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 2.1-3.5 3.6=97, 1102/4.2=22...(4) HA LEU 12 - H MET 11 far 0 71 0 - 4.4-5.6 HA LYS 31 - H LEU 30 far 0 50 0 - 5.1-5.6 Violated in 0 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 2.0-4.7 4.2=100 HB3 HIS 10 + H MET 11 OK 100 100 100 100 2.1-4.6 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 2.1-4.6 4.2=100 HB2 HIS 10 + H MET 11 OK 100 100 100 100 2.0-4.7 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): 2 out of 4 assignments used, quality = 0.98: * HD2 HIS 10 + H MET 11 OK 97 100 100 97 2.6-5.4 1104/2=91, 4527/4.2=44 HD22 ASN 24 + H LEU 30 OK 24 32 100 73 3.6-6.2 4496/4.0=50, 4497/4.8=37 QE PHE 80 - H LEU 30 far 0 37 0 - 8.4-9.4 QD PHE 46 - H MET 11 far 0 97 0 - 10.0-16.2 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 3 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 - 7.0-35.5 H ALA 71 - H LEU 12 far 0 68 0 - 9.6-14.8 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 = 0.96: * HA MET 11 + H LEU 12 OK 96 100 100 96 2.1-3.3 3791=86, 3.0/951=26...(10) HA THR 13 - H LEU 12 far 0 90 0 - 4.4-6.0 HA ALA 86 - H LEU 12 far 0 65 0 - 8.3-28.1 Violated in 2 structures by 0.01 A. Peak 8 from nnoeabs.peaks (1.89, 7.86, 120.41 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 11 + H LEU 12 OK 100 100 100 100 2.6-4.6 4.2=98, 3.0/7=79...(5) HB3 MET 11 + H LEU 12 OK 100 100 100 100 2.8-4.5 4.2=98, 3.0/7=79...(5) HG3 PRO 19 - H LEU 12 far 0 65 0 - 5.2-9.4 Violated in 0 structures by 0.00 A. Peak 9 from nnoeabs.peaks (1.89, 7.86, 120.41 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: * HB3 MET 11 + H LEU 12 OK 100 100 100 100 2.8-4.5 4.2=98, 3.0/7=79...(5) HB2 MET 11 + H LEU 12 OK 100 100 100 100 2.6-4.6 4.2=98, 3.0/7=79...(5) HG3 PRO 19 - H LEU 12 far 0 71 0 - 5.2-9.4 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 2.5-5.6 3795=100, 1146/7=99...(6) 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 2.7-4.6 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 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 15 from nnoeabs.peaks (1.60, 8.44, 110.79 ppm; 4.84 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 12 + H THR 13 OK 100 100 100 100 2.1-4.3 4.6=100 HG LEU 73 - H THR 13 far 12 83 15 - 4.3-13.7 HD3 LYS 14 - H THR 13 far 0 90 0 - 5.7-9.7 HD2 LYS 14 - H THR 13 far 0 92 0 - 5.8-9.5 HG LEU 87 - H THR 13 far 0 97 0 - 6.0-25.3 HB2 LEU 87 - H THR 13 far 0 100 0 - 7.0-27.9 HG LEU 85 - H THR 13 far 0 99 0 - 7.9-22.7 HB3 LEU 85 - H THR 13 far 0 99 0 - 8.5-21.9 HD3 LYS 65 - H THR 13 far 0 87 0 - 9.0-16.5 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 3 assignments used, quality = 0.99: * HB3 LEU 12 + H THR 13 OK 99 100 100 99 1.9-4.0 4.6=83, 3.1/3802=62...(11) QB ALA 69 - H THR 13 poor 13 98 25 52 4.5-9.5 6186/4281=21...(4) QB ALA 89 - H THR 13 far 0 83 0 - 9.1-29.1 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 3 assignments used, quality = 1.00: * HG LEU 12 + H THR 13 OK 100 100 100 100 2.1-5.2 4.9=100 HB3 LEU 76 - H THR 13 far 5 100 5 - 6.5-18.8 HG2 LYS 65 - H THR 13 far 0 87 0 - 9.3-16.2 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 1.8-5.6 3801=100, 2.1/3802=99...(11) QG2 VAL 20 - H THR 13 far 5 90 5 - 6.6-11.1 QG1 VAL 20 - H THR 13 far 0 100 0 - 8.0-13.0 HG2 LYS 26 - H THR 13 far 0 100 0 - 9.2-19.5 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 2.3-4.7 3802=100, 1165/3.6=80...(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 2.2-3.6 3.6=100 HA MET 11 - H LYS 14 far 0 90 0 - 6.5-9.4 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 2.0-4.6 4.3=100 HA LYS 17 - H LYS 14 poor 12 60 20 - 4.7-10.6 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 1.8-4.2 4.1=100 HG3 LYS 14 + H LYS 14 OK 100 100 100 100 2.4-4.8 4.9=100 QG1 VAL 66 - H LYS 14 far 0 93 0 - 9.4-12.8 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 2 assignments used, quality = 1.00: * HA LYS 14 + H HIS 15 OK 100 100 100 100 2.2-3.6 3.6=100 HB THR 83 - H HIS 15 far 0 73 0 - 6.5-22.2 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 1.8-4.4 4.7=100 HD21 ASN 18 - H GLY 16 far 0 96 0 - 7.1-10.9 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 2.2-3.6 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 2.0-4.7 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 1 assignment used, quality = 1.00: * HB3 HIS 15 + H GLY 16 OK 100 100 100 100 1.9-4.7 4.5=100 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 1.8-4.4 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 2.2-3.5 3.6=100 HD3 PRO 84 - H LYS 17 far 0 100 0 - 9.4-24.5 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 - 6.1-8.5 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 2.1-4.6 4.7=100 H VAL 20 + H ASN 18 OK 99 100 100 100 5.2-6.2 4387/3.0=70, 58/4.8=67...(10) Violated in 0 structures by 0.00 A. Peak 43 from nnoeabs.peaks (4.45, 8.78, 121.13 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.95: * HA LYS 17 + H ASN 18 OK 95 100 100 95 2.1-3.5 3.6=77, 3.0/45=29...(9) HB THR 13 - H ASN 18 far 0 60 0 - 6.7-11.4 HA3 GLY 59 - H PHE 57 far 0 54 0 - 8.4-8.7 Violated in 2 structures by 0.03 A. Peak 44 from nnoeabs.peaks (1.72, 8.78, 121.13 ppm; 3.53 A): 2 out of 7 assignments used, quality = 0.98: HB3 LYS 17 + H ASN 18 OK 95 100 100 95 2.0-4.2 3.0/43=59, 4.6=45...(11) * HB2 LYS 17 + H ASN 18 OK 62 100 65 95 2.3-4.6 3.0/43=59, 4.6=45...(9) HB3 GLN 55 - H PHE 57 far 0 28 0 - 5.3-6.3 HB3 MET 48 - H PHE 57 far 0 25 0 - 7.8-8.6 HB3 LYS 31 - H PHE 57 far 0 38 0 - 7.8-8.5 HG2 LYS 78 - H PHE 57 far 0 39 0 - 8.3-10.1 HB3 LYS 65 - H ASN 18 far 0 93 0 - 8.3-11.1 Violated in 7 structures by 0.03 A. Peak 45 from nnoeabs.peaks (1.72, 8.78, 121.13 ppm; 3.53 A): 2 out of 7 assignments used, quality = 0.98: * HB3 LYS 17 + H ASN 18 OK 95 100 100 95 2.0-4.2 3.0/43=59, 4.6=45...(11) HB2 LYS 17 + H ASN 18 OK 62 100 65 95 2.3-4.6 3.0/43=59, 4.6=45...(9) HB3 GLN 55 - H PHE 57 far 0 26 0 - 5.3-6.3 HB2 LEU 30 - H PHE 57 far 0 26 0 - 7.1-9.3 HB3 LYS 31 - H PHE 57 far 0 39 0 - 7.8-8.5 HG2 LYS 78 - H PHE 57 far 0 41 0 - 8.3-10.1 HB3 LYS 65 - H ASN 18 far 0 92 0 - 8.3-11.1 Violated in 7 structures by 0.03 A. Peak 46 from nnoeabs.peaks (1.24, 8.78, 121.13 ppm; 4.57 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 17 + H ASN 18 OK 100 100 100 100 3.4-4.6 4.9=81, 1333/43=77...(8) HG13 ILE 35 - H PHE 57 far 0 51 0 - 7.3-9.3 HB3 LEU 23 - H ASN 18 far 0 81 0 - 8.2-10.5 HG3 LYS 65 - H ASN 18 far 0 71 0 - 9.0-13.6 HB3 LEU 23 - H PHE 57 far 0 38 0 - 9.1-10.6 QG2 THR 83 - H ASN 18 far 0 68 0 - 9.3-19.4 HB2 LEU 79 - H PHE 57 far 0 48 0 - 9.8-11.0 QD1 LEU 34 - H PHE 57 far 0 36 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 47 from nnoeabs.peaks (1.27, 8.78, 121.13 ppm; 4.73 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 17 + H ASN 18 OK 100 100 100 100 2.5-5.6 4.9=90, 1334/43=80...(9) HG3 LYS 56 + H PHE 57 OK 51 51 100 100 4.1-5.4 1.8/3994=72, 4.0/3991=69...(15) HG3 LYS 31 - H PHE 57 far 0 26 0 - 8.1-9.3 HB3 LEU 23 - H ASN 18 far 0 97 0 - 8.2-10.5 HG3 LYS 65 - H ASN 18 far 0 99 0 - 9.0-13.6 HB3 LEU 23 - H PHE 57 far 0 50 0 - 9.1-10.6 HB3 LYS 68 - H ASN 18 far 0 78 0 - 9.8-11.3 HB2 LEU 79 - H PHE 57 far 0 41 0 - 9.8-11.0 HB3 LYS 68 - H PHE 57 far 0 36 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 48 from nnoeabs.peaks (1.51, 8.78, 121.13 ppm; 5.02 A): 5 out of 7 assignments used, quality = 1.00: HD3 LYS 17 + H ASN 18 OK 95 100 95 100 2.3-6.2 3.0/46=75, 5.1/43=63...(10) * HD2 LYS 17 + H ASN 18 OK 90 100 90 99 2.9-6.4 3.0/46=75, 5.1/43=63...(9) HB2 LYS 56 + H PHE 57 OK 52 52 100 100 3.6-4.3 4.6=100 QB ALA 71 + H PHE 57 OK 50 50 100 100 4.0-4.6 2681/4.0=79, 5654/4.0=46...(15) HD2 LYS 56 + H PHE 57 OK 30 35 85 100 4.5-6.1 3.0/3994=66, 2625/4.6=56...(16) QB ALA 72 - H PHE 57 far 0 44 0 - 6.5-7.6 QB ALA 72 - H ASN 18 far 0 90 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 49 from nnoeabs.peaks (1.51, 8.78, 121.13 ppm; 5.02 A): 5 out of 7 assignments used, quality = 1.00: * HD3 LYS 17 + H ASN 18 OK 95 100 95 100 2.3-6.2 3.0/46=75, 5.1/43=63...(10) HD2 LYS 17 + H ASN 18 OK 90 100 90 99 2.9-6.4 3.0/46=75, 5.1/43=63...(9) HB2 LYS 56 + H PHE 57 OK 52 52 100 100 3.6-4.3 4.6=100 QB ALA 71 + H PHE 57 OK 50 50 100 100 4.0-4.6 2681/4.0=79, 5654/4.0=46...(15) HD2 LYS 56 + H PHE 57 OK 30 35 85 100 4.5-6.1 3.0/3994=66, 2625/4.6=56...(16) QB ALA 72 - H PHE 57 far 0 44 0 - 6.5-7.6 QB ALA 72 - H ASN 18 far 0 90 0 - 7.2-8.4 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 3.4-3.6 3.5=100 HA ALA 72 - H VAL 20 far 0 68 0 - 6.0-6.9 HA ALA 71 - H VAL 20 far 0 81 0 - 8.6-9.5 HA3 GLY 16 - H VAL 20 far 0 92 0 - 9.6-11.5 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 4 assignments used, quality = 0.99: * HB2 PRO 19 + H VAL 20 OK 98 100 100 98 2.9-3.7 3.5=72, 2.3/56=46...(12) HG2 PRO 19 + H VAL 20 OK 70 83 90 94 1.9-4.3 1.8/56=52, 2.3/58=42...(10) HB3 PRO 19 - H VAL 20 poor 20 100 20 - 3.9-4.4 HE3 LYS 68 - H VAL 20 far 0 99 0 - 5.8-6.7 Violated in 3 structures by 0.03 A. Peak 54 from nnoeabs.peaks (1.98, 7.59, 116.61 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.99: HB2 PRO 19 + H VAL 20 OK 97 100 100 97 2.9-3.7 3.5=72, 2.3/56=46...(12) HG2 PRO 19 + H VAL 20 OK 61 73 90 93 1.9-4.3 1.8/56=52, 2.3/58=42...(8) ! HB3 PRO 19 - H VAL 20 poor 19 100 20 97 3.9-4.4 3.5=72, 2.3/56=46...(10) HE3 LYS 68 - H VAL 20 far 0 100 0 - 5.8-6.7 Violated in 3 structures by 0.03 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 77 100 85 90 1.9-4.3 1.8/56=41, 2.3/58=34...(11) HB2 PRO 19 + H VAL 20 OK 76 83 100 92 2.9-3.7 3.5=54, 2.3/56=37...(11) HB VAL 20 + H VAL 20 OK 74 78 100 94 2.2-2.7 1491=55, 2.1/1501=50...(14) HB3 PRO 19 - H VAL 20 far 0 73 0 - 3.9-4.4 HB3 GLU 22 - H VAL 20 far 0 89 0 - 4.7-6.2 HE3 LYS 68 - H VAL 20 far 0 65 0 - 5.8-6.7 HB2 LEU 76 - H VAL 20 far 0 93 0 - 7.7-9.1 QE MET 48 - H VAL 20 far 0 60 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 56 from nnoeabs.peaks (1.87, 7.59, 116.61 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 19 + H VAL 20 OK 100 100 100 100 2.6-4.0 2.3/58=62, 2.3/57=56...(11) HB2 MET 11 - H VAL 20 far 0 65 0 - 5.3-11.9 HB3 MET 11 - H VAL 20 far 0 71 0 - 5.8-12.2 HB2 GLU 22 - H VAL 20 far 0 71 0 - 6.3-7.3 HB VAL 66 - H VAL 20 far 0 71 0 - 9.8-10.9 Violated in 13 structures by 0.07 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 2.6-3.9 1.8/58=83, 2.3/56=79...(17) 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 2.6-3.9 3831=72, 2.3/56=72...(17) HA ALA 67 - H VAL 20 far 0 98 0 - 9.1-10.0 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 2.5-3.1 958=71, 1491/61=47...(15) H LYS 17 - H MET 21 far 0 100 0 - 6.8-9.2 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 3.5-3.6 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 = 0.95: * HB VAL 20 + H MET 21 OK 95 100 100 95 2.3-3.0 3838=49, 1491/59=46...(9) HB3 GLU 22 - H MET 21 far 5 100 5 - 4.0-5.0 HG2 PRO 19 - H MET 21 far 0 78 0 - 4.5-6.6 HB2 LEU 76 - H MET 21 far 0 99 0 - 8.9-10.5 QE MET 48 - H MET 21 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 62 from nnoeabs.peaks (0.74, 7.12, 119.06 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 20 + H MET 21 OK 99 100 100 99 2.5-3.7 2.1/61=71, 4.3=50...(17) QG2 VAL 20 + H MET 21 OK 89 90 100 99 3.8-4.2 2.1/61=71, 4.3=50...(14) QD1 LEU 12 - H MET 21 far 0 100 0 - 5.4-9.8 QD1 LEU 30 - H MET 21 far 0 73 0 - 6.7-7.4 HG2 LYS 26 - H MET 21 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 63 from nnoeabs.peaks (0.73, 7.12, 119.06 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: * QG2 VAL 20 + H MET 21 OK 99 100 100 99 3.8-4.2 2.1/61=72, 1501/59=53...(14) QG1 VAL 20 + H MET 21 OK 90 90 100 99 2.5-3.7 2.1/61=72, 4.3=52...