.4 3.0/4207=92, 5587/3.1=66...(12) H ASN 90 - HB3 LEU 73 far 0 73 0 - 6.6-27.8 Violated in 0 structures by 0.00 A. Peak 5704 from cnoeabs.peaks (8.35, 0.78, 24.28 ppm; 4.72 A): 2 out of 5 assignments used, quality = 1.00: H ALA 72 + QD1 LEU 73 OK 99 100 100 99 3.7-5.2 1004/859=78, 5665/3.1=64...(12) H TYR 70 + QD1 LEU 73 OK 87 87 100 100 3.7-4.2 5587=86, 3.0/5713=85...(19) H ASN 90 - QD1 LEU 73 far 0 73 0 - 6.1-24.9 H ARG 28 - HG2 LYS 26 far 0 41 0 - 8.1-8.9 H ASN 90 - HG2 LYS 26 far 0 25 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 5705 from cnoeabs.peaks (8.27, 0.78, 24.28 ppm; 4.74 A): 0 out of 9 assignments used, quality = 0.00: H GLU 77 - QD1 LEU 73 far 10 100 10 - 4.8-6.2 H ALA 86 - QD1 LEU 73 far 0 89 0 - 5.4-17.1 H ASP 88 - QD1 LEU 73 far 0 89 0 - 6.7-20.3 H ALA 86 - HG2 LYS 26 far 0 32 0 - 7.1-20.8 H GLY 16 - QD1 LEU 73 far 0 76 0 - 7.4-10.7 H GLU 77 - HG2 LYS 26 far 0 41 0 - 7.8-9.7 H VAL 66 - QD1 LEU 73 far 0 100 0 - 8.0-9.2 H ASP 88 - HG2 LYS 26 far 0 32 0 - 8.7-26.0 H GLY 16 - HG2 LYS 26 far 0 26 0 - 9.1-13.5 Violated in 19 structures by 0.70 A. Peak 5706 from cnoeabs.peaks (7.34, 0.78, 24.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.97: QD TYR 70 + QD1 LEU 73 OK 97 97 100 100 1.8-2.0 4699=92, 2.2/4690=59...(17) H GLU 25 - HG2 LYS 26 poor 10 25 40 - 3.4-5.2 H ALA 75 - QD1 LEU 73 far 8 83 10 - 3.9-6.3 H ALA 75 - HG2 LYS 26 far 0 29 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 5707 from cnoeabs.peaks (7.33, 0.84, 24.71 ppm; 4.65 A increased from 3.72 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 70 + QD2 LEU 73 OK 100 100 100 100 4.1-4.5 4699/2.1=90, 4698=85...(14) Violated in 0 structures by 0.00 A. Peak 5708 from cnoeabs.peaks (6.81, 0.84, 24.71 ppm; 5.37 A increased from 4.30 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 70 + QD2 LEU 73 OK 100 100 100 100 4.7-5.2 4690/2.1=97, 5614=90...(13) QD TYR 32 - QD2 LEU 73 far 0 95 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 5709 from cnoeabs.peaks (6.79, 0.78, 24.28 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: QE TYR 70 + QD1 LEU 73 OK 96 96 100 100 2.8-3.9 5615=95, 2.2/5706=87...(16) QD TYR 32 - QD1 LEU 73 far 0 60 0 - 7.5-8.6 HD22 ASN 63 - QD1 LEU 73 far 0 71 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 5713 from cnoeabs.peaks (4.37, 0.78, 24.28 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.71: HA TYR 70 + QD1 LEU 73 OK 71 71 100 100 1.8-2.1 5607=44, 6137/2.1=43...(20) HA PRO 84 - HG2 LYS 26 far 0 40 0 - 7.4-17.4 HA PRO 84 - QD1 LEU 73 far 0 99 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 5714 from cnoeabs.peaks (4.35, 0.84, 24.71 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.95: HA THR 13 + QD2 LEU 73 OK 95 96 100 99 1.9-3.3 6151=95, 4284/2.1=50...(7) HA MET 11 - QD2 LEU 73 far 0 63 0 - 5.1-8.7 HA PRO 84 - QD2 LEU 73 far 0 81 0 - 8.0-14.3 Violated in 0 structures by 0.00 A. Peak 5716 from cnoeabs.peaks (0.86, 4.15, 54.74 ppm; 5.12 A increased from 4.55 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 75 + HA ALA 74 OK 100 100 100 100 5.0-5.0 5761/2.1=97, 866/3.6=94...(13) QD2 LEU 73 + HA ALA 74 OK 73 73 100 100 2.3-5.7 ~348=53, ~4070=53...(10) QD2 LEU 87 - HA ALA 74 far 0 83 0 - 5.8-19.8 QD1 LEU 76 - HA ALA 74 far 0 89 0 - 5.9-6.6 QD2 LEU 85 - HA ALA 74 far 0 65 0 - 6.3-17.2 QD1 LEU 87 - HA ALA 74 far 0 60 0 - 7.2-20.1 QD1 LEU 85 - HA ALA 74 far 0 68 0 - 7.5-15.8 QD2 LEU 30 - HA ALA 74 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 5717 from cnoeabs.peaks (1.53, 1.77, 17.66 ppm; 4.40 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 71 + QB ALA 74 OK 98 98 100 100 4.2-4.4 2.1/4213=93...(18) HB2 LYS 56 - QB ALA 74 far 0 63 0 - 7.5-8.0 HB2 LEU 85 - QB ALA 74 far 0 90 0 - 7.8-17.4 HD2 LYS 56 - QB ALA 74 far 0 100 0 - 8.5-9.2 HB3 LEU 87 - QB ALA 74 far 0 100 0 - 9.1-20.4 HG3 ARG 27 - QB ALA 74 far 0 97 0 - 9.7-10.2 Violated in 1 structures by 0.00 A. Peak 5718 from cnoeabs.peaks (0.87, 1.77, 17.66 ppm; 3.91 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 75 + QB ALA 74 OK 100 100 100 100 3.7-3.8 5761=100, 866/352=81...(20) QD2 LEU 87 - QB ALA 74 far 0 60 0 - 5.6-17.4 QD1 LEU 76 - QB ALA 74 far 0 99 0 - 5.8-6.3 QD1 LEU 87 - QB ALA 74 far 0 83 0 - 6.9-17.6 QD2 LEU 30 - QB ALA 74 far 0 100 0 - 7.4-8.2 QD1 LEU 85 - QB ALA 74 far 0 89 0 - 7.8-14.6 HB3 LEU 30 - QB ALA 74 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 5719 from cnoeabs.peaks (0.70, 1.77, 17.66 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 50 + QB ALA 74 OK 98 98 100 100 4.1-4.2 5012=97, 5748/352=72...(13) QG2 VAL 20 - QB ALA 74 far 0 73 0 - 6.8-7.5 QD2 LEU 76 - QB ALA 74 far 0 97 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 5720 from cnoeabs.peaks (2.80, 1.77, 17.66 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 57 + QB ALA 74 OK 100 100 100 100 3.0-3.2 1.8/5721=83, 2.5/5730=76...(18) HB3 ASP 53 - QB ALA 74 far 0 89 0 - 9.6-10.6 HE3 LYS 56 - QB ALA 74 far 0 96 0 - 9.8-11.0 HE2 LYS 56 - QB ALA 74 far 0 90 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 5721 from cnoeabs.peaks (3.16, 1.77, 17.66 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 57 + QB ALA 74 OK 100 100 100 100 1.8-2.2 5253=64, 2.5/5730=64...(19) HB2 PHE 80 - QB ALA 74 far 0 89 0 - 8.6-8.7 HD3 PRO 81 - QB ALA 74 far 0 100 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 5722 from cnoeabs.peaks (2.22, 4.15, 54.74 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 77 + HA ALA 74 OK 100 100 100 100 2.5-4.2 5799=94, 1.8/5723=78...(9) HG3 MET 11 - HA ALA 74 far 0 68 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 5723 from cnoeabs.peaks (2.46, 4.15, 54.74 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 77 + HA ALA 74 OK 100 100 100 100 2.2-4.6 1.8/5799=84, 879/1095=75...(9) Violated in 0 structures by 0.00 A. Peak 5724 from cnoeabs.peaks (3.15, 4.15, 54.74 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.92: HB2 PHE 57 + HA ALA 74 OK 92 92 100 100 4.5-4.9 5721/2.1=92, ~5720=84...(11) HB2 PHE 80 - HA ALA 74 far 0 63 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 5727 from cnoeabs.peaks (3.94, 4.15, 54.74 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 71 - HA ALA 74 far 0 73 0 - 5.8-6.2 HA ALA 72 - HA ALA 74 far 0 85 0 - 6.5-6.6 HA LEU 76 - HA ALA 74 far 0 100 0 - 6.6-6.7 HA LEU 23 - HA ALA 74 far 0 97 0 - 10.0-10.4 Violated in 20 structures by 0.51 A. Peak 5728 from cnoeabs.peaks (4.66, 1.77, 17.66 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.98: HA PHE 57 + QB ALA 74 OK 98 98 100 100 3.6-4.0 3.0/5721=80, 3.0/5720=74...(13) HA ASN 90 - QB ALA 74 far 5 99 5 - 4.7-26.1 HA LYS 56 - QB ALA 74 far 0 100 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 5730 from cnoeabs.peaks (7.17, 1.77, 17.66 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.88: QD PHE 57 + QB ALA 74 OK 88 89 100 100 1.9-2.4 4669=74, 2.5/5721=54...(17) H LYS 78 - QB ALA 74 far 0 71 0 - 4.5-4.8 QD PHE 80 - QB ALA 74 far 0 60 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 5732 from cnoeabs.peaks (8.26, 1.77, 17.66 ppm; 4.97 A): 1 out of 3 assignments used, quality = 1.00: H GLU 77 + QB ALA 74 OK 100 100 100 100 4.8-5.0 1095/2.1=93, 1087/352=76...(7) H ALA 86 - QB ALA 74 far 0 97 0 - 8.2-17.3 H ASP 88 - QB ALA 74 far 0 97 0 - 9.1-21.1 Violated in 1 structures by 0.00 A. Peak 5733 from cnoeabs.peaks (8.34, 1.77, 17.66 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.99: H ALA 72 + QB ALA 74 OK 99 99 100 100 4.7-5.1 5666=98, 3.6/4213=88...(19) H TYR 70 - QB ALA 74 far 0 99 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 5734 from cnoeabs.peaks (8.56, 1.77, 17.66 ppm; 4.50 A increased from 4.24 A): 2 out of 3 assignments used, quality = 0.99: H LEU 73 + QB ALA 74 OK 94 95 100 99 4.2-4.4 343/863=85, 1077/352=57...(9) H LEU 76 + QB ALA 74 OK 85 85 100 100 4.5-4.5 1007/352=75, 3.6/5761=66...(8) H GLY 61 - QB ALA 74 far 0 60 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 5735 from cnoeabs.peaks (8.64, 1.77, 17.66 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.99: H GLN 58 + QB ALA 74 OK 99 100 100 100 4.0-4.3 5265=87, 259/5721=58...(8) Violated in 2 structures by 0.01 A. Peak 5736 from cnoeabs.peaks (8.82, 1.77, 17.66 ppm; 5.07 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.73: H PHE 57 + QB ALA 74 OK 73 73 100 100 5.0-5.3 2.9/5728=79, 4.0/5721=79...(10) H GLY 59 - QB ALA 74 far 0 93 0 - 5.7-6.1 Violated in 3 structures by 0.02 A. Peak 5740 from cnoeabs.peaks (6.94, 2.05, 53.88 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.98: HZ PHE 57 + HA ALA 75 OK 98 99 100 100 3.2-3.3 5742/2.1=60...(13) HZ PHE 80 - HA ALA 75 far 0 96 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 5741 from cnoeabs.peaks (7.17, 0.87, 19.18 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.89: QD PHE 57 + QB ALA 75 OK 89 89 100 100 2.2-2.5 4672=77, 5738/866=50...(22) H LYS 78 - QB ALA 75 far 0 71 0 - 4.6-4.8 QD PHE 80 - QB ALA 75 far 0 60 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 5742 from cnoeabs.peaks (6.95, 0.87, 19.18 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.94: HZ PHE 57 + QB ALA 75 OK 94 95 100 100 3.6-4.0 5740/2.1=85, 3.8/5741=76...(12) HZ PHE 80 - QB ALA 75 far 0 89 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 5743 from cnoeabs.peaks (7.80, 0.87, 19.18 ppm; 5.01 A): 1 out of 1 assignment used, quality = 1.00: H ALA 74 + QB ALA 75 OK 100 100 100 100 4.2-4.4 350/866=98, 863/5761=90...(15) Violated in 0 structures by 0.00 A. Peak 5744 from cnoeabs.peaks (8.21, 0.87, 19.18 ppm; 6.03 A): 2 out of 4 assignments used, quality = 0.95: H LEU 79 + QB ALA 75 OK 87 87 100 100 4.1-4.5 5746/2.1=79, 369/5810=78...(9) H LYS 56 + QB ALA 75 OK 59 98 100 60 6.4-6.6 4.6/5747=43, 4651/4665=28 H GLU 22 - QB ALA 75 far 0 83 0 - 8.6-9.0 HE21 GLN 58 - QB ALA 75 far 0 100 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 5745 from cnoeabs.peaks (8.35, 0.87, 19.18 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: H ALA 72 + QB ALA 75 OK 100 100 100 100 5.0-5.2 2.9/4217=99...(12) H ARG 28 - QB ALA 75 far 0 100 0 - 8.0-8.7 H TYR 70 - QB ALA 75 far 0 95 0 - 8.4-8.5 H ASN 90 - QB ALA 75 far 0 60 0 - 9.4-22.1 Violated in 0 structures by 0.00 A. Peak 5746 from cnoeabs.peaks (8.20, 2.05, 53.88 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: H LEU 79 + HA ALA 75 OK 100 100 100 100 3.3-3.6 372/4239=70, 371/4237=67...(11) H LYS 56 - HA ALA 75 far 0 99 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 5747 from cnoeabs.peaks (8.79, 0.87, 19.18 ppm; 5.91 A): 2 out of 2 assignments used, quality = 0.99: H PHE 57 + QB ALA 75 OK 98 98 100 100 4.3-4.5 773/4672=94...(11) H GLY 54 + QB ALA 75 OK 37 99 100 37 6.1-6.5 5159/6110=35 Violated in 0 structures by 0.00 A. Peak 5753 from cnoeabs.peaks (2.81, 2.05, 53.88 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 57 + HA ALA 75 OK 99 99 100 100 4.4-4.5 5759/2.1=86, 5751/2.9=80...(15) HB3 ASP 53 - HA ALA 75 far 0 63 0 - 7.1-8.4 HB2 ASN 90 - HA ALA 75 far 0 81 0 - 9.6-29.0 Violated in 0 structures by 0.00 A. Peak 5754 from cnoeabs.peaks (3.17, 2.05, 53.88 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 57 + HA ALA 75 OK 99 99 100 100 4.4-4.7 5758/2.1=85, 5752/2.9=84...(16) HB2 PHE 80 - HA ALA 75 far 0 99 0 - 7.1-7.2 HD3 PRO 81 - HA ALA 75 far 0 92 0 - 8.7-9.0 HD2 ARG 27 - HA ALA 75 far 0 95 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 5755 from cnoeabs.peaks (3.95, 2.05, 53.88 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 76 + HA ALA 75 OK 99 99 100 100 4.7-4.8 ~4075=57, 6158/5746=51...(13) HA ALA 72 - HA ALA 75 far 0 93 0 - 5.5-5.7 HA ALA 71 - HA ALA 75 far 0 85 0 - 7.0-7.5 HA LEU 23 - HA ALA 75 far 0 90 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 5756 from cnoeabs.peaks (4.15, 2.05, 53.88 ppm; 6.17 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 74 + HA ALA 75 OK 100 100 100 100 4.7-4.7 2.1/5767=100, ~5761=90...(14) Violated in 0 structures by 0.00 A. Peak 5758 from cnoeabs.peaks (3.16, 0.87, 19.18 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 57 + QB ALA 75 OK 100 100 100 100 3.6-3.9 2.5/5741=85, 1.8/5759=84...(20) HB2 PHE 80 - QB ALA 75 far 0 89 0 - 6.1-6.3 HD2 ARG 27 - QB ALA 75 far 0 76 0 - 6.5-7.1 HD3 PRO 81 - QB ALA 75 far 0 100 0 - 8.3-8.7 HD2 ARG 28 - QB ALA 75 far 0 100 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 5759 from cnoeabs.peaks (2.80, 0.87, 19.18 ppm; 4.08 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 57 + QB ALA 75 OK 100 100 100 100 2.8-3.0 2.5/5741=79, 1.8/5758=69...(18) HB3 ASP 53 - QB ALA 75 far 0 89 0 - 5.5-6.7 HE2 LYS 56 - QB ALA 75 far 0 90 0 - 7.9-8.7 HE3 LYS 56 - QB ALA 75 far 0 96 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 5760 from cnoeabs.peaks (1.92, 0.87, 19.18 ppm; 4.77 A increased from 4.49 A): 2 out of 7 assignments used, quality = 0.85: HB2 LEU 76 + QB ALA 75 OK 73 73 100 99 4.4-4.6 4.0/4075=71, ~5755=44...(11) HD2 LYS 78 + QB ALA 75 OK 45 100 60 76 5.1-6.4 5828/5742=38...(5) HG3 GLU 49 - QB ALA 75 far 0 100 0 - 6.4-6.8 HB3 GLU 22 - QB ALA 75 far 0 81 0 - 8.8-9.3 HB VAL 20 - QB ALA 75 far 0 90 0 - 8.8-9.0 QE MET 48 - QB ALA 75 far 0 98 0 - 9.0-9.3 HG3 PRO 81 - QB ALA 75 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 5761 from cnoeabs.peaks (1.78, 0.87, 19.18 ppm; 3.84 A): 1 out of 11 assignments used, quality = 1.00: QB ALA 74 + QB ALA 75 OK 100 100 100 100 3.7-3.8 5718=95, 352/866=79...(20) HB3 GLN 55 - QB ALA 75 far 0 65 0 - 4.7-5.4 HB2 ARG 27 - QB ALA 75 far 0 100 0 - 4.9-5.4 HD3 LYS 78 - QB ALA 75 far 0 99 0 - 5.6-6.7 HB2 LEU 73 - QB ALA 75 far 0 76 0 - 6.3-6.7 HB2 LYS 91 - QB ALA 75 far 0 90 0 - 7.6-26.7 HB2 LYS 31 - QB ALA 75 far 0 97 0 - 8.1-9.6 QE MET 11 - QB ALA 75 far 0 99 0 - 8.4-10.2 HB3 MET 48 - QB ALA 75 far 0 71 0 - 8.5-8.8 HB2 MET 48 - QB ALA 75 far 0 89 0 - 8.9-9.4 HB3 ARG 28 - QB ALA 75 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5762 from cnoeabs.peaks (1.48, 0.87, 19.18 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 79 + QB ALA 75 OK 95 100 100 96 2.9-3.5 5766/2.1=65, ~5764=39...(12) QB ALA 72 + QB ALA 75 OK 94 95 100 100 3.7-4.1 2.1/4217=85, 5749/866=45...(14) HB3 LEU 76 - QB ALA 75 far 0 87 0 - 5.3-5.4 HG3 LYS 78 - QB ALA 75 far 0 73 0 - 6.6-6.8 HB2 LYS 56 - QB ALA 75 far 0 81 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 5763 from cnoeabs.peaks (0.70, 0.87, 19.18 ppm; 3.21 A): 1 out of 3 assignments used, quality = 0.95: QG1 VAL 50 + QB ALA 75 OK 95 98 100 97 2.4-2.6 5748/866=41...(11) QD2 LEU 76 - QB ALA 75 far 0 97 0 - 3.9-4.5 QG2 VAL 20 - QB ALA 75 far 0 73 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 5764 from cnoeabs.peaks (0.73, 2.05, 53.88 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 79 + HA ALA 75 OK 96 97 100 98 3.9-4.2 2.1/5766=75, 895/5746=46...(8) QD2 LEU 76 - HA ALA 75 far 0 97 0 - 5.7-6.2 HG2 LYS 26 - HA ALA 75 far 0 81 0 - 8.9-10.6 QG2 VAL 20 - HA ALA 75 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 5765 from cnoeabs.peaks (1.26, 2.05, 53.88 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 79 + HA ALA 75 OK 99 99 100 100 4.8-5.0 3.0/5766=93, 3.1/5764=91...(7) HB3 LEU 23 - HA ALA 75 far 0 100 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 5766 from cnoeabs.peaks (1.48, 2.05, 53.88 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 79 + HA ALA 75 OK 98 100 100 98 2.9-3.1 2.1/5764=68, 894/5746=54...(9) HG3 LYS 78 - HA ALA 75 far 0 85 0 - 5.5-5.8 QB ALA 72 - HA ALA 75 far 0 87 0 - 6.2-6.5 HB3 LEU 76 - HA ALA 75 far 0 95 0 - 6.6-6.6 HB2 LYS 56 - HA ALA 75 far 0 68 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 5767 from cnoeabs.peaks (1.78, 2.05, 53.88 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 74 + HA ALA 75 OK 99 99 100 100 3.8-3.9 352/2.9=79, 4.4=74...(18) HD3 LYS 78 - HA ALA 75 far 0 100 0 - 4.9-5.8 HG LEU 76 - HA ALA 75 far 0 71 0 - 5.4-5.6 HB2 LEU 73 - HA ALA 75 far 0 60 0 - 7.4-8.2 HB2 ARG 27 - HA ALA 75 far 0 99 0 - 7.4-8.3 HB2 LYS 91 - HA ALA 75 far 0 97 0 - 8.0-32.4 HG3 GLU 51 - HA ALA 75 far 0 68 0 - 9.1-9.5 HG2 GLU 51 - HA ALA 75 far 0 71 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 5768 from cnoeabs.peaks (0.90, 3.96, 54.32 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.88: QD2 LEU 23 + HA ALA 72 OK 88 93 100 94 1.9-2.2 4478/2.1=50, 5668/2.9=26...(15) QD1 LEU 76 - HA ALA 72 far 0 87 0 - 4.3-4.8 HB3 LEU 30 - HA ALA 72 far 0 100 0 - 5.9-7.3 QD1 LEU 85 - HA ALA 72 far 0 98 0 - 9.3-18.5 Violated in 0 structures by 0.00 A. Peak 5769 from cnoeabs.peaks (3.18, 0.71, 23.37 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 80 + QD2 LEU 76 OK 100 100 100 100 2.6-3.1 5886=98, 2.5/4709=81...(19) HD3 PRO 81 - QD2 LEU 76 far 0 81 0 - 6.8-7.1 HD2 ARG 27 - QD2 LEU 76 far 0 99 0 - 7.3-8.1 HB2 PHE 57 - QD2 LEU 76 far 0 96 0 - 8.4-8.9 HD2 ARG 28 - QD2 LEU 76 far 0 90 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 5770 from cnoeabs.peaks (2.90, 0.71, 23.37 ppm; 4.06 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.99: HB3 PHE 80 + QD2 LEU 76 OK 99 99 100 100 3.6-4.0 5887=98, 2.5/4709=82...(18) HE2 LYS 14 - QD2 LEU 76 far 0 97 0 - 5.7-12.4 HE3 LYS 14 - QD2 LEU 76 far 0 99 0 - 5.9-12.5 HB2 ASN 24 - QD2 LEU 76 far 0 83 0 - 7.2-7.7 HB2 ASP 53 - QD2 LEU 76 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 5771 from cnoeabs.peaks (2.50, 0.71, 23.37 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.96: HE2 LYS 26 + QD2 LEU 76 OK 89 97 100 92 2.1-3.2 3.9/6114=46, 4.9/6185=34...(9) HE3 LYS 26 + QD2 LEU 76 OK 61 93 85 77 3.1-4.4 3.9/6114=46, 4.9/6185=34...(6) Violated in 0 structures by 0.00 A. Peak 5772 from cnoeabs.peaks (2.05, 0.71, 23.37 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.90: HG2 GLU 22 + QD2 LEU 76 OK 90 90 100 99 2.0-2.8 4465=59, 1.8/4462=56...(15) HA ALA 75 - QD2 LEU 76 far 0 100 0 - 5.7-6.2 HB3 GLU 77 - QD2 LEU 76 far 0 90 0 - 6.3-7.2 QE MET 21 - QD2 LEU 76 far 0 100 0 - 7.7-8.3 HB2 MET 21 - QD2 LEU 76 far 0 99 0 - 8.2-8.4 HB2 GLN 55 - QD2 LEU 76 far 0 93 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 5773 from cnoeabs.peaks (1.25, 0.71, 23.37 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 23 + QD2 LEU 76 OK 96 97 100 99 2.6-3.2 4470=58, 4477/2.1=41...(13) HB2 LEU 79 - QD2 LEU 76 far 0 100 0 - 4.7-5.2 HG3 LYS 17 - QD2 LEU 76 far 0 81 0 - 6.3-9.8 HG2 LYS 17 - QD2 LEU 76 far 0 97 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 5774 from cnoeabs.peaks (7.03, 3.94, 58.16 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 80 + HA LEU 76 OK 100 100 100 100 3.6-4.0 2.2/4240=95...(17) Violated in 0 structures by 0.00 A. Peak 5775 from cnoeabs.peaks (7.34, 1.95, 41.92 ppm; 5.81 A): 1 out of 3 assignments used, quality = 0.93: H ALA 75 + HB2 LEU 76 OK 93 93 100 100 4.3-4.5 1007/869=93...(11) QD TYR 70 - HB2 LEU 76 far 0 90 0 - 8.2-8.8 H GLU 25 - HB2 LEU 76 far 0 87 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 5776 from cnoeabs.peaks (7.20, 1.95, 41.92 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 80 + HB2 LEU 76 OK 100 100 100 100 4.3-4.7 4703=100, 4705/1.8=99...(27) H LYS 78 + HB2 LEU 76 OK 100 100 100 100 4.7-4.9 363/4077=87, 1092/869=84...(9) QE PHE 57 - HB2 LEU 76 far 0 97 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 5777 from cnoeabs.peaks (7.34, 1.46, 41.92 ppm; 6.06 A increased from 5.70 A): 1 out of 3 assignments used, quality = 0.83: H ALA 75 + HB3 LEU 76 OK 83 83 100 100 5.8-6.0 5775/1.8=87, 4.6/870=86...(11) H GLU 25 - HB3 LEU 76 far 0 73 0 - 8.7-9.0 QD TYR 70 - HB3 LEU 76 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 5778 from cnoeabs.peaks (7.21, 1.46, 41.92 ppm; 5.44 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 80 + HB3 LEU 76 OK 100 100 100 100 3.2-3.6 4705=100, 4701/2.9=98...(25) H LYS 78 + HB3 LEU 76 OK 99 99 100 100 5.1-5.4 363/359=88, 1092/870=78...(7) QE PHE 57 - HB3 LEU 76 far 0 100 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 5779 from cnoeabs.peaks (7.36, 1.81, 26.77 ppm; 5.72 A): 1 out of 2 assignments used, quality = 1.00: H ALA 75 + HG LEU 76 OK 100 100 100 100 4.4-4.8 1007/871=99, 1087/360=69...(10) H GLU 25 - HG LEU 76 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 5780 from cnoeabs.peaks (7.20, 1.81, 26.77 ppm; 5.91 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 80 + HG LEU 76 OK 100 100 100 100 3.2-3.9 4709/2.1=100...(20) H LYS 78 + HG LEU 76 OK 100 100 100 100 6.0-6.3 1092/871=91, 363/360=85...(6) QE PHE 57 - HG LEU 76 far 0 97 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 5781 from cnoeabs.peaks (7.18, 0.88, 26.00 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.76: QD PHE 80 + QD1 LEU 76 OK 76 76 100 100 4.1-4.2 5786/2.1=93, 4707=71...(18) H LYS 78 - QD1 LEU 76 far 0 85 0 - 6.1-6.3 HD2 HIS 15 - QD1 LEU 76 far 0 93 0 - 6.2-11.1 QD PHE 57 - QD1 LEU 76 far 0 76 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 5782 from cnoeabs.peaks (8.37, 0.71, 23.37 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.97: H LEU 23 + QD2 LEU 76 OK 97 97 100 100 3.2-3.7 4468=80, 587/5773=63...(13) H ALA 72 - QD2 LEU 76 far 0 68 0 - 7.3-7.7 H ARG 28 - QD2 LEU 76 far 0 76 0 - 7.8-8.4 H ASN 90 - QD2 LEU 76 far 0 100 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 5784 from cnoeabs.peaks (7.86, 0.71, 23.37 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.99: H PHE 80 + QD2 LEU 76 OK 99 99 100 100 4.3-4.5 5882/3221=80...(8) HD21 ASN 24 - QD2 LEU 76 far 0 92 0 - 7.5-8.5 H LEU 12 - QD2 LEU 76 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 5785 from cnoeabs.peaks (7.76, 0.71, 23.37 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.90: H ASN 24 + QD2 LEU 76 OK 90 90 100 99 4.8-5.2 77/5782=74, 4.6/5773=74...(7) Violated in 0 structures by 0.00 A. Peak 5786 from cnoeabs.peaks (7.19, 0.71, 23.37 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.95: QD PHE 80 + QD2 LEU 76 OK 95 95 100 100 1.7-1.7 4709=95, 4240/3221=58...(17) H LYS 78 - QD2 LEU 76 far 0 98 0 - 5.7-6.0 HD2 HIS 15 - QD2 LEU 76 far 0 73 0 - 6.9-12.4 QE PHE 57 - QD2 LEU 76 far 0 78 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 5787 from cnoeabs.peaks (7.03, 0.71, 23.37 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 80 + QD2 LEU 76 OK 100 100 100 100 2.3-2.8 2.2/4709=89, 4727=78...(20) Violated in 0 structures by 0.00 A. Peak 5788 from cnoeabs.peaks (7.87, 3.94, 58.16 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.98: H PHE 80 + HA LEU 76 OK 98 98 100 100 2.9-3.0 5882=94, 4.4/4240=54...(11) Violated in 0 structures by 0.00 A. Peak 5789 from cnoeabs.peaks (5.04, 3.94, 58.16 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 80 + HA LEU 76 OK 97 97 100 100 5.1-5.2 3424/4701=93...(8) Violated in 0 structures by 0.00 A. Peak 5790 from cnoeabs.peaks (7.86, 3.87, 58.49 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.69: H PHE 80 + HA GLU 77 OK 69 99 100 70 4.2-4.3 5823/3.6=61, 5878/3.0=22 Violated in 0 structures by 0.00 A. Peak 5791 from cnoeabs.peaks (8.55, 2.46, 36.55 ppm; 5.66 A): 2 out of 3 assignments used, quality = 0.99: H LEU 76 + HG3 GLU 77 OK 99 99 100 100 3.6-5.6 356/879=93, 1092/4.9=66...(8) H LEU 73 + HG3 GLU 77 OK 28 73 40 97 6.1-6.7 4.4/5802=78, 4.4/5801=52...(4) H ASP 82 - HG3 GLU 77 far 0 97 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 5792 from cnoeabs.peaks (8.56, 2.22, 36.55 ppm; 5.65 A): 2 out of 4 assignments used, quality = 0.98: H LEU 76 + HG2 GLU 77 OK 93 93 100 100 3.7-4.2 356/3275=86...(7) H LEU 73 + HG2 GLU 77 OK 74 87 90 94 5.4-6.7 4.4/6104=66, 4.6/5795=56...(4) H ASP 82 - HG2 GLU 77 far 0 90 0 - 8.9-9.6 H GLY 29 - HG2 GLU 25 far 0 29 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 5794 from cnoeabs.peaks (7.78, 2.46, 36.55 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.73: H ALA 74 + HG3 GLU 77 OK 73 73 100 100 4.3-5.5 5795/1.8=94, 2.9/5723=91...(11) Violated in 0 structures by 0.00 A. Peak 5795 from cnoeabs.peaks (7.78, 2.22, 36.55 ppm; 5.59 A): 1 out of 1 assignment used, quality = 0.73: H ALA 74 + HG2 GLU 77 OK 73 73 100 100 3.9-4.8 2.9/5799=88, 5794/1.8=69...(11) Violated in 0 structures by 0.00 A. Peak 5798 from cnoeabs.peaks (4.14, 2.46, 36.55 ppm; 4.81 A increased from 4.53 A): 2 out of 3 assignments used, quality = 0.97: HA ALA 74 + HG3 GLU 77 OK 95 95 100 100 2.2-4.6 5723=87, 5799/1.8=86...(9) HA MET 21 + HG3 GLU 25 OK 36 50 85 85 4.6-7.1 1038/602=52...(5) HB THR 83 - HG3 GLU 77 far 14 96 15 - 4.9-13.3 Violated in 0 structures by 0.00 A. Peak 5799 from cnoeabs.peaks (4.14, 2.22, 36.55 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.94: HA ALA 74 + HG2 GLU 77 OK 94 95 100 100 2.5-4.2 5722=75, 5723/1.8=63...(9) HA MET 21 - HG2 GLU 25 poor 17 58 30 - 4.5-8.3 HB THR 83 - HG2 GLU 77 far 0 96 0 - 6.5-13.4 Violated in 0 structures by 0.00 A. Peak 5800 from cnoeabs.peaks (1.61, 2.46, 36.55 ppm; 4.23 A): 0 out of 16 assignments used, quality = 0.00: HG LEU 85 - HG3 GLU 77 far 5 100 5 - 3.0-18.2 HG LEU 73 - HG3 GLU 77 far 5 98 5 - 4.8-7.2 HB3 LEU 85 - HG3 GLU 77 far 4 85 5 - 4.0-16.3 HD2 LYS 14 - HG3 GLU 77 far 0 68 0 - 6.5-12.8 HD3 LYS 14 - HG3 GLU 77 far 0 65 0 - 6.7-12.5 HG LEU 23 - HG3 GLU 25 far 0 53 0 - 6.9-8.4 HB2 LEU 87 - HG3 GLU 77 far 0 97 0 - 6.9-22.5 HG LEU 87 - HG3 GLU 77 far 0 100 0 - 7.0-22.3 HB3 LEU 85 - HG3 GLU 25 far 0 39 0 - 8.3-27.7 HG LEU 85 - HG3 GLU 25 far 0 52 0 - 8.5-27.7 HB2 LEU 87 - HG3 GLU 25 far 0 48 0 - 8.6-29.3 HD3 LYS 14 - HG3 GLU 25 far 0 28 0 - 9.5-19.2 HG LEU 87 - HG3 GLU 25 far 0 53 0 - 9.5-29.0 HD2 LYS 14 - HG3 GLU 25 far 0 29 0 - 9.6-18.6 HD3 LYS 91 - HG3 GLU 77 far 0 65 0 - 9.6-32.7 HG LEU 23 - HG3 GLU 77 far 0 100 0 - 9.7-11.5 Violated in 19 structures by 1.01 A. Peak 5801 from cnoeabs.peaks (0.85, 2.46, 36.55 ppm; 4.55 A): 2 out of 13 assignments used, quality = 0.83: QD2 LEU 73 + HG3 GLU 77 OK 77 90 85 100 2.0-5.5 2.1/5802=87, 5805/1.8=49...(13) QD1 LEU 76 + HG3 GLU 77 OK 28 71 45 88 4.4-5.9 3.1/5803=44, 4080/879=42...(7) QD2 LEU 85 - HG3 GLU 77 far 13 85 15 - 3.1-15.8 HD2 LYS 26 - HG3 GLU 25 far 8 51 15 - 3.6-7.0 QB ALA 75 - HG3 GLU 77 far 0 95 0 - 5.2-7.4 QD1 LEU 76 - HG3 GLU 25 far 0 31 0 - 5.9-7.6 QD2 LEU 87 - HG3 GLU 77 far 0 96 0 - 6.1-20.0 QD2 LEU 85 - HG3 GLU 25 far 0 39 0 - 6.1-24.1 QD2 LEU 87 - HG3 GLU 25 far 0 47 0 - 6.5-25.6 QD2 LEU 30 - HG3 GLU 25 far 0 46 0 - 7.8-9.2 QB ALA 75 - HG3 GLU 25 far 0 46 0 - 9.0-10.9 QD2 LEU 73 - HG3 GLU 25 far 0 43 0 - 9.2-12.6 QD2 LEU 30 - HG3 GLU 77 far 0 95 0 - 9.3-12.1 Violated in 3 structures by 0.07 A. Peak 5802 from cnoeabs.peaks (0.76, 2.46, 36.55 ppm; 3.93 A): 1 out of 13 assignments used, quality = 0.33: QD1 LEU 73 + HG3 GLU 77 OK 33 97 35 98 3.6-6.3 6103=80, 6104/1.8=47...