(17) QD1 LEU 12 - H MET 21 far 0 90 0 - 5.4-9.8 QD2 LEU 76 - H MET 21 far 0 93 0 - 6.3-7.6 HG2 LYS 26 - H MET 21 far 0 87 0 - 7.9-10.1 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 2.2-2.7 959=94, 574/67=38...(13) HD22 ASN 18 - H GLU 22 far 10 100 10 - 3.7-7.6 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 3.4-3.6 3.6=100 HB THR 83 - H ASP 88 far 0 60 0 - 5.8-14.1 HA ALA 74 - H ASP 88 far 0 79 0 - 8.7-26.4 Violated in 0 structures by 0.00 A. Peak 66 from nnoeabs.peaks (2.06, 8.23, 120.42 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.97: * HB2 MET 21 + H GLU 22 OK 92 100 95 97 3.1-4.3 1.8/67=62, 3842=52...(8) HG2 GLU 22 + H GLU 22 OK 68 98 70 99 1.9-4.4 1.8/583=65, 1569/581=50...(10) HB2 GLN 55 - H LYS 56 poor 15 32 45 - 3.1-4.4 QE MET 21 - H GLU 22 far 10 100 10 - 3.9-4.8 HG3 GLN 55 - H LYS 56 far 0 34 0 - 4.2-5.2 HB3 GLU 77 - H ASP 88 far 0 76 0 - 6.8-22.9 HA ALA 75 - H LYS 56 far 0 46 0 - 7.6-8.3 HG3 GLU 33 - H LYS 56 far 0 47 0 - 9.0-12.4 Violated in 16 structures by 0.15 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 2.2-4.0 3843=61, 1.8/3842=58...(9) HG2 GLN 55 - H LYS 56 far 0 38 0 - 4.8-5.3 HB VAL 52 - H LYS 56 far 0 42 0 - 6.6-8.3 Violated in 5 structures by 0.13 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 1.8-4.2 3844=100, 1.8/3845=100...(11) 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 3 assignments used, quality = 1.00: * HG3 MET 21 + H GLU 22 OK 100 100 100 100 1.8-4.8 3845=100, 1.8/3844=100...(12) HG3 GLU 25 + H GLU 22 OK 95 96 100 99 4.3-6.6 ~4164=70, ~4165=69...(9) HG3 GLU 77 - H ASP 88 far 0 81 0 - 7.5-24.5 Violated in 0 structures by 0.00 A. Peak 70 from nnoeabs.peaks (2.06, 8.23, 120.42 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.97: HB2 MET 21 + H GLU 22 OK 92 100 95 97 3.1-4.3 1.8/67=62, 3842=52...(8) HG2 GLU 22 + H GLU 22 OK 67 97 70 99 1.9-4.4 1.8/583=65, 3.0/581=50...(10) HB2 GLN 55 - H LYS 56 poor 16 35 45 - 3.1-4.4 ! QE MET 21 - H GLU 22 far 10 100 10 - 3.9-4.8 HG3 GLN 55 - H LYS 56 far 0 36 0 - 4.2-5.2 HB3 GLU 77 - H ASP 88 far 0 74 0 - 6.8-22.9 HA ALA 75 - H LYS 56 far 0 47 0 - 7.6-8.3 HG3 GLU 33 - H LYS 56 far 0 47 0 - 9.0-12.4 Violated in 16 structures by 0.15 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 2.4-3.0 960=100, 3.0/72=53...(13) Violated in 0 structures by 0.00 A. Peak 72 from nnoeabs.peaks (3.89, 8.38, 119.18 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 22 + H LEU 23 OK 100 100 100 100 3.5-3.6 3.6=96, 3.0/960=56...(10) HA LEU 73 - H LEU 23 far 0 76 0 - 5.8-6.9 HA ALA 69 - H LEU 23 far 0 81 0 - 6.7-7.5 Violated in 20 structures by 0.05 A. Peak 73 from nnoeabs.peaks (1.84, 8.38, 119.18 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 22 + H LEU 23 OK 100 100 100 100 3.4-4.1 1.8/74=74, 3848=62...(9) HG3 PRO 19 - H LEU 23 far 0 71 0 - 6.1-7.0 Violated in 19 structures by 0.39 A. Peak 74 from nnoeabs.peaks (1.94, 8.38, 119.18 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 22 + H LEU 23 OK 100 100 100 100 2.0-3.7 1.8/73=69, 1569/75=53...(9) HB VAL 20 - H LEU 23 far 0 100 0 - 5.7-6.3 HG2 PRO 19 - H LEU 23 far 0 89 0 - 5.9-7.0 HB2 LEU 76 - H LEU 23 far 0 100 0 - 6.1-7.3 Violated in 14 structures by 0.09 A. Peak 75 from nnoeabs.peaks (2.07, 8.38, 119.18 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.99: * HG2 GLU 22 + H LEU 23 OK 99 100 100 99 2.2-3.7 1569/74=54, 1.8/76=54...(9) HB3 GLU 25 - H LEU 23 far 0 63 0 - 5.1-6.0 HB2 MET 21 - H LEU 23 far 0 98 0 - 5.4-6.4 QE MET 21 - H LEU 23 far 0 97 0 - 6.3-7.2 HA ALA 75 - H LEU 23 far 0 92 0 - 9.0-10.3 Violated in 1 structures by 0.02 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 1.8-4.4 1.8/75=90, 1565/74=74...(9) HB3 GLU 25 - H LEU 23 far 0 76 0 - 5.1-6.0 Violated in 1 structures by 0.02 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 2.4-2.9 961=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 3.5-3.6 3.6=100 HA ALA 72 - H ASN 24 far 0 57 0 - 6.6-7.4 HA LEU 73 - H ASN 24 far 0 85 0 - 7.8-9.1 HA LEU 76 - H ASN 24 far 0 98 0 - 8.1-8.9 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 = 0.99: * HB2 LEU 23 + H ASN 24 OK 99 100 100 99 2.4-3.0 1.8/80=62, 586/77=57...(12) HB2 GLU 25 - H ASN 24 far 0 76 0 - 5.8-6.3 HE3 LYS 68 - H ASN 24 far 0 60 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 80 from nnoeabs.peaks (1.26, 7.74, 116.98 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 23 + H ASN 24 OK 100 100 100 100 3.6-4.1 1.8/79=85, 587/77=67...(10) HG3 LYS 17 - H ASN 24 far 0 97 0 - 7.3-11.9 HG2 LYS 17 - H ASN 24 far 0 81 0 - 7.6-12.1 HB2 LEU 79 - H ASN 24 far 0 99 0 - 9.7-10.7 Violated in 12 structures by 0.05 A. Peak 81 from nnoeabs.peaks (1.61, 7.74, 116.98 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 23 + H ASN 24 OK 100 100 100 100 3.2-4.5 2.1/82=84, 3.0/79=82...(7) HG LEU 73 - H ASN 24 far 0 99 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 82 from nnoeabs.peaks (0.91, 7.74, 116.98 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 23 + H ASN 24 OK 100 100 100 100 3.7-4.8 589/77=68, 3.1/79=68...(11) HD3 LYS 26 - H ASN 24 far 5 92 5 - 4.5-6.7 QG2 VAL 52 - H ASN 24 far 0 68 0 - 5.7-7.9 HB3 LEU 30 - H ASN 24 far 0 92 0 - 6.1-7.3 QD1 LEU 87 - H ASN 24 far 0 83 0 - 9.5-21.4 Violated in 17 structures by 0.23 A. Peak 83 from nnoeabs.peaks (0.79, 7.74, 116.98 ppm; 3.88 A): 2 out of 5 assignments used, quality = 0.98: * QD1 LEU 23 + H ASN 24 OK 90 100 90 100 4.0-4.8 2.1/82=65, 3.1/79=62...(8) QD1 LEU 30 + H ASN 24 OK 76 87 100 87 3.3-4.0 6079/81=36, 6032/3.6=29...(9) QD2 LEU 79 - H ASN 24 far 0 100 0 - 9.1-11.1 QD1 LEU 73 - H ASN 24 far 0 96 0 - 9.1-10.2 HG3 LYS 68 - H ASN 24 far 0 92 0 - 9.6-11.8 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 2.4-2.7 962=100, 593/86=44...(13) 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 - 6.6-6.8 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 2 assignments used, quality = 0.98: * HB2 ASN 24 + H GLU 25 OK 98 100 100 98 2.9-3.4 1.8/87=69, 593/962=62...(6) HB3 PHE 80 - H GLU 25 far 0 96 0 - 9.6-10.9 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 5 assignments used, quality = 0.99: * HB3 ASN 24 + H GLU 25 OK 99 100 100 99 3.4-3.8 1.8/86=78, 594/962=68...(6) HE2 LYS 17 - H GLU 25 far 0 97 0 - 7.4-12.7 HE3 LYS 17 - H GLU 25 far 0 100 0 - 7.6-12.2 HB3 ASN 18 - H GLU 25 far 0 100 0 - 8.0-9.7 HB2 ASN 18 - H GLU 25 far 0 100 0 - 9.3-11.1 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 2.2-2.4 963=99, 600/93=38...(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 3.4-3.5 3.6=100 HA PRO 19 - H LYS 26 far 0 92 0 - 7.4-8.2 HA ALA 72 - H LYS 26 far 0 97 0 - 9.0-9.5 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 = 1.00: * HB2 GLU 25 + H LYS 26 OK 100 100 100 100 3.8-4.3 1.8/93=77, 3862=72...(8) HB2 LEU 23 - H LYS 26 far 0 76 0 - 5.2-5.6 HB2 PRO 19 - H LYS 26 far 0 95 0 - 8.8-9.4 HB3 PRO 19 - H LYS 26 far 0 98 0 - 9.3-10.0 Violated in 18 structures by 0.28 A. Peak 93 from nnoeabs.peaks (2.10, 7.27, 116.25 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 25 + H LYS 26 OK 99 100 100 99 2.9-3.7 1.8/92=70, 600/90=67...(9) HG2 GLU 22 - H LYS 26 poor 13 63 20 - 3.9-7.2 HG3 GLU 22 - H LYS 26 far 0 76 0 - 4.9-7.4 Violated in 10 structures by 0.01 A. Peak 94 from nnoeabs.peaks (2.22, 7.27, 116.25 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 25 + H LYS 26 OK 100 100 100 100 2.8-4.7 3864=89, 601/90=85...(9) Violated in 2 structures by 0.00 A. Peak 95 from nnoeabs.peaks (2.44, 7.27, 116.25 ppm; 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=93, 602/90=89...(10) HG3 MET 21 - H LYS 26 far 0 96 0 - 7.6-9.7 Violated in 6 structures by 0.01 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...(11) 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 98 from nnoeabs.peaks (1.31, 8.16, 120.88 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 26 + H ARG 27 OK 100 100 100 100 3.5-4.1 1.8/99=87, 4.3=66...(8) Violated in 19 structures by 0.16 A. Peak 99 from nnoeabs.peaks (1.52, 8.16, 120.88 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.98: * HB3 LYS 26 + H ARG 27 OK 98 100 100 98 2.5-2.9 1.8/98=55, 606/96=52...(13) HG3 ARG 27 - H ARG 27 far 5 100 5 - 3.5-4.7 HG LEU 30 - H ARG 27 far 0 78 0 - 4.2-5.2 QB ALA 72 - H ARG 27 far 0 71 0 - 7.1-7.9 HD3 LYS 17 - H ARG 27 far 0 98 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 100 from nnoeabs.peaks (0.75, 8.16, 120.88 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.73: QD1 LEU 30 + H ARG 27 OK 73 78 100 93 2.9-3.6 2.1/103=59, 4584/615=36...(12) ! HG2 LYS 26 - H ARG 27 far 5 100 5 - 3.5-5.1 QD1 LEU 79 - H ARG 27 far 0 97 0 - 5.6-7.4 QG1 VAL 20 - H ARG 27 far 0 100 0 - 8.1-9.0 QG2 VAL 20 - H ARG 27 far 0 87 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 101 from nnoeabs.peaks (1.21, 8.16, 120.88 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + H ARG 27 OK 100 100 100 100 3.6-4.9 2.9/99=80, 608/96=79...(10) QG2 THR 83 - H ARG 27 far 0 99 0 - 9.4-15.3 Violated in 2 structures by 0.05 A. Peak 102 from nnoeabs.peaks (0.85, 8.16, 120.88 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: * HD2 LYS 26 + H ARG 27 OK 95 100 95 100 4.5-5.3 3.6/99=67, 609/96=67...(7) QD2 LEU 30 + H ARG 27 OK 84 85 100 99 3.7-4.3 2.1/100=84, 6205=33...(12) QB ALA 75 - H ARG 27 far 0 85 0 - 6.3-7.3 QD2 LEU 73 - H ARG 27 far 0 97 0 - 9.5-12.6 QD2 LEU 85 - H ARG 27 far 0 95 0 - 9.8-22.5 Violated in 0 structures by 0.00 A. Peak 103 from nnoeabs.peaks (0.90, 8.16, 120.88 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.59: QD2 LEU 30 + H ARG 27 OK 59 60 100 99 3.7-4.3 2.1/100=80, 4546/615=49...(11) ! HD3 LYS 26 - H ARG 27 far 10 100 10 - 4.4-5.6 QD2 LEU 23 - H ARG 27 far 0 92 0 - 5.2-6.2 QD1 LEU 76 - H ARG 27 far 0 89 0 - 6.3-7.5 QB ALA 75 - H ARG 27 far 0 60 0 - 6.3-7.3 HB3 LEU 30 - H ARG 27 far 0 100 0 - 6.5-7.2 Violated in 4 structures by 0.04 A. Peak 106 from nnoeabs.peaks (8.16, 8.35, 122.42 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + H ARG 28 OK 100 100 100 100 4.3-4.4 965=98, 3.0/107=79...(12) Violated in 20 structures by 0.39 A. Peak 107 from nnoeabs.peaks (4.62, 8.35, 122.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.91: * HA ARG 27 + H ARG 28 OK 91 100 100 91 2.2-2.7 3875=53, 3.0/109=42...(11) HA ASN 24 - H ARG 28 far 0 97 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 108 from nnoeabs.peaks (1.77, 8.35, 122.42 ppm; 2.84 A): 2 out of 3 assignments used, quality = 0.95: HB3 ARG 28 + H ARG 28 OK 86 98 100 88 2.7-3.4 4.0=36, 1.8/1822=28...(12) HB2 ARG 28 + H ARG 28 OK 67 97 80 87 2.2-4.0 4.0=36, 1.8/1830=28...(13) ! HB2 ARG 27 - H ARG 28 far 5 100 5 - 3.5-4.3 Violated in 4 structures by 0.01 A. Peak 109 from nnoeabs.peaks (1.70, 8.35, 122.42 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.93: * HB3 ARG 27 + H ARG 28 OK 93 100 100 93 1.9-3.4 3.0/107=49, 4.2=36...(9) HB2 LEU 30 - H ARG 28 far 0 99 0 - 6.6-7.7 HB3 LYS 31 - H ARG 28 far 0 100 0 - 10.0-11.3 Violated in 19 structures by 0.15 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 4.1-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 111 from nnoeabs.peaks (1.52, 8.35, 122.42 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.97: * HG3 ARG 27 + H ARG 28 OK 90 100 90 100 3.3-5.2 2.9/109=85, 4.1/107=67...(7) HG LEU 30 + H ARG 28 OK 71 78 95 95 4.5-5.3 2.1/4557=67, 2.1/4558=60...(6) HB3 LYS 26 - H ARG 28 far 0 100 0 - 6.4-6.8 QB ALA 72 - H ARG 28 far 0 71 0 - 9.8-10.9 Violated in 18 structures by 0.13 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 2.6-4.2 1.8/113=70, 3.5/109=65...(8) HD2 ARG 28 + H ARG 28 OK 68 76 90 99 1.9-4.9 4.0/624=46, 3.0/626=44...(16) HD3 ARG 28 + H ARG 28 OK 44 73 60 99 1.9-5.2 1.8/1854=48, 4.0/624=46...(16) 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 2.3-3.8 3.5/109=69, 1765/107=66...(10) 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 3.2-4.6 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 2.2-2.6 3882=89, 4559/3.0=28...(15) Violated in 0 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 89 100 90 99 2.4-4.4 3.0/115=61, 4.6=40...(20) HB3 ARG 28 + H GLY 29 OK 78 83 95 99 2.5-4.7 3.0/115=61, 4.6=40...(20) HB2 ARG 27 - H GLY 29 far 5 97 5 - 4.1-7.2 HB2 LYS 31 - H GLY 29 far 0 100 0 - 6.8-7.3 HG2 GLU 51 - H GLY 29 far 0 81 0 - 7.9-11.3 HG3 GLU 51 - H GLY 29 far 0 78 0 - 9.3-11.9 Violated in 1 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 94 100 95 99 2.5-4.7 3.0/115=61, 4.6=40...(20) HB2 ARG 28 + H GLY 29 OK 74 83 90 99 2.4-4.4 3.0/115=61, 4.6=40...(20) HB2 ARG 27 - H GLY 29 far 5 98 5 - 4.1-7.2 HB2 LYS 31 - H GLY 29 far 0 83 0 - 6.8-7.3 Violated in 1 structures by 0.03 A. Peak 118 from nnoeabs.peaks (1.66, 8.59, 108.95 ppm; 3.85 A): 2 out of 5 assignments used, quality = 1.00: HG3 ARG 28 + H GLY 29 OK 100 100 100 100 3.6-4.7 3.8/115=60, 4.9=49...(17) * HG2 ARG 28 + H GLY 29 OK 70 100 70 100 3.0-5.5 3.8/115=60, 4.9=49...(17) HD3 LYS 31 - H GLY 29 far 0 95 0 - 8.7-9.2 HB3 GLU 51 - H GLY 29 far 0 76 0 - 8.9-11.1 HD2 LYS 31 - H GLY 29 far 0 97 0 - 9.3-10.0 Violated in 6 structures by 0.02 A. Peak 119 from nnoeabs.peaks (1.66, 8.59, 108.95 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 28 + H GLY 29 OK 100 100 100 100 3.6-4.7 3.8/115=60, 4.9=49...(17) HG2 ARG 28 + H GLY 29 OK 70 100 70 100 3.0-5.5 3.8/115=60, 4.9=49...(17) HB2 LEU 30 - H GLY 29 far 9 60 15 - 4.6-6.0 HD3 LYS 31 - H GLY 29 far 0 97 0 - 8.7-9.2 HB3 GLU 51 - H GLY 29 far 0 81 0 - 8.9-11.1 HD2 LYS 31 - H GLY 29 far 0 98 0 - 9.3-10.0 Violated in 6 structures by 0.02 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 3.4-5.7 3887=95, 1855/115=90...(11) HD2 ARG 27 - H GLY 29 far 8 76 10 - 4.3-7.5 Violated in 12 structures by 0.07 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 3.5-5.9 1821/115=90, 1.8/120=82...(11) HD2 ARG 27 - H GLY 29 far 7 73 10 - 4.3-7.5 Violated in 12 structures by 0.13 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 1.9-2.5 967=100, 3882/4588=47...(5) H LEU 73 - H MET 11 far 0 55 0 - 8.3-16.4 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 2.9-3.4 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 3.1-3.5 3.6=100 HA ALA 69 - H MET 11 far 0 60 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 125 from nnoeabs.peaks (8.11, 8.49, 121.74 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 30 + H LYS 31 OK 100 100 100 100 4.4-4.5 968=100, 2.9/126=90...(8) Violated in 20 structures by 0.18 A. Peak 126 from nnoeabs.peaks (4.22, 8.49, 121.74 ppm; 2.65 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 30 + H LYS 31 OK 98 100 100 98 2.7-2.7 3891=80, 3.0/128=36...(11) HA ASP 53 - H LYS 31 far 0 96 0 - 8.2-9.0 Violated in 20 structures by 0.05 A. Peak 127 from nnoeabs.peaks (1.69, 8.49, 121.74 ppm; 3.02 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 30 + H LYS 31 OK 98 100 100 98 2.2-2.7 1.8/128=68, 3.0/126=53...(11) HB3 LYS 31 + H LYS 31 OK 96 98 100 98 3.0-3.1 1938=69, 1.8/641=59...(13) HB3 GLU 51 - H LYS 31 far 0 99 0 - 3.9-6.0 HD3 LYS 31 - H LYS 31 far 0 87 0 - 5.6-5.7 HD2 LYS 31 - H LYS 31 far 0 83 0 - 6.0-6.1 HB3 ARG 27 - H LYS 31 far 0 99 0 - 7.2-10.2 HG3 ARG 28 - H LYS 31 far 0 60 0 - 9.1-11.0 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 2.1-2.6 3.0/126=53, 1.8/645=39...(15) QD2 LEU 30 - H LYS 31 far 3 60 5 - 3.9-4.1 QD2 LEU 23 - H LYS 31 far 0 92 0 - 4.6-5.4 QB ALA 75 - H LYS 31 far 0 60 0 - 6.4-6.8 QD1 LEU 76 - H LYS 31 far 0 89 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 129 from nnoeabs.peaks (1.54, 8.49, 121.74 ppm; 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 2.1/3896=93, 3.0/128=89...(12) QB ALA 71 - H LYS 31 far 0 83 0 - 6.8-7.4 HD2 LYS 56 - H LYS 31 far 0 99 0 - 7.1-10.2 HG3 ARG 27 - H LYS 31 far 0 78 0 - 7.3-9.5 HB3 LYS 26 - H LYS 31 far 0 78 0 - 9.8-10.6 Violated in 20 structures by 0.17 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 2.1/3896=88, 3.1/128=80...(13) QD1 LEU 23 - H LYS 31 far 0 87 0 - 6.0-7.2 QG1 VAL 20 - H LYS 31 far 0 73 0 - 6.5-7.9 QD2 LEU 79 - H LYS 31 far 0 92 0 - 8.1-10.1 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 = 0.98: * QD2 LEU 30 + H LYS 31 OK 94 100 95 99 3.9-4.1 3896=75, 1912/126=61...(11) HB3 LEU 30 + H LYS 31 OK 59 60 100 98 2.1-2.6 3.0/126=58, 3.1/3896=43...(14) QB ALA 75 - H LYS 31 far 0 100 0 - 6.4-6.8 QD1 LEU 76 - H LYS 31 far 0 96 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 132 from nnoeabs.peaks (8.49, 8.68, 124.25 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + H TYR 32 OK 100 100 100 100 3.9-4.1 3.0/133=88, 969=88...(10) 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 = 0.94: * HA LYS 31 + H TYR 32 OK 94 100 100 94 2.1-2.2 3897=69, 3.0/134=26...(10) HA ASN 24 - H TYR 32 far 0 57 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 134 from nnoeabs.peaks (1.79, 8.68, 124.25 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 31 + H TYR 32 OK 100 100 100 100 3.9-4.0 3.0/133=74, 3898=71...(11) HB3 GLU 33 - H TYR 32 far 0 63 0 - 5.2-7.0 HB2 MET 48 - H TYR 32 far 0 99 0 - 6.8-8.8 HG2 GLU 51 - H TYR 32 far 0 81 0 - 7.4-9.4 HG3 GLU 51 - H TYR 32 far 0 78 0 - 8.3-9.7 Violated in 20 structures by 0.34 A. Peak 135 from nnoeabs.peaks (1.70, 8.68, 124.25 ppm; 3.72 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LYS 31 + H TYR 32 OK 100 100 100 100 4.3-4.4 3.0/133=77, 1.8/134=77...(11) HD2 LYS 31 + H TYR 32 OK 58 60 100 97 4.2-4.6 3.0/137=53, 3.6/134=50...(8) HD3 LYS 31 - H TYR 32 far 0 65 0 - 5.1-5.4 HB2 LEU 30 - H TYR 32 far 0 98 0 - 5.3-5.8 HB3 GLU 51 - H TYR 32 far 0 89 0 - 6.0-8.2 Violated in 20 structures by 0.21 A. Peak 136 from nnoeabs.peaks (1.41, 8.68, 124.25 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 31 + H TYR 32 OK 100 100 100 100 2.4-4.2 1.8/137=82, 3.7/133=76...(9) HB3 LEU 34 - H TYR 32 far 0 93 0 - 8.8-9.4 QB ALA 69 - H TYR 32 far 0 76 0 - 10.0-11.2 HD3 LYS 56 - H TYR 32 far 0 92 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 137 from nnoeabs.peaks (1.30, 8.68, 124.25 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + H TYR 32 OK 100 100 100 100 2.4-4.1 3.7/133=70, 1.8/136=68...(11) HB VAL 50 - H TYR 32 far 0 71 0 - 5.0-5.6 HB3 LYS 68 - H TYR 32 far 0 99 0 - 7.1-8.5 HG3 LYS 56 - H TYR 32 far 0 83 0 - 8.6-11.5 Violated in 3 structures by 0.03 A. Peak 138 from nnoeabs.peaks (1.67, 8.68, 124.25 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.83: HB3 LYS 31 + H TYR 32 OK 60 60 100 100 4.3-4.4 3.0/133=75, 1.8/134=74...(11) * HD2 LYS 31 + H TYR 32 OK 58 100 60 96 4.2-4.6 3.0/137=51, 3.6/134=48...(8) HD3 LYS 31 - H TYR 32 far 0 100 0 - 5.1-5.4 HB2 LEU 30 - H TYR 32 far 0 83 0 - 5.3-5.8 HB3 GLU 51 - H TYR 32 far 0 96 0 - 6.0-8.2 Violated in 20 structures by 0.30 A. Peak 139 from nnoeabs.peaks (1.67, 8.68, 124.25 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.85: HB3 LYS 31 + H TYR 32 OK 65 65 100 100 4.3-4.4 3.0/133=75, 1.8/134=74...(11) HD2 LYS 31 + H TYR 32 OK 58 100 60 96 4.2-4.6 3.0/137=51, 3.6/134=48...(8) ! HD3 LYS 31 - H TYR 32 far 0 100 0 - 5.1-5.4 HB2 LEU 30 - H TYR 32 far 0 87 0 - 5.3-5.8 HB3 GLU 51 - H TYR 32 far 0 97 0 - 6.0-8.2 Violated in 20 structures by 0.30 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 4.4-4.6 970=100, 3.0/143=93...(8) Violated in 1 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 = 0.99: * HA TYR 32 + H GLU 33 OK 99 100 100 99 2.2-2.3 3906=88, 3.0/144=27...(18) HA LEU 34 - H GLU 33 far 0 57 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 144 from nnoeabs.peaks (2.51, 9.44, 124.37 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 TYR 32 + H GLU 33 OK 100 100 100 100 3.9-4.2 3.0/143=80, 3907=71...(10) HG2 MET 48 - H GLU 33 far 0 90 0 - 5.6-6.2 Violated in 19 structures by 0.10 A. Peak 145 from nnoeabs.peaks (2.86, 9.44, 124.37 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 32 + H GLU 33 OK 100 100 100 100 2.8-3.2 3.0/143=87, 1.8/144=85...(8) Violated in 0 structures by 0.00 A. Peak 147 from nnoeabs.peaks (6.82, 9.44, 124.37 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * QD TYR 32 + H GLU 33 OK 100 100 100 100 4.0-4.4 4.6=82, 2.5/144=76...(16) Violated in 7 structures by 0.02 A. Peak 148 from nnoeabs.peaks (9.44, 8.79, 126.77 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 33 + H LEU 34 OK 100 100 100 100 4.4-4.5 2.9/149=88, 971=85...(11) H GLU 49 + H LEU 34 OK 95 97 100 98 4.6-5.0 4931/3.0=62, 726/4920=44...(12) 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 = 0.99: * HA GLU 33 + H LEU 34 OK 99 100 100 99 2.5-2.5 3911=90, 3.0/151=26...(12) Violated in 0 structures by 0.00 A. Peak 150 from nnoeabs.peaks (1.94, 8.79, 126.77 ppm; 3.06 A): 2 out of 5 assignments used, quality = 0.99: * HB2 GLU 33 + H LEU 34 OK 97 100 100 97 2.2-3.7 3.0/149=54, 3912=47...(9) QE MET 48 + H LEU 34 OK 67 96 75 94 3.4-4.2 4920=40, 6035/664=34...(11) HG3 GLU 49 - H LEU 34 far 0 90 0 - 7.1-8.6 HB VAL 47 - H LEU 34 far 0 96 0 - 7.7-8.1 HB2 GLU 51 - H LEU 34 far 0 71 0 - 9.1-10.7 Violated in 4 structures by 0.03 A. Peak 151 from nnoeabs.peaks (1.81, 8.79, 126.77 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 33 + H LEU 34 OK 100 100 100 100 2.2-3.9 3.0/149=79, 4.2=76...(11) HB2 MET 48 - H LEU 34 far 0 81 0 - 5.2-7.5 HB2 GLU 37 - H LEU 34 far 0 100 0 - 8.0-9.2 HG3 GLU 37 - H LEU 34 far 0 65 0 - 9.1-11.2 HB2 LYS 31 - H LEU 34 far 0 63 0 - 9.6-9.8 HG3 GLU 51 - H LEU 34 far 0 99 0 - 9.8-12.8 Violated in 1 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 3.2-4.6 3914=99, 1.8/153=84...(13) HE2 LYS 68 - H LEU 34 far 0 99 0 - 8.2-10.7 Violated in 14 structures by 0.28 A. Peak 153 from nnoeabs.peaks (2.06, 8.79, 126.77 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 33 + H LEU 34 OK 100 100 100 100 3.2-4.0 3915=69, 1.8/152=66...(13) Violated in 10 structures by 0.02 A. Peak 154 from nnoeabs.peaks (8.79, 8.98, 126.94 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + H ILE 35 OK 100 100 100 100 4.4-4.5 4.6=100 H PHE 57 - H ILE 35 far 0 99 0 - 9.9-10.6 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 = 0.99: * HA LEU 34 + H ILE 35 OK 99 100 100 99 2.2-2.3 3916=72, 2104/3921=37...(16) Violated in 0 structures by 0.00 A. Peak 156 from nnoeabs.peaks (2.00, 8.98, 126.94 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 34 + H ILE 35 OK 100 100 100 100 3.9-4.3 4.2=100 HB3 GLU 49 + H ILE 35 OK 54 76 75 95 4.7-5.8 4746/672=52, 3.7/4702=51...(7) HG2 GLU 49 - H ILE 35 far 0 81 0 - 6.9-8.1 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 2 assignments used, quality = 1.00: * HB3 LEU 34 + H ILE 35 OK 100 100 100 100 3.9-4.3 4.2=100 HB3 LYS 64 - H ILE 35 far 0 85 0 - 8.1-10.7 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 6 assignments used, quality = 1.00: * HG LEU 34 + H ILE 35 OK 100 100 100 100 2.5-3.3 2.1/3921=81, 4752/161=64...(11) QB ALA 71 - H ILE 35 far 0 100 0 - 6.5-7.0 HD3 LYS 64 - H ILE 35 far 0 98 0 - 6.6-9.7 HG2 GLU 37 - H ILE 35 far 0 95 0 - 7.8-8.7 HB2 ARG 45 - H ILE 35 far 0 99 0 - 9.5-11.9 HB3 LYS 44 - H ILE 35 far 0 68 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 159 from nnoeabs.peaks (1.06, 8.98, 126.94 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + H ILE 35 OK 100 100 100 100 4.1-4.5 2.1/3921=94, 3920=89...(12) QG2 THR 38 - H ILE 35 far 0 85 0 - 7.7-10.6 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 100 100 100 100 1.9-2.6 3921=66, 2104/155=49...