(10) HG2 LYS 26 - HG3 GLU 25 poor 19 42 45 - 4.0-7.4 QD1 LEU 23 - HG3 GLU 25 far 0 34 0 - 6.0-8.1 QD2 LEU 79 - HG3 GLU 77 far 0 83 0 - 6.0-8.8 QD1 LEU 30 - HG3 GLU 25 far 0 52 0 - 6.1-7.0 QD1 LEU 23 - HG3 GLU 77 far 0 76 0 - 6.1-7.7 QG1 VAL 20 - HG3 GLU 25 far 0 39 0 - 6.8-8.6 QD1 LEU 79 - HG3 GLU 77 far 0 63 0 - 7.2-9.7 HG2 LYS 26 - HG3 GLU 77 far 0 89 0 - 8.5-11.0 QD1 LEU 12 - HG3 GLU 25 far 0 39 0 - 9.0-12.6 QD1 LEU 12 - HG3 GLU 77 far 0 85 0 - 9.3-12.8 QD1 LEU 30 - HG3 GLU 77 far 0 100 0 - 9.5-11.3 QD1 LEU 79 - HG3 GLU 25 far 0 27 0 - 9.6-12.3 Violated in 18 structures by 1.05 A. Peak 5803 from cnoeabs.peaks (1.46, 2.46, 36.55 ppm; 5.75 A increased from 5.11 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 76 + HG3 GLU 77 OK 99 100 100 99 3.8-5.6 359/879=92, 870/5791=51...(9) HG3 LYS 78 - HG3 GLU 77 far 15 100 15 - 5.4-8.3 HG LEU 79 - HG3 GLU 77 far 9 90 10 - 6.3-9.3 HB3 LEU 76 - HG3 GLU 25 far 0 53 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 5804 from cnoeabs.peaks (0.78, 2.22, 36.55 ppm; 5.00 A increased from 4.21 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + HG2 GLU 77 OK 100 100 100 100 4.3-4.9 6104=100, 6103/1.8=95...(9) HG2 LYS 26 - HG2 GLU 25 poor 14 31 45 - 5.0-8.0 QD2 LEU 79 - HG2 GLU 77 far 0 98 0 - 5.9-7.9 QD1 LEU 30 - HG2 GLU 25 far 0 59 0 - 5.9-6.9 QD1 LEU 23 - HG2 GLU 77 far 0 96 0 - 6.1-6.7 QD1 LEU 23 - HG2 GLU 25 far 0 54 0 - 6.9-8.3 HG2 LYS 26 - HG2 GLU 77 far 0 63 0 - 8.6-11.4 QD1 LEU 30 - HG2 GLU 77 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 5805 from cnoeabs.peaks (0.85, 2.22, 36.55 ppm; 4.74 A): 2 out of 12 assignments used, quality = 0.95: QD2 LEU 73 + HG2 GLU 77 OK 90 90 100 100 3.2-4.4 2.1/6104=71, ~5802=67...(13) QD1 LEU 76 + HG2 GLU 77 OK 45 71 75 85 4.5-5.7 4080/3275=44, ~5803=37...(7) QB ALA 75 - HG2 GLU 77 far 9 95 10 - 5.1-6.1 HD2 LYS 26 - HG2 GLU 25 far 9 59 15 - 3.5-7.7 QD2 LEU 85 - HG2 GLU 77 far 8 85 10 - 4.0-15.3 QD2 LEU 87 - HG2 GLU 77 far 5 96 5 - 5.2-18.8 QD2 LEU 87 - HG2 GLU 25 far 0 54 0 - 5.9-26.3 QD2 LEU 85 - HG2 GLU 25 far 0 45 0 - 6.0-24.9 QD1 LEU 76 - HG2 GLU 25 far 0 36 0 - 7.2-8.4 QD2 LEU 30 - HG2 GLU 25 far 0 53 0 - 8.1-8.6 QD2 LEU 30 - HG2 GLU 77 far 0 95 0 - 9.3-10.9 QB ALA 75 - HG2 GLU 25 far 0 53 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 5806 from cnoeabs.peaks (1.61, 2.22, 36.55 ppm; 4.66 A): 0 out of 15 assignments used, quality = 0.00: HG LEU 85 - HG2 GLU 77 far 5 97 5 - 4.4-18.2 HB3 LEU 85 - HG2 GLU 77 far 4 71 5 - 5.2-17.4 HG LEU 73 - HG2 GLU 77 far 0 100 0 - 5.3-6.3 HB2 LEU 87 - HG2 GLU 77 far 0 89 0 - 6.9-21.2 HG LEU 87 - HG2 GLU 77 far 0 99 0 - 6.9-20.8 HG LEU 23 - HG2 GLU 25 far 0 59 0 - 7.5-8.4 HB2 LEU 87 - HG2 GLU 25 far 0 48 0 - 7.7-30.0 HD3 LYS 91 - HG2 GLU 77 far 0 81 0 - 7.9-32.5 HG LEU 85 - HG2 GLU 25 far 0 55 0 - 8.0-28.6 HB3 LEU 85 - HG2 GLU 25 far 0 36 0 - 8.3-28.7 HD2 LYS 91 - HG2 GLU 77 far 0 78 0 - 8.8-31.0 HG LEU 87 - HG2 GLU 25 far 0 59 0 - 9.0-29.8 HD3 LYS 91 - HG2 GLU 25 far 0 42 0 - 9.4-36.5 HG LEU 23 - HG2 GLU 77 far 0 100 0 - 9.5-10.3 HB2 LEU 12 - HG2 GLU 77 far 0 89 0 - 9.9-12.5 Violated in 19 structures by 0.65 A. Peak 5812 from cnoeabs.peaks (0.78, 4.26, 56.85 ppm; 6.18 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 79 + HA LYS 78 OK 98 98 100 100 4.0-4.2 6116/3.0=97, 896/3.6=97...(16) QD1 LEU 23 - HA LYS 78 far 0 96 0 - 7.7-8.0 QD1 LEU 73 - HA LYS 78 far 0 100 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 5813 from cnoeabs.peaks (1.57, 4.26, 56.85 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 85 - HA LYS 78 far 0 73 0 - 7.8-16.0 Violated in 20 structures by 7.46 A. Peak 5814 from cnoeabs.peaks (0.76, 1.70, 24.65 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 79 + HG2 LYS 78 OK 83 83 100 100 3.3-4.0 5815/1.8=62, 6116/2.8=57...(15) QD1 LEU 79 - HG2 LYS 78 far 0 63 0 - 5.7-6.3 QD1 LEU 73 - HG2 LYS 78 far 0 97 0 - 7.7-10.5 QD1 LEU 23 - HG2 LYS 78 far 0 76 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 5815 from cnoeabs.peaks (0.78, 1.46, 24.65 ppm; 4.00 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 79 + HG3 LYS 78 OK 100 100 100 100 3.7-3.9 5814/1.8=58, 6116/2.8=58...(15) QD1 LEU 73 - HG3 LYS 78 far 0 100 0 - 8.3-10.8 QD1 LEU 23 - HG3 LYS 78 far 0 99 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 5816 from cnoeabs.peaks (0.78, 1.78, 28.25 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 79 + HD3 LYS 78 OK 100 100 100 100 1.9-2.5 5817/1.8=72, 5815/2.9=71...(13) QD1 LEU 23 - HD3 LYS 78 far 0 99 0 - 7.6-8.5 QD1 LEU 73 - HD3 LYS 78 far 0 100 0 - 9.2-12.1 QD1 LEU 30 - HD3 LYS 78 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 5817 from cnoeabs.peaks (0.77, 1.92, 28.25 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 79 + HD2 LYS 78 OK 92 92 100 100 1.8-2.2 5816/1.8=71...(12) QD1 LEU 23 - HD2 LYS 78 far 0 87 0 - 7.0-8.0 QD1 LEU 73 - HD2 LYS 78 far 0 99 0 - 8.8-11.5 QD1 LEU 30 - HD2 LYS 78 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5818 from cnoeabs.peaks (2.20, 4.26, 56.85 ppm; 6.20 A increased from 5.19 A): 1 out of 1 assignment used, quality = 0.80: HG2 GLU 77 + HA LYS 78 OK 80 81 100 99 4.3-6.3 4085/2.9=77, ~365=72...(5) Violated in 5 structures by 0.01 A. Peak 5819 from cnoeabs.peaks (4.00, 1.87, 33.27 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 79 + HB3 LYS 78 OK 100 100 100 100 4.0-4.0 5840=100, 2.9/372=94...(15) Violated in 0 structures by 0.00 A. Peak 5821 from cnoeabs.peaks (3.99, 1.70, 24.65 ppm; 6.20 A increased from 5.51 A): 1 out of 3 assignments used, quality = 0.89: HA LEU 79 + HG2 LYS 78 OK 89 89 100 100 5.7-6.0 2.9/373=92, 4.0/5814=90...(16) HA ALA 71 - HG2 LYS 78 far 0 76 0 - 9.6-10.1 HA ALA 72 - HG2 LYS 78 far 0 63 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 5822 from cnoeabs.peaks (4.00, 1.46, 24.65 ppm; 5.42 A increased from 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 79 + HG3 LYS 78 OK 100 100 100 100 4.9-5.4 3383/5815=93...(17) Violated in 3 structures by 0.00 A. Peak 5824 from cnoeabs.peaks (6.93, 1.99, 33.27 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 57 + HB2 LYS 78 OK 100 100 100 100 3.9-4.2 4675/1.8=91, 5826/2.8=73...(21) HZ PHE 80 - HB2 LYS 78 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 5825 from cnoeabs.peaks (6.93, 1.87, 33.27 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 57 + HB3 LYS 78 OK 100 100 100 100 2.8-3.3 4675=100, 2.2/4660=86...(23) HZ PHE 80 - HB3 LYS 78 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 5826 from cnoeabs.peaks (6.93, 1.70, 24.65 ppm; 4.09 A increased from 3.85 A): 1 out of 1 assignment used, quality = 1.00: HZ PHE 57 + HG2 LYS 78 OK 100 100 100 100 3.3-3.9 2.2/3317=83, 4675/2.8=67...(24) Violated in 0 structures by 0.00 A. Peak 5827 from cnoeabs.peaks (6.91, 1.46, 24.65 ppm; 5.10 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.85: HZ PHE 57 + HG3 LYS 78 OK 85 85 100 100 4.8-5.0 ~3317=79, ~4662=78...(23) HD22 ASN 90 - HG3 LYS 78 far 0 73 0 - 8.3-32.7 Violated in 0 structures by 0.00 A. Peak 5828 from cnoeabs.peaks (6.93, 1.92, 28.25 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HZ PHE 57 + HD2 LYS 78 OK 100 100 100 100 2.1-4.5 5829/1.8=86...(23) HZ PHE 80 - HD2 LYS 78 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 5829 from cnoeabs.peaks (6.92, 1.78, 28.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: HZ PHE 57 + HD3 LYS 78 OK 99 99 100 100 2.6-4.0 2.2/3347=70, 5828/1.8=67...(20) HZ PHE 80 - HD3 LYS 78 far 0 100 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 5831 from cnoeabs.peaks (6.93, 3.09, 42.21 ppm; 5.47 A increased from 5.15 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 57 + HE2 LYS 78 OK 100 100 100 100 2.9-5.9 5829/2.9=88, 5828/2.9=83...(16) HZ PHE 57 + HE3 LYS 78 OK 100 100 100 100 2.5-5.8 5829/2.9=88, 5828/2.9=83...(16) Violated in 0 structures by 0.00 A. Peak 5832 from cnoeabs.peaks (6.80, 3.09, 42.21 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.71: HE21 GLN 55 + HE3 LYS 78 OK 58 100 65 90 4.7-6.5 5210=65, 5203/5849=33...(5) HE21 GLN 55 + HE2 LYS 78 OK 31 100 35 88 4.5-6.5 5210/1.8=54, 5210=34...(5) Violated in 0 structures by 0.00 A. Peak 5833 from cnoeabs.peaks (0.77, 3.09, 42.21 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 79 + HE2 LYS 78 OK 92 92 100 100 3.4-4.2 5817/2.9=61, 5814/3.5=58...(14) QD2 LEU 79 + HE3 LYS 78 OK 92 92 100 100 3.1-4.3 5817/2.9=61, 5814/3.5=58...(14) QD1 LEU 23 - HE3 LYS 78 far 0 87 0 - 8.4-10.0 QD1 LEU 23 - HE2 LYS 78 far 0 87 0 - 8.4-9.8 QD1 LEU 73 - HE3 LYS 78 far 0 99 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 5838 from cnoeabs.peaks (1.99, 1.25, 42.76 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.99: HB2 LYS 78 + HB2 LEU 79 OK 99 99 100 100 5.9-6.0 371/892=98, 882/5809=84...(15) HB3 PRO 81 - HB2 LEU 79 far 0 90 0 - 7.4-8.6 HB2 GLU 77 - HB2 LEU 79 far 0 65 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 5839 from cnoeabs.peaks (0.92, 1.25, 42.76 ppm; 5.19 A): 2 out of 7 assignments used, quality = 0.89: QG2 VAL 52 + HB2 LEU 79 OK 72 76 95 100 5.3-5.8 ~5132=72, ~5117=64...(10) QG1 VAL 52 + HB2 LEU 79 OK 63 63 100 100 3.7-4.2 4725/4724=76...(12) QD1 LEU 85 - HB2 LEU 79 far 0 68 0 - 5.9-14.2 QD2 LEU 23 - HB2 LEU 79 far 0 100 0 - 6.3-6.9 QD1 LEU 87 - HB2 LEU 79 far 0 76 0 - 8.7-16.0 HD3 LYS 26 - HB2 LEU 79 far 0 87 0 - 9.3-9.9 HB3 LEU 30 - HB2 LEU 79 far 0 87 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 5840 from cnoeabs.peaks (1.87, 4.01, 55.46 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HB3 LYS 78 + HA LEU 79 OK 100 100 100 100 4.0-4.0 372/2.9=91, 5819=88...(15) HG2 PRO 81 - HA LEU 79 far 0 99 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 5841 from cnoeabs.peaks (3.17, 4.01, 55.46 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 81 + HA LEU 79 OK 97 97 100 100 4.3-4.4 5916=84, 5906/3.6=62...(7) HB2 PHE 80 - HA LEU 79 far 0 96 0 - 6.0-6.1 HD2 ARG 27 - HA LEU 79 far 0 87 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5842 from cnoeabs.peaks (0.93, 0.38, 42.76 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.87: QG1 VAL 52 + HB3 LEU 79 OK 87 87 100 100 4.1-4.7 5132/3.1=87...(13) QG2 VAL 52 - HB3 LEU 79 far 5 95 5 - 6.0-6.6 QD2 LEU 23 - HB3 LEU 79 far 0 95 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 5843 from cnoeabs.peaks (4.24, 0.78, 21.77 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.92: HA LYS 78 + QD2 LEU 79 OK 92 92 100 100 4.0-4.2 3.6/896=77, 3.0/6116=70...(16) HA ASP 53 - QD2 LEU 79 far 0 100 0 - 6.5-7.0 HA LEU 85 - QD2 LEU 79 far 0 87 0 - 8.4-14.1 HA LEU 87 - QD2 LEU 79 far 0 100 0 - 8.5-18.9 HA LEU 30 - QD2 LEU 79 far 0 90 0 - 9.0-9.4 HA ALA 89 - QD2 LEU 79 far 0 97 0 - 9.0-22.4 Violated in 0 structures by 0.00 A. Peak 5844 from cnoeabs.peaks (4.26, 0.74, 26.10 ppm; 5.14 A): 2 out of 7 assignments used, quality = 1.00: HA VAL 52 + QD1 LEU 79 OK 99 99 100 100 4.2-4.7 3.2/5132=98, 3.0/5117=93...(12) HA ASP 53 + QD1 LEU 79 OK 63 63 100 100 4.7-5.1 3.0/5846=87, 3.0/5845=79...(8) HA LYS 78 - QD1 LEU 79 far 0 98 0 - 6.4-6.5 HA ALA 86 - QD1 LEU 79 far 0 68 0 - 7.1-19.0 HA LEU 87 - QD1 LEU 79 far 0 78 0 - 7.3-19.5 HA LEU 85 - QD1 LEU 79 far 0 99 0 - 7.5-15.6 HA ALA 89 - QD1 LEU 79 far 0 95 0 - 8.6-22.5 Violated in 0 structures by 0.00 A. Peak 5845 from cnoeabs.peaks (2.90, 0.74, 26.10 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 53 + QD1 LEU 79 OK 100 100 100 100 2.6-3.5 1.8/5846=89, 5140=62...(9) HB3 PHE 80 - QD1 LEU 79 far 0 95 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 5846 from cnoeabs.peaks (2.77, 0.74, 26.10 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.97: HB3 ASP 53 + QD1 LEU 79 OK 97 97 100 100 2.4-3.3 5142=91, 1.8/5845=61...(9) Violated in 0 structures by 0.00 A. Peak 5847 from cnoeabs.peaks (2.16, 0.74, 26.10 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 52 + QD1 LEU 79 OK 100 100 100 100 2.0-3.0 5117=99, 2.1/5132=85...(15) HG2 GLN 55 - QD1 LEU 79 far 0 100 0 - 4.3-5.1 Violated in 0 structures by 0.00 A. Peak 5848 from cnoeabs.peaks (2.04, 0.74, 26.10 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 55 + QD1 LEU 79 OK 97 100 100 97 2.9-3.6 5186/4666=50, 5170=43...(10) HA ALA 75 + QD1 LEU 79 OK 86 89 100 97 3.9-4.2 5764=66, 5766/2.1=57...(8) HG3 GLN 55 - QD1 LEU 79 far 5 100 5 - 4.1-5.1 HB2 LEU 23 - QD1 LEU 79 far 0 85 0 - 7.6-8.0 HG2 GLU 49 - QD1 LEU 79 far 0 85 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 5849 from cnoeabs.peaks (3.08, 0.78, 21.77 ppm; 4.60 A): 2 out of 2 assignments used, quality = 1.00: HE3 LYS 78 + QD2 LEU 79 OK 100 100 100 100 3.1-4.3 2.9/5816=68, 3.5/5815=67...(14) HE2 LYS 78 + QD2 LEU 79 OK 100 100 100 100 3.4-4.2 2.9/5816=68, 3.5/5815=67...(14) Violated in 0 structures by 0.00 A. Peak 5850 from cnoeabs.peaks (2.90, 0.78, 21.77 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 53 + QD2 LEU 79 OK 100 100 100 100 4.4-5.2 5845/2.1=88, 1.8/5851=86...(9) HB3 PHE 80 - QD2 LEU 79 far 0 95 0 - 7.0-7.1 Violated in 3 structures by 0.01 A. Peak 5851 from cnoeabs.peaks (2.78, 0.78, 21.77 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HB3 ASP 53 + QD2 LEU 79 OK 100 100 100 100 4.3-4.7 5142/2.1=91, 1.8/5850=74...(10) HB3 PHE 57 - QD2 LEU 79 far 0 83 0 - 6.5-7.0 HE3 LYS 56 - QD2 LEU 79 far 0 63 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 5852 from cnoeabs.peaks (2.15, 0.78, 21.77 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 52 + QD2 LEU 79 OK 99 99 100 100 4.0-4.6 5117/2.1=99, ~5132=91...(14) HG2 GLN 55 + QD2 LEU 79 OK 96 96 100 100 3.9-4.3 3.5/5203=91, 3.5/5204=85...(8) Violated in 0 structures by 0.00 A. Peak 5856 from cnoeabs.peaks (7.19, 1.25, 42.76 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 80 + HB2 LEU 79 OK 99 99 100 100 3.4-3.5 4706=99, 2.2/4724=75...(14) H LYS 78 - HB2 LEU 79 far 0 100 0 - 5.1-5.3 QE PHE 57 - HB2 LEU 79 far 0 90 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 5857 from cnoeabs.peaks (7.03, 1.25, 42.76 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 80 + HB2 LEU 79 OK 100 100 100 100 3.5-3.7 4724=97, 4728/1.8=91...(19) Violated in 0 structures by 0.00 A. Peak 5858 from cnoeabs.peaks (6.92, 1.25, 42.76 ppm; 6.17 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 80 + HB2 LEU 79 OK 100 100 100 100 4.0-4.2 4731=100, 2.2/5857=99...(12) HZ PHE 57 + HB2 LEU 79 OK 99 99 100 100 5.3-6.0 5872/3.1=100...(14) Violated in 0 structures by 0.00 A. Peak 5859 from cnoeabs.peaks (7.20, 4.01, 55.46 ppm; 4.87 A increased from 4.33 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 80 + HA LEU 79 OK 100 100 100 100 4.5-4.7 4706/2.9=84, 5861/2.9=77...(16) H LYS 78 + HA LEU 79 OK 100 100 100 100 5.3-5.4 369/2.9=96, 883/5840=66...(11) QE PHE 57 - HA LEU 79 far 0 97 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 5861 from cnoeabs.peaks (7.19, 0.38, 42.76 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 80 + HB3 LEU 79 OK 99 99 100 100 3.8-4.0 4706/1.8=86, 2.2/4728=76...(13) QE PHE 57 - HB3 LEU 79 far 0 90 0 - 5.7-6.2 H LYS 78 - HB3 LEU 79 far 0 100 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 5862 from cnoeabs.peaks (7.03, 0.38, 42.76 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 80 + HB3 LEU 79 OK 100 100 100 100 3.5-3.7 4728=100, 4724/1.8=95...(17) Violated in 0 structures by 0.00 A. Peak 5863 from cnoeabs.peaks (6.93, 0.38, 42.76 ppm; 5.57 A): 2 out of 2 assignments used, quality = 1.00: HZ PHE 80 + HB3 LEU 79 OK 100 100 100 100 4.5-4.7 2.2/4728=98, 4731/1.8=97...(11) HZ PHE 57 + HB3 LEU 79 OK 100 100 100 100 5.4-6.1 5872/3.1=96, 4680/3.0=96...(12) Violated in 0 structures by 0.00 A. Peak 5864 from cnoeabs.peaks (7.19, 1.48, 26.77 ppm; 4.84 A): 3 out of 4 assignments used, quality = 1.00: H LYS 78 + HG LEU 79 OK 98 98 100 100 4.4-4.6 369/894=92, 5811/2.1=75...(12) QD PHE 80 + HG LEU 79 OK 95 95 100 100 5.1-5.3 4706/3.0=79, 5861/3.0=74...(14) QE PHE 57 + HG LEU 79 OK 78 78 100 100 3.5-3.7 5870/2.1=96, 2.2/4680=95...(19) HD2 HIS 15 - HG LEU 12 far 0 44 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 5865 from cnoeabs.peaks (6.92, 1.48, 26.77 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.93: HZ PHE 57 + HG LEU 79 OK 93 93 100 100 3.1-3.7 4732=97, 5872/2.1=87...(17) HD22 ASN 90 - HG LEU 79 far 0 60 0 - 4.8-29.5 HZ PHE 80 - HG LEU 79 far 0 97 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 5866 from cnoeabs.peaks (7.20, 0.74, 26.10 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 57 + QD1 LEU 79 OK 97 97 100 100 2.7-3.3 4666=88, 5870/2.1=58...(23) QD PHE 80 - QD1 LEU 79 far 0 100 0 - 4.6-4.7 H LYS 78 - QD1 LEU 79 far 0 100 0 - 5.7-5.9 Violated in 3 structures by 0.00 A. Peak 5867 from cnoeabs.peaks (6.91, 0.74, 26.10 ppm; 3.95 A): 2 out of 3 assignments used, quality = 0.99: HZ PHE 80 + QD1 LEU 79 OK 92 92 100 100 3.7-4.0 2.2/5868=70...(16) HZ PHE 57 + QD1 LEU 79 OK 85 85 100 100 3.3-3.7 2.2/5866=84, 5872/2.1=76...(18) HD22 ASN 90 - QD1 LEU 79 far 4 73 5 - 2.5-24.5 Violated in 0 structures by 0.00 A. Peak 5868 from cnoeabs.peaks (7.04, 0.74, 26.10 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.93: QE PHE 80 + QD1 LEU 79 OK 93 93 100 100 3.7-3.9 4724/3.1=54...(18) Violated in 1 structures by 0.00 A. Peak 5869 from cnoeabs.peaks (7.54, 0.78, 21.77 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 55 + QD2 LEU 79 OK 100 100 100 100 2.9-3.1 5204=98, 1.7/5203=92...(9) Violated in 0 structures by 0.00 A. Peak 5870 from cnoeabs.peaks (7.19, 0.78, 21.77 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.90: QE PHE 57 + QD2 LEU 79 OK 90 90 100 100 2.9-3.4 5866/2.1=73, 2.2/5872=68...(25) H LYS 78 - QD2 LEU 79 far 0 100 0 - 4.2-4.6 QD PHE 80 - QD2 LEU 79 far 0 99 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 5872 from cnoeabs.peaks (6.92, 0.78, 21.77 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: HZ PHE 57 + QD2 LEU 79 OK 98 99 100 100 1.9-2.6 2.2/5870=62, 4680/2.1=58...(21) HZ PHE 80 - QD2 LEU 79 far 0 100 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 5873 from cnoeabs.peaks (6.80, 0.78, 21.77 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 55 + QD2 LEU 79 OK 100 100 100 100 1.9-2.0 5203=100, 1.7/5204=75...(10) Violated in 0 structures by 0.00 A. Peak 5874 from cnoeabs.peaks (7.03, 0.79, 22.27 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.94: QE PHE 80 + QD1 LEU 23 OK 94 100 100 94 2.2-2.8 2.2/4483=63, 4726=56...(11) Violated in 0 structures by 0.00 A. Peak 5875 from cnoeabs.peaks (5.06, 4.01, 55.46 ppm; 5.57 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 80 + HA LEU 79 OK 99 99 100 100 4.5-4.6 3.8/5841=77, 5837/2.9=74...(10) Violated in 0 structures by 0.00 A. Peak 5876 from cnoeabs.peaks (5.06, 1.25, 42.76 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.96: HA PHE 80 + HB2 LEU 79 OK 96 96 100 100 4.3-4.4 3.0/381=100, 3.7/4706=94...(14) Violated in 0 structures by 0.00 A. Peak 5880 from cnoeabs.peaks (3.38, 5.05, 54.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 81 + HA PHE 80 OK 99 99 100 100 3.0-3.0 5909=94, 1.8/5908=60...(11) Violated in 0 structures by 0.00 A. Peak 5883 from cnoeabs.peaks (3.94, 3.18, 38.95 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 76 + HB2 PHE 80 OK 100 100 100 100 2.7-2.9 4240/2.5=89, 6112=86...(15) HA LEU 23 - HB2 PHE 80 far 0 97 0 - 6.3-6.7 HA ALA 72 - HB2 PHE 80 far 0 85 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 5884 from cnoeabs.peaks (2.52, 3.18, 38.95 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 26 + HB2 PHE 80 OK 99 100 100 100 3.7-4.6 5889/1.8=83, 4531=75...(11) HE3 LYS 26 + HB2 PHE 80 OK 24 100 25 98 5.0-6.1 ~5889=62, 1.8/4531=61...(9) Violated in 0 structures by 0.00 A. Peak 5885 from cnoeabs.peaks (0.86, 3.18, 38.95 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.85: QD1 LEU 76 + HB2 PHE 80 OK 85 85 100 100 4.9-5.1 2.1/5769=96, ~5887=74...(15) QD1 LEU 85 - HB2 PHE 80 poor 13 63 20 - 4.0-13.0 QD2 LEU 85 - HB2 PHE 80 far 4 71 5 - 3.8-14.7 HD2 LYS 26 - HB2 PHE 80 far 0 96 0 - 5.8-7.0 QB ALA 75 - HB2 PHE 80 far 0 99 0 - 6.1-6.3 QD2 LEU 73 - HB2 PHE 80 far 0 78 0 - 6.8-7.1 QD2 LEU 30 - HB2 PHE 80 far 0 99 0 - 8.0-8.9 QD2 LEU 87 - HB2 PHE 80 far 0 87 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 5886 from cnoeabs.peaks (0.71, 3.18, 38.95 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 76 + HB2 PHE 80 OK 100 100 100 100 2.6-3.1 5769=100, 4709/2.5=81...(19) QD1 LEU 79 - HB2 PHE 80 far 0 81 0 - 6.0-6.2 QG1 VAL 50 - HB2 PHE 80 far 0 85 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 5887 from cnoeabs.peaks (0.72, 2.91, 38.95 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 76 + HB3 PHE 80 OK 99 99 100 100 3.6-4.0 5770=98, 4709/2.5=80...(18) HG2 LYS 26 - HB3 PHE 80 far 0 68 0 - 4.9-7.1 QD1 LEU 79 - HB3 PHE 80 far 0 92 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 5888 from cnoeabs.peaks (0.87, 2.91, 38.95 ppm; 6.20 A increased from 5.63 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 76 + HB3 PHE 80 OK 93 93 100 100 6.0-6.2 2.1/5887=100...(15) HD2 LYS 26 + HB3 PHE 80 OK 89 89 100 100 5.3-6.7 3.0/5889=96, ~5884=61...(7) QD1 LEU 85 - HB3 PHE 80 lone 1 76 50 3 2.9-13.1 QD2 LEU 87 - HB3 PHE 80 far 0 76 0 - 7.2-17.3 QB ALA 75 - HB3 PHE 80 far 0 100 0 - 7.4-7.5 QD1 LEU 87 - HB3 PHE 80 far 0 68 0 - 7.4-14.8 QD2 LEU 73 - HB3 PHE 80 far 0 65 0 - 8.0-8.5 QD2 LEU 30 - HB3 PHE 80 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 5889 from cnoeabs.peaks (2.52, 2.91, 38.95 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.94: HE2 LYS 26 + HB3 PHE 80 OK 94 97 100 96 3.7-4.3 5884/1.8=58, 4533/2.5=41...(11) HE3 LYS 26 - HB3 PHE 80 poor 20 99 20 - 4.3-6.0 Violated in 0 structures by 0.00 A. Peak 5890 from cnoeabs.peaks (3.35, 2.91, 38.95 ppm; 5.53 A): 1 out of 1 assignment used, quality = 0.63: HD2 PRO 81 + HB3 PHE 80 OK 63 63 100 100 5.1-5.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 5891 from cnoeabs.peaks (3.35, 3.18, 38.95 ppm; 5.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 5892 from cnoeabs.peaks (3.95, 2.91, 38.95 ppm; 4.68 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 76 + HB3 PHE 80 OK 96 96 100 100 4.4-4.5 6111=95, 4701/2.5=93...(14) HA LEU 23 - HB3 PHE 80 far 0 81 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 5893 from cnoeabs.peaks (3.94, 7.03, 130.60 ppm; 5.13 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 76 + QE PHE 80 OK 88 88 100 100 3.6-4.0 4240/2.2=100, 5774=99...(17) HA LEU 23 + QE PHE 80 OK 87 88 100 100 3.5-4.0 1584/5874=93...(10) HA ALA 72 - QE PHE 80 far 0 57 0 - 7.6-8.1 HA LEU 73 - QE PHE 80 far 0 59 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 5894 from cnoeabs.peaks (1.51, 7.03, 130.60 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.97: HB3 LYS 26 + QE PHE 80 OK 83 83 100 100 1.9-2.3 1.8/4723=87, 4516=74...(12) HG3 ARG 27 + QE PHE 80 OK 83 83 100 100 3.5-4.1 1.8/4722=84, ~4743=73...(13) HB2 LEU 85 - QE PHE 80 far 4 87 5 - 3.6-18.8 QB ALA 72 - QE PHE 80 far 0 79 0 - 6.5-7.0 HB3 LEU 87 - QE PHE 80 far 0 57 0 - 7.4-20.5 HD3 LYS 17 - QE PHE 80 far 0 89 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 5895 from cnoeabs.peaks (1.25, 7.03, 130.60 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.98: HB2 LEU 79 + QE PHE 80 OK 89 89 100 100 3.5-3.7 5857=100, 4706/2.2=91...(19) HB3 LEU 23 + QE PHE 80 OK 83 84 100 100 4.8-5.3 3.1/5874=87...(7) Violated in 0 structures by 0.00 A. Peak 5896 from cnoeabs.peaks (0.93, 7.03, 130.60 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.82: QG1 VAL 52 + QE PHE 80 OK 72 72 100 100 3.6-3.7 5105=87, 4730/2.2=79...(12) QG2 VAL 52 + QE PHE 80 OK 35 80 45 98 4.6-5.0 2.1/5105=81, ~4730=50...(10) QD2 LEU 23 - QE PHE 80 far 0 80 0 - 4.9-5.4 HD3 LYS 26 - QE PHE 80 far 0 50 0 - 5.4-5.8 HB3 LEU 30 - QE PHE 80 far 0 50 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 5897 from cnoeabs.peaks (0.78, 7.03, 130.60 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.90: QD1 LEU 23 + QE PHE 80 OK 81 81 100 100 2.2-2.8 5874=95, 4483/2.2=73...(11) HG2 LYS 26 + QE PHE 80 OK 46 50 100 92 3.2-4.4 2.9/4723=50, 2.9/4516=31...(9) QD1 LEU 30 - QE PHE 80 far 0 87 0 - 4.5-5.1 QD2 LEU 79 - QE PHE 80 far 0 85 0 - 5.2-5.4 QD1 LEU 73 - QE PHE 80 far 0 89 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5898 from cnoeabs.peaks (0.70, 7.03, 130.60 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.84: QD2 LEU 76 + QE PHE 80 OK 84 84 100 100 2.3-2.8 5787=97, 4709/2.2=96...(20) QG1 VAL 50 - QE PHE 80 far 0 85 0 - 7.1-7.4 QG2 VAL 20 - QE PHE 80 far 0 59 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 5899 from cnoeabs.peaks (0.38, 7.03, 130.60 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 79 + QE PHE 80 OK 87 87 100 100 3.5-3.7 5862=99, 5861/2.2=93...(17) Violated in 0 structures by 0.00 A. Peak 5901 from cnoeabs.peaks (1.78, 7.20, 132.93 ppm; 5.33 A increased from 5.02 A): 1 out of 5 assignments used, quality = 0.97: HB2 ARG 27 + QD PHE 80 OK 97 100 100 98 5.2-5.6 ~4722=59, ~4541=47...(8) HD3 LYS 78 - QD PHE 80 far 0 99 0 - 7.8-8.3 QB ALA 74 - QD PHE 80 far 0 100 0 - 8.0-8.3 HB2 LEU 73 - QD PHE 80 far 0 75 0 - 8.5-8.8 HB3 GLN 55 - QD PHE 80 far 0 65 0 - 9.7-10.4 Violated in 1 structures by 0.02 A. Peak 5902 from cnoeabs.peaks (0.88, 7.20, 132.93 ppm; 5.04 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 76 + QD PHE 80 OK 100 100 100 100 4.1-4.2 2.1/4709=100...(18) QB ALA 75 + QD PHE 80 OK 85 92 100 92 4.9-5.2 5.0/4240=66, 3.6/4714=46...(6) HD3 LYS 26 + QD PHE 80 OK 59 91 65 99 5.2-5.8 ~5889=47, 3.0/4533=47...(12) QD1 LEU 85 - QD PHE 80 far 15 99 15 - 2.9-12.7 QD2 LEU 30 - QD PHE 80 far 0 92 0 - 6.0-6.8 QD1 LEU 87 - QD PHE 80 far 0 97 0 - 6.1-14.0 HB3 LEU 30 - QD PHE 80 far 0 91 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 5903 from cnoeabs.peaks (0.73, 7.20, 132.93 ppm; 4.58 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 79 + QD PHE 80 OK 97 97 100 100 4.6-4.7 5868/2.2=84, 3.1/4706=74...(14) QD2 LEU 76 + QD PHE 80 OK 96 96 100 100 1.7-1.7 5786=89, 3221/4240=80...(17) HG2 LYS 26 + QD PHE 80 OK 77 80 100 96 2.8-4.9 ~4723=47, ~4514=38...