(22) HG13 ILE 35 + H ILE 35 OK 94 95 100 99 1.9-3.9 1.8/672=49, 2138=45...(19) HD2 LYS 68 - H ILE 35 far 0 98 0 - 8.5-9.5 HD3 LYS 68 - H ILE 35 far 0 97 0 - 8.9-10.2 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 1.9-2.1 973=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 3.5-3.6 3.6=100 HA ARG 45 - H SER 36 far 0 100 0 - 8.4-9.5 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 6 assignments used, quality = 0.99: * HB ILE 35 + H SER 36 OK 99 100 100 99 2.7-3.1 3923=63, 670/161=47...(14) HB3 GLU 37 - H SER 36 far 0 96 0 - 4.3-5.3 HB3 LYS 78 - HE22 GLN 55 far 0 38 0 - 5.9-8.6 HB3 GLN 58 - H SER 36 far 0 87 0 - 6.5-7.8 HB2 GLU 49 - H SER 36 far 0 63 0 - 6.8-7.3 HG2 PRO 81 - HE22 GLN 55 far 0 33 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 164 from nnoeabs.peaks (0.82, 7.56, 112.17 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 47 + H SER 36 OK 98 100 100 98 2.9-3.8 2.1/4754=61, 3.9/4769=31...(14) QG2 VAL 47 + H SER 36 OK 81 89 95 96 3.4-4.0 2.1/4754=61, 4765/678=37...(10) ! QG2 ILE 35 - H SER 36 far 0 100 0 - 4.0-4.2 QD2 LEU 85 - HE22 GLN 55 far 0 33 0 - 7.6-22.1 HG3 LYS 68 - H SER 36 far 0 81 0 - 8.2-9.7 QD2 LEU 87 - HE22 GLN 55 far 0 27 0 - 9.4-21.5 Violated in 16 structures by 0.15 A. Peak 165 from nnoeabs.peaks (1.14, 7.56, 112.17 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 35 + H SER 36 OK 100 100 100 100 3.0-4.1 3.0/163=72, 672/161=63...(12) QG1 VAL 66 - H SER 36 far 0 68 0 - 9.9-11.2 Violated in 4 structures by 0.03 A. Peak 166 from nnoeabs.peaks (1.23, 7.56, 112.17 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.94: QD1 LEU 34 + H SER 36 OK 94 95 100 100 1.9-2.9 4688=79, 2.1/4752=57...(18) ! HG13 ILE 35 - H SER 36 far 15 100 15 - 2.6-4.7 HB2 LEU 79 - HE22 GLN 55 far 0 25 0 - 4.9-7.2 HD2 LYS 68 - H SER 36 far 0 100 0 - 9.7-10.8 HD3 LYS 68 - H SER 36 far 0 100 0 - 10.0-11.4 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 2.1-4.1 3927=87, 2.1/165=81...(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 - 8.0-12.1 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 2.3-2.5 3928=100, 3.0/3929=40...(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 1 assignment used, quality = 1.00: * HB2 SER 36 + H GLU 37 OK 100 100 100 100 3.5-4.0 3929=100, 3.0/3928=78...(6) Violated in 0 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 3.6-4.0 4.5=100 Violated in 0 structures by 0.00 A. Peak 172 from nnoeabs.peaks (8.32, 8.48, 116.68 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: * H GLU 37 + H THR 38 OK 99 100 100 99 3.7-4.4 975=76, 2.9/173=75...(7) H LYS 64 - H THR 38 far 0 65 0 - 6.5-9.4 H ALA 60 - H THR 38 far 0 99 0 - 9.9-11.7 Violated in 17 structures by 0.14 A. Peak 173 from nnoeabs.peaks (4.82, 8.48, 116.68 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.94: * HA GLU 37 + H THR 38 OK 94 100 100 94 2.1-2.4 3.6=58, 2.9/172=34...(8) Violated in 0 structures by 0.00 A. Peak 174 from nnoeabs.peaks (1.81, 8.48, 116.68 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLU 37 + H THR 38 OK 100 100 100 100 2.7-4.5 3.0/173=73, 1.8/175=68...(7) HG3 GLU 37 + H THR 38 OK 60 63 100 96 2.7-4.3 3.8/173=58, 3.0/175=53...(7) HB2 LYS 44 - H THR 38 far 0 100 0 - 4.8-7.4 HB VAL 66 - H THR 38 far 0 65 0 - 9.0-10.4 HB2 LYS 91 - H THR 38 far 0 76 0 - 9.9-46.2 Violated in 2 structures by 0.00 A. Peak 175 from nnoeabs.peaks (1.86, 8.48, 116.68 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 37 + H THR 38 OK 100 100 100 100 3.9-4.3 4.4=81, 3.0/173=79...(7) HB ILE 35 - H THR 38 far 0 96 0 - 8.9-10.0 HB VAL 66 - H THR 38 far 0 85 0 - 9.0-10.4 Violated in 11 structures by 0.04 A. Peak 176 from nnoeabs.peaks (1.50, 8.48, 116.68 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.99: * HG2 GLU 37 + H THR 38 OK 99 100 100 99 2.3-4.4 2168/173=68, 3.0/175=60...(8) HB2 ARG 45 + H THR 38 OK 34 99 40 87 3.4-6.2 1.8/4783=46, 6180=37...(6) HD3 LYS 64 - H THR 38 far 0 78 0 - 7.2-11.5 HG LEU 34 - H THR 38 far 0 95 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 177 from nnoeabs.peaks (1.79, 8.48, 116.68 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.99: * HG3 GLU 37 + H THR 38 OK 98 100 100 98 2.7-4.3 3.8/173=61, 3.0/175=56...(7) HB2 GLU 37 + H THR 38 OK 63 63 100 100 2.7-4.5 3.0/173=76, 4.4=74...(6) HB2 LYS 44 - H THR 38 far 3 65 5 - 4.8-7.4 HB2 LYS 91 - H THR 38 far 0 100 0 - 9.9-46.2 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 - 6.4-9.6 HA HIS 42 - H GLY 39 far 0 83 0 - 7.1-10.7 HA ASN 63 - H GLY 39 far 0 97 0 - 7.8-10.0 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 2.0-4.3 3937=89, 2.1/3938=76...(6) HA3 GLY 40 + H GLY 39 OK 56 85 80 82 4.0-5.9 ~183=33, ~184=32...(6) 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 2.3-3.9 4.2=100 QD2 LEU 34 - H GLY 39 far 0 85 0 - 7.9-10.0 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 = 0.91: * HA2 GLY 39 + H GLY 40 OK 91 100 100 91 2.1-3.0 3.5=72, 1.8/184=61...(6) Violated in 0 structures by 0.00 A. Peak 184 from nnoeabs.peaks (4.27, 8.38, 108.25 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * HA3 GLY 39 + H GLY 40 OK 99 100 100 99 2.4-3.5 3.5=93, 1.8/183=79...(5) Violated in 10 structures by 0.03 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 2.3-3.6 3.6=100 HA ASP 43 + H ASP 43 OK 65 65 100 100 2.3-2.9 3.0=100 HA THR 38 - H ASP 43 far 0 83 0 - 6.5-10.8 HA ASN 63 - H ASP 43 far 0 97 0 - 8.8-12.1 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 2.0-4.5 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 1.9-4.7 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 2.6-4.4 978=85, 3.0/190=66, 4790/4791=18 Violated in 6 structures by 0.03 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 2.1-3.1 3.6=100 HA HIS 42 - H LYS 44 far 10 65 15 - 3.7-6.6 HA ASN 63 - H LYS 44 far 0 89 0 - 5.0-11.9 HA THR 38 - H LYS 44 far 0 99 0 - 5.1-9.1 Violated in 0 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 3.3-4.7 4.2=100 HB3 PHE 46 - H LYS 44 far 0 60 0 - 7.8-10.3 HB2 PHE 46 - H LYS 44 far 0 99 0 - 9.1-10.9 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 1.9-4.6 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 2.2-2.4 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 = 0.98: * HB2 PHE 46 + H VAL 47 OK 98 100 100 98 2.3-3.2 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; 3.72 A): 1 out of 2 assignments used, quality = 0.97: * HB3 PHE 46 + H VAL 47 OK 97 100 100 97 3.7-4.2 3.0/193=73, 4.2=68...(5) HG2 MET 48 - H VAL 47 far 0 81 0 - 5.3-6.1 Violated in 19 structures by 0.10 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 3.4-4.3 2.4/194=86, 2.4/195=84...(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 3.8-4.4 979=93, 3.0/199=92...(9) H GLN 58 - H MET 48 far 0 89 0 - 7.2-7.8 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...(15) Violated in 0 structures by 0.00 A. Peak 200 from nnoeabs.peaks (1.93, 9.23, 125.43 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 47 + H MET 48 OK 100 100 100 100 4.1-4.4 2.1/202=88, 3.0/199=77...(10) QE MET 48 - H MET 48 far 0 100 0 - 4.8-5.2 HG3 GLU 49 - H MET 48 far 0 100 0 - 6.9-7.9 HB2 GLU 33 - H MET 48 far 0 96 0 - 8.0-9.4 Violated in 20 structures by 0.42 A. Peak 201 from nnoeabs.peaks (0.84, 9.23, 125.43 ppm; 2.97 A): 1 out of 5 assignments used, quality = 0.83: QG1 VAL 47 + H MET 48 OK 83 85 100 98 2.5-3.1 3.2/199=46, 2.1/200=41...(21) ! QG2 VAL 47 - H MET 48 far 0 100 0 - 4.0-4.3 QG2 ILE 35 - H MET 48 far 0 89 0 - 5.9-6.9 QD2 LEU 73 - H MET 48 far 0 100 0 - 8.4-10.9 QB ALA 75 - H MET 48 far 0 63 0 - 9.5-10.1 Violated in 9 structures by 0.03 A. Peak 202 from nnoeabs.peaks (0.82, 9.23, 125.43 ppm; 2.97 A): 1 out of 5 assignments used, quality = 0.98: * QG1 VAL 47 + H MET 48 OK 98 100 100 98 2.5-3.1 3.2/199=46, 2.1/720=41...(23) QG2 VAL 47 - H MET 48 far 0 85 0 - 4.0-4.3 HG3 LYS 68 - H MET 48 far 0 85 0 - 5.2-6.4 QG2 ILE 35 - H MET 48 far 0 100 0 - 5.9-6.9 QD2 LEU 73 - H MET 48 far 0 87 0 - 8.4-10.9 Violated in 9 structures by 0.03 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 4.5-4.5 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 2.3-2.5 3957=74, 3.0/206=35...(17) 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 7 assignments used, quality = 0.98: * HB2 MET 48 + H GLU 49 OK 98 100 100 98 2.4-3.7 3.0/204=61, 4.7=39...(14) HB3 GLU 33 - H GLU 49 poor 20 81 35 70 3.7-5.2 3.0/4932=24, 3.0/6181=22...(7) QB ALA 74 - H GLU 49 far 0 87 0 - 8.0-8.8 HG3 GLU 51 - H GLU 49 far 0 92 0 - 8.4-10.6 HB2 GLU 37 - H GLU 49 far 0 78 0 - 9.0-10.9 HB2 LYS 31 - H GLU 49 far 0 99 0 - 9.4-9.7 HG2 GLU 51 - H GLU 49 far 0 93 0 - 9.4-10.6 Violated in 8 structures by 0.08 A. Peak 206 from nnoeabs.peaks (1.75, 9.43, 121.51 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 MET 48 + H GLU 49 OK 100 100 100 100 2.3-3.8 3.0/204=68, 4.7=47...(15) QB ALA 74 - H GLU 49 far 0 73 0 - 8.0-8.8 Violated in 5 structures by 0.02 A. Peak 207 from nnoeabs.peaks (2.53, 9.43, 121.51 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + H GLU 49 OK 100 100 100 100 4.7-5.1 3.0/206=80, 1.8/208=75...(13) HB2 TYR 32 - H GLU 49 far 0 90 0 - 5.7-6.2 HB3 PHE 46 - H GLU 49 far 0 81 0 - 8.2-9.6 Violated in 20 structures by 0.32 A. Peak 208 from nnoeabs.peaks (2.35, 9.43, 121.51 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 48 + H GLU 49 OK 100 100 100 100 4.7-4.9 3.0/206=83, 1.8/207=82...(14) Violated in 19 structures by 0.10 A. Peak 209 from nnoeabs.peaks (1.93, 9.43, 121.51 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 48 + H GLU 49 OK 100 100 100 100 3.1-3.7 2447/206=54, 2445/204=51...(17) HB2 GLU 33 + H GLU 49 OK 23 96 30 80 3.6-5.3 4653/4956=30...(8) HG3 GLU 49 - H GLU 49 far 15 100 15 - 4.2-4.9 HB VAL 47 - H GLU 49 far 0 100 0 - 6.6-6.9 Violated in 1 structures by 0.00 A. Peak 210 from nnoeabs.peaks (9.43, 9.16, 125.16 ppm; 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 3.0/211=89, 4.6=82...(13) H GLU 33 + H VAL 50 OK 90 97 95 99 4.8-5.3 6062/3.0=66, 4649/4.0=47...(12) 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 2.2-2.3 3963=75, 3.0/212=30...(16) Violated in 0 structures by 0.00 A. Peak 212 from nnoeabs.peaks (1.84, 9.16, 125.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 49 + H VAL 50 OK 100 100 100 100 3.8-4.2 3.0/211=74, 4.3=66...(14) HB ILE 35 - H VAL 50 far 0 63 0 - 8.7-9.2 HB3 LYS 78 - H VAL 50 far 0 71 0 - 9.8-10.6 Violated in 20 structures by 0.20 A. Peak 213 from nnoeabs.peaks (2.02, 9.16, 125.16 ppm; 3.30 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 49 + H VAL 50 OK 100 100 100 100 2.2-3.5 1.8/215=66, 3966=60...(18) * HB3 GLU 49 + H VAL 50 OK 70 100 70 99 3.9-4.3 3.0/211=60, 1.8/212=58...(13) HG3 GLN 55 - H VAL 50 far 0 83 0 - 8.1-10.8 HB2 GLN 55 - H VAL 50 far 0 85 0 - 8.2-10.3 HB2 LEU 23 - H VAL 50 far 0 100 0 - 8.2-9.9 HB2 LYS 78 - H VAL 50 far 0 73 0 - 9.7-10.1 HB2 LEU 34 - H VAL 50 far 0 76 0 - 9.9-10.7 Violated in 1 structures by 0.00 A. Peak 214 from nnoeabs.peaks (2.02, 9.16, 125.16 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLU 49 + H VAL 50 OK 100 100 100 100 2.2-3.5 1.8/215=66, 3966=60...(18) HB3 GLU 49 + H VAL 50 OK 70 100 70 99 3.9-4.3 3.0/211=60, 1.8/212=58...(13) HG3 GLN 55 - H VAL 50 far 0 78 0 - 8.1-10.8 HB2 GLN 55 - H VAL 50 far 0 81 0 - 8.2-10.3 HB2 LEU 23 - H VAL 50 far 0 100 0 - 8.2-9.9 HE3 LYS 68 - H VAL 50 far 0 60 0 - 8.5-9.9 HB2 LYS 78 - H VAL 50 far 0 78 0 - 9.7-10.1 HB2 LEU 34 - H VAL 50 far 0 81 0 - 9.9-10.7 Violated in 1 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 2.4-3.3 3967=62, 1.8/3966=59...(15) HB2 GLU 33 - H VAL 50 far 0 90 0 - 5.7-8.0 QE MET 48 - H VAL 50 far 0 100 0 - 6.0-6.8 HB VAL 47 - H VAL 50 far 0 100 0 - 9.5-9.9 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 4.2-4.5 3.0/217=91, 4.7=84...