(10) QG2 VAL 20 - QD PHE 80 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 5905 from cnoeabs.peaks (8.19, 3.16, 50.06 ppm; 5.55 A): 1 out of 2 assignments used, quality = 1.00: H LEU 79 + HD3 PRO 81 OK 100 100 100 100 5.5-5.6 379/5906=91, 2.9/5841=84...(8) H LEU 87 - HD3 PRO 81 far 0 100 0 - 8.5-15.9 Violated in 3 structures by 0.00 A. Peak 5906 from cnoeabs.peaks (7.86, 3.16, 50.06 ppm; 4.12 A increased from 3.88 A): 1 out of 1 assignment used, quality = 1.00: H PHE 80 + HD3 PRO 81 OK 100 100 100 100 3.9-4.0 5879/1.8=85, 3.0/5908=71...(14) Violated in 0 structures by 0.00 A. Peak 5907 from cnoeabs.peaks (7.19, 3.16, 50.06 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 80 + HD3 PRO 81 OK 98 99 100 99 3.8-4.1 4584/5908=82...(8) H LYS 78 - HD3 PRO 81 far 0 100 0 - 6.4-6.6 QE PHE 57 - HD3 PRO 81 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 5908 from cnoeabs.peaks (5.04, 3.16, 50.06 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 80 + HD3 PRO 81 OK 97 97 100 100 2.1-2.1 3.8=82, 5880/1.8=78...(13) Violated in 0 structures by 0.00 A. Peak 5909 from cnoeabs.peaks (5.04, 3.38, 50.06 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 80 + HD2 PRO 81 OK 100 100 100 100 3.0-3.0 5880=99, 5908/1.8=62...(11) Violated in 0 structures by 0.00 A. Peak 5910 from cnoeabs.peaks (7.19, 3.38, 50.06 ppm; 4.77 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 80 + HD2 PRO 81 OK 98 99 100 99 4.5-4.7 4584/5880=81...(7) H LYS 78 + HD2 PRO 81 OK 85 100 100 85 4.9-5.1 5823/5879=57...(4) QE PHE 57 - HD2 PRO 81 far 0 90 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 5911 from cnoeabs.peaks (7.86, 3.38, 50.06 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.99: H PHE 80 + HD2 PRO 81 OK 99 99 100 100 3.2-3.2 5879=98, 3.0/5880=72...(14) Violated in 0 structures by 0.00 A. Peak 5912 from cnoeabs.peaks (8.20, 3.38, 50.06 ppm; 6.07 A): 1 out of 2 assignments used, quality = 0.99: H LEU 79 + HD2 PRO 81 OK 99 99 100 100 4.1-4.2 379/5879=98, 5905/1.8=85...(9) H LEU 87 - HD2 PRO 81 far 0 98 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 5913 from cnoeabs.peaks (5.06, 1.92, 27.14 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 80 + HG3 PRO 81 OK 99 99 100 100 4.7-4.7 5880/2.3=99, 5914/1.8=80...(8) HA PHE 80 - HG3 PRO 84 far 0 58 0 - 8.2-13.7 Violated in 0 structures by 0.00 A. Peak 5914 from cnoeabs.peaks (5.05, 1.86, 27.14 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 80 + HG2 PRO 81 OK 100 100 100 100 4.2-4.3 5880/2.3=100...(8) Violated in 0 structures by 0.00 A. Peak 5915 from cnoeabs.peaks (8.11, 4.41, 63.40 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 5916 from cnoeabs.peaks (4.01, 3.16, 50.06 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 79 + HD3 PRO 81 OK 100 100 100 100 4.3-4.4 5841=97, 3.6/5906=69...(7) Violated in 0 structures by 0.00 A. Peak 5917 from cnoeabs.peaks (4.00, 3.38, 50.06 ppm; 5.51 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 79 + HD2 PRO 81 OK 97 97 100 100 3.3-3.4 5841/1.8=94, 3.6/5879=88...(8) Violated in 0 structures by 0.00 A. Peak 5918 from cnoeabs.peaks (3.86, 4.41, 63.40 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 77 + HA PRO 81 OK 96 98 100 98 2.4-2.6 6049=98 Violated in 0 structures by 0.00 A. Peak 5919 from cnoeabs.peaks (3.84, 2.29, 31.47 ppm; 5.11 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 69 - HG2 MET 11 far 0 36 0 - 5.8-10.6 HD2 PRO 84 - HB2 PRO 81 far 0 73 0 - 7.3-10.1 Violated in 20 structures by 2.46 A. Peak 5920 from cnoeabs.peaks (4.39, 2.58, 40.95 ppm; 5.75 A increased from 5.11 A): 1 out of 3 assignments used, quality = 0.70: HA PRO 81 + HB3 ASP 82 OK 70 72 100 98 4.6-5.5 3.6/906=96, 5930/396=62 HA PRO 84 - HB3 ASP 82 far 0 60 0 - 7.8-8.9 HA PRO 84 - HB3 ASP 88 far 0 68 0 - 8.1-14.2 Violated in 0 structures by 0.00 A. Peak 5931 from cnoeabs.peaks (3.81, 4.57, 59.45 ppm; 2.88 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 84 + HA THR 83 OK 100 100 100 100 2.3-2.3 5946=93, 1.8/5932=65...(11) Violated in 0 structures by 0.00 A. Peak 5932 from cnoeabs.peaks (3.68, 4.57, 59.45 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 84 + HA THR 83 OK 99 100 100 99 2.1-2.4 5947=87, 1.8/5931=67...(11) Violated in 0 structures by 0.00 A. Peak 5933 from cnoeabs.peaks (3.80, 4.12, 69.71 ppm; 4.17 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.95: HD2 PRO 84 + HB THR 83 OK 95 95 100 100 3.9-4.1 5953=94, 1.8/5934=90...(13) HD3 PRO 19 - HB THR 83 far 0 97 0 - 9.2-18.6 Violated in 0 structures by 0.00 A. Peak 5934 from cnoeabs.peaks (3.66, 4.12, 69.71 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 84 + HB THR 83 OK 97 97 100 100 2.5-2.8 5952=81, 5939/2.1=66...(14) Violated in 0 structures by 0.00 A. Peak 5935 from cnoeabs.peaks (1.95, 4.12, 69.71 ppm; 6.13 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 84 + HB THR 83 OK 100 100 100 100 4.2-5.2 2.3/5934=100...(13) HG3 PRO 81 - HB THR 83 poor 18 60 30 - 5.9-9.4 HB3 PRO 81 - HB THR 83 poor 16 81 20 - 4.0-7.9 HB2 GLU 77 - HB THR 83 far 5 97 5 - 6.2-12.2 HB2 LEU 76 - HB THR 83 lone 1 100 25 5 5.8-12.8 3.1/5936=2 HB3 GLU 22 - HB THR 83 far 0 99 0 - 7.9-17.9 Violated in 0 structures by 0.00 A. Peak 5936 from cnoeabs.peaks (0.87, 4.12, 69.71 ppm; 6.20 A): 1 out of 7 assignments used, quality = 0.50: QD1 LEU 85 + HB THR 83 OK 50 76 100 65 2.0-6.3 4.7/5942=61, 4360/5933=9 QD1 LEU 87 - HB THR 83 poor 17 68 25 - 5.0-12.0 QD2 LEU 73 - HB THR 83 poor 16 65 25 - 5.5-13.2 QD2 LEU 87 - HB THR 83 far 11 76 15 - 4.3-12.0 QD1 LEU 76 - HB THR 83 lone 1 93 25 5 5.1-12.5 HD2 LYS 26 - HB THR 83 far 0 89 0 - 7.3-16.8 QB ALA 75 - HB THR 83 far 0 100 0 - 9.2-13.1 Violated in 3 structures by 0.01 A. Peak 5937 from cnoeabs.peaks (1.96, 4.57, 59.45 ppm; 4.60 A increased from 4.09 A): 1 out of 6 assignments used, quality = 0.97: HG3 PRO 84 + HA THR 83 OK 97 97 100 100 4.3-4.5 2.3/5931=99, 2.3/5932=98...(13) HB3 PRO 81 - HA THR 83 far 5 97 5 - 4.7-7.4 HB2 LEU 76 - HA THR 83 far 0 93 0 - 7.6-13.1 HB2 GLU 77 - HA THR 83 far 0 100 0 - 8.2-12.3 HB3 GLU 22 - HA THR 83 far 0 89 0 - 9.1-16.6 HB3 PRO 19 - HA THR 83 far 0 73 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 5938 from cnoeabs.peaks (3.81, 1.21, 21.06 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 84 + QG2 THR 83 OK 100 100 100 100 2.9-4.1 5950=91, 1.8/5939=86...(13) HD3 PRO 19 - QG2 THR 83 far 0 81 0 - 7.8-16.7 Violated in 1 structures by 0.00 A. Peak 5939 from cnoeabs.peaks (3.66, 1.21, 21.06 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 84 + QG2 THR 83 OK 97 97 100 100 1.9-3.4 5951=88, 5934/2.1=69...(13) HA2 GLY 16 - QG2 THR 83 far 0 99 0 - 9.2-18.6 Violated in 0 structures by 0.00 A. Peak 5941 from cnoeabs.peaks (8.24, 1.21, 21.06 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: H GLU 77 - QG2 THR 83 far 8 81 10 - 4.7-11.0 H ALA 86 - QG2 THR 83 far 0 99 0 - 5.7-8.5 H ASP 88 - QG2 THR 83 far 0 99 0 - 7.5-12.8 H GLU 22 - QG2 THR 83 far 0 98 0 - 7.9-16.4 Violated in 20 structures by 1.82 A. Peak 5942 from cnoeabs.peaks (8.29, 4.12, 69.71 ppm; 6.02 A increased from 5.67 A): 1 out of 2 assignments used, quality = 0.86: H LEU 85 + HB THR 83 OK 86 93 100 92 2.1-5.9 403/5952=68, 4.7/5936=55 H GLY 16 - HB THR 83 far 0 100 0 - 8.6-18.4 Violated in 0 structures by 0.00 A. Peak 5943 from cnoeabs.peaks (8.08, 3.81, 50.77 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: H THR 83 + HD2 PRO 84 OK 100 100 100 100 4.8-5.0 4.8=100 H MET 11 - HD3 PRO 19 far 7 44 15 - 4.9-8.5 Violated in 0 structures by 0.00 A. Peak 5944 from cnoeabs.peaks (8.10, 3.67, 50.77 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.71: H THR 83 + HD3 PRO 84 OK 71 71 100 100 4.7-4.8 4.8=100 H ALA 89 - HD3 PRO 84 far 0 98 0 - 8.9-17.2 Violated in 0 structures by 0.00 A. Peak 5946 from cnoeabs.peaks (4.56, 3.81, 50.77 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.99: HA THR 83 + HD2 PRO 84 OK 99 99 100 100 2.3-2.3 5931=99, 5932/1.8=67...(11) HA HIS 10 - HD3 PRO 19 far 0 46 0 - 7.0-10.4 HA ASP 88 - HD2 PRO 84 far 0 60 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 5947 from cnoeabs.peaks (4.56, 3.67, 50.77 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.99: HA THR 83 + HD3 PRO 84 OK 99 99 100 100 2.1-2.4 5932=99, 5931/1.8=71...(11) HA ASP 88 - HD3 PRO 84 far 0 60 0 - 7.5-16.1 Violated in 0 structures by 0.00 A. Peak 5948 from cnoeabs.peaks (4.57, 2.00, 27.14 ppm; 5.06 A): 1 out of 1 assignment used, quality = 1.00: HA THR 83 + HG2 PRO 84 OK 100 100 100 100 4.3-4.5 5931/2.3=100...(12) Violated in 0 structures by 0.00 A. Peak 5949 from cnoeabs.peaks (4.57, 1.95, 27.14 ppm; 5.64 A): 1 out of 2 assignments used, quality = 1.00: HA THR 83 + HG3 PRO 84 OK 100 100 100 100 4.3-4.5 5931/2.3=100...(13) HA THR 83 - HG3 PRO 81 far 9 59 15 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 5950 from cnoeabs.peaks (1.22, 3.81, 50.77 ppm; 4.19 A): 1 out of 8 assignments used, quality = 1.00: QG2 THR 83 + HD2 PRO 84 OK 100 100 100 100 2.9-4.1 5938=100, 5939/1.8=89...(13) HG2 LYS 14 - HD2 PRO 84 far 9 92 10 - 4.5-16.7 HG2 LYS 17 - HD3 PRO 19 far 0 50 0 - 6.0-9.1 HG2 LYS 14 - HD3 PRO 19 far 0 62 0 - 6.9-12.3 QG2 THR 83 - HD3 PRO 19 far 0 72 0 - 7.8-16.7 HG3 LYS 26 - HD2 PRO 84 far 0 97 0 - 8.7-17.9 HG3 LYS 26 - HD3 PRO 19 far 0 67 0 - 9.4-10.4 HD3 LYS 68 - HD3 PRO 19 far 0 68 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 5951 from cnoeabs.peaks (1.21, 3.67, 50.77 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 83 + HD3 PRO 84 OK 99 99 100 100 1.9-3.4 5939=96, 2.1/5934=69...(13) HG2 LYS 14 - HD3 PRO 84 far 5 100 5 - 4.1-16.8 HG3 LYS 26 - HD3 PRO 84 far 0 100 0 - 7.7-18.2 Violated in 0 structures by 0.00 A. Peak 5952 from cnoeabs.peaks (4.13, 3.67, 50.77 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HB THR 83 + HD3 PRO 84 OK 100 100 100 100 2.5-2.8 5934=97, 3.0/5932=72...(14) HA LYS 14 - HD3 PRO 84 far 4 71 5 - 4.3-18.6 Violated in 0 structures by 0.00 A. Peak 5953 from cnoeabs.peaks (4.12, 3.81, 50.77 ppm; 4.16 A increased from 3.91 A): 1 out of 5 assignments used, quality = 1.00: HB THR 83 + HD2 PRO 84 OK 100 100 100 100 3.9-4.1 5933=93, 5934/1.8=89...(13) HA LYS 14 - HD2 PRO 84 far 0 85 0 - 5.6-17.9 HA LYS 14 - HD3 PRO 19 far 0 55 0 - 7.2-9.7 HA MET 21 - HD3 PRO 19 far 0 44 0 - 7.5-8.7 HB THR 83 - HD3 PRO 19 far 0 72 0 - 9.2-18.6 Violated in 0 structures by 0.00 A. Peak 5954 from cnoeabs.peaks (1.59, 4.37, 62.94 ppm; 5.24 A increased from 4.65 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 85 + HA PRO 84 OK 99 100 100 99 4.1-5.5 3585/397=92, 3.1/5955=70 HG LEU 85 + HA PRO 84 OK 64 93 70 98 3.0-6.6 2.1/5955=80, 5.1/397=73 HD3 LYS 14 - HA PRO 84 far 15 99 15 - 4.8-14.4 HD2 LYS 14 - HA PRO 84 far 5 99 5 - 5.5-15.7 HB2 LEU 87 - HA PRO 84 far 5 99 5 - 5.4-12.2 HG LEU 87 - HA PRO 84 far 4 85 5 - 5.3-12.7 Violated in 0 structures by 0.00 A. Peak 5955 from cnoeabs.peaks (0.88, 4.37, 62.94 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.94: QD1 LEU 85 + HA PRO 84 OK 94 96 100 98 2.3-4.3 5958/2.3=81, 4.7/397=77...(5) QD1 LEU 87 - HA PRO 84 far 5 92 5 - 3.6-11.2 HD2 LYS 26 - HA PRO 84 far 0 63 0 - 6.9-18.8 HD3 LYS 26 - HA PRO 84 far 0 83 0 - 8.0-18.9 QD1 LEU 76 - HA PRO 84 far 0 100 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 5958 from cnoeabs.peaks (1.85, 0.89, 24.73 ppm; 4.54 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.83: HB3 PRO 84 + QD1 LEU 85 OK 83 99 100 84 3.5-4.4 2.3/5955=58, 4116/4.7=49...(4) HB3 PRO 84 - QD1 LEU 87 far 10 98 10 - 2.7-11.6 HG2 PRO 81 - QD1 LEU 85 far 0 93 0 - 5.5-9.6 HG3 PRO 19 - QD1 LEU 87 far 0 80 0 - 6.1-21.7 HG3 PRO 19 - QD1 LEU 85 far 0 81 0 - 6.9-18.8 HB2 GLU 22 - QD1 LEU 85 far 0 100 0 - 7.0-18.9 HB2 GLU 22 - QD1 LEU 87 far 0 100 0 - 7.4-19.8 HB3 LYS 78 - QD1 LEU 85 far 0 73 0 - 8.9-14.4 HG2 PRO 81 - QD1 LEU 87 far 0 93 0 - 8.9-16.6 HB3 LYS 78 - QD1 LEU 87 far 0 73 0 - 10.0-18.6 Violated in 0 structures by 0.00 A. Peak 5959 from cnoeabs.peaks (7.98, 0.84, 23.25 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 5960 from cnoeabs.peaks (7.90, 0.84, 23.25 ppm; 4.09 A): 0 out of 1 assignment used, quality = 0.00: HD21 ASN 18 - QD2 LEU 85 far 0 78 0 - 9.4-26.4 Violated in 20 structures by 12.75 A. Peak 5962 from cnoeabs.peaks (1.58, 4.29, 51.91 ppm; 5.71 A increased from 4.81 A): 3 out of 5 assignments used, quality = 0.99: HB3 LEU 85 + HA ALA 86 OK 94 95 100 100 4.4-6.0 ~406=74, ~405=70...(16) HB2 LEU 87 + HA ALA 86 OK 80 81 100 100 4.3-5.8 3.9/412=96, ~5963=40...(14) HG LEU 85 + HA ALA 86 OK 45 65 70 97 5.2-7.2 ~406=59, ~5963=39...(10) HD3 LYS 14 - HA ALA 86 far 10 100 10 - 6.0-18.2 HD2 LYS 14 - HA ALA 86 far 5 99 5 - 5.5-19.9 Violated in 0 structures by 0.00 A. Peak 5963 from cnoeabs.peaks (0.84, 1.34, 18.84 ppm; 3.53 A): 2 out of 14 assignments used, quality = 0.57: QD2 LEU 87 + QB ALA 86 OK 38 100 65 59 2.5-5.2 410/2.9=18, ~409=10...(12) QD2 LEU 85 + QB ALA 86 OK 31 98 45 70 2.0-6.2 ~406=19, 410/2.9=18...(11) QD2 LEU 85 - QB ALA 89 far 8 79 10 - 2.9-10.7 QD2 LEU 73 - QB ALA 86 far 5 99 5 - 4.1-14.1 HD2 LYS 26 - QB ALA 86 far 0 100 0 - 4.3-20.5 QD2 LEU 87 - QB ALA 89 far 0 83 0 - 4.8-8.3 QD2 LEU 73 - QB ALA 89 far 0 82 0 - 5.0-18.2 QB ALA 75 - QB ALA 89 far 0 57 0 - 7.0-19.6 QB ALA 75 - QB ALA 86 far 0 76 0 - 7.4-16.1 QG1 VAL 47 - QB ALA 89 far 0 55 0 - 7.5-27.2 HD2 LYS 26 - QB ALA 89 far 0 83 0 - 7.7-25.3 QD2 LEU 30 - QB ALA 86 far 0 76 0 - 7.8-18.9 QD2 LEU 30 - QB ALA 89 far 0 57 0 - 8.3-21.0 QG2 VAL 47 - QB ALA 89 far 0 82 0 - 8.4-28.4 Violated in 2 structures by 0.00 A. Peak 5966 from cnoeabs.peaks (0.71, 6.82, 132.83 ppm; 6.02 A): 2 out of 5 assignments used, quality = 0.98: QG1 VAL 50 + QD TYR 32 OK 88 88 100 100 4.2-4.4 2.1/5030=100...(19) QG2 VAL 20 + QD TYR 32 OK 82 82 100 100 3.1-3.4 2.1/4407=93, ~4408=87...(20) HG3 LYS 64 - QD TYR 32 far 0 97 0 - 8.2-9.0 QD2 LEU 76 - QD TYR 32 far 0 97 0 - 8.4-9.1 QD1 LEU 79 - QD TYR 32 far 0 67 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 5967 from cnoeabs.peaks (2.43, 7.09, 119.57 ppm; 6.04 A): 1 out of 1 assignment used, quality = 1.00: HB3 ASP 43 + HD2 HIS 42 OK 100 100 100 100 2.6-4.7 4792=100, 1.8/4629=88 Violated in 0 structures by 0.00 A. Peak 5968 from cnoeabs.peaks (1.06, 7.02, 131.23 ppm; 5.88 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + QD PHE 46 OK 99 99 100 100 3.7-4.1 2.1/4811=100...(16) QG2 VAL 66 + QD PHE 46 OK 83 91 95 96 5.6-6.5 5395/5403=82...(4) QG2 THR 38 - QD PHE 46 poor 18 75 100 25 3.7-6.1 4776/4742=20, 3.2/4805=2 Violated in 0 structures by 0.00 A. Peak 5970 from cnoeabs.peaks (7.56, 1.93, 33.48 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H SER 36 + HB VAL 47 OK 100 100 100 100 2.3-2.6 4754=83, 4769/711=62...(11) Violated in 0 structures by 0.00 A. Peak 5971 from cnoeabs.peaks (7.56, 0.84, 20.61 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: H SER 36 + QG2 VAL 47 OK 99 100 100 100 3.6-3.9 4754/2.1=93, 4769/712=70...(11) H SER 36 + QG1 VAL 47 OK 55 55 100 100 3.6-3.8 4754/2.1=93, 4769/3.9=59...(14) H LYS 44 - QG2 VAL 47 far 0 92 0 - 8.6-9.6 HD21 ASN 63 - QG2 VAL 47 far 0 65 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 5972 from cnoeabs.peaks (6.06, 0.84, 20.61 ppm; 3.88 A): 2 out of 2 assignments used, quality = 0.86: HA ALA 60 + QG2 VAL 47 OK 78 78 100 100 2.7-3.5 2.1/4835=52, 5351/3.2=50...(17) HA ALA 60 + QG1 VAL 47 OK 37 37 100 100 3.1-3.9 5351/3.2=50, 2.1/5369=45...(16) Violated in 0 structures by 0.00 A. Peak 5973 from cnoeabs.peaks (7.55, 0.82, 20.93 ppm; 4.53 A): 2 out of 7 assignments used, quality = 0.96: H SER 36 + QG1 VAL 47 OK 92 92 100 100 3.6-3.8 4754/2.1=90, 4769/3.9=62...(14) H SER 36 + QG2 VAL 47 OK 46 46 100 100 3.6-3.9 4754/2.1=90, 4769/713=71...(11) H ASN 63 - QG2 VAL 47 far 0 33 0 - 6.4-7.5 H ASN 63 - QG1 VAL 47 far 0 71 0 - 7.7-8.6 H ALA 69 - QG1 VAL 47 far 0 68 0 - 7.9-8.6 H LYS 44 - QG2 VAL 47 far 0 33 0 - 8.6-9.6 H ALA 69 - QG2 VAL 47 far 0 31 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 5974 from cnoeabs.peaks (6.07, 0.82, 20.93 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.98: HA ALA 60 + QG1 VAL 47 OK 96 96 100 100 3.1-3.9 5351/3.2=78, 5342/202=70...(16) HA ALA 60 + QG2 VAL 47 OK 50 50 100 100 2.7-3.5 5351/3.2=78, 275/5373=54...(17) Violated in 0 structures by 0.00 A. Peak 5975 from cnoeabs.peaks (5.80, 0.82, 20.93 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 58 + QG1 VAL 47 OK 99 99 100 100 4.0-4.3 5270=97, 264/5317=84...(14) HA GLN 58 - QG2 VAL 47 far 0 53 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 5977 from cnoeabs.peaks (8.98, 1.93, 33.48 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: H ILE 35 + HB VAL 47 OK 100 100 100 100 3.6-3.7 161/5970=89, 672/6036=79...(8) Violated in 0 structures by 0.00 A. Peak 5978 from cnoeabs.peaks (8.84, 0.82, 20.93 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: H GLY 59 + QG1 VAL 47 OK 100 100 100 100 2.7-3.2 5317=95, 5337/202=74...(19) H GLY 59 - QG2 VAL 47 far 0 56 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 5979 from cnoeabs.peaks (8.98, 0.82, 20.93 ppm; 5.21 A): 2 out of 2 assignments used, quality = 1.00: H ILE 35 + QG1 VAL 47 OK 100 100 100 100 3.7-3.9 5977/2.1=76, 674/4837=74...(13) H ILE 35 + QG2 VAL 47 OK 55 56 100 99 5.0-5.1 5977/2.1=76, 5980/713=72...(8) Violated in 0 structures by 0.00 A. Peak 5981 from cnoeabs.peaks (6.08, 5.04, 61.28 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 60 + HA VAL 47 OK 100 100 100 100 2.3-2.8 5351=100, 2.1/5350=69...(13) Violated in 0 structures by 0.00 A. Peak 5983 from cnoeabs.peaks (6.92, 7.21, 131.31 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.95: * HZ PHE 57 + QE PHE 57 OK 95 95 100 100 2.2-2.2 2.2=100 HZ PHE 80 - QE PHE 57 far 0 98 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 5984 from cnoeabs.peaks (6.93, 7.16, 132.69 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.88: * HZ PHE 57 + QD PHE 57 OK 88 88 100 100 3.8-3.8 3.8=100 HZ PHE 80 - QD PHE 57 far 0 90 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 5985 from cnoeabs.peaks (2.16, 7.21, 131.31 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 52 + QE PHE 57 OK 99 99 100 100 2.2-2.6 2.1/4664=91, 5100=90...(16) HG2 GLN 55 + QE PHE 57 OK 99 99 100 100 4.5-4.8 2.9/5186=80, 2.9/5189=75...(19) Violated in 0 structures by 0.00 A. Peak 5986 from cnoeabs.peaks (2.02, 7.21, 131.31 ppm; 4.50 A): 3 out of 6 assignments used, quality = 0.99: HB2 GLN 55 + QE PHE 57 OK 85 85 100 100 2.0-2.2 5186=87, 1.8/5189=84...(23) HG3 GLN 55 + QE PHE 57 OK 83 83 100 100 4.3-4.5 2.9/5186=73, 2.9/5189=68...(22) HB2 LYS 78 + QE PHE 57 OK 69 69 100 100 2.5-3.4 1.8/4660=92, 2.8/4662=81...(18) HG2 GLU 49 - QE PHE 57 far 0 99 0 - 7.4-8.2 HB2 LEU 23 - QE PHE 57 far 0 99 0 - 8.6-9.1 HB3 GLU 49 - QE PHE 57 far 0 99 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 5987 from cnoeabs.peaks (1.89, 7.21, 131.31 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.87: HB3 LYS 78 + QE PHE 57 OK 87 87 100 100 2.6-3.6 2.8/4662=92, 5825/2.2=81...(18) HB3 GLN 58 - QE PHE 57 far 0 99 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 5988 from cnoeabs.peaks (1.76, 7.21, 131.31 ppm; 5.08 A): 3 out of 6 assignments used, quality = 1.00: HB3 GLN 55 + QE PHE 57 OK 94 94 100 100 2.5-3.2 1.8/5186=98, 5189=93...(20) QB ALA 74 + QE PHE 57 OK 92 92 100 100 3.4-4.0 4669/2.2=97, 5721/4.4=69...(9) HD3 LYS 78 + QE PHE 57 OK 76 76 100 100 3.1-4.3 2.9/4662=89, 3.7/4660=79...(18) HB2 ARG 27 - QE PHE 57 far 0 92 0 - 7.1-7.8 HB2 LEU 73 - QE PHE 57 far 0 97 0 - 8.6-9.7 HB2 LYS 31 - QE PHE 57 far 0 69 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 5989 from cnoeabs.peaks (1.71, 7.21, 131.31 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.96: HG2 LYS 78 + QE PHE 57 OK 96 96 100 100 2.0-2.6 5826/2.2=91, 2.8/4660=90...(19) HB3 LYS 91 - QE PHE 57 far 0 72 0 - 6.7-29.7 HB2 LEU 30 - QE PHE 57 far 0 81 0 - 7.2-9.3 HB3 ARG 27 - QE PHE 57 far 0 93 0 - 7.2-8.1 HB3 GLU 51 - QE PHE 57 far 0 61 0 - 7.2-7.4 HB3 LYS 31 - QE PHE 57 far 0 95 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 5990 from cnoeabs.peaks (1.45, 7.21, 131.31 ppm; 5.78 A): 2 out of 3 assignments used, quality = 0.99: HG3 LYS 78 + QE PHE 57 OK 97 97 100 100 3.7-4.2 1.8/4662=98, 2.8/4660=97...(20) HG LEU 79 + QE PHE 57 OK 64 64 100 100 3.5-3.7 2.1/4666=98, ~5872=88...(16) HB3 LEU 76 - QE PHE 57 far 0 92 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 5991 from cnoeabs.peaks (0.92, 7.21, 131.31 ppm; 5.29 A): 2 out of 5 assignments used, quality = 0.94: QG2 VAL 52 + QE PHE 57 OK 81 81 100 100 2.9-3.6 4671/2.2=99, 2.1/4658=98...(13) QG1 VAL 52 + QE PHE 57 OK 69 69 100 100 3.7-4.1 2.1/4658=98, ~5104=81...(16) QD2 LEU 23 - QE PHE 57 lone 12 98 100 12 5.0-5.6 5261/2.2=10 HB3 LEU 30 - QE PHE 57 far 0 79 0 - 7.2-8.8 QD1 LEU 85 - QE PHE 57 far 0 58 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 5992 from cnoeabs.peaks (0.74, 7.21, 131.31 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 79 + QE PHE 57 OK 99 99 100 100 2.7-3.3 5866=90, 2.1/5870=76...(23) QD1 LEU 30 - QE PHE 57 far 0 61 0 - 6.2-7.1 QD2 LEU 76 - QE PHE 57 far 0 66 0 - 6.9-7.5 QG2 VAL 20 - QE PHE 57 far 0 94 0 - 9.7-9.9 HG2 LYS 26 - QE PHE 57 far 0 98 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 5993 from cnoeabs.peaks (6.92, 7.03, 130.60 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 80 + QE PHE 80 OK 86 86 100 100 2.2-2.2 2.2=100 HZ PHE 57 - QE PHE 80 far 0 81 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 5994 from cnoeabs.peaks (7.90, 1.77, 16.19 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: HD21 ASN 18 - QE MET 11 lone 1 85 45 2 3.7-7.8 Violated in 16 structures by 0.97 A. Peak 6007 from cnoeabs.peaks (7.05, 2.96, 43.10 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.3-2.9 2.9=100 HE ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 6011 from cnoeabs.peaks (0.85, 2.96, 43.10 ppm; 4.55 A increased from 4.28 A): 2 out of 6 assignments used, quality = 0.98: QG2 VAL 47 + HD2 ARG 45 OK 95 99 100 96 2.4-4.9 4840/3.0=81, 4842=38...(6) QG2 VAL 47 + HD3 ARG 45 OK 61 99 65 95 2.4-5.4 4840/3.0=81, 4842=37...(6) QG1 VAL 47 - HD3 ARG 45 far 10 68 15 - 4.7-7.7 QG1 VAL 47 - HD2 ARG 45 far 3 68 5 - 5.0-7.3 QG2 ILE 35 - HD2 ARG 45 far 0 73 0 - 7.7-10.5 QG2 ILE 35 - HD3 ARG 45 far 0 73 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 6012 from cnoeabs.peaks (2.94, 1.45, 32.59 ppm; 4.19 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 45 + HB3 ARG 45 OK 97 97 100 100 2.0-4.1 3.6=100 * HD2 ARG 45 + HB3 ARG 45 OK 97 97 100 100 2.4-4.1 3.6=100 HB2 ASN 63 - HB3 LYS 64 far 0 28 0 - 4.8-6.6 HB2 ASN 63 - HB3 ARG 45 far 0 57 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 6014 from cnoeabs.peaks (2.94, 1.51, 32.59 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 45 + HB2 ARG 45 OK 97 97 100 100 2.1-4.0 3.6=100 HD2 ARG 45 + HB2 ARG 45 OK 97 97 100 100 2.1-4.0 3.6=100 HB2 ASN 63 - HB2 ARG 45 far 0 57 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 6015 from cnoeabs.peaks (1.17, 1.51, 32.59 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HG2 ARG 45 + HB2 ARG 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 44 - HB2 ARG 45 far 0 97 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 6016 from cnoeabs.peaks (1.45, 1.51, 32.59 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 45 + HB2 ARG 45 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 6017 from cnoeabs.peaks (1.17, 1.45, 32.59 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 45 + HB3 ARG 45 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 LYS 44 - HB3 ARG 45 far 0 100 0 - 7.1-8.2 HG3 LYS 44 - HB3 LYS 64 far 0 61 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 6018 from cnoeabs.peaks (1.45, 1.45, 32.59 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 45 + HB3 ARG 45 OK 100 100 - 100 HB3 LYS 64 + HB3 LYS 64 OK 54 54 - 100 Peak 6019 from cnoeabs.peaks (1.51, 1.51, 32.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 45 + HB2 ARG 45 OK 100 100 - 100 Peak 6020 from cnoeabs.peaks (4.35, 1.45, 32.59 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 45 + HB3 ARG 45 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 44 + HB3 ARG 45 OK 21 93 100 22 4.4-5.3 6021/1.8=18, ~2257=3 Violated in 0 structures by 0.00 A. Peak 6021 from cnoeabs.peaks (4.35, 1.51, 32.59 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 45 + HB2 ARG 45 OK 100 100 100 100 2.4-3.0 3.0=100 HA LYS 44 + HB2 ARG 45 OK 23 93 85 29 4.3-5.2 4784/6180=18...(3) Violated in 0 structures by 0.00 A. Peak 6022 from cnoeabs.peaks (9.01, 1.45, 32.59 ppm; 5.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 6023 from cnoeabs.peaks (9.01, 1.51, 32.59 ppm; 5.87 A): 0 out of 0 assignments used, quality = 0.00: Peak 6027 from cnoeabs.peaks (1.97, 1.10, 21.44 ppm; 3.34 A): 3 out of 16 assignments used, quality = 0.98: HB3 PRO 19 + QG2 THR 13 OK 92 97 100 95 1.9-3.2 2.3/4364=51, 2.3/4374=42...(10) HB2 PRO 19 + QG2 THR 13 OK 61 99 65 95 3.3-4.4 2.3/4364=51, 2.3/4374=42...(10) HG2 PRO 19 + QG2 THR 13 OK 31 95 35 93 3.7-4.6 1.8/4374=46, 3.8/4364=34...(10) HB2 LEU 76 - QG2 THR 13 far 7 65 10 - 2.8-5.7 HG3 PRO 84 - QG2 THR 13 far 0 73 0 - 5.5-15.6 HB2 GLU 77 - QG2 THR 13 far 0 93 0 - 5.7-9.2 HG2 PRO 19 - QG1 VAL 66 far 0 71 0 - 6.4-6.8 HG2 PRO 84 - QG2 THR 13 far 0 76 0 - 6.6-16.0 HB2 GLU 25 - QG2 THR 13 far 0 83 0 - 7.3-8.7 HB2 PRO 19 - QG1 VAL 66 far 0 78 0 - 8.0-8.4 HB2 LYS 78 - QG2 THR 13 far 0 81 0 - 8.1-11.3 HB3 PRO 19 - QG1 VAL 66 far 0 74 0 - 8.2-8.7 HE3 LYS 68 - QG1 VAL 66 far 0 70 0 - 8.4-9.9 HB3 PRO 81 - QG2 THR 13 far 0 100 0 - 8.9-11.9 HB2 LEU 34 - QG2 THR 38 far 0 43 0 - 9.2-10.5 HE3 LYS 68 - QG2 THR 13 far 0 93 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 6028 from cnoeabs.peaks (1.72, 1.10, 21.44 ppm; 3.76 A): 0 out of 7 assignments used, quality = 0.00: HB3 LYS 17 - QG2 THR 13 poor 19 100 30 62 3.7-5.5 4.0/4316=25, 4317=21...(6) HB2 LYS 17 - QG2 THR 13 poor 17 100 30 57 3.4-5.4 4.0/4316=25, 1.8/4317=20...(4) HB2 LEU 73 - QG2 THR 13 far 9 57 15 - 3.6-6.3 HB3 LYS 65 - QG1 VAL 66 far 0 73 0 - 5.0-6.0 HB3 MET 48 - QG1 VAL 66 far 0 44 0 - 7.0-7.2 HB2 LEU 73 - QG1 VAL 66 far 0 39 0 - 7.7-8.4 HB3 LYS 65 - QG2 THR 13 far 0 96 0 - 9.3-11.0 Violated in 10 structures by 0.04 A. Peak 6029 from cnoeabs.peaks (2.44, 2.86, 38.54 ppm; 4.48 A increased from 4.22 A): 3 out of 7 assignments used, quality = 0.99: HG3 MET 21 + HB3 ASN 18 OK 95 95 100 100 4.1-4.4 4436=95, 2.9/4434=52...(22) HG3 GLU 25 + HB3 ASN 24 OK 66 90 85 86 4.5-6.4 602/87=68, 4491/594=49 HG3 MET 21 + HB3 ASN 24 OK 42 81 60 86 5.0-5.2 1535/4159=66...(5) HG3 MET 21 - HB2 ASN 18 far 0 94 0 - 5.1-5.7 HG3 GLU 25 - HB3 ASN 18 far 0 100 0 - 7.3-9.7 HG3 GLU 25 - HB2 ASN 90 far 0 62 0 - 7.4-30.5 HG3 GLU 25 - HB2 ASN 18 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 6030 from cnoeabs.peaks (1.49, 1.98, 32.46 ppm; 3.41 A): 2 out of 13 assignments used, quality = 1.00: QB ALA 72 + HB2 PRO 19 OK 99 100 100 99 2.1-2.8 4378/2.3=42, 5681=41...(20) QB ALA 72 + HB3 PRO 19 OK 88 100 90 98 3.5-4.3 4378/2.3=42, 4380/2.3=40...(16) QB ALA 71 - HB2 PRO 19 far 0 67 0 - 6.1-6.4 QB ALA 71 - HB3 PRO 19 far 0 68 0 - 7.4-7.7 HB2 LEU 85 - HB3 PRO 19 far 0 85 0 - 7.6-23.0 HD3 LYS 17 - HB3 PRO 19 far 0 92 0 - 7.8-10.4 HB3 LYS 26 - HB2 PRO 19 far 0 73 0 - 8.4-8.8 HD3 LYS 17 - HB2 PRO 19 far 0 91 0 - 8.5-11.0 HB3 LYS 26 - HB3 PRO 19 far 0 73 0 - 8.7-9.2 HD2 LYS 17 - HB3 PRO 19 far 0 92 0 - 8.7-10.8 HB2 LEU 85 - HB2 PRO 19 far 0 84 0 - 9.0-23.7 HD2 LYS 17 - HB2 PRO 19 far 0 91 0 - 9.3-11.4 HG LEU 79 - HB2 PRO 19 far 0 84 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 6031 from cnoeabs.peaks (4.63, 0.77, 26.77 ppm; 5.21 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 27 + QD1 LEU 30 OK 98 98 100 100 4.3-4.8 3.0/4584=90, 3.0/6204=68...(17) HA ASN 24 + QD1 LEU 30 OK 97 100 100 97 1.8-1.9 2.9/4489=82, 4.8/6032=51...(6) HA LYS 31 + QD1 LEU 30 OK 60 60 100 100 5.4-5.6 3.0/130=85, ~3896=62...(17) HA PHE 57 - QD1 LEU 30 far 0 68 0 - 9.2-9.7 HA GLU 33 - QD1 LEU 30 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 6032 from cnoeabs.peaks (3.91, 0.77, 26.77 ppm; 5.22 A): 1 out of 4 assignments used, quality = 0.88: HA LEU 23 + QD1 LEU 30 OK 88 89 100 100 3.8-4.1 4.3/6079=77, 3.6/4489=75...(9) HA LEU 76 - QD1 LEU 30 far 0 68 0 - 6.3-6.8 HA GLU 22 - QD1 LEU 30 far 0 71 0 - 6.6-6.7 HA LEU 73 - QD1 LEU 30 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 6033 from cnoeabs.peaks (4.26, 0.77, 26.77 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.96: HA VAL 52 + QD1 LEU 30 OK 96 97 100 98 3.8-4.6 6130/4.0=63, 5115=44...(10) HA ASP 53 - QD1 LEU 30 far 0 73 0 - 6.9-7.6 Violated in 3 structures by 0.02 A. Peak 6034 from cnoeabs.peaks (2.06, 1.30, 24.47 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 33 + HG3 LYS 31 OK 100 100 100 100 4.6-5.3 4664=94, 4666/3.0=75...(12) Violated in 0 structures by 0.00 A. Peak 6035 from cnoeabs.peaks (1.92, 1.42, 41.62 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.96: QE MET 48 + HB3 LEU 34 OK 96 99 100 97 2.7-3.7 4893/3.0=51, 4920/664=41...(13) HB2 GLU 33 - HB3 LEU 34 far 0 85 0 - 4.8-5.4 HB VAL 47 - HB3 LEU 34 far 0 99 0 - 7.1-7.6 Violated in 1 structures by 0.01 A. Peak 6036 from cnoeabs.peaks (1.94, 1.14, 26.82 ppm; 4.03 A increased from 3.80 A): 1 out of 5 assignments used, quality = 0.98: HB VAL 47 + HG12 ILE 35 OK 98 99 100 99 3.6-3.9 4838=57, 2.1/4841=47...(11) HB2 GLN 58 - HG12 ILE 35 far 0 76 0 - 4.7-6.1 QE MET 48 - HG12 ILE 35 far 0 99 0 - 5.2-6.5 HG3 GLU 49 - HG12 ILE 35 far 0 97 0 - 5.3-6.1 HB2 GLU 33 - HG12 ILE 35 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 6037 from cnoeabs.peaks (1.22, 0.82, 20.93 ppm; 4.07 A): 4 out of 8 assignments used, quality = 1.00: QD1 LEU 34 + QG1 VAL 47 OK 95 100 100 95 4.5-4.7 4823/3.9=55...(11) HG13 ILE 35 + QG1 VAL 47 OK 94 95 100 100 2.4-2.7 2.1/4837=76, ~6036=49...(18) QD1 LEU 34 + QG2 VAL 47 OK 53 56 100 94 4.3-4.5 4823/713=68...(8) HG13 ILE 35 + QG2 VAL 47 OK 41 49 85 99 4.6-5.3 ~4841=53, ~6036=49...(16) HD3 LYS 68 - QG1 VAL 47 far 0 97 0 - 8.4-9.5 HD2 LYS 68 - QG1 VAL 47 far 0 98 0 - 8.5-9.0 HD3 LYS 68 - QG2 VAL 47 far 0 52 0 - 9.1-10.1 HD2 LYS 68 - QG2 VAL 47 far 0 52 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 6038 from cnoeabs.peaks (0.85, 0.26, 21.31 ppm; 3.39 A increased from 3.19 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 30 + QG2 VAL 50 OK 84 85 100 99 2.8-3.5 4586=70, 2.1/6039=69...(11) QB ALA 75 + QG2 VAL 50 OK 80 85 100 94 3.6-4.0 5763/2.1=60, 6109=27...(11) QD2 LEU 73 - QG2 VAL 50 far 0 97 0 - 7.8-8.2 QG2 ILE 35 - QG2 VAL 50 far 0 68 0 - 8.5-8.7 QG1 VAL 47 - QG2 VAL 50 far 0 63 0 - 8.5-8.6 QD2 LEU 85 - QG2 VAL 50 far 0 95 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 6039 from cnoeabs.peaks (0.77, 0.26, 21.31 ppm; 3.28 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 30 + QG2 VAL 50 OK 99 100 100 100 2.7-3.1 4585=87, 2.1/4586=55...(13) QD1 LEU 23 - QG2 VAL 50 far 0 78 0 - 4.0-4.4 QG1 VAL 20 - QG2 VAL 50 far 0 83 0 - 5.3-5.6 QD1 LEU 79 - QG2 VAL 50 far 0 60 0 - 5.9-6.3 QD1 LEU 73 - QG2 VAL 50 far 0 97 0 - 7.0-8.6 QD2 LEU 79 - QG2 VAL 50 far 0 85 0 - 7.3-7.6 HG2 LYS 26 - QG2 VAL 50 far 0 87 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 6040 from cnoeabs.peaks (1.79, 1.39, 28.78 ppm; 5.15 A): 2 out of 6 assignments used, quality = 0.95: HG3 GLU 51 + HD3 LYS 56 OK 89 89 100 100 3.7-5.1 3.0/5227=73, 5081/3.0=64...(31) HG2 GLU 51 + HD3 LYS 56 OK 54 90 60 100 5.4-6.7 3.0/5227=73, ~5081=53...(31) HB2 LYS 31 - HD3 LYS 56 far 0 100 0 - 8.3-11.0 QB ALA 74 - HD3 LYS 56 far 0 90 0 - 9.0-10.1 HB3 GLU 33 - HD3 LYS 56 far 0 76 0 - 9.6-10.4 HB2 LYS 91 - HD3 LYS 56 far 0 100 0 - 9.9-41.0 Violated in 0 structures by 0.00 A. Peak 6041 from cnoeabs.peaks (1.97, 2.81, 41.78 ppm; 4.45 A): 2 out of 13 assignments used, quality = 1.00: HB2 GLU 51 + HE3 LYS 56 OK 100 100 100 100 2.9-4.3 5217/3.6=56, 5218/3.6=51...(27) HB2 GLU 51 + HE2 LYS 56 OK 99 100 100 100 2.0-2.7 5217/3.6=56, 5218/3.6=51...(27) HB2 GLN 58 - HB3 PHE 57 far 0 82 0 - 6.3-6.3 HB2 LYS 78 - HB3 PHE 57 far 0 63 0 - 6.6-6.9 HB2 GLU 51 - HB3 PHE 57 far 0 88 0 - 7.3-7.6 HB2 LEU 76 - HB3 PHE 57 far 0 54 0 - 7.8-8.1 HB2 PRO 19 - HB3 PHE 57 far 0 85 0 - 7.9-8.2 HB2 GLU 77 - HB3 PHE 57 far 0 80 0 - 8.6-10.0 HB2 GLU 33 - HE2 LYS 56 far 0 59 0 - 8.9-11.2 HG2 PRO 19 - HB3 PHE 57 far 0 81 0 - 9.0-9.5 HB3 PRO 19 - HB3 PHE 57 far 0 81 0 - 9.1-9.6 HB2 GLU 33 - HE3 LYS 56 far 0 60 0 - 9.9-12.1 HE3 LYS 68 - HB3 PHE 57 far 0 77 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 6042 from cnoeabs.peaks (1.67, 2.81, 41.78 ppm; 4.70 A): 2 out of 13 assignments used, quality = 0.96: HB3 GLU 51 + HE2 LYS 56 OK 88 88 100 100 3.2-4.1 5067/3.6=52, ~5227=45...(28) HB3 GLU 51 + HE3 LYS 56 OK 71 89 80 100 4.1-5.7 5067/3.6=52, ~5227=45...(28) HD3 LYS 31 - HE2 LYS 56 far 15 99 15 - 5.1-10.7 HD2 LYS 31 - HE2 LYS 56 far 0 99 0 - 5.8-10.5 HD3 LYS 31 - HE3 LYS 56 far 0 99 0 - 6.5-12.0 HB3 LEU 73 - HB3 PHE 57 far 0 87 0 - 6.8-7.8 HD2 LYS 31 - HE3 LYS 56 far 0 100 0 - 7.2-11.6 HD2 LYS 91 - HB3 PHE 57 far 0 47 0 - 7.3-34.8 HB2 LEU 30 - HB3 PHE 57 far 0 57 0 - 7.6-9.5 HB3 LYS 91 - HB3 PHE 57 far 0 65 0 - 7.8-34.0 HB3 GLU 51 - HB3 PHE 57 far 0 73 0 - 7.9-8.1 HB2 LEU 30 - HE2 LYS 56 far 0 70 0 - 8.8-10.6 HD2 LYS 91 - HE3 LYS 56 far 0 60 0 - 9.9-39.4 Violated in 0 structures by 0.00 A. Peak 6043 from cnoeabs.peaks (1.80, 2.81, 41.78 ppm; 3.55 A): 5 out of 19 assignments used, quality = 1.00: HG3 GLU 51 + HE3 LYS 56 OK 94 97 100 97 2.1-3.6 5081/3.6=29, 5216/3.6=25...(27) HG3 GLU 51 + HE2 LYS 56 OK 94 97 100 97 2.0-3.0 5081/3.6=29, 5216/3.6=25...(27) HG2 GLU 51 + HE2 LYS 56 OK 88 98 95 95 3.6-4.3 3.0/6042=20, 3.0/6041=20...(26) QB ALA 74 + HB3 PHE 57 OK 61 61 100 100 3.0-3.2 5720=61, 5721/1.8=58...(17) HG2 GLU 51 + HE3 LYS 56 OK 61 98 65 95 3.7-5.2 3.0/6041=20, ~5227=17...(26) HB2 LYS 31 - HE2 LYS 56 far 0 95 0 - 5.8-8.8 HB2 LYS 91 - HB3 PHE 57 far 0 87 0 - 6.6-35.6 HB2 LYS 31 - HE3 LYS 56 far 0 96 0 - 7.0-10.5 HG LEU 76 - HB3 PHE 57 far 0 84 0 - 7.3-7.7 HB3 GLU 33 - HE2 LYS 56 far 0 90 0 - 7.7-10.1 HD3 LYS 78 - HB3 PHE 57 far 0 77 0 - 8.1-9.3 HG3 GLU 51 - HB3 PHE 57 far 0 83 0 - 8.1-8.3 HB2 MET 48 - HB3 PHE 57 far 0 87 0 - 8.4-8.7 HG2 GLU 51 - HB3 PHE 57 far 0 84 0 - 8.5-8.7 HB3 GLU 33 - HE3 LYS 56 far 0 90 0 - 8.8-11.2 HB2 LYS 31 - HB3 PHE 57 far 0 81 0 - 9.3-11.2 HB2 ARG 27 - HB3 PHE 57 far 0 61 0 - 9.6-10.0 QB ALA 74 - HE3 LYS 56 far 0 76 0 - 9.8-11.0 QB ALA 74 - HE2 LYS 56 far 0 75 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 6044 from cnoeabs.peaks (1.82, 2.27, 33.72 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.68: HB2 GLU 49 + HG3 GLN 58 OK 68 68 100 100 3.6-3.8 3.0/5294=55, 3.0/4972=47...(25) HB2 MET 48 - HG3 GLN 58 far 0 68 0 - 5.8-5.8 HB3 GLU 33 - HG3 GLN 58 far 0 100 0 - 7.9-8.5 HB2 LYS 91 - HG3 GLN 58 far 0 65 0 - 8.3-42.0 Violated in 0 structures by 0.00 A. Peak 6045 from cnoeabs.peaks (3.96, 4.45, 44.69 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 71 + HA3 GLY 59 OK 100 100 100 100 3.7-3.9 5650=97, 2.1/5328=77...(15) HA ALA 72 - HA3 GLY 59 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 6046 from cnoeabs.peaks (1.37, 6.08, 49.56 ppm; 3.54 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 67 + HA ALA 60 OK 100 100 100 100 2.2-2.6 5495=89, 5371/275=54...(16) QB ALA 69 - HA ALA 60 far 0 97 0 - 7.2-7.6 HG2 LYS 68 - HA ALA 60 far 0 99 0 - 7.7-9.6 QB ALA 89 - HA ALA 60 far 0 85 0 - 7.8-31.0 HG2 LYS 44 - HA ALA 60 far 0 100 0 - 8.9-12.1 HB2 LYS 64 - HA ALA 60 far 0 95 0 - 9.1-9.7 HG2 LYS 91 - HA ALA 60 far 0 73 0 - 9.4-40.9 Violated in 0 structures by 0.00 A. Peak 6047 from cnoeabs.peaks (0.72, 1.29, 32.10 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.98: QG2 VAL 20 + HB3 LYS 68 OK 94 95 100 100 1.8-1.9 4402=62, 5543/1.8=57...(17) QG1 VAL 20 + HB3 LYS 68 OK 58 60 100 97 3.4-3.5 2.1/4402=45, ~5543=43...(15) QG1 VAL 50 - HB3 LYS 68 far 0 83 0 - 6.3-6.9 HG3 LYS 64 - HB3 LYS 68 far 0 97 0 - 7.3-8.0 QD1 LEU 12 - HB3 LYS 68 far 0 60 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 6048 from cnoeabs.peaks (4.00, 0.88, 26.00 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: HA PRO 19 + QD1 LEU 76 OK 99 99 100 100 2.3-2.6 4365=97, 4364/6206=47...(13) HD2 PRO 19 - QD1 LEU 76 far 0 63 0 - 4.7-5.5 HA3 GLY 16 - QD1 LEU 76 far 0 76 0 - 6.8-10.4 HA ALA 71 - QD1 LEU 76 far 0 60 0 - 7.4-7.8 HA GLU 25 - QD1 LEU 76 far 0 76 0 - 7.8-8.1 HA LEU 79 - QD1 LEU 76 far 0 97 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 6049 from cnoeabs.peaks (4.41, 3.87, 58.49 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 81 + HA GLU 77 OK 95 100 100 95 2.4-2.6 5918=95 Violated in 0 structures by 0.00 A. Peak 6050 from cnoeabs.peaks (3.93, 7.20, 132.93 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 76 + QD PHE 80 OK 99 99 100 100 2.0-2.5 4240=99, 3221/4709=93...(16) HA LEU 23 + QD PHE 80 OK 99 100 100 99 4.2-4.5 1584/4483=91...(9) HA LEU 73 - QD PHE 80 far 0 77 0 - 6.6-6.9 HA ALA 72 - QD PHE 80 far 0 65 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 6051 from cnoeabs.peaks (8.53, 5.04, 61.28 ppm; 5.55 A): 1 out of 1 assignment used, quality = 1.00: H GLY 61 + HA VAL 47 OK 100 100 100 100 3.8-4.4 275/5351=97...(8) Violated in 0 structures by 0.00 A. Peak 6052 from cnoeabs.peaks (5.29, 4.66, 55.29 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 51 + HA LYS 56 OK 100 100 100 100 2.0-2.2 5073=97, 222/6054=60...(22) Violated in 0 structures by 0.00 A. Peak 6053 from cnoeabs.peaks (5.29, 1.28, 25.28 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 51 + HG3 LYS 56 OK 100 100 100 100 4.4-4.7 5060/1.8=86, 5059=80...(23) Violated in 0 structures by 0.00 A. Peak 6054 from cnoeabs.peaks (9.38, 4.66, 55.29 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H VAL 52 + HA LYS 56 OK 100 100 100 100 3.5-3.7 5111=91, 222/5073=67...(13) Violated in 0 structures by 0.00 A. Peak 6055 from cnoeabs.peaks (4.82, 5.16, 56.57 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 37 + HA PHE 46 OK 99 100 100 99 2.0-2.6 6057=90, 173/6058=46...(6) Violated in 0 structures by 0.00 A. Peak 6056 from cnoeabs.peaks (4.81, 2.59, 41.46 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.97: HA GLU 37 + HB2 PHE 46 OK 97 98 100 99 3.7-4.4 6057/3.0=86, 5268/4.2=59...(7) Violated in 0 structures by 0.00 A. Peak 6057 from cnoeabs.peaks (5.16, 4.82, 54.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 46 + HA GLU 37 OK 100 100 100 100 2.0-2.6 6055=100, 6058/173=49...(6) Violated in 0 structures by 0.00 A. Peak 6059 from cnoeabs.peaks (9.44, 4.97, 54.95 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + HA LEU 34 OK 99 100 100 99 5.0-5.1 4644/4876=52, ~149=51...(10) H GLU 49 + HA LEU 34 OK 99 99 100 100 4.0-4.2 4931=99, 204/4876=89...(12) Violated in 0 structures by 0.00 A. Peak 6060 from cnoeabs.peaks (7.55, 4.97, 54.95 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.94: H SER 36 + HA LEU 34 OK 94 95 100 100 3.6-4.0 161/155=82, 4688/2104=69...(11) H ALA 69 - HA LEU 34 far 0 63 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 6061 from cnoeabs.peaks (4.75, 4.95, 56.76 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 50 + HA TYR 32 OK 97 100 100 97 3.0-3.2 6062/143=50, 3.2/5002=45...(11) Violated in 0 structures by 0.00 A. Peak 6063 from cnoeabs.peaks (8.06, 4.95, 56.76 ppm; 5.09 A increased from 4.79 A): 1 out of 1 assignment used, quality = 1.00: H GLU 51 + HA TYR 32 OK 100 100 100 100 4.8-5.0 5054=99, 217/6061=94...(7) Violated in 0 structures by 0.00 A. Peak 6064 from cnoeabs.peaks (4.36, 3.72, 44.13 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.59: HA LYS 44 + HA2 GLY 39 OK 59 87 100 68 2.0-3.9 4795=54, 4804/183=16 HA ARG 45 - HA2 GLY 39 far 0 100 0 - 6.1-8.9 Violated in 3 structures by 0.00 A. Peak 6071 from cnoeabs.peaks (7.59, 2.86, 38.54 ppm; 5.42 A): 4 out of 6 assignments used, quality = 1.00: H VAL 20 + HB3 ASN 18 OK 100 100 100 100 3.0-4.1 4387/3.0=71, 58/4.8=68...(15) H VAL 20 + HB2 ASN 18 OK 100 100 100 100 2.8-5.1 4387/3.0=71, 58/4.8=68...(11) H LYS 17 + HB2 ASN 18 OK 58 99 70 83 4.5-7.2 4.7/562=37, 3.0/4339=34...(7) H LYS 17 + HB3 ASN 18 OK 52 99 65 81 5.3-7.0 4.7/563=37, 3.0/4339=34...(7) H VAL 20 - HB3 ASN 24 far 0 89 0 - 6.7-6.9 HD21 ASN 63 - HB2 ASN 18 far 0 99 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 6072 from cnoeabs.peaks (1.94, 2.63, 32.07 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 20 + HG2 MET 21 OK 100 100 100 100 3.2-3.6 6073/1.8=79, 61/1527=76...(13) HB3 GLU 22 - HG2 MET 21 far 0 99 0 - 5.7-6.9 HG2 PRO 19 - HG2 MET 21 far 0 76 0 - 6.4-6.7 QE MET 48 - HG2 MET 21 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6073 from cnoeabs.peaks (1.94, 2.46, 32.07 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 20 + HG3 MET 21 OK 100 100 100 100 4.0-4.3 6072/1.8=77, 61/1534=74...(12) HB3 GLU 22 - HG3 MET 21 far 0 99 0 - 6.7-7.8 HG2 PRO 19 - HG3 MET 21 far 0 76 0 - 7.7-8.0 QE MET 48 - HG3 MET 21 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 6074 from cnoeabs.peaks (0.93, 1.70, 32.72 ppm; 4.54 A): 3 out of 3 assignments used, quality = 1.00: QG2 VAL 52 + HB3 ARG 27 OK 100 100 100 100 3.6-4.5 ~5130=49, ~6076=49...(19) QG1 VAL 52 + HB3 ARG 27 OK 98 98 100 100 1.9-2.9 5130/2.9=78, 6076/2.9=71...(16) QD2 LEU 23 + HB3 ARG 27 OK 39 78 60 83 4.8-5.7 2.1/4544=34, ~4479=33...(7) Violated in 0 structures by 0.00 A. Peak 6075 from cnoeabs.peaks (0.93, 1.77, 32.72 ppm; 4.49 A): 3 out of 3 assignments used, quality = 1.00: QG2 VAL 52 + HB2 ARG 27 OK 100 100 100 100 3.5-4.3 ~5130=48, ~6076=48...(20) QG1 VAL 52 + HB2 ARG 27 OK 98 98 100 100 2.2-2.7 5130/2.9=77, 6076/2.9=70...(18) QD2 LEU 23 + HB2 ARG 27 OK 62 78 100 79 4.5-5.1 2.1/4479=43, ~4544=24...(6) Violated in 0 structures by 0.00 A. Peak 6076 from cnoeabs.peaks (0.92, 1.52, 26.70 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.80: QG1 VAL 52 + HG3 ARG 27 OK 80 81 100 99 2.0-2.4 5130/1.8=60, 5129=43...(19) QG2 VAL 52 - HG3 ARG 27 far 9 90 10 - 4.3-4.5 QD2 LEU 23 - HG3 ARG 27 far 0 97 0 - 5.6-6.4 HB3 LEU 30 - HG3 ARG 27 far 0 71 0 - 6.5-8.1 HD3 LYS 26 - HG3 ARG 27 far 0 71 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 6077 from cnoeabs.peaks (2.02, 0.77, 26.77 ppm; 5.62 A): 1 out of 7 assignments used, quality = 1.00: HB2 LEU 23 + QD1 LEU 30 OK 100 100 100 100 3.1-3.5 3.0/6079=97, 1.8/6078=92...(13) HB2 GLU 25 - QD1 LEU 30 poor 15 78 55 36 6.1-6.5 4.1/4504=34 HE3 LYS 68 - QD1 LEU 30 far 0 63 0 - 7.1-8.9 HB2 GLN 55 - QD1 LEU 30 far 0 78 0 - 7.4-8.4 HG3 GLN 55 - QD1 LEU 30 far 0 76 0 - 9.1-10.9 HG2 GLU 49 - QD1 LEU 30 far 0 100 0 - 9.4-10.4 HB2 LYS 78 - QD1 LEU 30 far 0 81 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 6078 from cnoeabs.peaks (1.25, 0.77, 26.77 ppm; 5.12 A): 1 out of 6 assignments used, quality = 0.94: HB3 LEU 23 + QD1 LEU 30 OK 94 95 100 100 4.0-4.2 3.0/6079=92, 3.0/6032=66...(13) HB2 LEU 79 - QD1 LEU 30 far 0 100 0 - 7.0-7.7 HD2 LYS 68 - QD1 LEU 30 far 0 81 0 - 9.0-9.5 HG2 LYS 17 - QD1 LEU 30 far 0 99 0 - 9.0-12.4 HD3 LYS 68 - QD1 LEU 30 far 0 83 0 - 9.5-10.3 HG3 LYS 17 - QD1 LEU 30 far 0 73 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 6079 from cnoeabs.peaks (1.61, 0.77, 26.77 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.90: HG LEU 23 + QD1 LEU 30 OK 90 100 100 90 1.8-1.8 2.1/1612=31, 3.0/6078=30...(9) HG LEU 85 - QD1 LEU 30 far 0 98 0 - 7.8-20.9 HB3 LEU 85 - QD1 LEU 30 far 0 76 0 - 8.5-21.5 HG LEU 73 - QD1 LEU 30 far 0 100 0 - 8.7-10.6 HB2 LYS 68 - QD1 LEU 30 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 6080 from cnoeabs.peaks (2.23, 0.82, 17.07 ppm; 5.18 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 33 + QG2 ILE 35 OK 97 97 100 100 4.0-4.9 4657=97, 1.8/4663=87...(8) Violated in 0 structures by 0.00 A. Peak 6081 from cnoeabs.peaks (4.69, 1.54, 32.30 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.59: HA SER 62 + HB3 LYS 44 OK 59 78 100 76 3.3-5.1 3.0/5390=73, ~6170=6 Violated in 0 structures by 0.00 A. Peak 6082 from cnoeabs.peaks (3.28, 2.55, 41.46 ppm; 5.52 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 64 + HB3 PHE 46 OK 100 100 100 100 3.0-3.7 5415/2.4=85...(6) Violated in 0 structures by 0.00 A. Peak 6083 from cnoeabs.peaks (3.27, 2.59, 41.46 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.95: HA LYS 64 + HB2 PHE 46 OK 95 96 100 100 2.5-3.0 5415/2.4=91...(5) Violated in 0 structures by 0.00 A. Peak 6084 from cnoeabs.peaks (1.35, 2.55, 41.46 ppm; 4.26 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 67 + HB3 PHE 46 OK 91 92 100 99 2.5-3.0 5488/2.4=53, 4824/195=47...(11) HG2 LYS 44 - HB3 PHE 46 far 5 93 5 - 4.8-8.5 HB2 LYS 64 - HB3 PHE 46 far 0 99 0 - 4.9-5.6 HG2 LYS 68 - HB3 PHE 46 far 0 96 0 - 6.5-9.6 QB ALA 69 - HB3 PHE 46 far 0 60 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 6085 from cnoeabs.peaks (0.71, 2.55, 41.46 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 64 + HB3 PHE 46 OK 100 100 100 100 4.3-4.9 5443/2.4=86...(13) QG2 VAL 20 - HB3 PHE 46 far 0 85 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 6086 from cnoeabs.peaks (1.37, 1.68, 31.04 ppm; 6.02 A increased from 5.67 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 56 + HB3 GLU 51 OK 99 99 100 100 5.8-5.9 2.9/5215=96, 2.9/5066=82...(30) HD3 LYS 56 + HB3 GLU 51 OK 78 78 100 100 5.4-6.3 3.0/5215=96, 3.0/5066=82...(33) Violated in 0 structures by 0.00 A. Peak 6087 from cnoeabs.peaks (1.53, 1.97, 31.04 ppm; 5.78 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 56 + HB2 GLU 51 OK 100 100 100 100 2.3-4.2 3.0/5217=90, 3.0/5218=88...(36) HB2 LYS 56 + HB2 GLU 51 OK 68 68 100 100 4.6-4.9 2.9/5217=90, 2.9/5218=88...(29) QB ALA 71 - HB2 GLU 51 far 0 99 0 - 7.6-7.8 HG LEU 30 - HB2 GLU 51 far 0 95 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 6088 from cnoeabs.peaks (1.37, 1.97, 31.04 ppm; 5.97 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 56 + HB2 GLU 51 OK 99 99 100 100 4.2-4.3 2.9/5217=93, 2.9/5218=91...(30) HD3 LYS 56 + HB2 GLU 51 OK 78 78 100 100 3.7-4.6 3.0/5217=92, 3.0/5218=91...(34) HG3 LYS 91 - HB2 GLU 51 far 0 83 0 - 9.1-40.0 HG2 LYS 91 - HB2 GLU 51 far 0 83 0 - 9.7-38.4 Violated in 0 structures by 0.00 A. Peak 6089 from cnoeabs.peaks (7.15, 2.16, 33.84 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 57 + HB VAL 52 OK 99 99 100 100 3.4-3.6 2.2/5100=85, 4671/2.1=82...(17) QD PHE 57 - HG2 GLN 55 far 0 95 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 6090 from cnoeabs.peaks (0.86, 2.16, 33.84 ppm; 4.02 A): 2 out of 7 assignments used, quality = 0.99: QB ALA 75 + HB VAL 52 OK 94 97 100 96 2.2-2.5 6110=74, 4672/6089=49...(8) QD2 LEU 30 + HB VAL 52 OK 91 97 100 94 3.5-3.6 4587=44, 5133/4.4=43...(8) QB ALA 75 - HG2 GLN 55 far 0 93 0 - 6.5-6.9 QD1 LEU 76 - HB VAL 52 far 0 78 0 - 7.3-7.7 QD2 LEU 30 - HG2 GLN 55 far 0 93 0 - 7.6-8.4 QD2 LEU 85 - HB VAL 52 far 0 78 0 - 9.3-19.2 QD2 LEU 73 - HB VAL 52 far 0 85 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6091 from cnoeabs.peaks (1.05, 2.74, 41.78 ppm; 4.36 A increased from 3.88 A): 2 out of 9 assignments used, quality = 0.97: QD2 LEU 34 + HE2 LYS 64 OK 87 99 95 92 2.4-5.4 4669=44, 4669/1.8=35...(10) QD2 LEU 34 + HE3 LYS 64 OK 74 99 80 93 2.7-5.4 4669/1.8=40, 4669=39...(11) QG2 THR 38 - HE3 LYS 44 far 0 35 0 - 5.2-8.5 QG2 VAL 66 - HE3 LYS 44 far 0 52 0 - 7.0-8.5 QD2 LEU 34 - HE3 LYS 44 far 0 58 0 - 7.3-9.8 QG2 VAL 66 - HE2 LYS 64 far 0 94 0 - 8.5-10.3 QG2 VAL 66 - HE3 LYS 64 far 0 95 0 - 8.5-10.2 QG2 THR 38 - HE3 LYS 64 far 0 71 0 - 8.6-11.7 QG2 THR 38 - HE2 LYS 64 far 0 71 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 6092 from cnoeabs.peaks (1.21, 2.74, 41.78 ppm; 4.41 A increased from 3.92 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 34 + HE3 LYS 64 OK 98 100 100 99 2.9-5.0 4677/3.8=58, 4671=42...(13) QD1 LEU 34 + HE2 LYS 64 OK 98 100 100 99 2.9-4.8 4677/3.8=58, 4671=41...(12) HD2 LYS 68 - HE2 LYS 64 poor 13 93 50 28 3.1-7.0 5552/4883=14, 5434/3.8=7...(4) HD3 LYS 68 - HE3 LYS 64 poor 11 92 30 39 2.6-7.2 5552/4883=14...(5) HD3 LYS 68 - HE2 LYS 64 poor 11 92 30 39 2.8-7.2 5552/4883=14...(5) HD2 LYS 68 - HE3 LYS 64 poor 9 93 35 28 2.8-7.1 5552/4883=14, 5434/3.8=7...(4) QD1 LEU 34 - HE3 LYS 44 far 0 59 0 - 7.3-9.1 HG13 ILE 35 - HE3 LYS 64 far 0 87 0 - 8.0-11.2 HG13 ILE 35 - HE2 LYS 64 far 0 87 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 6093 from cnoeabs.peaks (2.87, 1.04, 22.54 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.99: HB3 ASN 63 + QG2 VAL 66 OK 99 99 100 100 3.7-4.5 3.5/5401=75, 461/5399=72...(8) HE3 LYS 65 - QG2 VAL 66 far 5 90 5 - 4.7-7.4 HE2 LYS 65 - QG2 VAL 66 far 0 96 0 - 5.8-7.5 HB2 ASN 18 - QG2 VAL 66 far 0 97 0 - 7.2-8.9 HB3 ASN 18 - QG2 VAL 66 far 0 98 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 6094 from cnoeabs.peaks (2.99, 1.12, 21.65 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.97: HB2 TYR 70 + QG1 VAL 66 OK 97 97 100 100 3.6-3.8 2.5/5471=93, 4.4/5472=67...(10) HB2 TYR 70 - QG2 THR 13 far 0 75 0 - 8.2-9.5 HE3 LYS 91 - QG2 THR 13 far 0 41 0 - 8.3-27.8 HE2 LYS 91 - QG2 THR 13 far 0 41 0 - 8.8-28.7 HE2 LYS 91 - QG1 VAL 66 far 0 60 0 - 9.7-34.6 HE3 LYS 91 - QG1 VAL 66 far 0 60 0 - 9.9-34.8 Violated in 0 structures by 0.00 A. Peak 6095 from cnoeabs.peaks (4.09, 1.84, 31.97 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: HA3 GLY 61 + HB VAL 66 OK 96 96 100 100 2.3-4.1 5379/2.1=85, 5462/2.1=64...(12) HA2 GLY 59 - HB VAL 66 far 0 63 0 - 7.5-7.7 HA3 GLY 61 - HB2 LYS 44 far 0 33 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 6096 from cnoeabs.peaks (4.50, 1.84, 31.97 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.97: HA2 GLY 61 + HB VAL 66 OK 97 97 100 100 2.2-4.0 1.8/6095=100...(11) HA2 GLY 61 - HB2 LYS 44 far 0 35 0 - 7.4-8.9 HA2 GLY 61 - HB2 GLU 37 far 0 55 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 6097 from cnoeabs.peaks (2.93, 1.04, 22.54 ppm; 5.46 A): 1 out of 3 assignments used, quality = 0.85: HB2 ASN 63 + QG2 VAL 66 OK 85 85 100 100 4.1-4.5 1.8/6093=97, 3.5/5401=92...(8) HD2 ARG 45 - QG2 VAL 66 far 0 81 0 - 7.6-10.4 HD3 ARG 45 - QG2 VAL 66 far 0 81 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 6098 from cnoeabs.peaks (2.89, 1.12, 21.65 ppm; 6.20 A increased from 5.73 A): 2 out of 8 assignments used, quality = 0.90: HB2 ASN 63 + QG1 VAL 66 OK 76 76 100 100 6.3-6.6 4.0/5394=93, 3.5/5402=87...(6) HB3 ASN 63 + QG1 VAL 66 OK 60 60 100 100 6.0-6.3 4.0/5394=93, 3.5/5402=87...(7) HE3 LYS 14 - QG2 THR 13 poor 12 62 20 - 5.7-9.2 HE2 LYS 14 - QG2 THR 13 far 8 56 15 - 4.4-8.8 HB3 PHE 80 - QG2 THR 13 far 3 62 5 - 6.4-8.7 HE3 LYS 65 - QG1 VAL 66 far 0 99 0 - 6.9-9.3 HE2 LYS 65 - QG1 VAL 66 far 0 97 0 - 7.6-9.3 HE2 LYS 65 - QG2 THR 13 far 0 75 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 6099 from cnoeabs.peaks (1.38, 1.12, 21.65 ppm; 3.66 A increased from 3.44 A): 3 out of 16 assignments used, quality = 1.00: QB ALA 67 + QG1 VAL 66 OK 99 99 100 100 4.0-4.2 2.9/4043=58, 2.1/5511=54...(19) QB ALA 69 + QG1 VAL 66 OK 98 99 100 99 3.4-3.6 4183/3013=63, 5583=55...(13) HB3 LEU 12 + QG2 THR 13 OK 46 80 70 82 3.0-5.0 16/4.0=35, 4283/3.2=21...(11) QB ALA 69 - QG2 THR 13 far 0 78 0 - 4.4-5.5 QB ALA 89 - QG1 VAL 66 far 0 78 0 - 5.8-24.2 QB ALA 89 - QG2 THR 13 far 0 56 0 - 6.9-18.0 HB3 LEU 12 - QG1 VAL 66 far 0 100 0 - 7.3-9.8 HG2 LYS 68 - QG1 VAL 66 far 0 97 0 - 7.3-8.4 HG2 LYS 44 - QG1 VAL 66 far 0 99 0 - 7.8-10.5 HB2 LYS 64 - QG1 VAL 66 far 0 90 0 - 8.0-8.1 HG3 LYS 91 - QG2 THR 13 far 0 46 0 - 8.9-26.8 HG2 LYS 91 - QG1 VAL 66 far 0 65 0 - 9.0-33.7 HG2 LYS 91 - QG2 THR 13 far 0 46 0 - 9.1-27.5 HG3 LYS 91 - QG1 VAL 66 far 0 65 0 - 9.5-34.1 QB ALA 67 - QG2 THR 13 far 0 78 0 - 9.6-10.5 HG2 LYS 68 - QG2 THR 13 far 0 75 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 6100 from cnoeabs.peaks (0.76, 1.10, 21.44 ppm; 3.62 A): 2 out of 11 assignments used, quality = 0.82: QD1 LEU 73 + QG2 THR 13 OK 66 95 75 92 3.6-6.0 6145/4374=37...(12) QD1 LEU 12 + QG2 THR 13 OK 46 89 65 81 2.6-6.2 3801/1209=22...(12) QD1 LEU 73 - QG1 VAL 66 far 0 71 0 - 4.7-5.8 QD1 LEU 23 - QG2 THR 13 far 0 71 0 - 5.0-6.6 HG2 LYS 26 - QG2 THR 13 far 0 92 0 - 5.3-7.0 QD1 LEU 12 - QG1 VAL 66 far 0 65 0 - 6.0-7.8 QG1 VAL 20 - QG2 THR 13 far 0 89 0 - 6.3-7.3 QD1 LEU 30 - QG2 THR 13 far 0 99 0 - 7.4-8.3 QG1 VAL 20 - QG1 VAL 66 far 0 65 0 - 7.6-8.0 QD1 LEU 79 - QG2 THR 13 far 0 68 0 - 8.3-10.4 QD2 LEU 79 - QG2 THR 13 far 0 78 0 - 8.4-10.9 Violated in 3 structures by 0.02 A. Peak 6101 from cnoeabs.peaks (1.76, 0.80, 25.66 ppm; 5.18 A): 1 out of 6 assignments used, quality = 0.96: HB3 MET 48 + HG3 LYS 68 OK 96 96 100 100 2.8-3.5 1.8/4852=90, 3.0/4857=85...