(10) H ASP 53 - H GLU 51 far 0 99 0 - 6.5-7.4 HE ARG 27 - H GLU 51 far 0 65 0 - 8.5-13.5 Violated in 3 structures by 0.01 A. Peak 217 from nnoeabs.peaks (4.75, 8.06, 129.13 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.92: * HA VAL 50 + H GLU 51 OK 92 100 100 92 2.1-2.2 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; 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 50 + H GLU 51 OK 100 100 100 100 4.0-4.3 2.1/220=86, 3.0/217=73...(13) HG3 LYS 31 - H GLU 51 poor 15 71 35 60 3.9-5.1 4.6/5087=29, 3.0/735=18...(5) Violated in 20 structures by 0.45 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 3.9-4.1 2.1/220=92, 4.3=78...(15) QD2 LEU 76 - H GLU 51 far 0 85 0 - 9.6-10.5 Violated in 18 structures by 0.11 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 2.1-2.9 3971=64, 3.2/217=45...(21) Violated in 1 structures by 0.00 A. Peak 221 from nnoeabs.peaks (8.06, 9.38, 126.81 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.94: * H GLU 51 + H VAL 52 OK 94 100 95 99 4.1-4.4 3.0/222=68, 983=54...(14) Violated in 20 structures by 0.67 A. Peak 222 from nnoeabs.peaks (5.29, 9.38, 126.81 ppm; 2.74 A): 1 out of 1 assignment used, quality = 0.99: * HA GLU 51 + H VAL 52 OK 99 100 100 99 2.1-2.2 3972=74, 3.0/221=33...(19) Violated in 0 structures by 0.00 A. Peak 223 from nnoeabs.peaks (1.97, 9.38, 126.81 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 51 + H VAL 52 OK 100 100 100 100 4.1-4.6 3.0/222=83, 1.8/224=78...(14) HB2 LYS 78 - H VAL 52 far 0 68 0 - 7.8-9.5 HB2 GLU 33 - H VAL 52 far 0 71 0 - 9.4-11.5 HB2 GLN 58 - H VAL 52 far 0 99 0 - 9.9-10.5 Violated in 20 structures by 0.31 A. Peak 224 from nnoeabs.peaks (1.68, 9.38, 126.81 ppm; 3.95 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 51 + H VAL 52 OK 100 100 100 100 4.2-4.6 3.0/222=80, 1.8/223=73...(14) HB2 LEU 30 - H VAL 52 far 10 99 10 - 4.8-6.8 HB3 LYS 31 - H VAL 52 far 0 89 0 - 6.3-6.9 HB3 ARG 27 - H VAL 52 far 0 92 0 - 6.6-9.6 HG2 LYS 78 - H VAL 52 far 0 87 0 - 7.3-10.7 HD3 LYS 31 - H VAL 52 far 0 97 0 - 8.7-9.6 HD2 LYS 31 - H VAL 52 far 0 96 0 - 9.8-10.5 Violated in 20 structures by 0.55 A. Peak 225 from nnoeabs.peaks (1.81, 9.38, 126.81 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLU 51 + H VAL 52 OK 99 100 100 99 2.8-4.3 3.9/222=49, 736/221=47...(16) HG3 GLU 51 + H VAL 52 OK 88 100 90 98 3.5-5.0 3.9/222=49, 3.0/224=45...(15) HB2 LYS 31 - H VAL 52 far 0 81 0 - 7.9-8.4 HD3 LYS 78 - H VAL 52 far 0 73 0 - 8.1-10.1 HG LEU 76 - H VAL 52 far 0 100 0 - 8.8-10.0 HB3 GLU 33 - H VAL 52 far 0 99 0 - 9.1-11.7 Violated in 2 structures by 0.01 A. Peak 226 from nnoeabs.peaks (1.81, 9.38, 126.81 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 51 + H VAL 52 OK 99 100 100 99 2.8-4.3 3.9/222=49, 737/221=47...(16) * HG3 GLU 51 + H VAL 52 OK 88 100 90 98 3.5-5.0 3.9/222=49, 3.0/224=45...(15) HB2 LYS 31 - H VAL 52 far 0 78 0 - 7.9-8.4 HD3 LYS 78 - H VAL 52 far 0 71 0 - 8.1-10.1 HG LEU 76 - H VAL 52 far 0 100 0 - 8.8-10.0 HB3 GLU 33 - H VAL 52 far 0 99 0 - 9.1-11.7 Violated in 2 structures by 0.01 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 4.3-4.5 3.0/228=91, 4.6=77...(11) Violated in 20 structures by 0.14 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 2.1-2.2 3977=58, 3.2/231=30...(12) Violated in 0 structures by 0.00 A. Peak 229 from nnoeabs.peaks (2.16, 9.15, 127.12 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 52 + H ASP 53 OK 100 100 100 100 3.8-4.3 4.4=100 HG2 GLN 55 + H ASP 53 OK 37 100 45 82 4.8-7.8 754/5143=55, 5159/985=26...(6) Violated in 0 structures by 0.00 A. Peak 230 from nnoeabs.peaks (0.94, 9.15, 127.12 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.91: * QG1 VAL 52 + H ASP 53 OK 91 100 100 91 2.1-2.8 3.2/228=51, 4.3=35...(11) QG2 VAL 52 - H ASP 53 far 0 100 0 - 3.9-4.1 Violated in 0 structures by 0.00 A. Peak 231 from nnoeabs.peaks (0.94, 9.15, 127.12 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.91: QG1 VAL 52 + H ASP 53 OK 91 100 100 91 2.1-2.8 3.2/228=51, 4.3=35...(11) ! QG2 VAL 52 - H ASP 53 far 0 100 0 - 3.9-4.1 QD2 LEU 23 - H ASP 53 far 0 68 0 - 6.3-7.1 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 2.6-2.8 985=100, 744/233=69...(13) HE ARG 27 - H GLY 54 far 0 85 0 - 5.1-9.4 H VAL 50 - H GLY 54 far 0 99 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 233 from nnoeabs.peaks (4.24, 8.78, 103.19 ppm; 3.00 A): 1 out of 2 assignments used, quality = 0.95: * HA ASP 53 + H GLY 54 OK 95 100 100 95 2.9-3.1 3981=79, 744/985=48...(6) HA LEU 30 - H GLY 54 far 0 96 0 - 5.1-5.7 Violated in 14 structures by 0.03 A. Peak 234 from nnoeabs.peaks (2.90, 8.78, 103.19 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 53 + H GLY 54 OK 100 100 100 100 3.9-4.5 3.0/233=85, 4.6=84...(6) Violated in 4 structures by 0.01 A. Peak 235 from nnoeabs.peaks (2.78, 8.78, 103.19 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 53 + H GLY 54 OK 100 100 100 100 4.0-4.5 4.6=100 HE3 LYS 56 - H GLY 54 poor 17 60 45 64 4.5-8.8 5177/986=16, 3.0/3997=15...(10) HB3 PHE 57 - H GLY 54 far 0 81 0 - 8.7-10.0 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 2.4-3.1 986=100, 748/3.6=48...(16) H PHE 57 - H GLN 55 far 0 90 0 - 6.5-7.5 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 3.3-3.5 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 2.8-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 239 from nnoeabs.peaks (8.02, 8.20, 120.64 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + H LYS 56 OK 100 100 100 100 4.4-4.5 987=100, 2.9/240=88...(11) Violated in 20 structures by 0.33 A. Peak 240 from nnoeabs.peaks (4.42, 8.20, 120.64 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.96: * HA GLN 55 + H LYS 56 OK 96 100 100 96 2.1-2.3 3986=76, 3.0/242=31...(11) Violated in 0 structures by 0.00 A. Peak 241 from nnoeabs.peaks (2.04, 8.20, 120.64 ppm; 3.27 A): 2 out of 9 assignments used, quality = 0.58: * HB2 GLN 55 + H LYS 56 OK 44 100 45 97 3.1-4.4 1.8/242=71, 3.0/240=63...(6) HB2 MET 21 + H GLU 22 OK 25 32 95 82 3.1-4.3 4.6=35, 1.8/3843=29...(7) QE MET 21 - H GLU 22 far 5 35 15 - 3.9-4.8 HG3 GLN 55 - H LYS 56 far 0 100 0 - 4.2-5.2 HB2 LEU 23 - H GLU 22 far 0 32 0 - 4.4-5.4 HG2 GLU 49 - H LYS 56 far 0 81 0 - 5.5-6.6 HA ALA 75 - H LYS 56 far 0 92 0 - 7.6-8.3 HB3 GLU 49 - H LYS 56 far 0 85 0 - 7.9-8.7 HG3 GLU 33 - H LYS 56 far 0 76 0 - 9.0-12.4 Violated in 10 structures by 0.09 A. Peak 242 from nnoeabs.peaks (1.75, 8.20, 120.64 ppm; 3.25 A): 1 out of 7 assignments used, quality = 0.96: * HB3 GLN 55 + H LYS 56 OK 96 100 100 96 3.3-3.6 3.0/240=62, 3988=54...(7) HB3 LYS 17 - H GLU 22 far 2 22 10 - 3.1-6.0 HB2 LYS 17 - H GLU 22 far 0 24 0 - 4.5-7.6 QB ALA 74 - H LYS 56 far 0 68 0 - 7.5-8.6 QE MET 11 - H GLU 22 far 0 35 0 - 7.9-13.9 HB2 LEU 73 - H GLU 22 far 0 47 0 - 8.3-10.7 HB2 ARG 27 - H GLU 22 far 0 26 0 - 9.5-10.9 Violated in 20 structures by 0.23 A. Peak 243 from nnoeabs.peaks (2.17, 8.20, 120.64 ppm; 4.02 A): 2 out of 3 assignments used, quality = 0.59: HB3 MET 21 + H GLU 22 OK 37 38 100 97 2.2-4.0 4.6=65, 1.8/3842=46...(10) * HG2 GLN 55 + H LYS 56 OK 35 100 35 100 4.8-5.3 2.9/242=74, 2573/240=69...(7) HB VAL 52 - H LYS 56 far 0 100 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 244 from nnoeabs.peaks (2.04, 8.20, 120.64 ppm; 3.27 A): 2 out of 10 assignments used, quality = 0.58: HB2 GLN 55 + H LYS 56 OK 44 100 45 97 3.1-4.4 1.8/242=71, 3.0/240=63...(6) HB2 MET 21 + H GLU 22 OK 26 34 95 82 3.1-4.3 4.6=35, 1.8/3843=29...(7) HG2 GLU 22 - H GLU 22 poor 19 22 85 - 1.9-4.4 QE MET 21 - H GLU 22 far 5 36 15 - 3.9-4.8 ! HG3 GLN 55 - H LYS 56 far 0 100 0 - 4.2-5.2 HB2 LEU 23 - H GLU 22 far 0 31 0 - 4.4-5.4 HG2 GLU 49 - H LYS 56 far 0 78 0 - 5.5-6.6 HA ALA 75 - H LYS 56 far 0 93 0 - 7.6-8.3 HB3 GLU 49 - H LYS 56 far 0 83 0 - 7.9-8.7 HG3 GLU 33 - H LYS 56 far 0 78 0 - 9.0-12.4 Violated in 10 structures by 0.09 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 4.5-4.6 4.6=99, 3.0/3991=88...(12) H GLU 22 - H ASN 18 poor 13 26 90 57 3.9-6.1 4314/4.6=18, 988=16...(9) HE21 GLN 58 - H PHE 57 far 0 97 0 - 6.4-8.4 H LEU 79 - H PHE 57 far 0 98 0 - 9.0-9.9 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 3 assignments used, quality = 1.00: * HA LYS 56 + H PHE 57 OK 98 100 100 98 2.1-2.4 3991=67, 3.0/250=32...(20) HA PHE 57 + H PHE 57 OK 97 98 100 99 2.9-2.9 2.9=92, 3.0/256=37...(12) HA GLU 33 - H PHE 57 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 249 from nnoeabs.peaks (1.50, 8.80, 121.50 ppm; 3.87 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LYS 56 + H PHE 57 OK 100 100 100 100 3.6-4.3 1.8/250=78, 3.0/3991=69...(15) QB ALA 71 + H PHE 57 OK 84 85 100 99 4.0-4.6 2681/256=63...(15) HD3 LYS 17 + H ASN 18 OK 32 52 75 83 2.3-6.2 3.0/3824=25, 1380/3.6=24...(10) HD2 LYS 17 - H ASN 18 poor 13 52 25 - 2.9-6.4 QB ALA 72 - H PHE 57 far 0 99 0 - 6.5-7.6 QB ALA 72 - H ASN 18 far 0 52 0 - 7.2-8.4 HG LEU 79 - H PHE 57 far 0 68 0 - 7.6-8.8 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 8 assignments used, quality = 1.00: * HB3 LYS 56 + H PHE 57 OK 100 100 100 100 2.5-3.4 3.0/3991=65, 4.6=54...(17) HB3 LEU 12 - H ASN 18 poor 19 55 35 - 3.0-7.2 HD3 LYS 56 - H PHE 57 far 0 92 0 - 5.4-6.4 QB ALA 69 - H ASN 18 far 0 53 0 - 5.6-7.1 HG2 LYS 68 - H PHE 57 far 0 97 0 - 9.0-10.6 QB ALA 89 - H PHE 57 far 0 78 0 - 9.1-28.0 QB ALA 67 - H PHE 57 far 0 99 0 - 9.2-9.9 HG2 LYS 91 - H PHE 57 far 0 65 0 - 9.4-32.9 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 4.0-4.9 3994=86, 2.9/250=80...(15) QG2 VAL 66 - H ASN 18 far 0 31 0 - 8.5-10.8 Violated in 9 structures by 0.08 A. Peak 252 from nnoeabs.peaks (1.28, 8.80, 121.50 ppm; 4.67 A): 2 out of 9 assignments used, quality = 1.00: * HG3 LYS 56 + H PHE 57 OK 100 100 100 100 4.1-5.4 2.9/250=81, 1.8/251=81...(15) HG3 LYS 17 + H ASN 18 OK 49 51 95 100 2.5-5.6 4.9=87, 1334/3.6=72...(9) HG3 LYS 31 - H PHE 57 far 0 83 0 - 8.1-9.3 HB3 LEU 23 - H ASN 18 far 0 39 0 - 8.2-10.5 HG3 LYS 65 - H ASN 18 far 0 44 0 - 9.0-13.6 HB3 LEU 23 - H PHE 57 far 0 83 0 - 9.1-10.6 HB3 LYS 68 - H ASN 18 far 0 48 0 - 9.8-11.3 HB2 LEU 79 - H PHE 57 far 0 63 0 - 9.8-11.0 HB3 LYS 68 - H PHE 57 far 0 95 0 - 9.8-11.1 Violated in 2 structures by 0.00 A. Peak 253 from nnoeabs.peaks (1.53, 8.80, 121.50 ppm; 4.13 A): 3 out of 5 assignments used, quality = 0.98: QB ALA 71 + H PHE 57 OK 95 96 100 99 4.0-4.6 4991/5237=59...(15) * HD2 LYS 56 + H PHE 57 OK 40 100 40 100 4.5-6.1 2635/250=65...(16) HD3 LYS 17 + H ASN 18 OK 24 35 80 84 2.3-6.2 3.0/3824=28, 3.7/3822=24...(10) HD2 LYS 17 - H ASN 18 poor 14 35 40 - 2.9-6.4 HG LEU 30 - H PHE 57 far 0 99 0 - 9.8-10.6 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 = 0.92: HB3 LYS 56 + H PHE 57 OK 92 92 100 100 2.5-3.4 3.0/3991=70, 4.6=62...(17) HB3 LEU 12 - H ASN 18 poor 19 43 45 - 3.0-7.2 ! HD3 LYS 56 - H PHE 57 far 0 100 0 - 5.4-6.4 QB ALA 69 - H ASN 18 far 0 52 0 - 5.6-7.1 HG2 LYS 31 - H PHE 57 far 0 92 0 - 7.5-9.2 HG2 LYS 68 - H PHE 57 far 0 71 0 - 9.0-10.6 QB ALA 67 - H PHE 57 far 0 78 0 - 9.2-9.9 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 2.6-2.9 4.0=67, 2.5/773=66...(16) ! HE2 LYS 56 - H PHE 57 far 0 100 0 - 6.2-7.9 HE3 LYS 56 - H PHE 57 far 0 100 0 - 6.5-7.6 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 2.6-2.9 2.5/773=61, 1.8/770=61...(16) HE2 LYS 56 - H PHE 57 far 0 100 0 - 6.2-7.9 ! HE3 LYS 56 - H PHE 57 far 0 100 0 - 6.5-7.6 HB3 ASP 53 - H PHE 57 far 0 60 0 - 8.7-10.3 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 4.1-4.4 4.6=100 H LEU 34 - H VAL 47 far 0 44 0 - 7.6-8.2 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 2.1-2.2 4000=100, 3.0/259=31...