(28) HB3 LYS 65 - HG3 LYS 68 far 0 63 0 - 7.5-8.2 QE MET 11 - HG3 LYS 68 far 0 100 0 - 7.6-9.6 HB2 LYS 65 - HG3 LYS 68 far 0 73 0 - 7.9-8.5 QB ALA 74 - HG3 LYS 68 far 0 96 0 - 9.1-9.6 HB2 LYS 31 - HG3 LYS 68 far 0 76 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 6102 from cnoeabs.peaks (2.02, 1.49, 17.66 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 23 + QB ALA 72 OK 99 99 100 100 2.4-2.7 1.8/5672=68, 4472=58...(15) HB2 GLU 25 - QB ALA 72 far 0 60 0 - 7.9-8.6 HG2 GLU 49 - QB ALA 72 far 0 99 0 - 8.0-9.1 HB2 LYS 78 - QB ALA 72 far 0 63 0 - 8.3-8.8 HB3 GLU 49 - QB ALA 72 far 0 100 0 - 8.5-8.7 HB2 GLN 55 - QB ALA 72 far 0 92 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 6103 from cnoeabs.peaks (2.46, 0.78, 24.28 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.40: HG3 GLU 77 + QD1 LEU 73 OK 40 100 40 100 3.6-6.3 5802=97, 1.8/6104=57...(10) HG3 GLU 25 - HG2 LYS 26 poor 17 37 45 - 4.0-7.4 HG3 GLU 77 - HG2 LYS 26 far 0 41 0 - 8.5-11.0 HG3 MET 21 - HG2 LYS 26 far 0 41 0 - 9.7-11.2 Violated in 18 structures by 0.82 A. Peak 6104 from cnoeabs.peaks (2.21, 0.78, 24.28 ppm; 4.96 A increased from 4.67 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 77 + QD1 LEU 73 OK 100 100 100 100 4.3-4.9 5804=97, 1.8/6103=94...(9) HG2 GLU 25 - HG2 LYS 26 poor 19 41 45 - 5.0-8.0 HG2 GLU 77 - HG2 LYS 26 far 0 41 0 - 8.6-11.4 HE2 LYS 68 - QD1 LEU 73 far 0 97 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6105 from cnoeabs.peaks (2.22, 0.84, 24.71 ppm; 5.24 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLU 77 + QD2 LEU 73 OK 100 100 100 100 3.2-4.4 5804/2.1=82, ~5802=78...(13) HG3 MET 11 + QD2 LEU 73 OK 21 63 45 73 3.8-8.5 ~4243=53, ~3191=24, 4249/5708=22 HE2 LYS 68 - QD2 LEU 73 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 6106 from cnoeabs.peaks (2.99, 0.78, 24.28 ppm; 5.08 A): 1 out of 5 assignments used, quality = 1.00: HB2 TYR 70 + QD1 LEU 73 OK 100 100 100 100 4.1-4.6 2.5/5706=94, 3.0/5713=91...(21) HE2 LYS 91 - QD1 LEU 73 far 0 78 0 - 7.5-29.8 HB3 HIS 15 - HG2 LYS 26 far 0 26 0 - 8.3-15.0 HE3 LYS 91 - QD1 LEU 73 far 0 78 0 - 8.4-29.7 HB3 HIS 15 - QD1 LEU 73 far 0 76 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 6107 from cnoeabs.peaks (1.38, 0.78, 24.28 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 69 + QD1 LEU 73 OK 98 100 100 98 3.0-4.4 5574/6145=60...(13) QB ALA 89 - QD1 LEU 73 far 6 63 10 - 3.4-19.9 HB3 LEU 12 - QD1 LEU 73 far 0 99 0 - 5.5-9.1 QB ALA 67 - QD1 LEU 73 far 0 95 0 - 6.8-7.3 HG2 LYS 68 - QD1 LEU 73 far 0 90 0 - 8.7-9.7 QB ALA 89 - HG2 LYS 26 far 0 20 0 - 9.3-23.1 HB3 LYS 56 - QD1 LEU 73 far 0 99 0 - 9.9-12.7 Violated in 2 structures by 0.03 A. Peak 6108 from cnoeabs.peaks (1.33, 0.87, 19.18 ppm; 5.22 A increased from 4.40 A): 1 out of 7 assignments used, quality = 1.00: HB VAL 50 + QB ALA 75 OK 100 100 100 100 4.9-5.2 2.1/5763=100...(6) HG3 LYS 91 - QB ALA 75 far 0 76 0 - 6.7-27.6 HB2 LYS 26 - QB ALA 75 far 0 85 0 - 6.9-7.2 QB ALA 89 - QB ALA 75 far 0 63 0 - 7.0-19.6 HG2 LYS 91 - QB ALA 75 far 0 76 0 - 7.3-26.4 QB ALA 86 - QB ALA 75 far 0 95 0 - 7.4-16.1 HG3 LYS 31 - QB ALA 75 far 0 63 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 6109 from cnoeabs.peaks (0.25, 0.87, 19.18 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 50 + QB ALA 75 OK 95 95 100 100 3.6-4.0 2.1/5763=99, 2.1/6108=68...(12) Violated in 0 structures by 0.00 A. Peak 6110 from cnoeabs.peaks (2.16, 0.87, 19.18 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.95: HB VAL 52 + QB ALA 75 OK 95 100 100 95 2.2-2.5 6089/4672=58, 6090=49...(8) HG2 GLN 55 - QB ALA 75 far 0 100 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 6111 from cnoeabs.peaks (2.92, 3.94, 58.16 ppm; 4.66 A increased from 3.93 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 80 + HA LEU 76 OK 100 100 100 100 4.4-4.5 2.5/4240=95, 5892=94...(14) HE3 LYS 14 - HA LEU 76 far 0 100 0 - 7.8-16.1 HB2 ASP 53 - HA LEU 76 far 0 87 0 - 8.7-9.8 HE2 LYS 14 - HA LEU 76 far 0 100 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 6112 from cnoeabs.peaks (3.17, 3.94, 58.16 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 80 + HA LEU 76 OK 97 97 100 100 2.7-2.9 5883=97, 2.5/4240=92...(15) HD3 PRO 81 - HA LEU 76 far 0 96 0 - 6.6-6.8 HB2 PHE 57 - HA LEU 76 far 0 100 0 - 8.4-8.6 HD2 ARG 27 - HA LEU 76 far 0 90 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 6114 from cnoeabs.peaks (1.21, 0.71, 23.37 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.90: HG3 LYS 26 + QD2 LEU 76 OK 90 100 100 90 1.9-3.0 2.9/6185=56, 6115/2.1=37...(6) QG2 THR 83 - QD2 LEU 76 poor 20 100 20 - 3.0-9.3 HG2 LYS 14 - QD2 LEU 76 far 0 99 0 - 6.3-10.5 Violated in 0 structures by 0.00 A. Peak 6115 from cnoeabs.peaks (1.23, 0.88, 26.00 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.75: HG3 LYS 26 + QD1 LEU 76 OK 75 81 100 93 3.6-4.4 6114/2.1=65, ~6185=46...(6) QG2 THR 83 - QD1 LEU 76 lone 1 93 25 2 3.6-10.6 HG2 LYS 14 - QD1 LEU 76 far 0 71 0 - 5.3-9.4 HG2 LYS 17 - QD1 LEU 76 far 0 96 0 - 5.6-8.9 HB2 LEU 79 - QD1 LEU 76 far 0 71 0 - 6.9-7.0 Violated in 3 structures by 0.00 A. Peak 6116 from cnoeabs.peaks (0.77, 1.87, 33.27 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 79 + HB3 LYS 78 OK 97 97 100 100 1.9-2.4 896/372=69, 5815/2.8=67...(15) QD1 LEU 23 - HB3 LYS 78 far 0 95 0 - 6.0-6.3 QD1 LEU 73 - HB3 LYS 78 far 0 100 0 - 7.3-9.8 QD1 LEU 30 - HB3 LYS 78 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 6117 from cnoeabs.peaks (1.77, 4.01, 55.46 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.93: HD3 LYS 78 + HA LEU 79 OK 93 93 100 100 3.7-4.4 5816/3383=66, 376/2.9=61...(11) HB3 GLN 55 - HA LEU 79 far 0 83 0 - 7.3-8.1 HB2 LYS 91 - HA LEU 79 far 0 76 0 - 7.9-30.9 QB ALA 74 - HA LEU 79 far 0 99 0 - 8.2-8.4 HB2 ARG 27 - HA LEU 79 far 0 99 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 6118 from cnoeabs.peaks (2.07, 1.51, 28.78 ppm; 4.34 A increased from 4.09 A): 2 out of 10 assignments used, quality = 0.87: QE MET 21 + HD3 LYS 17 OK 81 93 95 92 2.7-5.1 4443=57, 4442/3.0=42...(8) QE MET 21 + HD2 LYS 17 OK 29 93 35 90 3.0-5.7 4443/1.8=52, 4442/3.0=42...(8) HG2 GLU 22 - HD3 LYS 17 far 5 100 5 - 3.7-8.1 HB2 MET 21 - HD3 LYS 17 far 5 96 5 - 4.7-6.8 HB2 MET 21 - HD2 LYS 17 far 0 96 0 - 5.1-8.1 HG2 GLU 22 - HD2 LYS 17 far 0 100 0 - 5.5-7.7 HB3 GLU 25 - HD3 LYS 17 far 0 71 0 - 6.1-9.3 HB3 GLU 25 - HD2 LYS 17 far 0 71 0 - 6.3-8.3 HA ALA 75 - HD2 LYS 56 far 0 59 0 - 8.8-9.7 HG3 GLU 33 - HD2 LYS 56 far 0 71 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 6119 from cnoeabs.peaks (1.51, 2.07, 36.01 ppm; 5.02 A increased from 4.47 A): 1 out of 7 assignments used, quality = 0.96: HB3 LYS 26 + HG2 GLU 22 OK 96 97 100 99 4.4-4.8 6185/5772=61, ~4459=47...(11) HD3 LYS 17 - HG2 GLU 22 far 10 100 10 - 3.7-8.1 HD2 LYS 17 - HG2 GLU 22 far 10 100 10 - 5.5-7.7 QB ALA 72 - HG2 GLU 22 far 5 92 5 - 5.3-6.4 HB2 LEU 85 - HG2 GLU 22 far 0 100 0 - 7.1-22.9 HB3 LEU 87 - HG2 GLU 22 far 0 73 0 - 9.2-24.8 HG3 ARG 27 - HG2 GLU 22 far 0 97 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 6120 from cnoeabs.peaks (1.49, 1.94, 29.30 ppm; 4.71 A increased from 4.43 A): 2 out of 10 assignments used, quality = 0.84: HD3 LYS 17 + HB3 GLU 22 OK 62 81 90 85 1.9-5.7 3.7/6124=40, 6122/3.0=26...(7) HD2 LYS 17 + HB3 GLU 22 OK 59 81 85 86 3.5-5.5 3.7/6124=40, 6122/3.0=26...(7) HB2 LEU 85 - HB2 GLU 77 far 3 54 5 - 5.1-16.6 HB3 LEU 76 - HB2 GLU 77 far 0 52 0 - 5.7-6.2 QB ALA 72 - HB3 GLU 22 far 0 100 0 - 6.0-7.0 HB3 LEU 76 - HB3 GLU 22 far 0 68 0 - 7.0-7.3 HG LEU 79 - HB2 GLU 77 far 0 77 0 - 7.3-8.1 HB2 LEU 85 - HB3 GLU 22 far 0 71 0 - 7.8-24.7 QB ALA 72 - HB2 GLU 77 far 0 84 0 - 7.9-9.5 HG LEU 12 - HB3 GLU 22 far 0 71 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 6121 from cnoeabs.peaks (1.50, 1.84, 29.30 ppm; 5.60 A increased from 4.98 A): 3 out of 6 assignments used, quality = 0.99: QB ALA 72 + HB2 GLU 22 OK 93 100 95 98 5.2-6.8 4467/73=74, 4363/4144=73...(6) HD3 LYS 17 + HB2 GLU 22 OK 79 93 95 89 3.6-6.6 6120/1.8=48, ~6120=38...(6) HD2 LYS 17 + HB2 GLU 22 OK 66 93 80 89 4.5-6.8 6120/1.8=46, ~6120=40...(5) HB3 LYS 26 - HB2 GLU 22 far 0 76 0 - 6.5-7.5 HB2 LEU 85 - HB2 GLU 22 far 0 87 0 - 9.2-25.3 QB ALA 71 - HB2 GLU 22 far 0 71 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 6122 from cnoeabs.peaks (1.49, 3.89, 59.27 ppm; 5.44 A increased from 4.58 A): 2 out of 6 assignments used, quality = 0.93: HD2 LYS 17 + HA GLU 22 OK 73 81 100 91 3.8-6.0 3.7/6202=46, 6120/3.0=39...(8) HD3 LYS 17 + HA GLU 22 OK 73 81 100 90 2.8-6.0 3.7/6202=46, 6120/3.0=42...(7) QB ALA 72 - HA GLU 22 far 0 100 0 - 6.6-6.8 HB3 LEU 76 - HA GLU 22 far 0 68 0 - 8.1-8.4 HB2 LEU 85 - HA GLU 22 far 0 71 0 - 8.9-26.1 HG LEU 12 - HA GLU 22 far 0 71 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 6123 from cnoeabs.peaks (2.08, 1.72, 34.03 ppm; 4.62 A increased from 4.35 A): 2 out of 9 assignments used, quality = 0.77: QE MET 21 + HB3 LYS 17 OK 69 78 100 88 3.3-4.5 6118/3.7=43, 4442/2.9=40...(9) QE MET 21 + HB2 LYS 17 OK 27 78 40 85 4.5-5.7 6118/3.7=43, 4442/2.9=40...(8) HB2 MET 21 - HB3 LYS 17 far 4 83 5 - 5.0-7.1 HG2 GLU 22 - HB3 LYS 17 far 0 97 0 - 5.3-7.1 HG2 GLU 22 - HB2 LYS 17 far 0 97 0 - 6.0-7.4 HB2 MET 21 - HB2 LYS 17 far 0 83 0 - 6.6-8.8 HG3 GLU 33 - HB3 LYS 31 far 0 58 0 - 6.7-7.9 HB3 GLU 25 - HB3 LYS 17 far 0 89 0 - 7.8-9.1 HB3 GLU 25 - HB2 LYS 17 far 0 89 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 6124 from cnoeabs.peaks (1.93, 1.72, 34.03 ppm; 3.93 A): 2 out of 11 assignments used, quality = 0.76: HB3 GLU 22 + HB3 LYS 17 OK 63 92 95 72 2.9-4.7 581/4314=28, 3.0/6202=25...(6) HB3 GLU 22 + HB2 LYS 17 OK 37 92 65 61 3.6-5.0 ~6202=19, 6120/3.7=19...(6) HG3 GLU 49 - HB3 LYS 31 far 0 74 0 - 7.0-9.4 HG3 PRO 84 - HB2 LYS 17 far 0 81 0 - 7.3-21.1 HB2 GLU 33 - HB3 LYS 31 far 0 62 0 - 7.4-7.6 HB VAL 20 - HB3 LYS 17 far 0 97 0 - 7.9-8.9 HG3 PRO 84 - HB3 LYS 17 far 0 81 0 - 8.2-22.0 QE MET 48 - HB3 LYS 31 far 0 73 0 - 8.3-8.6 HB VAL 20 - HB2 LYS 17 far 0 97 0 - 8.6-9.9 HB2 LEU 76 - HB3 LYS 17 far 0 87 0 - 9.4-11.7 HB2 LEU 76 - HB2 LYS 17 far 0 87 0 - 9.6-11.8 Violated in 1 structures by 0.01 A. Peak 6127 from cnoeabs.peaks (4.24, 4.75, 58.55 ppm; 6.20 A): 2 out of 2 assignments used, quality = 0.95: HA LEU 30 + HA VAL 50 OK 87 87 100 100 5.3-5.6 4580/3.2=83, 3.6/6125=67...(9) HA VAL 52 + HA VAL 50 OK 63 63 100 100 6.5-6.6 ~5131=69, ~5114=52...(11) Violated in 0 structures by 0.00 A. Peak 6128 from cnoeabs.peaks (9.44, 4.75, 58.55 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + HA VAL 50 OK 100 100 100 100 3.8-3.9 6062=100, 143/6061=100...(10) H GLU 49 + HA VAL 50 OK 97 97 100 100 4.8-4.8 ~211=80, ~3963=77...(13) Violated in 0 structures by 0.00 A. Peak 6129 from cnoeabs.peaks (6.81, 4.75, 58.55 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.95: QD TYR 32 + HA VAL 50 OK 95 95 100 100 4.6-4.8 4609/3.0=90, 3.7/6061=86...(18) Violated in 0 structures by 0.00 A. Peak 6130 from cnoeabs.peaks (4.22, 4.27, 60.84 ppm; 3.31 A increased from 2.94 A): 1 out of 2 assignments used, quality = 0.55: HA LEU 30 + HA VAL 52 OK 55 100 100 55 3.1-3.3 4.0/6033=27...(5) HA ASP 53 - HA VAL 52 far 0 89 0 - 4.4-4.4 Violated in 0 structures by 0.00 A. Peak 6131 from cnoeabs.peaks (4.27, 4.22, 54.95 ppm; 2.40 A): 0 out of 5 assignments used, quality = 0.00: HA VAL 52 - HA LEU 30 far 0 100 0 - 3.1-3.3 HA VAL 52 - HA ASP 53 far 0 86 0 - 4.4-4.4 HA ALA 86 - HA LEU 87 far 0 69 0 - 4.4-4.5 HA ALA 89 - HA LEU 87 far 0 63 0 - 5.1-7.9 HA LEU 85 - HA LEU 87 far 0 76 0 - 6.0-7.9 Violated in 20 structures by 0.65 A. Peak 6132 from cnoeabs.peaks (9.16, 4.22, 54.95 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.85: H ASP 53 + HA ASP 53 OK 85 85 100 100 2.3-2.3 2.9=98, 985/233=35...(7) HE ARG 27 - HA ASP 53 poor 7 59 55 21 3.0-4.5 2559/3.0=9, 2555/3.0=8, ~4535=5 H ASP 53 - HA LEU 30 far 0 100 0 - 4.2-4.4 HE ARG 27 - HA LEU 30 far 0 76 0 - 6.8-8.4 HE ARG 27 - HA LEU 87 far 0 59 0 - 7.2-27.6 H VAL 50 - HA LEU 30 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 6134 from cnoeabs.peaks (8.03, 1.81, 36.41 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: H GLN 55 + HG3 GLU 51 OK 90 100 100 90 3.5-3.6 5200/3.9=46, 986/5155=35...(10) H GLN 55 + HG2 GLU 51 OK 90 100 100 90 4.2-4.4 5200/3.9=46, 986/5155=35...(10) Violated in 0 structures by 0.00 A. Peak 6135 from cnoeabs.peaks (7.72, 4.67, 53.21 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: H LYS 91 + HA ASN 90 OK 99 99 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 6137 from cnoeabs.peaks (4.39, 1.62, 26.72 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.98: HA TYR 70 + HG LEU 73 OK 98 98 100 100 2.8-3.3 4207/3185=76...(15) HA PRO 84 - HG LEU 85 far 10 67 15 - 3.0-6.6 HA PRO 84 - HG LEU 87 far 0 73 0 - 5.3-12.7 HA PRO 81 - HG LEU 85 far 0 60 0 - 6.0-13.0 HA ARG 28 - HG LEU 23 far 0 83 0 - 6.3-7.1 HA TYR 70 - HG LEU 87 far 0 94 0 - 6.8-26.4 HA TYR 70 - HG LEU 85 far 0 89 0 - 8.0-25.1 HA PRO 81 - HG LEU 87 far 0 66 0 - 9.2-18.8 HA ARG 28 - HG LEU 85 far 0 76 0 - 10.0-28.3 Violated in 0 structures by 0.00 A. Peak 6138 from cnoeabs.peaks (1.88, 1.67, 42.30 ppm; 4.57 A increased from 4.30 A): 1 out of 5 assignments used, quality = 0.97: HG3 PRO 19 + HB3 LEU 73 OK 97 97 100 100 1.9-4.5 6145/3.1=75, 4375/3.1=67...(16) HB3 MET 11 - HB3 LEU 73 far 0 92 0 - 5.9-10.5 HB2 MET 11 - HB3 LEU 73 far 0 89 0 - 6.7-10.9 HB3 LYS 78 - HB3 LEU 73 far 0 99 0 - 9.0-10.4 HB3 GLN 58 - HB3 LEU 73 far 0 93 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 6139 from cnoeabs.peaks (1.97, 1.67, 42.30 ppm; 5.00 A increased from 4.21 A): 4 out of 9 assignments used, quality = 1.00: HB2 PRO 19 + HB3 LEU 73 OK 99 99 100 100 2.6-4.8 2.3/6138=82, ~6140=55...(22) HG2 PRO 19 + HB3 LEU 73 OK 96 96 100 100 2.7-5.4 1.8/6138=89, ~6145=63...(21) HB3 PRO 19 + HB3 LEU 73 OK 96 96 100 100 2.7-5.0 2.3/6138=82, ~6140=55...(21) HB2 LEU 76 + HB3 LEU 73 OK 67 68 100 98 5.2-5.3 ~4224=56, ~6174=54...(9) HB2 GLU 77 - HB3 LEU 73 far 0 95 0 - 5.7-8.6 HB2 LYS 78 - HB3 LEU 73 far 0 78 0 - 7.8-9.5 HB3 GLU 22 - HB3 LEU 73 far 0 60 0 - 8.7-11.0 HE3 LYS 68 - HB3 LEU 73 far 0 92 0 - 9.6-12.7 HB2 GLN 58 - HB3 LEU 73 far 0 97 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 6140 from cnoeabs.peaks (1.88, 1.75, 42.30 ppm; 5.09 A increased from 4.53 A): 1 out of 4 assignments used, quality = 0.97: HG3 PRO 19 + HB2 LEU 73 OK 97 97 100 100 2.2-4.9 6138/1.8=91, 6145/3.1=84...(15) HB3 MET 11 - HB2 LEU 73 far 0 92 0 - 6.4-10.4 HB2 MET 11 - HB2 LEU 73 far 0 89 0 - 6.9-11.6 HB3 LYS 78 - HB2 LEU 73 far 0 99 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 6141 from cnoeabs.peaks (1.99, 1.75, 42.30 ppm; 4.74 A increased from 4.21 A): 3 out of 6 assignments used, quality = 1.00: HB3 PRO 19 + HB2 LEU 73 OK 100 100 100 100 2.0-4.7 2.3/6140=66, ~6138=56...(21) HB2 PRO 19 + HB2 LEU 73 OK 99 99 100 100 2.9-5.1 2.3/6140=66, ~6138=56...(22) HB2 GLU 77 + HB2 LEU 73 OK 47 65 75 95 4.5-7.5 ~5802=38, ~6103=37...(10) HG2 PRO 19 - HB2 LEU 73 far 7 68 10 - 3.6-6.1 HB2 LYS 78 - HB2 LEU 73 far 0 99 0 - 7.4-9.2 HB3 PRO 81 - HB2 LEU 73 far 0 90 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 6144 from cnoeabs.peaks (1.95, 1.62, 26.72 ppm; 3.63 A): 2 out of 26 assignments used, quality = 0.95: HG2 PRO 19 + HG LEU 73 OK 88 99 90 98 2.9-4.9 ~6145=44, ~6147=44...(19) HB2 PRO 19 + HG LEU 73 OK 58 65 90 98 2.5-4.9 ~6145=37, ~6147=37...(21) HG3 PRO 84 - HG LEU 85 far 5 92 5 - 4.1-9.0 HB2 LEU 76 - HG LEU 85 far 0 90 0 - 4.8-19.2 HB2 LEU 76 - HG LEU 73 far 0 99 0 - 5.1-6.1 HB2 GLU 77 - HG LEU 85 far 0 91 0 - 5.6-17.2 HB3 PRO 81 - HG LEU 85 far 0 77 0 - 6.3-13.0 HB2 PRO 19 - HG LEU 23 far 0 62 0 - 6.5-6.9 HB2 LEU 76 - HG LEU 23 far 0 96 0 - 6.5-6.9 HG3 PRO 84 - HG LEU 87 far 0 97 0 - 6.9-13.8 HB VAL 20 - HG LEU 73 far 0 92 0 - 6.9-8.9 HB2 PRO 19 - HG LEU 85 far 0 55 0 - 7.1-23.7 HB2 GLU 77 - HG LEU 87 far 0 96 0 - 7.3-21.2 HB2 GLU 77 - HG LEU 73 far 0 99 0 - 7.3-8.7 HB3 GLU 22 - HG LEU 23 far 0 94 0 - 7.7-8.1 HB3 GLU 22 - HG LEU 73 far 0 97 0 - 8.1-10.6 HG2 PRO 19 - HG LEU 87 far 0 96 0 - 8.1-24.1 HG2 PRO 19 - HG LEU 85 far 0 90 0 - 8.2-25.6 HG2 PRO 19 - HG LEU 23 far 0 96 0 - 8.3-8.7 HB2 PRO 19 - HG LEU 87 far 0 61 0 - 8.3-22.7 HB3 GLU 22 - HG LEU 85 far 0 88 0 - 8.3-24.1 HB VAL 20 - HG LEU 23 far 0 88 0 - 8.4-8.8 HB3 GLU 22 - HG LEU 87 far 0 93 0 - 8.6-24.6 HB2 LEU 76 - HG LEU 87 far 0 96 0 - 8.7-19.0 HB3 PRO 81 - HG LEU 87 far 0 84 0 - 8.7-20.2 HB2 GLU 51 - HG LEU 23 far 0 88 0 - 9.9-10.5 Violated in 2 structures by 0.07 A. Peak 6145 from cnoeabs.peaks (1.87, 0.78, 24.28 ppm; 3.56 A): 1 out of 12 assignments used, quality = 0.99: HG3 PRO 19 + QD1 LEU 73 OK 99 100 100 99 2.5-3.9 4376=65, 6147/2.1=64...(19) HB2 MET 11 - QD1 LEU 73 poor 16 65 25 - 3.3-7.6 HB3 MET 11 - QD1 LEU 73 far 7 71 10 - 2.9-8.6 HB2 GLU 22 - HG2 LYS 26 far 0 24 0 - 4.8-6.0 HB VAL 66 - QD1 LEU 73 far 0 71 0 - 7.3-8.4 HB3 GLN 58 - QD1 LEU 73 far 0 73 0 - 7.3-9.6 HB3 LYS 78 - QD1 LEU 73 far 0 100 0 - 7.3-9.8 HB2 GLU 22 - QD1 LEU 73 far 0 71 0 - 7.4-9.1 HB3 PRO 84 - HG2 LYS 26 far 0 36 0 - 9.2-18.8 HB3 PRO 84 - QD1 LEU 73 far 0 95 0 - 9.4-18.2 HB2 GLU 49 - QD1 LEU 73 far 0 78 0 - 9.7-12.0 HG3 PRO 19 - HG2 LYS 26 far 0 41 0 - 9.8-10.6 Violated in 2 structures by 0.03 A. Peak 6146 from cnoeabs.peaks (1.97, 0.78, 24.28 ppm; 4.22 A increased from 3.38 A): 3 out of 19 assignments used, quality = 1.00: HG2 PRO 19 + QD1 LEU 73 OK 99 99 100 100 3.6-4.5 1.8/6145=91, ~6147=59...(24) HB2 PRO 19 + QD1 LEU 73 OK 94 95 100 100 4.0-4.5 2.3/6145=83, ~6147=51...(23) HB3 PRO 19 + QD1 LEU 73 OK 89 89 100 100 3.7-4.7 2.3/6145=83, ~6147=51...(21) HB3 GLU 22 - HG2 LYS 26 poor 10 25 40 - 4.6-6.0 HB2 GLU 25 - HG2 LYS 26 poor 9 23 40 - 3.1-6.1 HB2 LEU 76 - QD1 LEU 73 far 0 81 0 - 5.1-5.7 HB2 LEU 76 - HG2 LYS 26 far 0 28 0 - 5.8-7.6 HB2 GLU 77 - QD1 LEU 73 far 0 99 0 - 5.9-7.1 HB2 LYS 78 - QD1 LEU 73 far 0 65 0 - 6.3-8.8 HB VAL 20 - QD1 LEU 73 far 0 60 0 - 6.9-7.6 HB2 GLN 58 - QD1 LEU 73 far 0 99 0 - 7.5-10.0 HB3 PRO 19 - HG2 LYS 26 far 0 32 0 - 7.6-8.5 HB2 PRO 19 - HG2 LYS 26 far 0 36 0 - 7.7-8.4 HB3 GLU 22 - QD1 LEU 73 far 0 73 0 - 8.2-9.7 HG3 PRO 84 - QD1 LEU 73 far 0 87 0 - 8.9-18.4 HE3 LYS 68 - QD1 LEU 73 far 0 83 0 - 9.2-10.9 HG3 PRO 84 - HG2 LYS 26 far 0 31 0 - 9.3-18.5 HB3 PRO 81 - QD1 LEU 73 far 0 100 0 - 9.7-11.7 HG2 PRO 19 - HG2 LYS 26 far 0 40 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 6147 from cnoeabs.peaks (1.86, 0.84, 24.71 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.97: HG3 PRO 19 + QD2 LEU 73 OK 97 98 100 99 2.0-4.1 6145/2.1=66, 4375=62...(18) HB2 GLU 22 - QD2 LEU 73 far 0 90 0 - 5.3-8.0 HB3 LYS 78 - QD2 LEU 73 far 0 96 0 - 7.0-8.8 HB3 PRO 84 - QD2 LEU 73 far 0 100 0 - 7.9-15.8 HB VAL 66 - QD2 LEU 73 far 0 90 0 - 9.5-10.4 HG2 PRO 81 - QD2 LEU 73 far 0 100 0 - 10.0-10.9 Violated in 2 structures by 0.05 A. Peak 6148 from cnoeabs.peaks (1.96, 0.84, 24.71 ppm; 3.33 A): 4 out of 11 assignments used, quality = 1.00: HG2 PRO 19 + QD2 LEU 73 OK 88 100 90 98 3.4-5.3 1.8/6147=63, ~6145=37...(18) HB2 PRO 19 + QD2 LEU 73 OK 76 87 90 97 2.8-4.5 2.3/6147=56, ~6145=31...(20) HB3 PRO 19 + QD2 LEU 73 OK 75 78 100 96 1.8-3.9 2.3/6147=56, ~6145=31...(19) HB2 LEU 76 + QD2 LEU 73 OK 72 90 100 79 3.1-3.6 4222/3167=43...(6) HB2 GLU 77 - QD2 LEU 73 far 0 100 0 - 4.3-6.3 HB3 GLU 22 - QD2 LEU 73 far 0 85 0 - 6.1-8.7 HB VAL 20 - QD2 LEU 73 far 0 73 0 - 6.8-8.7 HG3 PRO 84 - QD2 LEU 73 far 0 95 0 - 7.1-16.0 HB3 PRO 81 - QD2 LEU 73 far 0 99 0 - 8.0-10.1 HB2 GLN 58 - QD2 LEU 73 far 0 100 0 - 9.6-11.4 HE3 LYS 68 - QD2 LEU 73 far 0 71 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 6149 from cnoeabs.peaks (8.78, 0.66, 22.70 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: H ASN 18 + QD2 LEU 12 OK 100 100 100 100 1.9-4.8 3.0/4258=86, 4318=72...(9) Violated in 0 structures by 0.00 A. Peak 6151 from cnoeabs.peaks (0.83, 4.33, 60.93 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 73 + HA THR 13 OK 93 100 100 94 1.9-3.3 5714=74, 2.1/4284=44...(7) QD2 LEU 85 - HA THR 13 far 5 100 5 - 2.0-18.9 QD2 LEU 87 - HA THR 13 far 0 98 0 - 4.2-20.9 Violated in 0 structures by 0.00 A. Peak 6152 from cnoeabs.peaks (0.77, 4.33, 60.93 ppm; 4.54 A increased from 3.82 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HA THR 13 OK 100 100 100 100 3.4-5.0 2.1/6151=94, 2.1/4284=75...(7) QD1 LEU 12 + HA THR 13 OK 25 63 40 98 4.0-6.6 3.1/4283=44, ~3802=42...(13) QD1 LEU 23 - HA THR 13 far 0 93 0 - 8.1-9.7 HG2 LYS 26 - HA THR 13 far 0 68 0 - 9.4-11.5 QG1 VAL 20 - HA THR 13 far 0 63 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 6153 from cnoeabs.peaks (2.08, 1.10, 21.44 ppm; 5.16 A increased from 4.85 A): 1 out of 7 assignments used, quality = 0.96: HG2 GLU 22 + QG2 THR 13 OK 96 96 100 100 4.4-5.0 4463=96, 1.8/4460=83...(7) QE MET 21 - QG2 THR 13 poor 14 76 55 33 5.2-6.7 6123/6028=25, 6123/6028=9 HB3 GLU 77 - QG2 THR 13 far 5 96 5 - 5.7-8.8 HB2 MET 21 - QG2 THR 13 far 0 81 0 - 6.8-8.7 HA ALA 75 - QG2 THR 13 far 0 65 0 - 7.6-10.3 HB3 GLU 25 - QG2 THR 13 far 0 90 0 - 8.6-10.0 QE MET 21 - QG1 VAL 66 far 0 54 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 6154 from cnoeabs.peaks (3.86, 1.94, 31.44 ppm; 5.54 A): 1 out of 1 assignment used, quality = 0.97: HA ALA 69 + HB VAL 20 OK 97 97 100 100 3.3-3.6 4404/2.1=100, ~5582=84...(9) Violated in 0 structures by 0.00 A. Peak 6155 from cnoeabs.peaks (8.78, 2.06, 17.06 ppm; 6.20 A): 1 out of 1 assignment used, quality = 1.00: H ASN 18 + QE MET 21 OK 100 100 100 100 2.6-4.7 4319=100, 5.7/4326=61...(13) Violated in 0 structures by 0.00 A. Peak 6156 from cnoeabs.peaks (7.27, 3.93, 57.73 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LYS 26 + HA LEU 23 OK 100 100 100 100 3.0-3.2 4526=100, 90/1035=57...(13) H LYS 26 - HA LEU 73 far 0 80 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 6158 from cnoeabs.peaks (8.20, 3.94, 58.16 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 79 + HA LEU 76 OK 100 100 100 100 4.0-4.2 379/5882=81, 369/1097=61...(9) Violated in 0 structures by 0.00 A. Peak 6159 from cnoeabs.peaks (1.31, 3.93, 57.73 ppm; 4.55 A increased from 4.28 A): 1 out of 7 assignments used, quality = 1.00: HB2 LYS 26 + HA LEU 23 OK 100 100 100 100 4.0-4.3 4521=78, 2.9/3190=74...(12) QB ALA 86 - HA LEU 73 far 0 45 0 - 7.4-18.7 QB ALA 86 - HA LEU 23 far 0 65 0 - 8.1-20.7 HB VAL 50 - HA LEU 73 far 0 74 0 - 8.6-8.9 HB VAL 50 - HA LEU 23 far 0 97 0 - 8.8-9.4 HB2 LYS 26 - HA LEU 73 far 0 79 0 - 9.2-9.8 HB3 LYS 68 - HA LEU 73 far 0 58 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 6160 from cnoeabs.peaks (1.50, 3.93, 57.73 ppm; 3.63 A): 2 out of 14 assignments used, quality = 0.95: QB ALA 72 + HA LEU 73 OK 77 80 100 97 3.8-3.8 342/3.0=64, 4.5=51...(13) HB3 LYS 26 + HA LEU 23 OK 77 78 100 99 2.5-2.9 2.9/3190=54, 1.8/6159=49...(14) QB ALA 72 - HA LEU 23 far 0 100 0 - 4.6-4.8 HG3 ARG 27 - HA LEU 23 far 0 78 0 - 6.5-6.9 QB ALA 71 - HA LEU 73 far 0 52 0 - 6.7-6.7 HB2 LEU 85 - HA LEU 73 far 0 65 0 - 6.7-21.6 HD3 LYS 17 - HA LEU 23 far 0 95 0 - 6.9-10.7 HG LEU 79 - HA LEU 23 far 0 81 0 - 7.9-8.3 HB3 LYS 26 - HA LEU 73 far 0 56 0 - 8.1-9.0 HG LEU 79 - HA LEU 73 far 0 58 0 - 8.3-8.4 HD2 LYS 17 - HA LEU 23 far 0 95 0 - 8.5-10.6 HB2 LEU 85 - HA LEU 23 far 0 89 0 - 8.7-22.9 QB ALA 71 - HA LEU 23 far 0 73 0 - 9.1-9.3 HD3 LYS 17 - HA LEU 73 far 0 71 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 6161 from cnoeabs.peaks (2.11, 1.21, 23.98 ppm; 5.38 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLU 22 + HG3 LYS 26 OK 99 99 100 100 3.0-4.5 4459=98, 4462/6114=77...(10) HB3 GLU 25 + HG3 LYS 26 OK 50 90 60 92 4.5-6.8 4.6/608=74, 4.1/4502=49 HG3 GLU 22 - HG2 LYS 14 far 0 98 0 - 6.4-11.6 Violated in 0 structures by 0.00 A. Peak 6162 from cnoeabs.peaks (2.07, 0.75, 23.98 ppm; 6.17 A): 3 out of 10 assignments used, quality = 1.00: HG2 GLU 22 + HG2 LYS 26 OK 100 100 100 100 2.3-3.1 6119/2.9=90, ~4459=80...(13) HB3 GLU 25 + HG2 LYS 26 OK 58 71 85 96 4.5-6.9 4.6/607=88, 4506=38...(4) HB3 GLU 77 + QD1 LEU 73 OK 33 41 80 100 5.4-6.9 3.0/5802=87, 3.0/5804=56...(8) HA ALA 75 - QD1 LEU 73 far 3 31 10 - 5.9-8.5 HB2 MET 21 - HG2 LYS 26 far 0 96 0 - 8.0-9.7 QE MET 21 - QD1 LEU 73 far 0 35 0 - 8.1-9.8 HG2 GLU 22 - QD1 LEU 73 far 0 41 0 - 8.2-9.3 QE MET 21 - HG2 LYS 26 far 0 93 0 - 8.3-10.1 HA ALA 75 - HG2 LYS 26 far 0 87 0 - 8.9-10.6 HB3 GLU 77 - HG2 LYS 26 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 6163 from cnoeabs.peaks (2.26, 1.23, 26.82 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLN 58 + HG13 ILE 35 OK 97 97 100 100 2.1-3.5 5285/2.1=97, 5282/1.8=94...(28) Violated in 0 structures by 0.00 A. Peak 6164 from cnoeabs.peaks (2.40, 1.23, 26.82 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLN 58 + HG13 ILE 35 OK 99 99 100 100 3.4-5.0 4742/2.1=99, 5278/1.8=95...(29) Violated in 0 structures by 0.00 A. Peak 6165 from cnoeabs.peaks (2.25, 1.14, 26.82 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.78: HG3 GLN 58 + HG12 ILE 35 OK 78 78 100 100 1.9-3.4 4743/2.1=100...(28) HE2 LYS 68 - HG12 ILE 35 far 0 65 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 6166 from cnoeabs.peaks (3.76, 1.42, 27.58 ppm; 6.20 A): 0 out of 2 assignments used, quality = 0.00: HA2 GLY 40 - HD2 LYS 44 lone 2 99 60 3 3.9-8.3 HB2 SER 36 - HD2 LYS 44 far 0 100 0 - 9.7-10.7 Violated in 15 structures by 0.42 A. Peak 6167 from cnoeabs.peaks (0.83, 1.32, 27.31 ppm; 5.69 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 47 + HG3 ARG 45 OK 99 99 100 100 2.8-4.5 4840/1.8=99, 6011/3.0=47...(4) QG1 VAL 47 + HG3 ARG 45 OK 64 95 70 97 5.3-7.1 ~4840=91, ~6011=39...(4) QG2 ILE 35 - HG3 ARG 45 far 0 97 0 - 8.4-10.3 QG2 VAL 47 - HD3 LYS 44 far 0 46 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 6168 from cnoeabs.peaks (1.87, 0.82, 20.93 ppm; 3.21 A): 2 out of 10 assignments used, quality = 0.98: HB ILE 35 + QG1 VAL 47 OK 95 99 100 95 2.3-2.7 2120=48, 3.2/4837=37...(14) HB3 GLN 58 + QG1 VAL 47 OK 64 73 100 88 2.8-3.0 5287=42, 2.9/5270=33...(9) HB ILE 35 - QG2 VAL 47 far 0 54 0 - 3.9-4.1 HB3 GLN 58 - QG2 VAL 47 far 0 34 0 - 5.1-5.3 HB3 GLU 37 - QG2 VAL 47 far 0 54 0 - 5.4-5.9 HB2 GLU 49 - QG1 VAL 47 far 0 78 0 - 5.4-5.7 HB3 GLU 37 - QG1 VAL 47 far 0 99 0 - 6.7-7.1 HB VAL 66 - QG2 VAL 47 far 0 33 0 - 7.2-7.9 HB VAL 66 - QG1 VAL 47 far 0 71 0 - 7.8-8.5 HB2 GLU 49 - QG2 VAL 47 far 0 37 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 6169 from cnoeabs.peaks (1.85, 0.84, 20.61 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.89: HB ILE 35 + QG2 VAL 47 OK 82 85 100 96 3.9-4.1 2120/2.1=36, ~4841=31...