(10) HA LYS 56 - H GLN 58 far 0 98 0 - 5.8-6.3 HA ASN 90 - H GLN 58 far 0 89 0 - 8.3-35.3 HA GLU 33 - H VAL 47 far 0 32 0 - 9.1-9.6 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 3.1-3.5 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 4.0-4.3 3.0/4000=89, 4.7=88...(9) HB2 ASN 90 - H GLN 58 far 0 63 0 - 6.8-37.2 HE2 LYS 56 - H GLN 58 far 0 96 0 - 7.9-10.1 HE3 LYS 56 - H GLN 58 far 0 99 0 - 8.4-10.4 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 4.2-4.5 4.5=93, 2704/4000=80...(8) Violated in 11 structures by 0.04 A. Peak 263 from nnoeabs.peaks (8.64, 8.84, 107.36 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + H GLY 59 OK 100 100 100 100 4.5-4.5 990=93, 3.0/264=88...(12) H VAL 47 - H GLY 59 far 0 89 0 - 6.5-6.9 Violated in 20 structures by 0.25 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 2.5-2.6 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; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 58 + H GLY 59 OK 100 100 100 100 3.6-3.8 1.8/266=79, 2.9/264=70...(12) HB2 GLU 33 - H GLY 59 far 0 87 0 - 8.7-10.6 Violated in 20 structures by 0.13 A. Peak 266 from nnoeabs.peaks (1.89, 8.84, 107.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + H GLY 59 OK 100 100 100 100 2.2-2.3 1.8/265=64, 2.9/264=63...(13) HB ILE 35 - H GLY 59 far 0 87 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 267 from nnoeabs.peaks (2.39, 8.84, 107.36 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 58 + H GLY 59 OK 100 100 100 100 4.2-4.5 4008=90, 1.8/268=81...(10) Violated in 11 structures by 0.02 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 3.0-3.5 4009=84, 2.9/266=77...(11) 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 3.9-4.4 991=89, 3.0/273=88...(14) Violated in 3 structures by 0.00 A. Peak 272 from nnoeabs.peaks (4.06, 8.31, 123.52 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 59 + H ALA 60 OK 100 100 100 100 2.3-3.2 4010=79, 1.8/273=77...(14) HA3 GLY 61 - H ALA 60 far 0 90 0 - 4.8-5.5 Violated in 1 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 2.1-2.9 4011=65, 1.8/272=58...(11) Violated in 4 structures by 0.01 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 4.1-4.5 4.6=100 H TYR 70 - H GLY 61 far 0 71 0 - 5.6-6.9 H LYS 64 - H GLY 61 far 0 85 0 - 6.6-7.8 H GLU 37 - H GLY 61 far 0 99 0 - 8.3-9.6 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 2.2-2.6 4012=89, 2.1/4013=56...(14) 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 4 assignments used, quality = 1.00: * QB ALA 60 + H GLY 61 OK 100 100 100 100 2.1-3.2 4013=100, 2.1/275=73...(13) HG3 ARG 45 - H GLY 61 far 15 99 15 - 3.0-6.4 HD3 LYS 44 - H GLY 61 far 0 85 0 - 8.3-11.3 HB3 LYS 68 - H GLY 61 far 0 89 0 - 8.9-10.0 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 2.1-3.4 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 2.1-3.4 3.6=100 HA LYS 91 - H SER 62 far 0 65 0 - 8.0-40.7 HA2 GLY 59 - H SER 62 far 0 90 0 - 8.1-9.3 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 1.9-2.6 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 2.8-3.7 4.3=64, 3.9/280=42 Violated in 1 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 2.5-4.5 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 3 assignments used, quality = 1.00: * HA ASN 63 + H LYS 64 OK 100 100 100 100 2.2-2.6 3.6=100 HA ASP 43 - H LYS 64 far 0 89 0 - 8.8-15.7 HA THR 38 - H LYS 64 far 0 97 0 - 9.2-10.8 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 2.0-4.2 4.4=85, 1.8/4021=45...(9) HE3 LYS 65 - H LYS 64 far 3 60 5 - 4.8-8.2 Violated in 1 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 1.9-3.7 4.4=100 HE3 LYS 65 - H LYS 64 far 11 76 15 - 4.8-8.2 HE2 LYS 65 - H LYS 64 far 8 85 10 - 4.8-8.5 HB3 TYR 32 - H LYS 64 far 0 99 0 - 9.6-11.3 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 3 assignments used, quality = 0.95: * H LYS 64 + H LYS 65 OK 89 100 100 89 2.8-3.0 996=34, 4.0/292=30...(11) H VAL 66 + H LYS 65 OK 57 60 100 95 2.8-3.0 300=60, 302/813=30...(16) H ALA 60 - H LYS 65 far 0 85 0 - 9.8-11.5 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 2.6-3.8 1.8/4024=44, 4.6=43...(6) QB ALA 67 - H LYS 65 far 0 98 0 - 4.6-5.0 HG2 LYS 68 - H LYS 65 far 0 99 0 - 5.7-7.8 QB ALA 69 - H LYS 65 far 0 76 0 - 6.2-6.7 HG2 LYS 44 - H LYS 65 far 0 99 0 - 9.7-16.6 Violated in 2 structures by 0.02 A. Peak 293 from nnoeabs.peaks (1.44, 7.85, 119.36 ppm; 3.17 A): 2 out of 6 assignments used, quality = 0.98: HG2 LYS 65 + H LYS 65 OK 89 100 90 99 2.4-4.4 3.0/813=56, 3.0/814=54...(18) * HB3 LYS 64 + H LYS 65 OK 86 100 100 86 2.2-3.6 1.8/292=60, 4024=34...(6) HD2 LYS 64 - H LYS 65 far 0 92 0 - 4.7-6.5 HB3 LEU 34 - H LYS 65 far 0 85 0 - 8.4-10.3 HD2 LYS 44 - H LYS 65 far 0 83 0 - 8.5-15.0 HB3 ARG 45 - H LYS 65 far 0 95 0 - 9.2-12.8 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 4.0-5.1 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 4.0-5.1 4.9=100 QG2 VAL 20 + H LYS 65 OK 59 73 90 90 6.0-7.1 ~5456=68, 5455/2.9=47...(4) 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 4 assignments used, quality = 0.97: HG2 LYS 65 + H LYS 65 OK 87 97 90 100 2.4-4.4 3.0/813=57, 3.0/814=55...(18) HB3 LYS 64 + H LYS 65 OK 80 92 100 87 2.2-3.6 1.8/292=62, 4.6=33...(6) ! HD2 LYS 64 - H LYS 65 far 0 100 0 - 4.7-6.5 HB3 ARG 45 - H LYS 65 far 0 100 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 300 from nnoeabs.peaks (7.85, 8.26, 120.89 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.98: * H LYS 65 + H VAL 66 OK 98 100 100 98 2.8-3.0 997=67, 813/302=48...(17) H LEU 12 - H ASP 88 far 0 63 0 - 5.8-31.2 H LEU 12 - H VAL 66 far 0 97 0 - 8.5-12.9 Violated in 3 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 10 assignments used, quality = 0.97: * HB2 LYS 65 + H VAL 66 OK 97 100 100 97 2.1-2.7 1.8/303=64, 4032=54...(12) QE MET 11 - H VAL 66 far 0 85 0 - 4.1-12.3 HB2 LYS 91 - H ASP 88 far 0 67 0 - 6.2-14.1 QE MET 11 - H ASP 88 far 0 52 0 - 6.4-26.0 HB2 MET 48 - H VAL 66 far 0 99 0 - 7.3-9.1 HB2 LYS 44 - H VAL 66 far 0 65 0 - 8.0-14.5 QB ALA 74 - H ASP 88 far 0 61 0 - 8.2-23.7 HD3 LYS 78 - H ASP 88 far 0 68 0 - 8.7-23.8 HG3 GLU 37 - H VAL 66 far 0 100 0 - 9.7-12.7 HB2 GLU 37 - H VAL 66 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 303 from nnoeabs.peaks (1.74, 8.26, 120.89 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: * HB3 LYS 65 + H VAL 66 OK 99 100 100 99 2.5-3.8 1.8/302=74, 4033=63...(14) HB2 LEU 73 - H ASP 88 far 0 53 0 - 6.0-26.4 HB3 MET 48 - H VAL 66 far 0 90 0 - 7.4-9.0 Violated in 18 structures by 0.14 A. Peak 304 from nnoeabs.peaks (1.45, 8.26, 120.89 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: * HG2 LYS 65 + H VAL 66 OK 100 100 100 100 3.5-5.0 3.0/302=81, 3.0/303=78...(11) HB3 LYS 64 - H VAL 66 far 5 100 5 - 4.9-5.9 HD2 LYS 64 - H VAL 66 far 0 97 0 - 7.0-9.0 HG LEU 12 - H VAL 66 far 0 87 0 - 7.5-13.5 HB3 ARG 45 - H VAL 66 far 0 99 0 - 8.1-12.2 HG LEU 12 - H ASP 88 far 0 53 0 - 9.4-32.5 HD2 LYS 44 - H VAL 66 far 0 71 0 - 9.6-14.7 HG3 LYS 78 - H ASP 88 far 0 63 0 - 9.7-25.5 Violated in 18 structures by 0.36 A. Peak 305 from nnoeabs.peaks (1.26, 8.26, 120.89 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 65 + H VAL 66 OK 100 100 100 100 2.4-4.7 3.0/302=83, 3.0/303=80...(12) HB3 LYS 68 - H VAL 66 far 0 60 0 - 6.2-7.0 HD3 LYS 44 - H VAL 66 far 0 65 0 - 9.5-16.5 Violated in 11 structures by 0.06 A. Peak 306 from nnoeabs.peaks (1.58, 8.26, 120.89 ppm; 4.28 A): 4 out of 10 assignments used, quality = 0.91: HB2 LEU 87 + H ASP 88 OK 48 48 100 100 3.6-4.5 4.2=100 HB2 LYS 68 + H VAL 66 OK 47 71 75 88 4.8-5.4 4.0/1049=49, 5513/998=46...(5) * HD2 LYS 65 + H VAL 66 OK 45 100 45 100 3.9-6.1 3.5/302=75, 3.5/303=72...(11) HD3 LYS 65 + H VAL 66 OK 40 100 40 100 3.3-6.2 3.5/302=75, 3.5/303=72...(11) HB3 LEU 85 - H ASP 88 far 3 60 5 - 5.1-9.4 HG LEU 85 - H ASP 88 far 2 38 5 - 4.9-9.3 HD3 LYS 14 - H ASP 88 far 0 67 0 - 5.6-24.3 HD2 LYS 14 - H ASP 88 far 0 67 0 - 6.4-26.1 HB2 LEU 12 - H VAL 66 far 0 81 0 - 8.4-13.7 HB2 LEU 12 - H ASP 88 far 0 48 0 - 8.5-29.7 Violated in 0 structures by 0.00 A. Peak 307 from nnoeabs.peaks (1.58, 8.26, 120.89 ppm; 4.28 A): 5 out of 11 assignments used, quality = 0.94: HB2 LEU 87 + H ASP 88 OK 53 53 100 100 3.6-4.5 4.2=100 HB2 LYS 68 + H VAL 66 OK 52 78 75 89 4.8-5.4 4.0/1049=49, 5513/998=46...(5) HD2 LYS 65 + H VAL 66 OK 45 100 45 100 3.9-6.1 3.5/302=75, 3.5/303=72...(11) * HD3 LYS 65 + H VAL 66 OK 40 100 40 100 3.3-6.2 3.5/302=75, 3.5/303=72...(11) HG LEU 87 + H ASP 88 OK 23 34 70 95 4.6-5.9 4.9=68, 3.7/4127=39...(7) HB3 LEU 85 - H ASP 88 far 3 64 5 - 5.1-9.4 HG LEU 85 - H ASP 88 far 2 43 5 - 4.9-9.3 HD3 LYS 14 - H ASP 88 far 0 68 0 - 5.6-24.3 HD2 LYS 14 - H ASP 88 far 0 68 0 - 6.4-26.1 HB2 LEU 12 - H VAL 66 far 0 87 0 - 8.4-13.7 HB2 LEU 12 - H ASP 88 far 0 53 0 - 8.5-29.7 Violated in 0 structures by 0.00 A. Peak 308 from nnoeabs.peaks (2.88, 8.26, 120.89 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.89: HB3 ASN 63 + H VAL 66 OK 84 85 100 99 2.5-4.9 6093/824=58, 5410/300=54...(13) HE3 LYS 65 + H VAL 66 OK 35 100 35 99 4.6-7.2 3.8/304=63, 3.8/305=62...(11) ! HE2 LYS 65 - H VAL 66 far 10 100 10 - 4.9-6.8 HE3 LYS 14 - H ASP 88 far 2 34 5 - 5.1-26.5 HB2 ASN 18 - H VAL 66 far 0 78 0 - 8.0-11.1 HB3 ASN 18 - H VAL 66 far 0 81 0 - 8.4-11.1 HB3 TYR 32 - H VAL 66 far 0 71 0 - 9.6-11.1 Violated in 2 structures by 0.01 A. Peak 309 from nnoeabs.peaks (2.88, 8.26, 120.89 ppm; 4.66 A): 3 out of 9 assignments used, quality = 0.93: HB3 ASN 63 + H VAL 66 OK 75 76 100 98 2.5-4.9 6093/824=55, 3.5/5476=52...(13) HB2 ASN 63 + H VAL 66 OK 57 60 100 96 3.2-5.1 3.5/5476=52, 5411/300=37...(11) * HE3 LYS 65 + H VAL 66 OK 35 100 35 99 4.6-7.2 3.8/304=63, 3.8/305=62...(11) HE2 LYS 65 - H VAL 66 far 10 100 10 - 4.9-6.8 HE3 LYS 14 - H ASP 88 far 2 41 5 - 5.1-26.5 HE2 LYS 14 - H ASP 88 far 2 36 5 - 4.3-25.3 HB2 ASN 18 - H VAL 66 far 0 68 0 - 8.0-11.1 HB3 ASN 18 - H VAL 66 far 0 71 0 - 8.4-11.1 HB3 TYR 32 - H VAL 66 far 0 60 0 - 9.6-11.1 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 2.8-3.0 998=100, 823/4041=50...(12) H LYS 64 - H ALA 67 far 0 60 0 - 4.7-5.0 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 3.5-3.6 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 2.2-2.5 4041=100, 823/998=63...(16) HB2 LYS 44 - H ALA 67 far 0 63 0 - 7.4-12.6 HB3 GLU 37 - H ALA 67 far 0 85 0 - 8.0-10.0 HB2 GLU 37 - H ALA 67 far 0 65 0 - 8.1-10.8 HG3 PRO 19 - H ALA 67 far 0 71 0 - 8.4-9.7 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 3.5-3.8 4042=100, 2.1/4041=85...(16) QD2 LEU 34 - H ALA 67 far 0 85 0 - 8.1-9.1 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 3.2-3.6 4043=100, 2.1/4041=81...(16) HG12 ILE 35 - H ALA 67 far 0 68 0 - 8.7-11.1 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 = 0.99: * H ALA 67 + H LYS 68 OK 99 100 100 99 2.7-3.0 999=72, 828/317=45...(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 3.5-3.6 3.6=100 HD3 PRO 19 - H LYS 68 far 0 98 0 - 7.9-10.3 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 5 assignments used, quality = 0.93: * QB ALA 67 + H LYS 68 OK 91 100 100 91 2.3-2.7 4045=48, 828/315=39...(12) HG2 LYS 68 + H LYS 68 OK 25 100 25 98 3.0-4.5 2.9/831=41, 2.9/832=38...(22) QB ALA 69 - H LYS 68 far 0 93 0 - 4.2-4.4 HB2 LYS 64 - H LYS 68 far 0 98 0 - 4.8-6.5 QB ALA 89 - H LYS 68 far 0 92 0 - 8.7-33.9 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 2.6-2.7 1000=100, 831/320=46...(17) 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 6 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...(12) HG LEU 73 - H ALA 69 far 0 90 0 - 5.9-7.2 HD3 LYS 65 - H ALA 69 far 0 78 0 - 6.3-8.8 HD2 LYS 65 - H ALA 69 far 0 71 0 - 6.5-8.8 HB2 LEU 12 - H ALA 69 far 0 100 0 - 6.9-12.2 HB2 LEU 87 - H ALA 69 far 0 100 0 - 10.0-31.8 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 3.0-3.6 1.8/320=75, 4048=63...(12) HG3 LYS 65 - H ALA 69 far 0 60 0 - 5.2-7.6 QB ALA 60 - H ALA 69 far 0 89 0 - 7.3-7.9 Violated in 6 structures by 0.01 A. Peak 322 from nnoeabs.peaks (1.37, 7.52, 119.82 ppm; 2.62 A): 1 out of 7 assignments used, quality = 0.80: QB ALA 69 + H ALA 69 OK 80 89 100 90 2.0-2.3 2.9=72, 3.6/328=27...(7) QB ALA 67 - H ALA 69 far 0 100 0 - 4.2-4.5 ! HG2 LYS 68 - H ALA 69 far 0 100 0 - 4.9-5.2 HB2 LYS 64 - H ALA 69 far 0 99 0 - 7.0-8.9 HB3 LEU 12 - H ALA 69 far 0 99 0 - 7.8-12.9 QB ALA 89 - H ALA 69 far 0 96 0 - 8.0-32.3 QB ALA 86 - H ALA 69 far 0 65 0 - 9.9-26.2 Violated in 0 structures by 0.00 A. Peak 323 from nnoeabs.peaks (0.80, 7.52, 119.82 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 68 + H ALA 69 OK 100 100 100 100 4.8-5.2 2.9/320=84, 2.9/321=82...(12) QD1 LEU 73 + H ALA 69 OK 21 65 40 81 4.7-7.8 6107/841=50...(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 - 8.9-10.0 Violated in 18 structures by 0.14 A. Peak 328 from nnoeabs.peaks (7.52, 8.33, 115.27 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + H TYR 70 OK 100 100 100 100 2.5-2.7 1001=88, 841/330=59...(14) H ASN 63 - H TYR 70 far 0 100 0 - 7.1-7.8 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 = 0.96: * QB ALA 69 + H TYR 70 OK 96 100 100 96 2.5-2.7 3.6=54, 841/328=48...(14) QB ALA 67 - H TYR 70 far 0 93 0 - 4.6-4.7 QB ALA 89 - H TYR 70 far 0 60 0 - 5.8-31.7 HG2 LYS 68 - H TYR 70 far 0 89 0 - 6.6-7.0 HB3 LEU 12 - H TYR 70 far 0 98 0 - 7.7-13.7 HB2 LYS 64 - H TYR 70 far 0 76 0 - 9.1-10.4 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 2.5-2.8 1002=82, 844/333=33...(14) H ALA 72 + H ALA 71 OK 93 95 100 99 2.2-2.8 337=84, 4063/850=42...(16) H ALA 60 - H ALA 71 far 0 71 0 - 4.2-6.0 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 3.4-3.6 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 1 assignment used, quality = 1.00: * HB2 TYR 70 + H ALA 71 OK 100 100 100 100 2.6-3.3 1.8/334=72, 4058=67...(18) 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 3.3-3.8 1.8/333=77, 4059=76...(16) 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 4.4-4.8 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 3 assignments used, quality = 0.98: * H ALA 71 + H ALA 72 OK 98 100 100 98 2.2-2.8 1003=52, 850/4063=48...(17) H ALA 89 - H ALA 72 far 0 83 0 - 7.4-33.6 H MET 11 - H ALA 72 far 0 68 0 - 8.5-15.9 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 2.8-2.9 2.9=100 * HA ALA 71 + H ALA 72 OK 98 100 100 98 3.4-3.6 3.6=63, 2.1/4063=59...(10) HA PRO 19 - H ALA 72 far 0 81 0 - 6.4-7.5 HA LEU 76 - H ALA 72 far 0 68 0 - 8.4-9.1 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 3 assignments used, quality = 0.98: * QB ALA 71 + H ALA 72 OK 94 100 100 94 2.5-3.1 4063=51, 850/337=36...(14) QB ALA 72 + H ALA 72 OK 61 65 100 93 2.1-2.3 2.9=66, 3.6/1004=26...(16) HB3 LEU 87 - H ALA 72 far 0 96 0 - 8.5-28.8 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 2.4-2.6 1004=100, 2.9/342=54...(19) H TYR 70 - H LEU 73 far 0 95 0 - 4.6-5.0 H ASN 90 - H LEU 73 far 0 60 0 - 9.4-32.7 Violated in 0 structures by 0.00 A. Peak 341 from nnoeabs.peaks (3.96, 8.57, 117.62 ppm; 3.48 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=93, 2.1/342=74...(9) HA ALA 71 + H LEU 73 OK 58 100 60 97 4.2-4.5 3.6/1004=51, 4211/343=44...(8) HA PRO 19 - H LEU 73 far 0 68 0 - 5.3-6.3 HA LEU 76 - H LEU 73 far 0 81 0 - 7.1-7.7 HA LEU 23 - H LEU 73 far 0 57 0 - 7.7-8.2 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 2.6-2.9 4065=80, 2.9/1004=52...(13) QB ALA 71 - H LEU 73 far 0 65 0 - 4.2-4.7 HB2 LEU 85 - H LEU 73 far 0 83 0 - 8.0-22.2 HG LEU 79 - H LEU 73 far 0 87 0 - 9.1-10.3 HB3 LYS 26 - H LEU 73 far 0 71 0 - 9.9-10.9 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 2.5-2.8 1005=90, 1084/350=51...(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 - 6.9-7.1 HA LEU 23 - H ALA 74 far 0 85 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 345 from nnoeabs.peaks (1.75, 7.80, 121.01 ppm; 2.63 A): 2 out of 5 assignments used, quality = 0.83: 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 OK 36 100 40 90 3.2-4.3 1.8/346=40, 856/343=31...(9) QE MET 11 - H ALA 74 far 0 92 0 - 5.8-16.2 HB3 MET 48 - H ALA 74 far 0 100 0 - 8.7-10.2 HB3 GLN 55 - H ALA 74 far 0 100 0 - 9.5-11.0 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 2 assignments used, quality = 1.00: * HB3 LEU 73 + H ALA 74 OK 100 100 100 100 2.4-3.7 4068=64, 1.8/4067=60...(9) HB3 LYS 91 - H ALA 74 far 0 90 0 - 6.5-30.3 Violated in 5 structures by 0.06 A. Peak 347 from nnoeabs.peaks (1.62, 7.80, 121.01 ppm; 3.76 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 73 + H ALA 74 OK 100 100 100 100 2.0-4.6 3185/346=69, 858/343=63...(9) HG LEU 87 - H ALA 74 far 0 98 0 - 6.1-24.6 HB2 LEU 87 - H ALA 74 far 0 83 0 - 7.0-26.7 HG LEU 85 - H ALA 74 far 0 93 0 - 7.3-20.2 HB3 LEU 85 - H ALA 74 far 0 63 0 - 7.7-20.9 HD3 LYS 91 - H ALA 74 far 0 87 0 - 7.8-30.1 HD2 LYS 91 - H ALA 74 far 0 85 0 - 8.0-31.1 HG LEU 23 - H ALA 74 far 0 99 0 - 8.2-9.0 HB2 LEU 12 - H ALA 74 far 0 83 0 - 9.2-16.1 HB2 LYS 68 - H ALA 74 far 0 90 0 - 9.6-10.8 Violated in 16 structures by 0.46 A. Peak 348 from nnoeabs.peaks (0.78, 7.80, 121.01 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + H ALA 74 OK 100 100 100 100 1.8-4.5 2.1/347=84, 4070=82...(12) QD1 LEU 23 - H ALA 74 far 0 96 0 - 5.5-6.9 QD2 LEU 79 - H ALA 74 far 0 98 0 - 6.7-8.8 QD1 LEU 30 - H ALA 74 far 0 99 0 - 7.7-8.8 HG3 LYS 68 - H ALA 74 far 0 65 0 - 9.6-11.2 Violated in 3 structures by 0.02 A. Peak 349 from nnoeabs.peaks (0.84, 7.80, 121.01 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 73 + H ALA 74 OK 100 100 100 100 3.2-4.8 2.1/347=76, 3167/3.6=67...(10) QB ALA 75 + H ALA 74 OK 60 60 100 100 4.1-4.6 2.9/350=78, 3.6/1082=57...(14) QD2 LEU 85 - H ALA 74 far 0 100 0 - 5.0-18.8 QD2 LEU 87 - H ALA 74 far 0 100 0 - 5.4-19.8 QG1 VAL 47 - H ALA 74 far 0 87 0 - 8.9-9.4 QD2 LEU 30 - H ALA 74 far 0 60 0 - 9.5-10.4 Violated in 11 structures by 0.02 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 2.4-2.9 1006=92, 3206/352=51...(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 3.4-3.5 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 9 assignments used, quality = 1.00: * QB ALA 74 + H ALA 75 OK 100 100 100 100 2.7-3.0 4073=72, 3206/350=47...(24) HB2 LEU 73 - H ALA 75 far 0 78 0 - 5.1-5.8 HB3 GLN 55 - H ALA 75 far 0 68 0 - 7.3-9.2 QE MET 11 - H ALA 75 far 0 99 0 - 7.8-16.8 HD3 LYS 78 - H ALA 75 far 0 99 0 - 8.0-8.9 HB2 ARG 27 - H ALA 75 far 0 100 0 - 8.5-10.6 HB2 LYS 91 - H ALA 75 far 0 89 0 - 9.3-27.4 HB3 MET 48 - H ALA 75 far 0 73 0 - 9.6-10.7 HB2 MET 48 - H ALA 75 far 0 87 0 - 9.8-11.2 Violated in 2 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 2.4-2.5 1007=100, 866/4075=55...(15) H GLU 25 - H LEU 76 far 0 100 0 - 9.4-10.4 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 5 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 - 5.3-6.1 HG2 GLU 22 - H LEU 76 far 0 92 0 - 6.3-8.8 HG3 GLN 55 - H LEU 76 far 0 93 0 - 8.1-11.4 HB2 GLN 55 - H LEU 76 far 0 92 0 - 8.4-11.4 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 99 100 100 99 2.5-2.9 4075=72, 866/1007=54...(16) QD1 LEU 76 + H LEU 76 OK 94 96 100 99 3.1-3.7 2.1/871=58, 2.1/873=48...(12) QD2 LEU 73 - H LEU 76 far 0 60 0 - 4.3-6.4 QD1 LEU 85 - H LEU 76 far 0 81 0 - 6.1-16.0 HD3 LYS 26 - H LEU 76 far 0 60 0 - 6.9-10.2 QD1 LEU 87 - H LEU 76 far 0 73 0 - 7.2-17.8 QD2 LEU 87 - H LEU 76 far 0 71 0 - 7.5-16.4 QD2 LEU 30 - H LEU 76 far 0 100 0 - 7.6-8.2 HD2 LYS 26 - H LEU 76 far 0 85 0 - 8.6-10.1 HB3 LEU 30 - H LEU 76 far 0 60 0 - 9.1-10.7 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 2.5-2.8 1008=92, 869/4077=40...(17) H ASP 82 - H GLU 77 far 0 100 0 - 7.8-8.4 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 60 63 100 96 3.7-4.5 4226=46, 3.9/5705=38...(9) HA ALA 72 - H GLU 77 far 0 81 0 - 6.8-7.2 HA LEU 23 - H GLU 77 far 0 98 0 - 7.6-8.4 HA ALA 71 - H GLU 77 far 0 68 0 - 8.3-8.7 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 8 assignments used, quality = 1.00: * HB2 LEU 76 + H GLU 77 OK 97 100 100 97 2.5-2.6 1.8/359=47, 4077=42...(12) HB2 GLU 77 + H GLU 77 OK 93 95 100 99 3.1-3.5 3263=70, 1.8/877=66...(9) HB3 PRO 81 - H GLU 77 far 0 73 0 - 6.6-8.4 HD2 LYS 78 - H GLU 77 far 0 71 0 - 6.8-7.3 HG2 PRO 19 - H GLU 77 far 0 93 0 - 7.7-10.2 HG3 PRO 81 - H GLU 77 far 0 68 0 - 8.2-8.9 HB3 GLU 22 - H GLU 77 far 0 100 0 - 8.4-11.0 HG3 PRO 84 - H GLU 77 far 0 100 0 - 9.6-16.4 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 3.3-3.6 1.8/4077=68, 4078=66...(10) HG LEU 79 - H GLU 77 far 0 95 0 - 5.8-7.6 HG3 LYS 78 - H GLU 77 far 0 99 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 360 from nnoeabs.peaks (1.81, 8.26, 115.68 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 76 + H GLU 77 OK 100 100 100 100 4.2-4.6 871/356=71, 3.0/359=69...(11) HD3 LYS 78 - H GLU 77 far 0 73 0 - 7.3-8.1 HB2 LYS 91 - H GLU 77 far 0 92 0 - 8.3-25.6 Violated in 19 structures by 0.23 A. Peak 361 from nnoeabs.peaks (0.88, 8.26, 115.68 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 76 + H GLU 77 OK 100 100 100 100 4.1-4.5 4080=71, 2.1/360=63...(11) QB ALA 75 + H GLU 77 OK 95 96 100 99 4.6-4.8 3.6/356=58, 2.9/1087=51...(12) QD1 LEU 85 - H GLU 77 far 10 98 10 - 4.7-14.0 QD1 LEU 87 - H GLU 77 far 0 96 0 - 5.4-17.6 HD3 LYS 26 - H GLU 77 far 0 89 0 - 8.4-11.5 QD2 LEU 30 - H GLU 77 far 0 96 0 - 9.5-10.1 Violated in 18 structures by 0.08 A. Peak 362 from nnoeabs.peaks (0.71, 8.26, 115.68 ppm; 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=79...(8) QD1 LEU 79 - H GLU 77 far 0 81 0 - 6.5-7.4 QG1 VAL 50 - H GLU 77 far 0 85 0 - 7.1-7.6 QG2 VAL 20 - H GLU 77 far 0 93 0 - 9.1-10.1 Violated in 20 structures by 0.21 A. Peak 363 from nnoeabs.peaks (8.26, 7.20, 115.52 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + H LYS 78 OK 100 100 100 100 2.5-2.6 1009=100, 3263/365=48...(15) H ASP 88 - H LYS 78 far 0 95 0 - 9.5-22.9 H ALA 86 - H LYS 78 far 0 95 0 - 9.9-17.5 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 365 from nnoeabs.peaks (1.96, 7.20, 115.52 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.95: * HB2 GLU 77 + H LYS 78 OK 95 100 100 95 3.1-3.8 4083=51, 1.8/4084=46...(7) HB2 LEU 76 - H LYS 78 far 0 95 0 - 4.7-4.8 HB3 PRO 81 - H LYS 78 far 0 97 0 - 5.4-7.4 HB2 PRO 19 - H LYS 78 far 0 81 0 - 8.5-10.1 HB3 PRO 19 - H LYS 78 far 0 71 0 - 8.5-10.5 Violated in 19 structures by 0.40 A. Peak 366 from nnoeabs.peaks (2.07, 7.20, 115.52 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.97: HA ALA 75 + H LYS 78 OK 91 92 100 99 3.4-3.6 4236/882=56, 4235=45...(14) * HB3 GLU 77 + H LYS 78 OK 69 100 70 99 4.2-4.3 1.8/365=76, 4084=58...(7) HG3 GLN 55 - H LYS 78 far 0 60 0 - 7.0-10.5 HG2 GLU 22 - H LYS 78 far 0 100 0 - 9.6-12.2 Violated in 4 structures by 0.01 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 2.1-3.4 4.9=92, 3277/365=91...(12) 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 3.8-4.2 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 2.6-2.8 1010=76, 883/372=38...(17) QE PHE 57 - H LEU 79 far 0 95 0 - 4.1-4.5 QD PHE 80 - H LEU 79 far 0 100 0 - 4.5-5.0 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 LEU 85 - H LEU 79 far 0 100 0 - 8.5-16.7 HA VAL 52 - H LEU 79 far 0 92 0 - 8.6-9.6 HA ASP 53 - H LEU 79 far 0 85 0 - 9.0-10.8 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 2.3-3.5 1.8/372=80, 4088=64...