(14) HB ILE 35 + QG1 VAL 47 OK 40 41 100 97 2.3-2.7 3.0/4841=55, 2120=36...(14) HB3 GLU 37 - QG2 VAL 47 far 0 99 0 - 5.4-5.9 HB2 GLU 49 - QG1 VAL 47 far 0 52 0 - 5.4-5.7 HB3 GLU 37 - QG1 VAL 47 far 0 54 0 - 6.7-7.1 HB VAL 66 - QG2 VAL 47 far 0 96 0 - 7.2-7.9 HB VAL 66 - QG1 VAL 47 far 0 50 0 - 7.8-8.5 HB2 GLU 49 - QG2 VAL 47 far 0 98 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 6170 from cnoeabs.peaks (8.88, 1.84, 31.97 ppm; 5.59 A): 1 out of 4 assignments used, quality = 0.98: H SER 62 + HB VAL 66 OK 98 98 100 100 1.9-2.2 280/5392=89, 5388/2.1=84...(4) H SER 62 - HB2 LYS 44 poor 10 35 60 49 5.8-7.3 ~6081=48 H SER 62 - HB2 GLU 37 far 0 55 0 - 9.5-12.2 H SER 62 - HB3 GLU 37 far 0 74 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 6171 from cnoeabs.peaks (1.26, 1.81, 26.77 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 23 + HG LEU 76 OK 100 100 100 100 2.0-2.4 4477=100, 5773/2.1=91...(13) HB2 LEU 79 - HG LEU 76 far 0 99 0 - 6.0-6.3 HG3 LYS 17 - HG LEU 76 far 0 96 0 - 8.7-12.7 HG2 LYS 17 - HG LEU 76 far 0 83 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 6172 from cnoeabs.peaks (0.76, 1.95, 41.92 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.66: QD1 LEU 23 + HB2 LEU 76 OK 66 68 100 97 3.7-3.9 5808/4077=36...(12) QD1 LEU 73 - HB2 LEU 76 far 0 93 0 - 5.1-5.7 HG2 LYS 26 - HB2 LEU 76 far 0 93 0 - 5.8-7.6 QD1 LEU 79 - HB2 LEU 76 far 0 71 0 - 7.1-7.3 QD1 LEU 30 - HB2 LEU 76 far 0 99 0 - 7.2-7.5 QD2 LEU 79 - HB2 LEU 76 far 0 76 0 - 7.3-7.5 QD1 LEU 12 - HB2 LEU 76 far 0 90 0 - 8.4-11.0 QG1 VAL 20 - HB2 LEU 76 far 0 90 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 6173 from cnoeabs.peaks (0.84, 1.95, 41.92 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 73 + HB2 LEU 76 OK 94 100 100 94 3.1-3.6 3167/4222=74...(6) QB ALA 75 + HB2 LEU 76 OK 64 68 100 95 4.4-4.6 3.6/869=62, 2.9/5775=32...(10) QD2 LEU 85 - HB2 LEU 76 far 0 99 0 - 5.4-16.8 QD2 LEU 30 - HB2 LEU 76 far 0 68 0 - 7.5-8.6 HD2 LYS 26 - HB2 LEU 76 far 0 99 0 - 8.2-9.0 QD2 LEU 87 - HB2 LEU 76 far 0 100 0 - 8.3-17.3 Violated in 0 structures by 0.00 A. Peak 6174 from cnoeabs.peaks (0.84, 1.46, 41.92 ppm; 4.44 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 73 + HB3 LEU 76 OK 87 100 100 87 4.1-4.8 3167/4224=65...(4) QD2 LEU 85 - HB3 LEU 76 far 0 100 0 - 5.6-15.9 HD2 LYS 26 - HB3 LEU 76 far 0 97 0 - 6.7-7.8 QD2 LEU 87 - HB3 LEU 76 far 0 100 0 - 9.2-16.7 Violated in 2 structures by 0.04 A. Peak 6175 from cnoeabs.peaks (9.17, 0.74, 26.10 ppm; 5.89 A): 1 out of 2 assignments used, quality = 0.95: H ASP 53 + QD1 LEU 79 OK 95 95 100 100 4.5-4.9 4.3/5132=97, 4.4/5117=88...(10) H VAL 50 - QD1 LEU 79 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 6176 from cnoeabs.peaks (9.14, 0.78, 21.77 ppm; 6.20 A increased from 5.89 A): 2 out of 3 assignments used, quality = 0.94: HE ARG 27 + QD2 LEU 79 OK 83 99 100 84 5.5-6.7 5997/5873=48, ~4554=37...(5) H ASP 53 + QD2 LEU 79 OK 63 97 65 100 6.6-7.0 5134/2.1=95, 4.1/5851=82...(5) H VAL 50 - QD2 LEU 79 far 0 85 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 6177 from cnoeabs.peaks (1.39, 0.74, 26.10 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.54: HG2 ARG 27 + QD1 LEU 79 OK 54 60 100 90 4.1-4.6 5130/5132=64...(5) HD3 LYS 56 - QD1 LEU 79 far 0 100 0 - 8.0-9.7 HB3 LYS 56 - QD1 LEU 79 far 0 97 0 - 8.6-9.2 Violated in 1 structures by 0.00 A. Peak 6178 from cnoeabs.peaks (8.80, 1.53, 28.78 ppm; 5.63 A increased from 5.01 A): 4 out of 4 assignments used, quality = 1.00: H PHE 57 + HD2 LYS 56 OK 100 100 100 100 4.8-5.5 3991/2615=87, 251/3.0=87...(11) H GLY 54 + HD2 LYS 56 OK 82 89 100 93 4.5-6.0 986/5167=57...(9) H ASN 18 + HD3 LYS 17 OK 62 64 100 97 3.3-6.1 43/5.1=68, 3824/3.0=41...(8) H ASN 18 + HD2 LYS 17 OK 25 64 40 97 4.0-6.8 43/5.1=68, 3824/3.0=41...(8) Violated in 0 structures by 0.00 A. Peak 6180 from cnoeabs.peaks (8.49, 1.51, 32.59 ppm; 5.64 A): 1 out of 1 assignment used, quality = 0.75: H THR 38 + HB2 ARG 45 OK 75 99 100 75 3.9-5.7 688/4789=36, 4782/2.9=34...(5) Violated in 2 structures by 0.00 A. Peak 6185 from cnoeabs.peaks (1.52, 0.71, 23.37 ppm; 3.64 A): 1 out of 9 assignments used, quality = 0.92: HB3 LYS 26 + QD2 LEU 76 OK 92 100 100 92 2.6-3.0 2.9/6114=56, ~6115=26...(11) QB ALA 72 - QD2 LEU 76 far 0 57 0 - 4.3-4.9 HG3 ARG 27 - QD2 LEU 76 far 0 100 0 - 5.5-6.3 HD3 LYS 17 - QD2 LEU 76 far 0 93 0 - 5.8-9.5 HB2 LEU 85 - QD2 LEU 76 far 0 97 0 - 6.2-16.7 HG LEU 30 - QD2 LEU 76 far 0 89 0 - 7.2-7.7 HD2 LYS 17 - QD2 LEU 76 far 0 93 0 - 7.3-9.2 QB ALA 71 - QD2 LEU 76 far 0 100 0 - 8.0-8.3 HB3 LEU 87 - QD2 LEU 76 far 0 98 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 6186 from cnoeabs.peaks (4.00, 1.38, 17.66 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.73: HD2 PRO 19 + QB ALA 69 OK 73 73 100 100 2.2-3.6 1.8/6188=88, 2.3/5574=82...(16) HA PRO 19 - QB ALA 69 far 0 96 0 - 5.2-5.5 HA3 GLY 16 - QB ALA 69 far 0 65 0 - 6.9-10.1 HB3 SER 62 - QB ALA 69 far 0 97 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 6188 from cnoeabs.peaks (3.77, 1.38, 17.66 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.82: HD3 PRO 19 + QB ALA 69 OK 82 83 100 99 2.3-3.7 2.3/5574=68, 1.8/6186=60...(15) HA ALA 67 - QB ALA 69 far 0 60 0 - 5.0-5.0 Violated in 1 structures by 0.00 A. Peak 6190 from cnoeabs.peaks (7.60, 3.87, 55.25 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 20 + HA ALA 69 OK 100 100 100 100 2.7-2.9 570/4404=91, 4386=83...(9) HD21 ASN 63 - HA ALA 69 far 0 96 0 - 9.0-12.0 H LYS 17 - HA ALA 69 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 6191 from cnoeabs.peaks (1.94, 0.70, 26.14 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.99: QE MET 48 + HG3 LYS 64 OK 99 99 100 100 3.4-3.8 4869=99, 4870/1.8=75...(16) HB VAL 47 - HG3 LYS 64 far 0 99 0 - 7.4-8.4 HB2 GLU 33 - HG3 LYS 64 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 6192 from cnoeabs.peaks (2.26, 0.82, 20.93 ppm; 5.06 A): 2 out of 2 assignments used, quality = 0.95: HG3 GLN 58 + QG1 VAL 47 OK 92 92 100 100 2.8-3.3 1.8/6193=93, 2.9/5287=86...(12) HG3 GLN 58 + QG2 VAL 47 OK 41 46 90 97 5.5-6.0 ~6193=67, ~5287=59...(7) Violated in 0 structures by 0.00 A. Peak 6193 from cnoeabs.peaks (2.39, 0.82, 20.93 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 58 + QG1 VAL 47 OK 99 100 100 100 4.3-4.4 2.9/5287=73...(13) HG2 GLN 58 - QG2 VAL 47 far 0 55 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 6194 from cnoeabs.peaks (8.55, 2.55, 41.46 ppm; 5.23 A): 1 out of 1 assignment used, quality = 0.91: H GLY 61 + HB3 PHE 46 OK 91 93 100 98 3.7-4.1 5492/6084=68...(7) Violated in 0 structures by 0.00 A. Peak 6195 from cnoeabs.peaks (4.81, 1.06, 26.57 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 37 + QD2 LEU 34 OK 100 100 100 100 4.4-4.8 3.0/4678=92, 6196/2.1=74...(11) Violated in 0 structures by 0.00 A. Peak 6196 from cnoeabs.peaks (4.80, 1.22, 25.00 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.92: HA GLU 37 + QD1 LEU 34 OK 92 92 100 100 3.4-3.6 3.0/4680=93, 6195/2.1=72...(15) Violated in 0 structures by 0.00 A. Peak 6200 from cnoeabs.peaks (0.95, 0.90, 41.58 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.77: QG2 VAL 52 + HB3 LEU 30 OK 77 92 100 84 2.5-3.8 5131/4582=47, ~4587=21...(9) QG1 VAL 52 - HB3 LEU 30 far 0 97 0 - 4.3-5.3 Violated in 1 structures by 0.01 A. Peak 6201 from cnoeabs.peaks (6.66, 0.91, 26.04 ppm; 4.68 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + QD2 LEU 23 OK 100 100 100 100 3.0-3.6 5698/4478=77...(12) Violated in 0 structures by 0.00 A. Peak 6202 from cnoeabs.peaks (1.71, 3.89, 59.27 ppm; 5.38 A increased from 5.06 A): 2 out of 3 assignments used, quality = 0.96: HB3 LYS 17 + HA GLU 22 OK 94 99 100 94 4.2-5.4 4314/3.0=59, 6124/3.0=57...(6) HB2 LYS 17 + HA GLU 22 OK 36 99 40 91 5.1-6.6 ~4314=44, ~6124=43...(6) HB3 ARG 27 - HA GLU 22 far 0 90 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 6203 from cnoeabs.peaks (7.52, 0.73, 22.47 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H ALA 69 + QG2 VAL 20 OK 100 100 100 100 2.8-2.9 5581=94, 3.0/4404=75...(22) H ASN 63 - QG2 VAL 20 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 6204 from cnoeabs.peaks (8.18, 0.77, 26.77 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.87: H ARG 27 + QD1 LEU 30 OK 87 87 100 100 2.8-3.2 102/2.1=83, 4.0/4584=77...(12) H LEU 79 - QD1 LEU 30 far 0 87 0 - 8.1-8.8 H LYS 56 - QD1 LEU 30 far 0 65 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 6205 from cnoeabs.peaks (8.18, 0.87, 22.29 ppm; 5.34 A): 1 out of 3 assignments used, quality = 0.81: H ARG 27 + QD2 LEU 30 OK 81 81 100 100 3.9-4.2 6204/2.1=80, 4.0/4545=71...(10) H LEU 79 - QD2 LEU 30 far 0 92 0 - 7.4-8.1 H LYS 56 - QD2 LEU 30 far 0 73 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 6206 from cnoeabs.peaks (1.09, 0.88, 26.00 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.86: QG2 THR 13 + QD1 LEU 76 OK 86 92 100 93 1.8-3.4 4280=46, 4364/6048=39...(13) HG3 LYS 14 - QD1 LEU 76 far 0 97 0 - 5.2-9.7 QG1 VAL 66 - QD1 LEU 76 far 0 60 0 - 8.8-9.1 Violated in 3 structures by 0.01 A. Peak 6207 from cnoeabs.peaks (1.09, 0.71, 23.37 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 13 + QD2 LEU 76 OK 99 99 100 100 3.5-4.8 6206/2.1=96...(7) HG3 LYS 14 - QD2 LEU 76 far 0 100 0 - 6.3-10.8 Violated in 0 structures by 0.00 A. Peak 4525 from aronoe.peaks (4.58, 7.00, 119.73 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.2-4.3 1104=99, 1102/4.0=33...(4) HA LEU 12 - HD2 HIS 10 far 0 71 0 - 4.8-9.2 Violated in 3 structures by 0.00 A. Peak 4526 from aronoe.peaks (3.06, 7.00, 119.73 ppm; 4.12 A increased from 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 HB3 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4527 from aronoe.peaks (3.06, 7.00, 119.73 ppm; 4.12 A increased from 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 HB2 HIS 10 + HD2 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4528 from aronoe.peaks (7.00, 7.00, 119.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 10 + HD2 HIS 10 OK 100 100 - 100 Peak 4532 from aronoe.peaks (4.72, 7.16, 119.63 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.60: * HA HIS 15 + HD2 HIS 15 OK 60 100 100 60 2.2-4.1 1307=59 Violated in 3 structures by 0.03 A. Peak 4533 from aronoe.peaks (3.33, 7.16, 119.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 15 + HD2 HIS 15 OK 100 100 100 100 2.7-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 4534 from aronoe.peaks (2.96, 7.16, 119.63 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 15 + HD2 HIS 15 OK 100 100 100 100 2.9-4.0 4.0=100 HE2 LYS 91 - HD2 HIS 15 far 5 100 5 - 4.1-36.0 HE3 LYS 91 - HD2 HIS 15 far 5 100 5 - 4.5-34.9 Violated in 0 structures by 0.00 A. Peak 4535 from aronoe.peaks (7.16, 7.16, 119.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 15 + HD2 HIS 15 OK 100 100 - 100 Peak 4539 from aronoe.peaks (4.93, 6.82, 132.71 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.96: * HA TYR 32 + QD TYR 32 OK 96 96 100 100 3.0-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 4540 from aronoe.peaks (2.51, 6.82, 132.71 ppm; 3.21 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + QD TYR 32 OK 100 100 100 100 2.4-2.5 2.5=100 HG2 MET 48 - QD TYR 32 far 0 90 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 4541 from aronoe.peaks (2.86, 6.82, 132.71 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: * HB3 TYR 32 + QD TYR 32 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 ASN 24 - QD TYR 32 far 0 100 0 - 5.5-6.3 HE2 LYS 65 - QD TYR 32 far 0 71 0 - 7.6-11.5 HB3 ASN 18 - QD TYR 32 far 0 100 0 - 8.6-9.7 HE3 LYS 65 - QD TYR 32 far 0 60 0 - 8.6-12.2 HB2 ASN 18 - QD TYR 32 far 0 100 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 4542 from aronoe.peaks (6.82, 6.82, 132.71 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 32 + QD TYR 32 OK 100 100 - 100 Peak 4543 from aronoe.peaks (6.66, 6.82, 132.71 ppm; 2.78 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + QD TYR 32 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4544 from aronoe.peaks (6.82, 6.66, 117.47 ppm; 2.77 A): 1 out of 2 assignments used, quality = 1.00: * QD TYR 32 + QE TYR 32 OK 100 100 100 100 2.2-2.2 2.2=100 QE TYR 70 - QE TYR 32 far 0 88 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4545 from aronoe.peaks (6.66, 6.66, 117.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + QE TYR 32 OK 100 100 - 100 Peak 4546 from aronoe.peaks (4.63, 7.09, 119.56 ppm; 4.96 A increased from 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HA HIS 42 + HD2 HIS 42 OK 100 100 100 100 4.0-4.8 4.6=100 HA ASP 43 + HD2 HIS 42 OK 42 65 75 87 4.2-6.1 3.0/4628=71, 3.0/4629=53 HA THR 38 - HD2 HIS 42 far 0 83 0 - 7.0-14.0 HA ASN 63 - HD2 HIS 42 far 0 97 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 4547 from aronoe.peaks (3.11, 7.09, 119.56 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 42 + HD2 HIS 42 OK 100 100 100 100 2.7-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 4548 from aronoe.peaks (3.20, 7.09, 119.56 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 42 + HD2 HIS 42 OK 100 100 100 100 2.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4549 from aronoe.peaks (7.09, 7.09, 119.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 42 + HD2 HIS 42 OK 100 100 - 100 Peak 4553 from aronoe.peaks (5.16, 7.01, 131.21 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 46 + QD PHE 46 OK 100 100 100 100 2.9-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 4554 from aronoe.peaks (2.59, 7.01, 131.21 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 46 + QD PHE 46 OK 100 100 100 100 2.3-2.3 2.4=100 HB2 ASP 43 - QD PHE 46 far 0 98 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 4555 from aronoe.peaks (2.55, 7.01, 131.21 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 46 + QD PHE 46 OK 100 100 100 100 2.5-2.7 2.4=100 HG2 MET 48 - QD PHE 46 far 0 80 0 - 5.3-6.4 HB2 ASP 43 - QD PHE 46 far 0 60 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 4556 from aronoe.peaks (7.01, 7.01, 131.21 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 46 + QD PHE 46 OK 100 100 - 100 Peak 4557 from aronoe.peaks (7.34, 7.01, 131.21 ppm; 2.94 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 46 + QD PHE 46 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 46 - QD PHE 46 far 0 73 0 - 3.8-3.8 QD TYR 70 - QD PHE 46 far 0 93 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 4558 from aronoe.peaks (7.32, 7.01, 131.21 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.75: QE PHE 46 + QD PHE 46 OK 75 75 100 100 2.2-2.2 2.2=100 ! HZ PHE 46 - QD PHE 46 far 0 100 0 - 3.8-3.8 QD TYR 70 - QD PHE 46 far 0 97 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 4559 from aronoe.peaks (7.01, 7.34, 131.20 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 46 + QE PHE 46 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4560 from aronoe.peaks (7.34, 7.34, 131.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 46 + QE PHE 46 OK 100 100 - 100 Peak 4561 from aronoe.peaks (7.32, 7.34, 131.20 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QE PHE 46 + QE PHE 46 OK 76 76 - 100 Reference assignment not found: HZ PHE 46 - QE PHE 46 Peak 4562 from aronoe.peaks (7.01, 7.32, 129.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 46 + HZ PHE 46 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 4563 from aronoe.peaks (7.34, 7.32, 129.90 ppm; diagonal): 1 out of 1 assignment used, quality = 0.73: HZ PHE 46 + HZ PHE 46 OK 73 73 - 100 Reference assignment not found: QE PHE 46 - HZ PHE 46 Peak 4564 from aronoe.peaks (7.32, 7.32, 129.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 46 + HZ PHE 46 OK 100 100 - 100 Peak 4565 from aronoe.peaks (4.66, 7.16, 132.47 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: * HA PHE 57 + QD PHE 57 OK 100 100 100 100 2.8-3.0 3.7=100 HA LYS 56 + QD PHE 57 OK 95 99 100 96 3.4-3.9 3991/773=62...(13) HA ASN 90 - QD PHE 57 far 0 92 0 - 6.8-28.3 HA ASN 24 - QD PHE 57 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4566 from aronoe.peaks (3.17, 7.16, 132.47 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 57 + QD PHE 57 OK 100 100 100 100 2.3-2.4 2.5=100 HD2 ARG 27 - QD PHE 57 far 0 85 0 - 8.6-9.3 HB2 PHE 80 - QD PHE 57 far 0 95 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 4567 from aronoe.peaks (2.80, 7.16, 132.47 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 57 + QD PHE 57 OK 100 100 100 100 2.3-2.4 2.5=100 HE2 LYS 56 - QD PHE 57 far 0 96 0 - 6.8-7.8 HB3 ASP 53 - QD PHE 57 far 0 81 0 - 7.0-7.7 HE3 LYS 56 - QD PHE 57 far 0 99 0 - 7.1-8.1 HB2 ASN 90 - QD PHE 57 far 0 63 0 - 8.7-28.4 Violated in 0 structures by 0.00 A. Peak 4568 from aronoe.peaks (7.16, 7.16, 132.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 57 + QD PHE 57 OK 100 100 - 100 Peak 4569 from aronoe.peaks (7.21, 7.16, 132.47 ppm; 2.58 A): 1 out of 3 assignments used, quality = 1.00: * QE PHE 57 + QD PHE 57 OK 100 100 100 100 2.2-2.2 2.2=100 H LYS 78 - QD PHE 57 far 0 98 0 - 5.3-5.9 QD PHE 80 - QD PHE 57 far 0 100 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 4570 from aronoe.peaks (6.93, 7.16, 132.47 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 57 + QD PHE 57 OK 100 100 100 100 3.8-3.8 3.8=100 HZ PHE 80 - QD PHE 57 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 4571 from aronoe.peaks (7.16, 7.21, 131.28 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: * QD PHE 57 + QE PHE 57 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4572 from aronoe.peaks (7.21, 7.21, 131.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 57 + QE PHE 57 OK 100 100 - 100 Peak 4573 from aronoe.peaks (6.93, 7.21, 131.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 57 + QE PHE 57 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 80 - QE PHE 57 far 0 99 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 4574 from aronoe.peaks (7.16, 6.93, 127.99 ppm; 3.86 A increased from 3.25 A): 1 out of 2 assignments used, quality = 1.00: * QD PHE 57 + HZ PHE 57 OK 100 100 100 100 3.8-3.8 3.8=100 QD PHE 57 - HZ PHE 80 far 0 82 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 4575 from aronoe.peaks (7.21, 6.93, 127.99 ppm; 2.79 A): 1 out of 6 assignments used, quality = 1.00: * QE PHE 57 + HZ PHE 57 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 80 - HZ PHE 80 far 0 80 0 - 3.8-3.8 H LYS 78 - HZ PHE 57 far 0 98 0 - 5.4-5.7 QE PHE 57 - HZ PHE 80 far 0 81 0 - 7.8-8.1 QD PHE 80 - HZ PHE 57 far 0 100 0 - 7.9-8.3 H LYS 78 - HZ PHE 80 far 0 77 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 4576 from aronoe.peaks (6.93, 6.93, 127.99 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 57 + HZ PHE 57 OK 100 100 - 100 HZ PHE 80 + HZ PHE 80 OK 80 80 - 100 Peak 4577 from aronoe.peaks (4.40, 7.33, 132.80 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + QD TYR 70 OK 100 100 100 100 2.0-2.4 3124=97, 3.0/847=49...(18) Violated in 0 structures by 0.00 A. Peak 4578 from aronoe.peaks (2.98, 7.33, 132.80 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB2 TYR 70 + QD TYR 70 OK 100 100 100 100 2.3-2.3 2.5=100 HE2 LYS 91 - QD TYR 70 far 0 85 0 - 7.2-33.9 HD2 ARG 45 - QD TYR 70 far 0 57 0 - 7.3-9.9 HD3 ARG 45 - QD TYR 70 far 0 57 0 - 7.3-11.0 HE3 LYS 91 - QD TYR 70 far 0 85 0 - 8.2-34.9 Violated in 0 structures by 0.00 A. Peak 4579 from aronoe.peaks (3.32, 7.33, 132.80 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + QD TYR 70 OK 100 100 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 4580 from aronoe.peaks (7.33, 7.33, 132.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QD TYR 70 OK 100 100 - 100 Peak 4581 from aronoe.peaks (6.80, 7.33, 132.80 ppm; 2.51 A): 1 out of 2 assignments used, quality = 1.00: * QE TYR 70 + QD TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 32 - QD TYR 70 far 0 89 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 4582 from aronoe.peaks (7.33, 6.80, 117.89 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4583 from aronoe.peaks (6.80, 6.80, 117.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 70 + QE TYR 70 OK 100 100 - 100 Peak 4584 from aronoe.peaks (5.05, 7.20, 132.98 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 80 + QD PHE 80 OK 100 100 100 100 2.2-2.4 3424=100, 3.0/4713=45...(14) Violated in 0 structures by 0.00 A. Peak 4585 from aronoe.peaks (3.17, 7.20, 132.98 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.98: * HB2 PHE 80 + QD PHE 80 OK 98 98 100 100 2.3-2.3 2.5=100 HD3 PRO 81 + QD PHE 80 OK 23 94 30 80 3.8-4.1 3.8/3424=40, 5907=25...(7) HD2 ARG 27 - QD PHE 80 far 0 92 0 - 7.5-8.2 HD2 ARG 28 - QD PHE 80 far 0 99 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 4586 from aronoe.peaks (2.91, 7.20, 132.98 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 80 + QD PHE 80 OK 100 100 100 100 2.7-2.7 2.5=100 HE3 LYS 14 - QD PHE 80 far 0 100 0 - 7.3-14.9 HB2 ASP 53 - QD PHE 80 far 0 94 0 - 7.4-8.1 HE2 LYS 14 - QD PHE 80 far 0 100 0 - 7.8-14.5 Violated in 0 structures by 0.00 A. Peak 4587 from aronoe.peaks (7.20, 7.20, 132.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 80 + QD PHE 80 OK 100 100 - 100 Peak 4588 from aronoe.peaks (7.03, 7.20, 132.98 ppm; 2.68 A): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + QD PHE 80 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 4589 from aronoe.peaks (6.93, 7.20, 132.98 ppm; 3.85 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 80 + QD PHE 80 OK 100 100 100 100 3.8-3.8 3.8=100 HZ PHE 57 - QD PHE 80 far 0 100 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 4590 from aronoe.peaks (7.20, 7.03, 130.38 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * QD PHE 80 + QE PHE 80 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 57 - QE PHE 80 far 0 97 0 - 7.0-7.3 H LYS 78 - QE PHE 80 far 0 100 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 4591 from aronoe.peaks (7.03, 7.03, 130.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 80 + QE PHE 80 OK 100 100 - 100 Peak 4592 from aronoe.peaks (6.93, 7.03, 130.38 ppm; 2.64 A): 1 out of 2 assignments used, quality = 1.00: * HZ PHE 80 + QE PHE 80 OK 100 100 100 100 2.2-2.2 2.2=100 HZ PHE 57 - QE PHE 80 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 4593 from aronoe.peaks (7.20, 6.93, 128.25 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.77: QE PHE 57 + HZ PHE 57 OK 77 77 100 100 2.2-2.2 2.2=100 ! QD PHE 80 - HZ PHE 80 far 0 100 0 - 3.8-3.8 H LYS 78 - HZ PHE 57 far 0 82 0 - 5.4-5.7 QE PHE 57 - HZ PHE 80 far 0 97 0 - 7.8-8.1 QD PHE 80 - HZ PHE 57 far 0 82 0 - 7.9-8.3 H LYS 78 - HZ PHE 80 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 4594 from aronoe.peaks (7.03, 6.93, 128.25 ppm; 2.81 A): 1 out of 2 assignments used, quality = 1.00: * QE PHE 80 + HZ PHE 80 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 80 - HZ PHE 57 far 0 82 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 4595 from aronoe.peaks (6.93, 6.93, 128.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HZ PHE 80 + HZ PHE 80 OK 100 100 - 100 HZ PHE 57 + HZ PHE 57 OK 81 81 - 100 Peak 4596 from aronoe.peaks (8.67, 6.82, 132.71 ppm; 3.25 A): 1 out of 1 assignment used, quality = 0.99: H TYR 32 + QD TYR 32 OK 99 99 100 100 2.4-2.9 654=99, 651/2.5=52...(13) Violated in 0 structures by 0.00 A. Peak 4597 from aronoe.peaks (8.35, 6.82, 132.71 ppm; 5.44 A): 1 out of 2 assignments used, quality = 1.00: H ALA 72 + QD TYR 32 OK 100 100 100 100 4.7-4.9 5688/2.2=99, 5687=99...(14) H TYR 70 - QD TYR 32 far 0 97 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 4598 from aronoe.peaks (9.44, 6.82, 132.71 ppm; 4.89 A increased from 4.34 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + QD TYR 32 OK 100 100 100 100 4.5-4.7 4.6=100 H GLU 49 + QD TYR 32 OK 99 99 100 100 4.5-4.7 205/4606=74, 209/4925=68...(11) Violated in 0 structures by 0.00 A. Peak 4599 from aronoe.peaks (8.35, 6.66, 117.47 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: H ALA 72 + QE TYR 32 OK 100 100 100 100 3.2-3.6 5688=97, 2.9/5698=64...(14) H TYR 70 - QE TYR 32 far 0 90 0 - 6.0-6.5 H ARG 28 - QE TYR 32 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 4600 from aronoe.peaks (8.68, 6.66, 117.47 ppm; 4.95 A increased from 4.40 A): 1 out of 1 assignment used, quality = 1.00: H TYR 32 + QE TYR 32 OK 100 100 100 100 4.6-5.0 654/2.2=100, 653=99...(7) Violated in 2 structures by 0.00 A. Peak 4601 from aronoe.peaks (9.13, 6.66, 117.47 ppm; 4.19 A): 0 out of 1 assignment used, quality = 0.00: H ASP 53 - QE TYR 32 far 0 68 0 - 9.2-9.3 Violated in 20 structures by 5.09 A. Peak 4603 from aronoe.peaks (4.60, 6.82, 132.71 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: HA LYS 31 + QD TYR 32 OK 100 100 100 100 3.1-3.6 4598=92, 133/654=85...(9) HA ASN 24 - QD TYR 32 far 0 65 0 - 5.9-6.7 Violated in 0 structures by 0.00 A. Peak 4604 from aronoe.peaks (3.53, 6.82, 132.71 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: HA LYS 68 + QD TYR 32 OK 99 99 100 100 2.7-3.2 5518=99, 4615/2.2=63...(22) Violated in 0 structures by 0.00 A. Peak 4605 from aronoe.peaks (1.95, 6.82, 132.71 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.83: QE MET 48 + QD TYR 32 OK 83 83 100 100 3.8-4.0 4925=74, 4884/2.5=61...(18) HB VAL 20 - QD TYR 32 far 0 95 0 - 5.9-6.2 HG3 GLU 49 - QD TYR 32 far 0 73 0 - 6.9-7.3 HG2 PRO 19 - QD TYR 32 far 0 98 0 - 7.0-7.4 HB2 PRO 19 - QD TYR 32 far 0 60 0 - 7.3-7.7 HB2 GLU 33 - QD TYR 32 far 0 99 0 - 7.5-7.6 HB2 GLU 51 - QD TYR 32 far 0 89 0 - 8.5-8.7 HB2 GLN 58 - QD TYR 32 far 0 97 0 - 9.5-9.7 HB2 LEU 76 - QD TYR 32 far 0 100 0 - 10.0-10.6 Violated in 3 structures by 0.00 A. Peak 4606 from aronoe.peaks (1.79, 6.82, 132.71 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB2 MET 48 + QD TYR 32 OK 100 100 100 100 3.7-4.0 2446/4925=55, 4907=52...(15) HB2 LYS 31 - QD TYR 32 far 0 99 0 - 5.3-5.9 HB3 GLU 33 - QD TYR 32 far 0 83 0 - 6.6-6.8 QE MET 11 - QD TYR 32 far 0 68 0 - 7.6-9.8 QB ALA 74 - QD TYR 32 far 0 85 0 - 7.8-8.1 HG LEU 76 - QD TYR 32 far 0 95 0 - 8.7-9.4 HG2 GLU 51 - QD TYR 32 far 0 95 0 - 9.1-9.3 HB2 ARG 27 - QD TYR 32 far 0 85 0 - 9.3-9.8 HB2 LYS 65 - QD TYR 32 far 0 99 0 - 9.3-9.7 HG3 GLU 51 - QD TYR 32 far 0 93 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4607 from aronoe.peaks (1.67, 6.82, 132.71 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.92: HB2 LEU 30 + QD TYR 32 OK 86 87 100 99 4.3-5.0 4619/2.2=79...(10) HD3 LYS 31 + QD TYR 32 OK 42 100 50 85 4.4-7.3 4.9/4603=52, 3.6/4597=33...(5) HB3 LYS 31 - QD TYR 32 far 0 65 0 - 5.3-5.9 HD2 LYS 31 - QD TYR 32 far 0 100 0 - 5.4-7.3 HB3 GLU 51 - QD TYR 32 far 0 97 0 - 7.7-7.8 HB3 LEU 73 - QD TYR 32 far 0 100 0 - 8.4-9.2 HB3 ARG 27 - QD TYR 32 far 0 71 0 - 8.9-9.5 HG3 ARG 28 - QD TYR 32 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 4608 from aronoe.peaks (1.52, 6.82, 132.71 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 71 + QD TYR 32 OK 100 100 100 100 3.3-3.5 5637=81, 5638/2.2=62...(17) QB ALA 72 + QD TYR 32 OK 73 73 100 99 3.8-4.2 5698/2.2=47, 4.2/5637=37...(15) HG LEU 30 - QD TYR 32 far 0 76 0 - 6.5-6.9 HD3 LYS 64 - QD TYR 32 far 0 99 0 - 6.6-9.3 HG LEU 34 - QD TYR 32 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 4609 from aronoe.peaks (1.32, 6.82, 132.71 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB VAL 50 + QD TYR 32 OK 100 100 100 100 3.2-3.4 5030=75, 2.1/4613=53...(18) HG3 LYS 31 - QD TYR 32 far 0 68 0 - 5.1-6.4 QB ALA 60 - QD TYR 32 far 0 90 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 4610 from aronoe.peaks (1.22, 6.82, 132.71 ppm; 4.22 A): 2 out of 4 assignments used, quality = 1.00: HD2 LYS 68 + QD TYR 32 OK 100 100 100 100 4.0-4.2 3.0/4611=71, 3.0/5567=63...(45) HD3 LYS 68 + QD TYR 32 OK 80 100 80 100 4.7-4.9 3.0/4611=71, 3.0/5567=63...(45) QD1 LEU 34 - QD TYR 32 far 0 99 0 - 7.3-7.6 HG13 ILE 35 - QD TYR 32 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 4611 from aronoe.peaks (0.79, 6.82, 132.71 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.96: HG3 LYS 68 + QD TYR 32 OK 96 96 100 100 2.1-3.0 5527=54, 1.8/5525=46...(34) QD1 LEU 30 - QD TYR 32 far 0 81 0 - 4.6-5.0 QD1 LEU 23 - QD TYR 32 far 0 100 0 - 6.8-7.2 QD1 LEU 73 - QD TYR 32 far 0 92 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 4612 from aronoe.peaks (0.70, 6.82, 132.71 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 50 + QD TYR 32 OK 99 99 100 100 4.2-4.4 2.1/4609=76, 5036/2.2=70...(18) QG2 VAL 20 + QD TYR 32 OK 70 71 100 99 3.1-3.4 ~4408=41, 2.1/4407=38...(19) HG3 LYS 64 - QD TYR 32 far 0 100 0 - 8.2-9.0 QD2 LEU 76 - QD TYR 32 far 0 97 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 4613 from aronoe.peaks (0.24, 6.82, 132.71 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.87: QG2 VAL 50 + QD TYR 32 OK 87 87 100 100 3.3-3.5 2.1/4609=83, 5047=75...(23) Violated in 0 structures by 0.00 A. Peak 4614 from aronoe.peaks (3.96, 6.66, 117.47 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 72 + QE TYR 32 OK 99 99 100 100 3.5-3.9 2.1/5698=85, 5690=80...(13) HA ALA 71 - QE TYR 32 far 0 97 0 - 5.9-6.2 HA LEU 23 - QE TYR 32 far 0 70 0 - 6.4-6.9 HA GLU 25 - QE TYR 32 far 0 90 0 - 8.0-8.7 HA LEU 76 - QE TYR 32 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 4615 from aronoe.peaks (3.54, 6.66, 117.47 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 68 + QE TYR 32 OK 100 100 100 100 3.8-4.3 5519=96, 5518/2.2=79...(18) Violated in 0 structures by 0.00 A. Peak 4616 from aronoe.peaks (2.85, 6.66, 117.47 ppm; 4.64 A): 2 out of 7 assignments used, quality = 1.00: HB3 TYR 32 + QE TYR 32 OK 100 100 100 100 4.4-4.4 4.4=100 HB3 ASN 24 + QE TYR 32 OK 23 100 100 23 3.5-4.2 4394/4408=20, 5561/5568=2 HB3 ASN 18 - QE TYR 32 far 0 99 0 - 7.2-8.2 HB2 ASN 18 - QE TYR 32 far 0 100 0 - 7.2-9.4 HE2 LYS 65 - QE TYR 32 far 0 68 0 - 8.5-12.4 HE2 LYS 17 - QE TYR 32 far 0 98 0 - 8.9-14.0 HE3 LYS 65 - QE TYR 32 far 0 57 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 4617 from aronoe.peaks (2.51, 6.66, 117.47 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.99: HB2 TYR 32 + QE TYR 32 OK 99 99 100 100 4.4-4.4 4.4=100 HG2 MET 48 - QE TYR 32 far 0 75 0 - 6.3-6.5 Violated in 1 structures by 0.00 A. Peak 4618 from aronoe.peaks (1.96, 6.66, 117.47 ppm; 5.20 A increased from 4.62 A): 4 out of 10 assignments used, quality = 1.00: HG2 PRO 19 + QE TYR 32 OK 90 100 100 91 5.3-5.6 4380/5698=70...(5) HB2 PRO 19 + QE TYR 32 OK 77 84 100 92 5.1-5.6 5679/4614=49...(6) HB VAL 20 + QE TYR 32 OK 75 75 100 100 4.7-5.0 2.1/4408=97, 2.1/4410=90...(8) HE3 LYS 68 + QE TYR 32 OK 68 68 100 100 3.7-5.2 1.8/5570=79, ~5569=66...(19) HB3 PRO 19 - QE TYR 32 far 0 75 0 - 6.8-7.3 HB2 LEU 76 - QE TYR 32 far 0 91 0 - 7.9-8.7 HB3 GLU 22 - QE TYR 32 far 0 86 0 - 8.3-9.3 HB2 GLU 51 - QE TYR 32 far 0 99 0 - 9.0-9.2 HB2 GLU 33 - QE TYR 32 far 0 86 0 - 9.5-9.6 HB2 GLN 58 - QE TYR 32 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 4619 from aronoe.peaks (1.68, 6.66, 117.47 ppm; 4.21 A): 1 out of 9 assignments used, quality = 0.94: HB2 LEU 30 + QE TYR 32 OK 94 98 100 95 3.4-4.1 4581/4625=48...(6) HD3 LYS 31 - QE TYR 32 far 0 97 0 - 6.4-8.6 HB3 LYS 31 - QE TYR 32 far 0 88 0 - 6.6-7.0 HB3 LEU 73 - QE TYR 32 far 0 95 0 - 6.7-7.8 HD2 LYS 31 - QE TYR 32 far 0 95 0 - 7.3-8.8 HB3 ARG 27 - QE TYR 32 far 0 91 0 - 7.5-7.9 HB3 GLU 51 - QE TYR 32 far 0 100 0 - 8.1-8.3 HG3 ARG 28 - QE TYR 32 far 0 80 0 - 8.6-11.8 HG2 ARG 28 - QE TYR 32 far 0 75 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 4620 from aronoe.peaks (1.51, 6.66, 117.47 ppm; 3.20 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 71 + QE TYR 32 OK 96 98 100 98 3.4-3.7 5638=57, 5637/2.2=47...(12) QB ALA 72 + QE TYR 32 OK 83 84 100 99 1.9-2.2 5698=54, 2.9/5688=42...(17) HG LEU 30 - QE TYR 32 far 0 62 0 - 5.1-5.5 HB3 LYS 26 - QE TYR 32 far 0 99 0 - 8.1-8.8 HD3 LYS 64 - QE TYR 32 far 0 95 0 - 8.3-11.0 HG3 ARG 27 - QE TYR 32 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 4621 from aronoe.peaks (1.32, 6.66, 117.47 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 50 + QE TYR 32 OK 100 100 100 100 3.3-3.6 4609/2.2=72, 5031=69...(17) HB3 LYS 68 + QE TYR 32 OK 53 62 85 100 3.5-4.4 3.0/4615=45...(23) HG3 LYS 31 - QE TYR 32 far 0 80 0 - 6.7-7.8 HB2 LYS 26 - QE TYR 32 far 0 95 0 - 9.7-10.3 QB ALA 60 - QE TYR 32 far 0 96 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 4622 from aronoe.peaks (1.23, 6.66, 117.47 ppm; 5.60 A increased from 4.48 A): 3 out of 8 assignments used, quality = 1.00: HD2 LYS 68 + QE TYR 32 OK 100 100 100 100 5.7-6.0 3.0/5570=75, 3.0/5528=70...(27) HD3 LYS 68 + QE TYR 32 OK 65 100 65 100 6.0-6.4 3.0/5570=75, 3.0/5528=70...(27) HB3 LEU 23 + QE TYR 32 OK 56 57 100 98 5.2-5.7 3.1/6201=83...(6) HG3 LYS 26 - QE TYR 32 far 0 73 0 - 8.1-9.3 QD1 LEU 34 - QE TYR 32 far 0 94 0 - 8.9-9.2 HG2 LYS 17 - QE TYR 32 far 0 98 0 - 9.5-12.9 HG13 ILE 35 - QE TYR 32 far 0 100 0 - 9.5-9.8 QG2 THR 83 - QE TYR 32 far 0 88 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 4623 from aronoe.peaks (0.90, 6.66, 117.47 ppm; 3.73 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 23 + QE TYR 32 OK 95 96 100 99 3.0-3.6 4478/5698=51, 6201=49...(12) HB3 LEU 30 + QE TYR 32 OK 94 100 100 94 3.4-4.3 1.8/4619=61...(7) QD1 LEU 76 - QE TYR 32 far 0 80 0 - 5.6-6.1 HD3 LYS 26 - QE TYR 32 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 4624 from aronoe.peaks (0.72, 6.66, 117.47 ppm; 3.24 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 20 + QE TYR 32 OK 98 99 100 98 2.3-2.7 2.1/4408=50...(18) QG1 VAL 20 + QE TYR 32 OK 75 80 100 94 3.2-3.5 4408=48, 2.1/4410=36...(16) QG1 VAL 50 + QE TYR 32 OK 62 62 100 99 3.4-3.7 2.1/4625=46, 2.1/5031=42...(17) QD2 LEU 76 - QE TYR 32 far 0 98 0 - 6.7-7.4 HG2 LYS 26 - QE TYR 32 far 0 75 0 - 8.3-9.5 QD1 LEU 79 - QE TYR 32 far 0 95 0 - 8.6-9.0 QD1 LEU 12 - QE TYR 32 far 0 80 0 - 8.7-11.3 HG3 LYS 64 - QE TYR 32 far 0 84 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 4625 from aronoe.peaks (0.24, 6.66, 117.47 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.86: QG2 VAL 50 + QE TYR 32 OK 86 86 100 100 3.1-3.2 5048=76, 2.1/5036=75...(20) Violated in 0 structures by 0.00 A. Peak 4626 from aronoe.peaks (1.63, 7.16, 119.63 ppm; 4.72 A): 2 out of 9 assignments used, quality = 0.90: HB3 LYS 14 + HD2 HIS 15 OK 77 87 100 89 2.0-5.2 3.0/4627=63, 3.0/4298=41...(4) HB2 LYS 14 + HD2 HIS 15 OK 54 87 70 89 2.3-6.5 3.0/4627=63, 3.0/4298=41...(4) HD2 LYS 91 - HD2 HIS 15 far 5 98 5 - 4.8-33.7 HG LEU 87 - HD2 HIS 15 far 4 85 5 - 4.4-21.9 HB2 LEU 87 - HD2 HIS 15 far 0 57 0 - 5.4-23.4 HG LEU 85 - HD2 HIS 15 far 0 73 0 - 5.7-20.5 HB2 LEU 12 - HD2 HIS 15 far 0 57 0 - 5.9-10.4 HD3 LYS 91 - HD2 HIS 15 far 0 99 0 - 6.3-34.9 HG LEU 73 - HD2 HIS 15 far 0 97 0 - 8.7-14.1 Violated in 2 structures by 0.00 A. Peak 4627 from aronoe.peaks (1.12, 7.16, 119.63 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.65: HG3 LYS 14 + HD2 HIS 15 OK 65 83 100 79 2.1-4.7 1.8/4298=49, 3.0/4626=41 QG2 THR 13 - HD2 HIS 15 far 5 90 5 - 4.0-8.6 Violated in 0 structures by 0.00 A. Peak 4628 from aronoe.peaks (2.42, 7.09, 119.56 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.72: HB3 ASP 43 + HD2 HIS 42 OK 72 90 100 79 2.6-4.7 1.8/4629=53, 4792=46 Violated in 0 structures by 0.00 A. Peak 4629 from aronoe.peaks (2.56, 7.09, 119.56 ppm; 5.80 A): 1 out of 2 assignments used, quality = 0.77: HB2 ASP 43 + HD2 HIS 42 OK 77 78 100 99 2.6-5.8 1.8/4628=98, 3.0/2230=25 HB3 PHE 46 - HD2 HIS 42 far 0 99 0 - 8.3-14.7 Violated in 2 structures by 0.00 A. Peak 4630 from aronoe.peaks (4.63, 7.01, 131.21 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.99: HA ASN 63 + QD PHE 46 OK 99 99 100 100 2.1-2.8 5406=93, 5407/2.2=83...(8) HA THR 38 - QD PHE 46 far 0 91 0 - 5.8-6.5 HA ASP 43 - QD PHE 46 far 0 78 0 - 6.8-8.1 HA HIS 42 - QD PHE 46 far 0 99 0 - 8.7-11.7 HA GLU 33 - QD PHE 46 far 0 99 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 4631 from aronoe.peaks (4.63, 7.34, 131.20 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: HA ASN 63 + QE PHE 46 OK 100 100 100 100 3.1-3.7 5407=99, 5406/2.2=82...(9) HA THR 38 - QE PHE 46 poor 18 92 20 - 4.8-5.8 HA ASP 43 - QE PHE 46 far 0 78 0 - 6.9-8.0 HA HIS 42 - QE PHE 46 far 0 100 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 4632 from aronoe.peaks (4.64, 7.32, 129.90 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.79: HA ASN 63 + HZ PHE 46 OK 79 81 100 98 4.6-4.8 5407/2.2=78, 5406/3.8=60...(7) HA HIS 42 - HZ PHE 46 far 0 97 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 4633 from aronoe.peaks (1.82, 7.01, 131.21 ppm; 4.30 A): 2 out of 3 assignments used, quality = 0.99: HB2 GLU 37 + QD PHE 46 OK 94 97 100 97 2.2-4.7 3.0/4742=54, 4818/3.7=45...(14) HB2 LYS 44 + QD PHE 46 OK 86 96 100 90 2.6-4.7 ~4798=39, ~4797=25...(9) HB VAL 66 - QD PHE 46 far 0 88 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 4634 from aronoe.peaks (1.20, 7.01, 131.21 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 34 + QD PHE 46 OK 91 91 100 100 2.6-3.1 4690=92, 4672/2.4=64...(16) HG3 LYS 44 - QD PHE 46 far 7 73 10 - 3.7-5.5 HG2 ARG 45 - QD PHE 46 far 0 60 0 - 4.8-6.3 HD3 LYS 68 - QD PHE 46 far 0 70 0 - 6.4-8.0 HD2 LYS 68 - QD PHE 46 far 0 73 0 - 7.2-8.3 HG13 ILE 35 - QD PHE 46 far 0 62 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 4635 from aronoe.peaks (1.06, 7.01, 131.21 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + QD PHE 46 OK 100 100 100 100 3.7-4.1 4686=99, 2.1/4690=96...(16) QG2 THR 38 - QD PHE 46 lone 7 82 55 15 3.7-6.1 4789/4742=12, 3.2/4805=1 QG2 VAL 66 - QD PHE 46 far 0 86 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 4636 from aronoe.peaks (2.56, 7.34, 131.20 ppm; 4.67 A): 2 out of 3 assignments used, quality = 0.98: HB3 PHE 46 + QE PHE 46 OK 93 93 100 100 4.4-4.5 4.4=100 HB2 PHE 46 + QE PHE 46 OK 76 76 100 100 4.4-4.4 4.4=100 HB2 ASP 43 - QE PHE 46 far 0 92 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 4637 from aronoe.peaks (1.81, 7.34, 131.20 ppm; 4.75 A): 3 out of 5 assignments used, quality = 1.00: HB2 LYS 44 + QE PHE 46 OK 99 100 100 99 2.0-4.5 2.9/4798=70, 2.9/4797=47...(12) HB2 GLU 37 + QE PHE 46 OK 97 100 100 98 2.1-4.6 ~4742=42, 3.0/4639=38...(15) HG3 GLU 37 + QE PHE 46 OK 74 76 100 98 2.0-5.0 ~4742=55, 1.8/4639=46...(15) HB2 LYS 65 - QE PHE 46 far 0 76 0 - 7.7-8.5 HB2 MET 48 - QE PHE 46 far 0 89 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 4638 from aronoe.peaks (1.19, 7.34, 131.20 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.98: HG3 LYS 44 + QE PHE 46 OK 96 96 100 100 3.0-3.6 4798=89, 4645/2.2=55...(18) QD1 LEU 34 + QE PHE 46 OK 65 65 100 100 4.0-4.2 4634/2.2=77, 2.1/4685=75...(15) HG2 ARG 45 - QE PHE 46 far 0 89 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 4639 from aronoe.peaks (1.52, 7.34, 131.20 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.97: HG2 GLU 37 + QE PHE 46 OK 90 93 100 96 2.5-4.9 4642/2.2=38, 4742/2.2=34...(13) HB3 LYS 44 + QE PHE 46 OK 70 71 100 99 1.9-4.4 2.9/4798=68, 2.9/4797=44...(14) HD3 LYS 64 - QE PHE 46 poor 20 99 20 - 4.5-5.8 HB2 ARG 45 - QE PHE 46 far 0 99 0 - 5.3-6.6 HG LEU 34 - QE PHE 46 far 0 100 0 - 6.4-6.8 QB ALA 71 - QE PHE 46 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 4640 from aronoe.peaks (2.73, 7.32, 129.90 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.77: HE3 LYS 44 + HZ PHE 46 OK 77 78 100 99 2.2-4.6 3.0/4643=65, 3.0/4644=60...(10) HE3 LYS 64 - HZ PHE 46 far 5 99 5 - 4.9-9.1 HE2 LYS 64 - HZ PHE 46 far 0 98 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 4641 from aronoe.peaks (2.55, 7.32, 129.90 ppm; 5.94 A increased from 4.75 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 46 + HZ PHE 46 OK 100 100 100 100 5.8-5.8 5.8=100 HB2 ASP 43 - HZ PHE 46 far 0 63 0 - 9.2-11.6 HG2 MET 48 - HZ PHE 46 far 0 78 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4642 from aronoe.peaks (1.52, 7.32, 129.90 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.89: HG2 GLU 37 + HZ PHE 46 OK 73 93 90 87 2.8-6.5 4639/2.2=44, 4742/3.8=28...(9) HB3 LYS 44 + HZ PHE 46 OK 60 71 85 100 4.2-6.5 3.7/4643=62, 2.9/4645=60...(14) HD3 LYS 64 - HZ PHE 46 far 0 99 0 - 6.5-8.0 HB2 ARG 45 - HZ PHE 46 far 0 99 0 - 7.5-8.8 HG LEU 34 - HZ PHE 46 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4643 from aronoe.peaks (1.40, 7.32, 129.90 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.80: HD2 LYS 44 + HZ PHE 46 OK 80 81 100 100 2.7-3.7 1.8/4644=71, 3.0/4640=64...(14) QB ALA 67 - HZ PHE 46 far 0 60 0 - 7.2-7.6 HB3 LEU 34 - HZ PHE 46 far 0 78 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 4644 from aronoe.peaks (1.30, 7.32, 129.90 ppm; 4.91 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.99: HD3 LYS 44 + HZ PHE 46 OK 99 99 100 100 3.7-5.0 1.8/4643=87, 3.0/4640=72...(14) HG3 ARG 45 - HZ PHE 46 far 0 85 0 - 8.3-10.1 QB ALA 60 - HZ PHE 46 far 0 97 0 - 9.5-9.8 Violated in 2 structures by 0.01 A. Peak 4645 from aronoe.peaks (1.18, 7.32, 129.90 ppm; 5.21 A increased from 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 44 + HZ PHE 46 OK 100 100 100 100 4.9-5.0 4798/2.2=93, 3.0/4643=79...(14) HG2 ARG 45 - HZ PHE 46 far 0 98 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 4646 from aronoe.peaks (8.63, 7.01, 131.21 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: H VAL 47 + QD PHE 46 OK 100 100 100 100 3.8-4.2 4.8=100 Violated in 0 structures by 0.00 A. Peak 4647 from aronoe.peaks (9.02, 7.01, 131.21 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 4648 from aronoe.peaks (8.63, 7.16, 132.47 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: H GLN 58 + QD PHE 57 OK 99 99 100 100 4.2-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 4649 from aronoe.peaks (8.80, 7.16, 132.47 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H PHE 57 + QD PHE 57 OK 100 100 100 100 2.5-2.9 773=100, 256/2.5=77...(18) H GLY 54 - QD PHE 57 far 0 92 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 4650 from aronoe.peaks (9.39, 7.16, 132.47 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.96: H VAL 52 + QD PHE 57 OK 96 96 100 100 2.9-3.2 4652/2.2=70, 4.0/4671=63...(13) Violated in 0 structures by 0.00 A. Peak 4651 from aronoe.peaks (8.20, 7.21, 131.28 ppm; 5.06 A increased from 4.76 A): 2 out of 3 assignments used, quality = 1.00: H LYS 56 + QE PHE 57 OK 100 100 100 100 4.9-5.1 242/5189=73, 240/5199=69...(12) H LEU 79 + QE PHE 57 OK 99 99 100 100 4.4-4.9 5853/2.2=85, 372/4660=85...(14) HE21 GLN 58 - QE PHE 57 far 0 93 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 4652 from aronoe.peaks (9.38, 7.21, 131.28 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: H VAL 52 + QE PHE 57 OK 100 100 100 100 2.9-3.1 740/5100=68, 4650/2.2=65...(12) Violated in 0 structures by 0.00 A. Peak 4653 from aronoe.peaks (6.59, 7.16, 132.47 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 4654 from aronoe.peaks (3.17, 7.21, 131.28 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 57 + QE PHE 57 OK 98 98 100 100 4.4-4.4 4.4=100 HD2 ARG 27 - QE PHE 57 far 0 97 0 - 7.5-8.3 HB2 PHE 80 - QE PHE 57 far 0 100 0 - 8.4-8.7 HD3 PRO 81 - QE PHE 57 far 0 86 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 4655 from aronoe.peaks (2.16, 6.93, 127.99 ppm; 4.68 A increased from 4.16 A): 2 out of 3 assignments used, quality = 1.00: HB VAL 52 + HZ PHE 57 OK 100 100 100 100 4.4-4.8 5100/2.2=96, 6089/3.8=64...(14) HG2 GLN 55 + HZ PHE 57 OK 99 99 100 100 4.2-4.7 1.8/5192=71, 2.9/5185=64...(13) HB VAL 52 - HZ PHE 80 far 0 82 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 4656 from aronoe.peaks (4.25, 7.21, 131.28 ppm; 5.19 A increased from 4.89 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 78 + QE PHE 57 OK 100 100 100 100 4.7-5.6 3.0/4660=91, 3.7/4662=83...(13) HA VAL 52 + QE PHE 57 OK 90 90 100 100 4.9-5.1 3.0/4658=93, 5097=88...(16) HA ASP 53 - QE PHE 57 far 0 86 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 4657 from aronoe.peaks (2.81, 7.21, 131.28 ppm; 4.85 A): 2 out of 5 assignments used, quality = 1.00: HB3 PHE 57 + QE PHE 57 OK 100 100 100 100 4.4-4.4 4.4=100 HB3 ASP 53 + QE PHE 57 OK 40 77 60 87 5.1-5.7 5142/5866=58...(4) HE2 LYS 56 - QE PHE 57 far 0 96 0 - 6.8-8.2 HE3 LYS 56 - QE PHE 57 far 0 99 0 - 7.0-8.4 HB2 ASN 90 - QE PHE 57 far 0 65 0 - 8.7-28.3 Violated in 0 structures by 0.00 A. Peak 4658 from aronoe.peaks (2.15, 7.21, 131.28 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 52 + QE PHE 57 OK 99 99 100 100 2.2-2.6 5100=98, 2.1/4664=59...(16) HG2 GLN 55 - QE PHE 57 far 0 96 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 4659 from aronoe.peaks (2.02, 7.21, 131.28 ppm; 3.33 A): 3 out of 7 assignments used, quality = 0.99: HB2 GLN 55 + QE PHE 57 OK 92 93 100 100 2.0-2.2 5186=54, 1.8/5189=48...(22) HB2 LYS 78 + QE PHE 57 OK 59 59 100 99 2.5-3.4 1.8/4660=60, 2.8/3317=51...(18) HA ALA 75 + QE PHE 57 OK 58 59 100 98 2.9-3.1 2.1/4665=45, ~5741=33...(17) HG3 GLN 55 - QE PHE 57 far 0 91 0 - 4.3-4.5 HG2 GLU 49 - QE PHE 57 far 0 99 0 - 7.4-8.2 HB2 LEU 23 - QE PHE 57 far 0 99 0 - 8.6-9.1 HB3 GLU 49 - QE PHE 57 far 0 99 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 4660 from aronoe.peaks (1.87, 7.21, 131.28 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 78 + QE PHE 57 OK 100 100 100 100 2.6-3.6 4675/2.2=63, 2.8/3317=62...(18) HB2 GLU 49 - QE PHE 57 far 0 67 0 - 9.3-9.7 HB3 GLN 58 - QE PHE 57 far 0 82 0 - 9.4-9.5 Violated in 0 structures by 0.00 A. Peak 4661 from aronoe.peaks (1.76, 7.21, 131.28 ppm; 3.62 A): 3 out of 7 assignments used, quality = 1.00: QB ALA 74 + QE PHE 57 OK 94 97 100 97 3.4-4.0 5730/2.2=74, 5721/4.4=38...(9) HB3 GLN 55 + QE PHE 57 OK 89 90 100 100 2.5-3.2 1.8/5186=62, 5189=59...(20) HD3 LYS 78 + QE PHE 57 OK 60 86 70 100 3.1-4.3 2.9/3317=57, 3347=49...(18) HB2 LYS 91 - QE PHE 57 far 0 65 0 - 5.1-31.0 HB2 ARG 27 - QE PHE 57 far 0 97 0 - 7.1-7.8 HB2 LEU 73 - QE PHE 57 far 0 95 0 - 8.6-9.7 HB2 LYS 31 - QE PHE 57 far 0 80 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 4662 from aronoe.peaks (1.72, 7.21, 131.28 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.92: HG2 LYS 78 + QE PHE 57 OK 92 93 100 100 2.0-2.6 3317=91, 2.8/4660=56...(19) HB3 LYS 91 - QE PHE 57 far 0 62 0 - 6.7-29.7 HB2 LEU 30 - QE PHE 57 far 0 73 0 - 7.2-9.3 HB3 ARG 27 - QE PHE 57 far 0 88 0 - 7.2-8.1 HB3 LYS 31 - QE PHE 57 far 0 91 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 4663 from aronoe.peaks (1.47, 7.21, 131.28 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 79 + QE PHE 57 OK 100 100 100 100 3.5-3.7 2.1/5866=85, 2.1/5870=77...(19) HG3 LYS 78 + QE PHE 57 OK 90 90 100 100 3.7-4.2 1.8/3317=85, 2.8/4660=67...(20) HB2 LYS 56 - QE PHE 57 far 0 59 0 - 6.4-6.6 QB ALA 72 - QE PHE 57 far 0 80 0 - 7.0-7.2 HB3 LEU 76 - QE PHE 57 far 0 97 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 4664 from aronoe.peaks (0.91, 7.21, 131.28 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.67: QG2 VAL 52 + QE PHE 57 OK 67 67 100 100 2.9-3.6 2.1/5100=76, 4671/2.2=69...(13) QD2 LEU 23 - QE PHE 57 far 0 100 0 - 5.0-5.6 HB3 LEU 30 - QE PHE 57 far 0 91 0 - 7.2-8.8 QD1 LEU 85 - QE PHE 57 far 0 75 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 4665 from aronoe.peaks (0.85, 7.21, 131.28 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.77: QB ALA 75 + QE PHE 57 OK 77 77 100 100 2.3-2.5 4672/2.2=68, 5742/2.2=44...(17) QD2 LEU 30 - QE PHE 57 far 0 77 0 - 5.1-5.6 QD2 LEU 73 - QE PHE 57 far 0 99 0 - 6.9-8.8 QD2 LEU 87 - QE PHE 57 far 0 100 0 - 9.3-17.5 QD2 LEU 85 - QE PHE 57 far 0 97 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 4666 from aronoe.peaks (0.73, 7.21, 131.28 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 79 + QE PHE 57 OK 99 99 100 100 2.7-3.3 5866=98, 2.1/5870=60...(23) QD2 LEU 76 - QE PHE 57 far 0 91 0 - 6.9-7.5 QG2 VAL 20 - QE PHE 57 far 0 100 0 - 9.7-9.9 HG2 LYS 26 - QE PHE 57 far 0 88 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 4667 from aronoe.peaks (2.15, 7.16, 132.47 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.96: HB VAL 52 + QD PHE 57 OK 96 96 100 100 3.4-3.6 6089=94, 2.1/4671=90...(17) HG2 GLN 55 - QD PHE 57 far 0 90 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 4668 from aronoe.peaks (2.03, 7.16, 132.47 ppm; 3.98 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLN 55 + QD PHE 57 OK 99 100 100 100 4.0-4.1 5186/2.2=70, 5187=58...(14) HA ALA 75 + QD PHE 57 OK 85 85 100 100 3.3-3.4 2.1/4672=77, 2.9/5738=54...(18) HG2 GLU 49 - QD PHE 57 far 0 89 0 - 5.6-6.5 HG3 GLN 55 - QD PHE 57 far 0 100 0 - 5.9-6.2 HB3 GLU 49 - QD PHE 57 far 0 92 0 - 7.4-7.7 HB2 LEU 23 - QD PHE 57 far 0 89 0 - 7.7-8.2 HG3 GLU 33 - QD PHE 57 far 0 65 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 4669 from aronoe.peaks (1.77, 7.16, 132.47 ppm; 3.38 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 74 + QD PHE 57 OK 100 100 100 100 1.9-2.4 5730=88, 5721/2.5=60...(19) HB3 GLN 55 - QD PHE 57 far 8 81 10 - 3.9-4.5 HB2 LYS 91 - QD PHE 57 far 4 78 5 - 3.8-31.7 HD3 LYS 78 - QD PHE 57 far 0 95 0 - 5.4-6.4 HB2 LEU 73 - QD PHE 57 far 0 89 0 - 7.6-8.7 HB2 ARG 27 - QD PHE 57 far 0 100 0 - 7.8-8.3 HB2 LYS 31 - QD PHE 57 far 0 90 0 - 8.4-10.2 HB3 MET 48 - QD PHE 57 far 0 85 0 - 9.0-9.2 HB2 MET 48 - QD PHE 57 far 0 76 0 - 9.4-9.6 QE MET 11 - QD PHE 57 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 4670 from aronoe.peaks (1.49, 7.16, 132.47 ppm; 5.40 A increased from 4.55 A): 4 out of 6 assignments used, quality = 1.00: QB ALA 72 + QD PHE 57 OK 98 100 100 98 5.7-6.0 5749/5738=63, 5696=61...(7) HB2 LYS 56 + QD PHE 57 OK 96 99 100 98 5.7-5.9 4.6/773=78, 5231/5085=50...(8) HG LEU 79 + QD PHE 57 OK 87 87 100 100 5.0-5.4 ~5866=83, ~4666=82...(10) QB ALA 71 + QD PHE 57 OK 65 65 100 100 5.1-5.2 2.1/5629=64, 2681/2.5=62...(16) HG3 ARG 27 - QD PHE 57 far 0 71 0 - 7.7-8.1 HB3 LYS 26 - QD PHE 57 far 0 71 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4671 from aronoe.peaks (0.92, 7.16, 132.47 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.90: QG2 VAL 52 + QD PHE 57 OK 90 90 100 100 2.3-3.0 5104=71, 4664/2.2=57...(18) QD2 LEU 23 - QD PHE 57 far 10 97 10 - 4.1-4.8 QG1 VAL 52 - QD PHE 57 far 0 81 0 - 4.7-4.9 HB3 LEU 30 - QD PHE 57 far 0 71 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 4672 from aronoe.peaks (0.86, 7.16, 132.47 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 75 + QD PHE 57 OK 99 99 100 100 2.2-2.5 5741=88, 5759/2.5=54...(22) QD2 LEU 30 - QD PHE 57 far 0 99 0 - 5.1-5.8 QD2 LEU 73 - QD PHE 57 far 0 78 0 - 6.1-8.0 QD1 LEU 76 - QD PHE 57 far 0 85 0 - 7.0-7.3 QD2 LEU 87 - QD PHE 57 far 0 87 0 - 8.5-18.2 QD2 LEU 85 - QD PHE 57 far 0 71 0 - 9.3-16.7 QD1 LEU 85 - QD PHE 57 far 0 63 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 4673 from aronoe.peaks (0.70, 7.16, 132.47 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 50 + QD PHE 57 OK 98 98 100 100 2.5-2.8 5038=96, 5015/2.5=66...(20) QD2 LEU 76 - QD PHE 57 far 0 97 0 - 7.0-7.6 QG2 VAL 20 - QD PHE 57 far 0 73 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 4674 from aronoe.peaks (2.03, 6.93, 127.99 ppm; 3.50 A): 3 out of 8 assignments used, quality = 1.00: HB2 GLN 55 + HZ PHE 57 OK 96 98 100 98 2.5-2.9 5186/2.2=54, 5185=41...(15) HG3 GLN 55 + HZ PHE 57 OK 89 97 95 96 3.6-4.3 5193/2.2=39, 2.9/5185=35...(14) HA ALA 75 + HZ PHE 57 OK 71 73 100 97 3.2-3.3 5740=40, 2.1/5742=35...(13) HA ALA 75 - HZ PHE 80 far 0 53 0 - 7.7-8.1 HB2 LEU 23 - HZ PHE 80 far 0 74 0 - 7.9-8.5 HB2 GLN 55 - HZ PHE 80 far 0 77 0 - 8.6-9.3 HG2 GLU 49 - HZ PHE 57 far 0 96 0 - 9.2-10.0 HG3 GLN 55 - HZ PHE 80 far 0 76 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 4675 from aronoe.peaks (1.87, 6.93, 127.99 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: HB3 LYS 78 + HZ PHE 57 OK 100 100 100 100 2.8-3.3 4660/2.2=72, 5825=69...(23) HB3 LYS 78 - HZ PHE 80 far 0 81 0 - 8.3-8.7 HB3 PRO 84 - HZ PHE 80 far 0 74 0 - 9.9-20.2 HB2 GLU 22 - HZ PHE 80 far 0 53 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4676 from aronoe.peaks (1.77, 6.93, 127.99 ppm; 3.67 A): 3 out of 9 assignments used, quality = 1.00: HD3 LYS 78 + HZ PHE 57 OK 99 99 100 100 2.6-4.0 5829=61, 3347/2.2=51...(20) HB2 ARG 27 + HZ PHE 80 OK 77 82 100 94 2.9-3.7 2.9/4542=37, 5901/3.8=27...(15) HB3 GLN 55 + HZ PHE 57 OK 67 68 100 98 2.4-2.8 1.8/5185=46, ~5186=40...(13) QB ALA 74 - HZ PHE 57 far 0 100 0 - 4.9-5.6 HB2 LYS 91 - HZ PHE 57 far 0 89 0 - 7.4-34.4 HB3 ARG 28 - HZ PHE 80 far 0 77 0 - 8.1-9.4 HB2 ARG 28 - HZ PHE 80 far 0 75 0 - 8.2-9.9 HB2 ARG 27 - HZ PHE 57 far 0 100 0 - 8.8-9.6 HD3 LYS 78 - HZ PHE 80 far 0 78 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 4677 from aronoe.peaks (1.71, 6.93, 127.99 ppm; 4.07 A increased from 3.61 A): 2 out of 8 assignments used, quality = 0.99: HG2 LYS 78 + HZ PHE 57 OK 98 98 100 100 3.3-3.9 5826=96, 3317/2.2=81...(24) HB3 ARG 27 + HZ PHE 80 OK 67 74 95 95 4.3-5.0 2.9/4542=46, ~4722=34...(12) HB3 LYS 91 - HZ PHE 57 far 0 76 0 - 6.7-33.1 HB2 LEU 30 - HZ PHE 80 far 0 63 0 - 8.8-9.9 HB3 ARG 27 - HZ PHE 57 far 0 96 0 - 9.1-10.2 HB3 GLU 51 - HZ PHE 57 far 0 65 0 - 9.5-9.7 HB2 LEU 30 - HZ PHE 57 far 0 85 0 - 9.7-11.9 HB3 LYS 91 - HZ PHE 80 far 0 55 0 - 9.8-31.8 Violated in 0 structures by 0.00 A. Peak 4678 from aronoe.peaks (0.93, 6.93, 127.99 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.67: QG1 VAL 52 + HZ PHE 80 OK 67 68 100 98 3.5-3.8 4725/2.2=70, 5106=64...(13) QG2 VAL 52 - HZ PHE 57 far 0 97 0 - 4.9-5.6 QG1 VAL 52 - HZ PHE 57 far 0 90 0 - 5.1-5.5 QG2 VAL 52 - HZ PHE 80 far 0 75 0 - 5.5-5.9 QD2 LEU 23 - HZ PHE 80 far 0 70 0 - 6.4-6.9 QD2 LEU 23 - HZ PHE 57 far 0 92 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 4679 from aronoe.peaks (0.74, 6.93, 127.99 ppm; 3.81 A increased from 3.39 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 79 + HZ PHE 57 OK 100 100 100 100 3.3-3.7 5866/2.2=80, 2.1/5872=77...(18) QD1 LEU 79 + HZ PHE 80 OK 80 81 100 99 3.7-4.0 5868/2.2=65...(16) QD2 LEU 76 - HZ PHE 80 far 0 51 0 - 4.4-4.9 HG2 LYS 26 - HZ PHE 80 far 0 79 0 - 5.0-6.2 QD1 LEU 30 - HZ PHE 80 far 0 42 0 - 5.5-6.1 QD2 LEU 76 - HZ PHE 57 far 0 71 0 - 7.9-8.5 QD1 LEU 30 - HZ PHE 57 far 0 60 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 4680 from aronoe.peaks (1.47, 6.93, 127.99 ppm; 3.68 A increased from 3.46 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 79 + HZ PHE 57 OK 100 100 100 100 3.1-3.7 2.1/5872=73, 5865=63...(17) HG3 LYS 78 - HZ PHE 57 far 0 90 0 - 4.8-5.0 HG LEU 79 - HZ PHE 80 far 0 81 0 - 5.5-5.9 HB3 LEU 76 - HZ PHE 80 far 0 76 0 - 7.4-7.8 HB2 LYS 56 - HZ PHE 57 far 0 60 0 - 7.7-7.8 QB ALA 72 - HZ PHE 80 far 0 59 0 - 8.5-8.9 QB ALA 72 - HZ PHE 57 far 0 81 0 - 8.6-8.8 HB3 LEU 76 - HZ PHE 57 far 0 97 0 - 9.3-9.6 Violated in 1 structures by 0.00 A. Peak 4681 from aronoe.peaks (8.33, 7.33, 132.80 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: H TYR 70 + QD TYR 70 OK 99 99 100 100 3.2-3.4 847=99, 844/2.5=74...(17) H ALA 60 + QD TYR 70 OK 86 89 100 97 3.8-4.1 5339=60, 5354/2.5=50...(8) H ALA 72 - QD TYR 70 far 0 81 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 4682 from aronoe.peaks (8.31, 6.80, 117.89 ppm; 5.28 A increased from 4.69 A): 2 out of 3 assignments used, quality = 1.00: H ALA 60 + QE TYR 70 OK 100 100 100 100 5.5-5.7 5339/2.2=95, 5354/4.4=71...(6) H TYR 70 + QE TYR 70 OK 81 81 100 100 4.9-5.1 847/2.2=80, 3.0/4683=80...(13) H LYS 64 - QE TYR 70 far 0 76 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 4683 from aronoe.peaks (4.37, 6.80, 117.89 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.60: HA TYR 70 + QE TYR 70 OK 60 60 100 99 4.2-4.3 5713/4690=63...(9) HA ARG 45 - QE TYR 70 far 0 92 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 4684 from aronoe.peaks (2.98, 6.80, 117.89 ppm; 4.79 A): 1 out of 5 assignments used, quality = 1.00: HB2 TYR 70 + QE TYR 70 OK 100 100 100 100 4.4-4.4 4.4=100 HD2 ARG 45 - QE TYR 70 far 0 71 0 - 7.7-10.6 HD3 ARG 45 - QE TYR 70 far 0 71 0 - 8.0-11.5 HE2 LYS 91 - QE TYR 70 far 0 93 0 - 8.9-35.5 HE3 LYS 91 - QE TYR 70 far 0 93 0 - 9.0-35.8 Violated in 0 structures by 0.00 A. Peak 4685 from aronoe.peaks (1.77, 6.80, 117.89 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.98: QE MET 11 + QE TYR 70 OK 98 99 100 99 2.3-4.0 4247=82, 4246/2.2=57...(12) HB2 LEU 73 - QE TYR 70 far 0 78 0 - 5.6-6.5 QB ALA 74 - QE TYR 70 far 0 100 0 - 6.3-7.6 HB2 LYS 91 - QE TYR 70 far 0 89 0 - 8.0-34.6 HB2 LYS 65 - QE TYR 70 far 0 96 0 - 8.2-9.4 HB3 MET 48 - QE TYR 70 far 0 73 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 4686 from aronoe.peaks (1.37, 6.80, 117.89 ppm; 5.01 A increased from 4.46 A): 1 out of 7 assignments used, quality = 0.96: QB ALA 69 + QE TYR 70 OK 96 97 100 99 4.8-4.9 6107/4690=63...(9) QB ALA 89 - QE TYR 70 far 13 87 15 - 4.1-24.5 QB ALA 67 - QE TYR 70 far 0 100 0 - 5.7-6.0 HG2 LYS 91 - QE TYR 70 far 0 76 0 - 7.2-34.6 HB3 LEU 12 - QE TYR 70 far 0 100 0 - 7.3-9.4 HG3 LYS 91 - QE TYR 70 far 0 76 0 - 8.5-35.3 HG2 LYS 68 - QE TYR 70 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4687 from aronoe.peaks (1.11, 6.80, 117.89 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 66 + QE TYR 70 OK 97 97 100 99 2.1-2.3 5472=93, 4696/2.2=56...(13) QG2 THR 13 - QE TYR 70 far 0 100 0 - 6.6-8.0 HG3 LYS 14 - QE TYR 70 far 0 99 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 4688 from aronoe.peaks (1.04, 6.80, 117.89 ppm; 4.61 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 66 + QE TYR 70 OK 100 100 100 100 4.3-4.4 2.1/4687=99, ~4696=67...(11) Violated in 0 structures by 0.00 A. Peak 4689 from aronoe.peaks (0.84, 6.80, 117.89 ppm; 4.04 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 87 - QE TYR 70 far 5 100 5 - 4.5-23.7 QD2 LEU 73 - QE TYR 70 far 0 100 0 - 4.7-5.2 QD2 LEU 85 - QE TYR 70 far 0 100 0 - 6.4-20.1 QG2 VAL 47 - QE TYR 70 far 0 100 0 - 7.7-8.3 QG1 VAL 47 - QE TYR 70 far 0 89 0 - 7.9-8.5 Violated in 20 structures by 0.79 A. Peak 4690 from aronoe.peaks (0.76, 6.80, 117.89 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 73 + QE TYR 70 OK 96 96 100 100 2.8-3.9 4699/2.2=75, 5709=70...(16) QD1 LEU 12 - QE TYR 70 far 0 87 0 - 6.7-8.7 QG1 VAL 20 - QE TYR 70 far 0 87 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 4691 from aronoe.peaks (3.80, 7.33, 132.80 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 67 + QD TYR 70 OK 100 100 100 100 2.8-3.1 5485=100, 4188/2.5=66...(15) HD3 PRO 19 - QD TYR 70 far 0 99 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 4692 from aronoe.peaks (4.06, 7.33, 132.80 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 59 + QD TYR 70 OK 100 100 100 100 4.1-4.3 5320/2.5=90, 5321/2.5=89...(9) HA3 GLY 61 + QD TYR 70 OK 93 93 100 100 3.0-3.4 5166/4696=78...(8) Violated in 0 structures by 0.00 A. Peak 4693 from aronoe.peaks (1.76, 7.33, 132.80 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: QE MET 11 + QD TYR 70 OK 98 100 100 98 2.7-4.0 4247/2.2=58, 4246=55...(11) HB2 LEU 73 + QD TYR 70 OK 87 97 90 100 4.2-5.5 3.1/4699=60...(15) QB ALA 74 - QD TYR 70 far 5 96 5 - 4.6-5.9 HB3 MET 48 - QD TYR 70 far 0 96 0 - 6.9-7.1 HB2 LYS 91 - QD TYR 70 far 0 60 0 - 7.2-33.5 HB3 LYS 65 - QD TYR 70 far 0 63 0 - 7.9-8.7 HB2 LYS 65 - QD TYR 70 far 0 73 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 4694 from aronoe.peaks (1.65, 7.33, 132.80 ppm; 4.37 A): 2 out of 5 assignments used, quality = 0.89: HB3 LEU 73 + QD TYR 70 OK 73 73 100 100 3.2-4.7 3.1/4699=69, 3.1/5707=56...(15) HG LEU 73 + QD TYR 70 OK 60 60 100 100 3.3-4.3 2.1/4699=84, 2.1/5707=67...(14) HD3 LYS 91 - QD TYR 70 far 0 97 0 - 5.8-32.9 HD2 LYS 91 - QD TYR 70 far 0 97 0 - 6.7-33.5 HB2 LYS 14 - QD TYR 70 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 4695 from aronoe.peaks (1.36, 7.33, 132.80 ppm; 4.31 A increased from 4.06 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 67 + QD TYR 70 OK 99 99 100 100 4.2-4.5 2.1/5485=83, 5489=70...(15) QB ALA 69 + QD TYR 70 OK 77 78 100 99 4.1-4.2 3.6/847=66, 5611/2.2=54...(10) QB ALA 89 - QD TYR 70 far 5 99 5 - 3.3-23.4 HG2 LYS 91 - QD TYR 70 far 0 96 0 - 5.7-32.9 QB ALA 86 - QD TYR 70 far 0 78 0 - 6.5-20.0 HG3 LYS 91 - QD TYR 70 far 0 96 0 - 7.3-34.3 HB3 LEU 12 - QD TYR 70 far 0 95 0 - 8.0-10.1 HG2 LYS 68 - QD TYR 70 far 0 100 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 4696 from aronoe.peaks (1.11, 7.33, 132.80 ppm; 3.21 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 66 + QD TYR 70 OK 97 97 100 100 1.9-2.4 5471=88, 4687/2.2=67...(16) QG2 THR 13 - QD TYR 70 far 0 100 0 - 6.2-7.8 HG3 LYS 14 - QD TYR 70 far 0 99 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 4697 from aronoe.peaks (1.03, 7.33, 132.80 ppm; 5.15 A increased from 4.33 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 66 + QD TYR 70 OK 97 97 100 100 4.7-5.0 2.1/4696=100, 5469=93...(16) Violated in 0 structures by 0.00 A. Peak 4698 from aronoe.peaks (0.82, 7.33, 132.80 ppm; 4.69 A increased from 3.75 A): 1 out of 6 assignments used, quality = 0.87: QD2 LEU 73 + QD TYR 70 OK 87 87 100 100 4.1-4.5 2.1/5706=89, 5707=87...(13) QD2 LEU 87 - QD TYR 70 far 4 78 5 - 5.0-22.6 QG1 VAL 47 - QD TYR 70 far 0 100 0 - 6.3-6.9 QG2 VAL 47 - QD TYR 70 far 0 85 0 - 6.5-7.1 QD2 LEU 85 - QD TYR 70 far 0 92 0 - 6.6-20.0 HG3 LYS 68 - QD TYR 70 far 0 85 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 4699 from aronoe.peaks (0.77, 7.33, 132.80 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD TYR 70 OK 99 99 100 100 1.8-2.0 5706=96, 4690/2.2=63...(17) QD1 LEU 12 - QD TYR 70 far 0 76 0 - 7.1-9.0 QG1 VAL 20 - QD TYR 70 far 0 76 0 - 8.6-8.7 QD1 LEU 23 - QD TYR 70 far 0 85 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 4701 from aronoe.peaks (3.94, 7.20, 132.98 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 76 + QD PHE 80 OK 100 100 100 100 2.0-2.5 4240=100, 3221/4709=49...(16) HA LEU 23 - QD PHE 80 far 0 94 0 - 4.2-4.5 HA ALA 72 - QD PHE 80 far 0 89 0 - 7.8-8.2 HA GLU 25 - QD PHE 80 far 0 63 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 4702 from aronoe.peaks (2.52, 7.20, 132.98 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 26 + QD PHE 80 OK 99 100 100 100 2.6-3.8 5889/2.5=69, 4719/2.2=63...(13) HE3 LYS 26 + QD PHE 80 OK 69 100 70 99 4.1-5.2 ~5889=49, 1.8/4533=48...(12) Violated in 0 structures by 0.00 A. Peak 4703 from aronoe.peaks (1.94, 7.20, 132.98 ppm; 4.93 A increased from 4.64 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 76 + QD PHE 80 OK 100 100 100 100 4.3-4.7 2.9/4240=95, 1.8/4705=94...(27) HG3 PRO 81 - QD PHE 80 far 0 76 0 - 6.3-6.5 HB3 PRO 81 - QD PHE 80 far 0 65 0 - 7.0-7.5 HD2 LYS 78 - QD PHE 80 far 0 78 0 - 7.0-7.9 HB3 GLU 22 - QD PHE 80 far 0 100 0 - 7.5-7.9 HB2 GLU 77 - QD PHE 80 far 0 90 0 - 7.5-7.9 HG3 PRO 84 - QD PHE 80 far 0 99 0 - 7.9-14.3 HG2 PRO 19 - QD PHE 80 far 0 89 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 4704 from aronoe.peaks (1.78, 7.20, 132.98 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.68: HG LEU 76 + QD PHE 80 OK 68 68 100 100 3.2-3.9 2.1/4709=96, 2.1/4707=76...(20) HB2 ARG 27 - QD PHE 80 far 0 99 0 - 5.2-5.6 HD3 LYS 78 - QD PHE 80 far 0 100 0 - 7.8-8.3 QB ALA 74 - QD PHE 80 far 0 99 0 - 8.0-8.3 HB2 LEU 73 - QD PHE 80 far 0 63 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 4705 from aronoe.peaks (1.46, 7.20, 132.98 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 76 + QD PHE 80 OK 100 100 100 100 3.2-3.6 2.9/4240=81, 3.1/4709=77...(25) HG LEU 79 - QD PHE 80 far 0 93 0 - 5.1-5.3 HG3 LYS 78 - QD PHE 80 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4706 from aronoe.peaks (1.26, 7.20, 132.98 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 79 + QD PHE 80 OK 99 99 100 100 3.4-3.5 5856=81, 1.8/5861=63...(14) HB3 LEU 23 - QD PHE 80 far 0 100 0 - 5.0-5.4 HG3 LYS 17 - QD PHE 80 far 0 94 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 4707 from aronoe.peaks (0.90, 7.20, 132.98 ppm; 4.38 A increased from 3.69 A): 1 out of 8 assignments used, quality = 0.90: QD1 LEU 76 + QD PHE 80 OK 90 90 100 100 4.1-4.2 2.1/4709=95, 2.1/4704=71...(18) QD1 LEU 85 - QD PHE 80 far 15 99 15 - 2.9-12.7 QB ALA 75 - QD PHE 80 poor 13 63 20 - 4.9-5.2 HD3 LYS 26 - QD PHE 80 far 0 100 0 - 5.2-5.8 QD2 LEU 23 - QD PHE 80 far 0 90 0 - 5.5-5.9 QD2 LEU 30 - QD PHE 80 far 0 63 0 - 6.0-6.8 QD1 LEU 87 - QD PHE 80 far 0 100 0 - 6.1-14.0 HB3 LEU 30 - QD PHE 80 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 4708 from aronoe.peaks (0.81, 7.20, 132.98 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.75: QD1 LEU 23 + QD PHE 80 OK 75 78 100 96 3.0-3.4 4483=78, 5874/2.2=56...(8) QD2 LEU 85 - QD PHE 80 far 3 65 5 - 2.8-14.3 QD2 LEU 79 - QD PHE 80 far 0 71 0 - 5.3-5.4 QD2 LEU 73 - QD PHE 80 far 0 57 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 4709 from aronoe.peaks (0.71, 7.20, 132.98 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 76 + QD PHE 80 OK 99 100 100 100 1.7-1.7 5786=71, 3221/4240=51...(17) QD1 LEU 79 - QD PHE 80 far 0 68 0 - 4.6-4.7 QG1 VAL 50 - QD PHE 80 far 0 93 0 - 7.6-7.9 QG2 VAL 20 - QD PHE 80 far 0 85 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 4710 from aronoe.peaks (0.35, 7.20, 132.98 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.83: HB3 LEU 79 + QD PHE 80 OK 83 83 100 100 3.8-4.0 1.8/4706=90, 5861=82...(13) Violated in 0 structures by 0.00 A. Peak 4711 from aronoe.peaks (3.94, 7.03, 130.38 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 76 + QE PHE 80 OK 100 100 100 100 3.6-4.0 4240/2.2=86, 5774=74...(17) HA LEU 23 + QE PHE 80 OK 89 94 100 94 3.5-4.0 1584/5874=66...(10) HA GLU 25 - QE PHE 80 far 0 63 0 - 7.6-7.8 HA ALA 72 - QE PHE 80 far 0 88 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 4712 from aronoe.peaks (0.35, 6.93, 128.25 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.83: HB3 LEU 79 + HZ PHE 80 OK 83 83 100 100 4.5-4.7 1.8/4731=93, ~4724=78...(11) HB3 LEU 79 - HZ PHE 57 far 9 61 15 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 4713 from aronoe.peaks (7.85, 7.20, 132.98 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.89: H PHE 80 + QD PHE 80 OK 89 89 100 100 3.3-3.4 4.4=79, 3.0/3424=74...(18) Violated in 0 structures by 0.00 A. Peak 4714 from aronoe.peaks (8.53, 7.20, 132.98 ppm; 5.17 A increased from 4.86 A): 2 out of 2 assignments used, quality = 0.99: H LEU 76 + QD PHE 80 OK 98 98 100 100 4.8-5.2 3.0/4240=97...(16) H ASP 82 + QD PHE 80 OK 26 99 30 86 5.1-6.9 5924/3424=62...(3) Violated in 0 structures by 0.00 A. Peak 4715 from aronoe.peaks (8.21, 7.20, 132.98 ppm; 5.27 A increased from 4.96 A): 1 out of 3 assignments used, quality = 0.93: H LEU 79 + QD PHE 80 OK 93 93 100 100 4.9-5.1 892/4706=81, 379/4.4=77...(13) H LEU 87 - QD PHE 80 far 0 90 0 - 6.5-17.3 H GLU 22 - QD PHE 80 far 0 73 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 4716 from aronoe.peaks (5.16, 7.03, 130.38 ppm; 4.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 4717 from aronoe.peaks (3.17, 7.03, 130.38 ppm; 4.44 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.94: HB2 PHE 80 + QE PHE 80 OK 94 94 100 100 4.4-4.4 4.4=100 HD2 ARG 27 - QE PHE 80 far 0 85 0 - 5.5-6.1 HD3 PRO 81 - QE PHE 80 far 0 98 0 - 5.9-6.1 HD2 ARG 28 - QE PHE 80 far 0 100 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 4718 from aronoe.peaks (2.89, 7.03, 130.38 ppm; 4.72 A increased from 4.20 A): 1 out of 4 assignments used, quality = 0.87: HB3 PHE 80 + QE PHE 80 OK 87 87 100 100 4.5-4.5 4.4=100 HB2 ASP 53 - QE PHE 80 far 0 100 0 - 5.7-6.4 HE2 LYS 14 - QE PHE 80 far 0 80 0 - 9.0-16.4 HE3 LYS 14 - QE PHE 80 far 0 87 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 4719 from aronoe.peaks (2.51, 7.03, 130.38 ppm; 4.89 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.99: HE2 LYS 26 + QE PHE 80 OK 99 100 100 100 3.9-4.8 4.9/4723=56, 5889/4.4=54...(12) HE3 LYS 26 - QE PHE 80 poor 20 100 20 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 4720 from aronoe.peaks (1.79, 7.03, 130.38 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 76 + QE PHE 80 OK 92 92 100 100 4.1-4.7 2.1/4727=85, 4704/2.2=66...(16) HB2 ARG 27 + QE PHE 80 OK 88 88 100 100 2.9-3.4 2.9/4722=66, 5901/2.2=48...(17) HB3 ARG 28 - QE PHE 80 far 0 68 0 - 8.3-9.4 HD3 LYS 78 - QE PHE 80 far 0 98 0 - 8.3-8.6 HB2 ARG 28 - QE PHE 80 far 0 99 0 - 8.4-9.8 QB ALA 74 - QE PHE 80 far 0 88 0 - 8.5-8.8 HB2 LYS 91 - QE PHE 80 far 0 100 0 - 9.7-28.5 Violated in 0 structures by 0.00 A. Peak 4721 from aronoe.peaks (1.50, 7.03, 130.38 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.93: HB3 LYS 26 + QE PHE 80 OK 74 76 100 98 1.9-2.3 1.8/4723=73, ~4738=41...(11) HG3 ARG 27 + QE PHE 80 OK 74 76 100 98 3.5-4.1 1.8/4722=62, ~4743=44...(12) HB2 LEU 85 - QE PHE 80 far 4 87 5 - 3.6-18.8 HG LEU 79 - QE PHE 80 far 0 83 0 - 4.9-5.3 QB ALA 72 - QE PHE 80 far 0 100 0 - 6.5-7.0 HD3 LYS 17 - QE PHE 80 far 0 93 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 4722 from aronoe.peaks (1.40, 7.03, 130.38 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.82: HG2 ARG 27 + QE PHE 80 OK 82 83 100 100 3.4-3.8 5130/5105=60...(15) Violated in 0 structures by 0.00 A. Peak 4723 from aronoe.peaks (1.30, 7.03, 130.38 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.95: HB2 LYS 26 + QE PHE 80 OK 95 100 100 95 2.3-2.7 4738/2.2=58, 4514=46...(8) Violated in 0 structures by 0.00 A. Peak 4724 from aronoe.peaks (1.24, 7.03, 130.38 ppm; 3.79 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.96: HB2 LEU 79 + QE PHE 80 OK 96 96 100 100 3.5-3.7 1.8/4728=66, 5856/2.2=58...(19) QG2 THR 83 - QE PHE 80 far 0 63 0 - 4.8-11.0 HB3 LEU 23 - QE PHE 80 far 0 85 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 4725 from aronoe.peaks (0.92, 7.03, 130.38 ppm; 3.86 A increased from 3.43 A): 1 out of 6 assignments used, quality = 0.75: QG1 VAL 52 + QE PHE 80 OK 75 76 100 99 3.6-3.7 5105=76, 4730/2.2=68...(12) QG2 VAL 52 - QE PHE 80 far 0 87 0 - 4.6-5.0 QD2 LEU 23 - QE PHE 80 far 0 99 0 - 4.9-5.4 HD3 LYS 26 - QE PHE 80 far 0 76 0 - 5.4-5.8 QD1 LEU 87 - QE PHE 80 far 0 63 0 - 5.5-15.5 HB3 LEU 30 - QE PHE 80 far 0 76 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 4726 from aronoe.peaks (0.77, 7.03, 130.38 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.86: QD1 LEU 23 + QE PHE 80 OK 78 85 100 92 2.2-2.8 5874=69, 4483/2.2=47...(10) HG2 LYS 26 + QE PHE 80 OK 39 80 60 82 3.2-4.4 2.9/4723=39, 3.9/4719=22...(10) QD1 LEU 30 - QE PHE 80 far 0 100 0 - 4.5-5.1 QD2 LEU 79 - QE PHE 80 far 0 90 0 - 5.2-5.4 QD1 LEU 73 - QE PHE 80 far 0 99 0 - 9.2-10.3 QG1 VAL 20 - QE PHE 80 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 4727 from aronoe.peaks (0.69, 7.03, 130.38 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.78: QD2 LEU 76 + QE PHE 80 OK 78 78 100 100 2.3-2.8 4709/2.2=64, 5787=64...(20) QG1 VAL 50 - QE PHE 80 far 0 100 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 4728 from aronoe.peaks (0.37, 7.03, 130.38 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 79 + QE PHE 80 OK 100 100 100 100 3.5-3.7 1.8/4724=84, 5862=68...(17) Violated in 0 structures by 0.00 A. Peak 4729 from aronoe.peaks (0.75, 6.93, 128.25 ppm; 3.72 A increased from 3.50 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 79 + HZ PHE 80 OK 91 92 100 99 3.7-4.0 5868/2.2=57...(16) QD1 LEU 79 + HZ PHE 57 OK 70 70 100 100 3.3-3.7 2.1/5872=76, 5866/2.2=71...(18) HG2 LYS 26 - HZ PHE 80 far 0 100 0 - 5.0-6.2 QD1 LEU 30 - HZ PHE 80 far 0 87 0 - 5.5-6.1 QD1 LEU 30 - HZ PHE 57 far 0 65 0 - 8.1-9.0 QD1 LEU 73 - HZ PHE 57 far 0 53 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 4730 from aronoe.peaks (0.93, 6.93, 128.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.86: QG1 VAL 52 + HZ PHE 80 OK 86 87 100 99 3.5-3.8 4725/2.2=69, 5106=64...(13) QG2 VAL 52 - HZ PHE 57 far 0 73 0 - 4.9-5.6 QG1 VAL 52 - HZ PHE 57 far 0 65 0 - 5.1-5.5 QG2 VAL 52 - HZ PHE 80 far 0 95 0 - 5.5-5.9 QD2 LEU 23 - HZ PHE 80 far 0 95 0 - 6.4-6.9 QD2 LEU 23 - HZ PHE 57 far 0 73 0 - 6.6-7.2 HD3 LYS 26 - HZ PHE 80 far 0 63 0 - 6.7-7.7 HB3 LEU 30 - HZ PHE 80 far 0 63 0 - 8.8-9.5 HB3 LEU 30 - HZ PHE 57 far 0 45 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 4731 from aronoe.peaks (1.25, 6.93, 128.25 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 79 + HZ PHE 80 OK 100 100 100 100 4.0-4.2 4724/2.2=82, 4706/3.8=64...(12) HB2 LEU 79 - HZ PHE 57 far 0 82 0 - 5.3-6.0 HB3 LEU 23 - HZ PHE 80 far 0 99 0 - 7.2-7.7 HG3 LYS 56 - HZ PHE 57 far 0 45 0 - 9.5-9.6 HB3 LEU 23 - HZ PHE 57 far 0 79 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 4732 from aronoe.peaks (1.47, 6.93, 128.25 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.82: HG LEU 79 + HZ PHE 57 OK 82 82 100 100 3.1-3.7 2.1/5872=80, 5865=79...(17) HG3 LYS 78 - HZ PHE 57 far 0 69 0 - 4.8-5.0 HG LEU 79 - HZ PHE 80 far 0 100 0 - 5.5-5.9 HB3 LEU 76 - HZ PHE 80 far 0 97 0 - 7.4-7.8 HB2 LYS 56 - HZ PHE 57 far 0 43 0 - 7.7-7.8 QB ALA 72 - HZ PHE 80 far 0 81 0 - 8.5-8.9 QB ALA 72 - HZ PHE 57 far 0 59 0 - 8.6-8.8 HB3 LEU 76 - HZ PHE 57 far 0 77 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4733 from aronoe.peaks (1.75, 6.93, 128.25 ppm; 4.00 A): 2 out of 5 assignments used, quality = 0.92: HB3 GLN 55 + HZ PHE 57 OK 82 82 100 100 2.4-2.8 5189/2.2=66, 1.8/5185=58...(13) HB2 ARG 27 + HZ PHE 80 OK 58 60 100 97 2.9-3.7 2.9/4743=61, ~4722=33...(14) QB ALA 74 - HZ PHE 57 far 0 43 0 - 4.9-5.6 HB3 ARG 28 - HZ PHE 80 far 0 83 0 - 8.1-9.4 HB2 ARG 27 - HZ PHE 57 far 0 43 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 4734 from aronoe.peaks (0.57, 7.01, 131.21 ppm; 5.97 A): 1 out of 1 assignment used, quality = 0.93: HG2 LYS 64 + QD PHE 46 OK 93 93 100 100 2.7-4.3 1.8/5443=99, 5441=93...(18) Violated in 0 structures by 0.00 A. Peak 4735 from aronoe.peaks (0.69, 7.01, 131.21 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.93: HG3 LYS 64 + QD PHE 46 OK 93 93 100 100 1.9-2.9 5443=93, 4677/4690=75...(19) Violated in 0 structures by 0.00 A. Peak 4736 from aronoe.peaks (3.10, 6.93, 127.99 ppm; 5.32 A increased from 5.01 A): 2 out of 2 assignments used, quality = 1.00: HE2 LYS 78 + HZ PHE 57 OK 99 99 100 100 2.9-5.9 2.9/5829=84, 3.5/5826=81...(16) HE3 LYS 78 + HZ PHE 57 OK 98 98 100 100 2.5-5.8 2.9/5829=84, 3.5/5826=81...(16) Violated in 0 structures by 0.00 A. Peak 4738 from aronoe.peaks (1.29, 6.93, 128.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: HB2 LYS 26 + HZ PHE 80 OK 93 95 100 99 3.2-4.0 4723/2.2=76, 4515=50...(9) HG3 LYS 56 - HZ PHE 57 far 0 69 0 - 9.5-9.6 HB VAL 50 - HZ PHE 57 far 0 43 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 4739 from aronoe.peaks (2.21, 6.82, 132.71 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.97: HE2 LYS 68 + QD TYR 32 OK 97 97 100 100 2.5-4.2 5569=97, 1.8/5567=92...(26) HG2 GLU 33 - QD TYR 32 far 0 100 0 - 7.2-8.0 HG2 GLU 25 - QD TYR 32 far 0 100 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 4740 from aronoe.peaks (2.72, 7.34, 131.20 ppm; 4.74 A): 3 out of 3 assignments used, quality = 0.99: HE3 LYS 44 + QE PHE 46 OK 98 98 100 100 1.9-3.9 4640/2.2=68, 3.5/4798=63...(13) HE3 LYS 64 + QE PHE 46 OK 53 83 65 98 2.8-7.2 3.0/5444=54, 3.0/5446=48...(13) HE2 LYS 64 + QE PHE 46 OK 39 78 50 99 4.0-7.2 3.0/5444=54, 3.0/5446=48...(13) Violated in 0 structures by 0.00 A. Peak 4741 from aronoe.peaks (1.36, 7.34, 131.20 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: HB2 LYS 64 + QE PHE 46 OK 99 100 100 99 3.4-5.0 3.8/5444=47, ~5443=43...(13) HG2 LYS 44 + QE PHE 46 OK 97 97 100 100 1.8-4.1 1.8/4798=84, 4797=58...(18) QB ALA 67 - QE PHE 46 far 0 96 0 - 5.7-6.1 HG2 LYS 68 - QE PHE 46 far 0 98 0 - 7.7-11.0 QB ALA 69 - QE PHE 46 far 0 68 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 4742 from aronoe.peaks (1.49, 7.01, 131.21 ppm; 4.69 A increased from 4.42 A): 1 out of 4 assignments used, quality = 0.89: HG2 GLU 37 + QD PHE 46 OK 89 96 100 93 3.3-4.7 4779/4634=39...(9) HG LEU 34 - QD PHE 46 far 11 73 15 - 5.1-6.0 HB2 ARG 45 - QD PHE 46 lone 1 86 65 2 4.4-5.6 4789/4635=1 QB ALA 71 - QD PHE 46 far 0 60 0 - 8.1-8.6 Violated in 1 structures by 0.00 A. Peak 4743 from aronoe.peaks (1.43, 6.93, 128.25 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.87: HG2 ARG 27 + HZ PHE 80 OK 87 89 100 98 2.0-2.6 4542=49, 4547/4730=37...(13) HG3 LYS 78 - HZ PHE 57 far 0 57 0 - 4.8-5.0 HB3 LEU 76 - HZ PHE 80 far 0 63 0 - 7.4-7.8 HG2 ARG 27 - HZ PHE 57 far 0 67 0 - 9.3-9.9 HB3 LEU 76 - HZ PHE 57 far 0 45 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 4744 from aronoe.peaks (1.54, 6.93, 128.25 ppm; 4.31 A): 2 out of 7 assignments used, quality = 0.91: HG3 ARG 27 + HZ PHE 80 OK 71 71 100 100 2.4-3.3 1.8/4743=85, ~4722=50...(12) HB3 LYS 26 + HZ PHE 80 OK 69 71 100 98 3.2-4.2 1.8/4738=78, ~4723=56...(8) HG LEU 30 - HZ PHE 80 far 0 100 0 - 7.2-7.9 HD2 LYS 56 - HZ PHE 57 far 0 76 0 - 7.3-7.7 HG3 ARG 27 - HZ PHE 57 far 0 51 0 - 7.7-8.5 QB ALA 71 - HZ PHE 57 far 0 55 0 - 8.6-8.7 HB3 LEU 87 - HZ PHE 80 far 0 97 0 - 8.7-23.9 Violated in 0 structures by 0.00 A. Peak 4745 from aronoe.peaks (3.17, 6.93, 128.25 ppm; 5.70 A): 3 out of 8 assignments used, quality = 1.00: HB2 PHE 80 + HZ PHE 80 OK 99 99 100 100 5.8-5.8 4717/2.2=96, 5.8=95...(4) HD2 ARG 27 + HZ PHE 80 OK 93 93 100 100 4.6-5.4 3.0/4743=94, 2.9/5996=77...(13) HB2 PHE 57 + HZ PHE 57 OK 81 81 100 100 5.8-5.8 5.8=95, 5754/5740=64...(4) HD2 ARG 28 - HZ PHE 80 far 0 98 0 - 6.4-10.9 HD3 PRO 81 - HZ PHE 80 far 0 93 0 - 8.0-8.0 HB2 PHE 80 - HZ PHE 57 far 0 79 0 - 8.9-9.4 HD3 PRO 81 - HZ PHE 57 far 0 72 0 - 9.1-9.8 HD2 ARG 27 - HZ PHE 57 far 0 72 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.966 Average number of used assignments : 1.398 Average rank of reference assignment: 1.091 Peaks with increased upper limit : 882 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.16 A Atom Residue Shift Peaks Used Expect Peaks: selected : 6010 in nnoeabs.peaks : 1366 in cnoeabs.peaks : 4435 in aronoe.peaks : 209 assigned : 5947 unassigned : 63 without assignment possibility : 14 with violation below 0.5 A : 2 with violation between 0.5 and 3.0 A : 38 with violation above 3.0 A : 9 in nnoeabs.peaks : 12 in cnoeabs.peaks : 46 in aronoe.peaks : 5 with diagonal assignment : 584 Cross peaks: with off-diagonal assignment : 5363 with unique assignment : 3721 with short-range assignment |i-j|<=1: 3723 with medium-range assignment 1<|i-j|<5 : 633 with long-range assignment |i-j|>=5: 1007 Comparison with reference assignment: Cross peaks with reference assignment : 3587 with identical reference assignment : 2348 with compatible reference assignment : 3425 with incompatible reference assignment : 64 with additional reference assignment : 9 with additional assignment : 1874