(16) HB3 PRO 81 - H LEU 79 far 0 73 0 - 5.9-7.7 HB2 LEU 23 - H LEU 79 far 0 78 0 - 9.3-10.1 HB2 PRO 19 - H LEU 79 far 0 93 0 - 9.8-11.3 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 2.0-3.8 1.8/371=63, 4089=59...(16) HG2 PRO 81 - H LEU 79 far 0 97 0 - 6.0-7.4 Violated in 4 structures by 0.10 A. Peak 373 from nnoeabs.peaks (1.70, 8.19, 115.31 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 78 + H LEU 79 OK 100 100 100 100 2.4-4.8 2.8/372=84, 2.8/371=79...(15) HB3 ARG 27 - H LEU 79 far 0 100 0 - 8.3-10.2 HB3 LYS 91 - H LEU 79 far 0 93 0 - 8.4-29.1 Violated in 16 structures by 0.30 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 2.1-3.8 2.1/895=59, 2.1/896=59...(18) ! HG3 LYS 78 - H LEU 79 far 15 100 15 - 2.7-4.5 HB3 LEU 76 - H LEU 79 far 0 99 0 - 5.8-6.2 Violated in 1 structures by 0.03 A. Peak 375 from nnoeabs.peaks (1.92, 8.19, 115.31 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.95: * HD2 LYS 78 + H LEU 79 OK 95 100 95 100 2.8-4.8 3340/372=77, 3303/371=66...(14) HB2 LEU 76 - H LEU 79 far 0 71 0 - 6.0-6.2 HG3 PRO 81 - H LEU 79 far 0 100 0 - 6.1-7.3 Violated in 4 structures by 0.08 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 3.8-5.0 1.8/375=93, 3350/372=87...(14) QB ALA 74 - H LEU 79 far 0 99 0 - 6.0-6.5 HG LEU 76 - H LEU 79 far 0 73 0 - 6.2-6.6 HB2 ARG 27 - H LEU 79 far 0 99 0 - 7.4-9.2 HB2 LYS 91 - H LEU 79 far 0 98 0 - 9.5-30.0 Violated in 3 structures by 0.04 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 2.5-2.7 1011=95, 892/381=32...(16) H LEU 87 - H PHE 80 far 0 100 0 - 9.3-17.6 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 - 9.9-11.5 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 2.5-2.8 892/379=66, 1.8/382=65...(14) HB3 LEU 23 - H PHE 80 far 0 99 0 - 7.5-8.9 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 3.5-4.0 1.8/381=84, 893/379=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 3.9-5.0 894/379=80, 2.1/385=74...(12) HB3 LEU 76 + H PHE 80 OK 90 95 100 95 4.5-4.8 2.9/5882=73, 3.1/5784=49...(6) HG3 LYS 78 - H PHE 80 far 4 85 5 - 4.7-6.9 QB ALA 72 - H PHE 80 far 0 87 0 - 8.3-9.1 Violated in 1 structures by 0.01 A. Peak 384 from nnoeabs.peaks (0.74, 7.86, 116.55 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.96: * QD1 LEU 79 + H PHE 80 OK 85 100 85 100 4.5-4.8 895/379=68, 2.1/385=66...(11) QD2 LEU 76 + H PHE 80 OK 74 81 95 97 4.3-4.8 4.0/5882=48, 5784=43...(9) HG2 LYS 26 - H PHE 80 far 0 97 0 - 6.2-8.4 Violated in 20 structures by 0.22 A. Peak 385 from nnoeabs.peaks (0.78, 7.86, 116.55 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + H PHE 80 OK 100 100 100 100 3.9-4.5 896/379=72, 3383/3.6=72...(10) QD1 LEU 23 - H PHE 80 far 5 100 5 - 4.8-5.5 QD1 LEU 30 - H PHE 80 far 0 92 0 - 7.5-9.0 QD1 LEU 73 - H PHE 80 far 0 98 0 - 7.6-10.5 Violated in 19 structures by 0.22 A. Peak 386 from nnoeabs.peaks (4.41, 8.54, 120.09 ppm; 2.73 A): 1 out of 1 assignment used, quality = 0.97: * HA PRO 81 + H ASP 82 OK 97 100 100 97 2.8-3.5 4104=72, 2.3/388=36...(10) Violated in 20 structures by 0.45 A. Peak 387 from nnoeabs.peaks (2.29, 8.54, 120.09 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 81 + H ASP 82 OK 100 100 100 100 1.6-4.4 3.9=92, 2.3/386=90...(8) Violated in 11 structures by 0.23 A. Peak 388 from nnoeabs.peaks (1.97, 8.54, 120.09 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 81 + H ASP 82 OK 100 100 100 100 1.7-3.7 2.3/386=84, 3.9=78...(8) HB2 GLU 77 - H ASP 82 far 0 97 0 - 5.9-8.0 HB2 LEU 76 - H ASP 82 far 0 73 0 - 8.6-9.8 HG3 PRO 84 - H ASP 82 far 0 81 0 - 8.9-9.7 HB2 LYS 78 - H ASP 82 far 0 73 0 - 8.9-9.4 HG2 PRO 84 - H ASP 82 far 0 68 0 - 9.0-9.5 Violated in 4 structures by 0.01 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 2.4-4.4 1.8/390=84, 2.3/388=80...(9) HB3 PRO 84 - H ASP 82 far 0 99 0 - 8.5-10.1 HB3 LYS 78 - H ASP 82 far 0 97 0 - 8.9-9.4 Violated in 8 structures by 0.07 A. Peak 390 from nnoeabs.peaks (1.92, 8.54, 120.09 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 81 + H ASP 82 OK 100 100 100 100 2.8-4.4 2.3/388=71, 3467/386=67...(8) HD2 LYS 78 - H ASP 82 far 0 100 0 - 8.0-10.7 HB2 LEU 76 - H ASP 82 far 0 68 0 - 8.6-9.8 HG3 PRO 84 - H ASP 82 far 0 60 0 - 8.9-9.7 Violated in 12 structures by 0.19 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 2.7-5.2 2.3/390=93, 3.6/386=91...(10) Violated in 9 structures by 0.11 A. Peak 392 from nnoeabs.peaks (3.16, 8.54, 120.09 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: * HD3 PRO 81 + H ASP 82 OK 100 100 100 100 2.7-5.3 2.3/390=94, 3.6/386=92...(9) HB2 PHE 80 + H ASP 82 OK 39 78 55 92 3.9-7.4 3.0/5924=64, 4.8/391=49...(5) Violated in 9 structures by 0.07 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 2.4-4.1 1012=92, 3.0/394=65...(9) H LEU 76 - H THR 83 far 0 100 0 - 8.7-12.9 Violated in 1 structures by 0.03 A. Peak 394 from nnoeabs.peaks (4.62, 8.07, 116.49 ppm; 2.91 A): 1 out of 1 assignment used, quality = 0.95: * HA ASP 82 + H THR 83 OK 95 100 100 95 2.2-3.5 4109=67, 3.0/393=37...(7) Violated in 19 structures by 0.41 A. Peak 395 from nnoeabs.peaks (2.69, 8.07, 116.49 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.98: * HB2 ASP 82 + H THR 83 OK 98 100 100 98 3.2-3.8 3.0/394=68, 1.8/396=68...(4) HB2 ASP 88 - H THR 83 far 0 83 0 - 5.9-18.7 HB3 ASN 90 - H THR 83 far 0 60 0 - 8.9-25.1 Violated in 10 structures by 0.05 A. Peak 396 from nnoeabs.peaks (2.59, 8.07, 116.49 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 82 + H THR 83 OK 100 100 100 100 3.2-4.3 1.8/395=80, 4111=75...(5) HB3 ASP 88 - H THR 83 far 0 98 0 - 6.8-17.5 Violated in 9 structures by 0.14 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 2.2-2.7 4114=82, 2.3/4116=35...(8) Violated in 0 structures by 0.00 A. Peak 398 from nnoeabs.peaks (2.25, 8.31, 122.42 ppm; 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 5 structures by 0.02 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 5 99 5 - 4.7-13.0 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 10 68 15 - 6.3-12.1 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 6 assignments used, quality = 1.00: * HG3 PRO 84 + H LEU 85 OK 100 100 100 100 3.8-5.0 4118=100, 2.3/4116=100...(6) HB3 PRO 81 - H LEU 85 far 8 81 10 - 6.3-12.1 HG3 PRO 81 - H LEU 85 far 6 60 10 - 3.8-13.8 HB2 GLU 77 - H LEU 85 far 5 97 5 - 5.3-15.9 HB2 LEU 76 - H LEU 85 far 0 100 0 - 7.9-16.4 HD2 LYS 78 - H LEU 85 far 0 63 0 - 9.8-18.8 Violated in 0 structures by 0.00 A. Peak 403 from nnoeabs.peaks (3.67, 8.31, 122.42 ppm; 5.12 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 84 + H LEU 85 OK 100 100 100 100 5.2-5.3 3.6/397=93, 3.0/4116=88...(5) HA2 GLY 16 - H LEU 85 far 0 100 0 - 9.6-24.6 Violated in 20 structures by 0.16 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 - 3.4-4.4 H GLY 16 - H ALA 86 far 0 87 0 - 7.4-26.8 Violated in 20 structures by 1.81 A. Peak 405 from nnoeabs.peaks (4.26, 8.25, 124.92 ppm; 2.66 A): 1 out of 4 assignments used, quality = 0.82: * HA LEU 85 + H ALA 86 OK 82 100 100 82 2.1-2.8 4119=44, 3.0/406=26...(10) HA LEU 87 - H ALA 86 far 0 90 0 - 4.2-5.3 HA ALA 89 - H ALA 86 far 0 99 0 - 5.9-10.9 HA LYS 78 - H ALA 86 far 0 100 0 - 8.3-17.3 Violated in 1 structures by 0.01 A. Peak 406 from nnoeabs.peaks (1.51, 8.25, 124.92 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: * HB2 LEU 85 + H ALA 86 OK 99 100 100 99 1.9-4.4 3.0/405=78, 4.3=73...(11) HB3 LEU 87 - H ALA 86 far 8 85 10 - 4.0-7.0 QB ALA 72 - H ALA 86 far 0 83 0 - 9.5-19.5 Violated in 2 structures by 0.03 A. Peak 407 from nnoeabs.peaks (1.59, 8.25, 124.92 ppm; 4.13 A): 4 out of 8 assignments used, quality = 1.00: * HB3 LEU 85 + H ALA 86 OK 100 100 100 100 1.9-4.5 4.3=92, 3.0/405=86...(12) HG LEU 85 + H ALA 86 OK 74 93 80 99 3.4-5.5 3.7/405=74, 3.0/406=66...(11) HG LEU 87 + H ALA 86 OK 47 85 65 85 2.7-8.0 5.2/1014=36, 2.1/410=28...(8) HB2 LEU 87 + H ALA 86 OK 43 99 50 87 3.2-7.1 3.9/1014=51, 3.1/410=24...(8) HD2 LYS 14 - H ALA 86 far 5 99 5 - 4.1-22.3 HD3 LYS 14 - H ALA 86 far 5 99 5 - 4.1-22.0 HG LEU 73 - H ALA 86 far 0 63 0 - 7.5-23.6 HB2 LEU 12 - H ALA 86 far 0 99 0 - 8.2-27.5 Violated in 0 structures by 0.00 A. Peak 408 from nnoeabs.peaks (1.60, 8.25, 124.92 ppm; 4.13 A): 4 out of 8 assignments used, quality = 1.00: HB3 LEU 85 + H ALA 86 OK 93 93 100 100 1.9-4.5 4.3=92, 3.0/405=86...(12) * HG LEU 85 + H ALA 86 OK 79 100 80 99 3.4-5.5 3.7/405=74, 3.0/406=66...(11) HG LEU 87 + H ALA 86 OK 56 100 65 86 2.7-8.0 3640/1014=41, 2.1/410=28...(8) HB2 LEU 87 + H ALA 86 OK 43 99 50 87 3.2-7.1 3.9/1014=51, 3.1/410=24...(8) HD2 LYS 14 - H ALA 86 far 4 81 5 - 4.1-22.3 HD3 LYS 14 - H ALA 86 far 4 78 5 - 4.1-22.0 HG LEU 73 - H ALA 86 far 0 93 0 - 7.5-23.6 HB2 LEU 12 - H ALA 86 far 0 99 0 - 8.2-27.5 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 3 assignments used, quality = 1.00: * QD1 LEU 85 + H ALA 86 OK 100 100 100 100 3.4-5.0 4.0/405=81, 3.1/406=77...(10) QD1 LEU 87 + H ALA 86 OK 65 100 70 93 3.5-6.8 4.7/1014=53, 2.1/410=35...(10) QD1 LEU 76 - H ALA 86 far 0 98 0 - 6.5-17.0 Violated in 1 structures by 0.00 A. Peak 410 from nnoeabs.peaks (0.84, 8.25, 124.92 ppm; 4.65 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 85 + H ALA 86 OK 100 100 100 100 2.4-5.4 4.0/405=81, 3.1/406=77...(10) QD2 LEU 87 + H ALA 86 OK 89 99 95 95 1.8-6.0 5963/2.9=54, 4.7/1014=53...(10) QD2 LEU 73 - H ALA 86 lone 1 100 40 2 4.4-20.4 2.1/5705=1 Violated in 1 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 = 0.69: H ASP 88 + H LEU 87 OK 47 100 60 78 2.0-3.9 415/2.9=35, 414=31...(9) * H ALA 86 + H LEU 87 OK 42 100 55 76 2.0-4.3 3.0/412=37, 2.9/413=28...(13) H GLU 77 - H LEU 87 far 0 95 0 - 8.4-21.2 Violated in 8 structures by 0.02 A. Peak 412 from nnoeabs.peaks (4.29, 8.19, 121.50 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.89: * HA ALA 86 + H LEU 87 OK 89 100 100 89 2.1-3.0 4125=70, 2.1/413=41...(5) HA MET 11 - H LEU 87 far 0 65 0 - 6.1-30.7 Violated in 9 structures by 0.04 A. Peak 413 from nnoeabs.peaks (1.34, 8.19, 121.50 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 86 + H LEU 87 OK 100 100 100 100 1.9-3.7 3.7=91, 2.1/412=84...(7) QB ALA 89 - H LEU 87 far 0 92 0 - 4.7-7.8 HG2 LYS 91 - H LEU 87 far 0 97 0 - 7.1-17.5 HG3 LYS 91 - H LEU 87 far 0 97 0 - 7.9-16.8 Violated in 11 structures by 0.06 A. Peak 414 from nnoeabs.peaks (8.19, 8.25, 120.58 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 87 + H ASP 88 OK 98 100 100 98 2.0-3.9 2.9/415=72, 4.6=54...(9) Violated in 6 structures by 0.01 A. Peak 415 from nnoeabs.peaks (4.24, 8.25, 120.58 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.90: * HA LEU 87 + H ASP 88 OK 90 100 100 90 2.2-3.3 3.6=56, 2.9/414=35...(8) HA ALA 89 - H ASP 88 far 0 98 0 - 4.1-5.8 HA LEU 85 - H ASP 88 far 0 90 0 - 5.3-8.8 HA LYS 78 - H ASP 88 far 0 95 0 - 8.7-22.6 Violated in 12 structures by 0.11 A. Peak 416 from nnoeabs.peaks (1.60, 8.25, 120.58 ppm; 3.97 A): 2 out of 20 assignments used, quality = 1.00: * HB2 LEU 87 + H ASP 88 OK 100 100 100 100 3.6-4.5 4.2=84, 1.8/417=80...(9) HG LEU 87 + H ASP 88 OK 33 97 35 98 4.6-5.9 3.7/415=65, 3.0/417=62...(7) HD3 LYS 65 - H VAL 66 poor 16 53 30 - 3.3-6.2 HD2 LYS 65 - H VAL 66 poor 12 48 25 - 3.9-6.1 HB2 LYS 68 - H VAL 66 far 7 68 10 - 4.8-5.4 HG LEU 85 - H ASP 88 far 0 99 0 - 4.9-9.3 HB3 LEU 85 - H ASP 88 far 0 99 0 - 5.1-9.4 HD3 LYS 14 - H ASP 88 far 0 90 0 - 5.6-24.3 HD2 LYS 14 - H ASP 88 far 0 92 0 - 6.4-26.1 HG LEU 23 - H GLU 22 far 0 73 0 - 6.6-7.4 HB2 LEU 12 - H GLU 22 far 0 81 0 - 6.9-10.6 HG LEU 73 - H GLU 22 far 0 60 0 - 6.9-10.5 HG LEU 73 - H ASP 88 far 0 83 0 - 7.6-28.3 HB2 LEU 12 - H VAL 66 far 0 69 0 - 8.4-13.7 HB2 LEU 12 - H ASP 88 far 0 100 0 - 8.5-29.7 HD2 LYS 14 - H GLU 22 far 0 69 0 - 9.3-18.6 HD3 LYS 14 - H GLU 22 far 0 67 0 - 9.4-19.2 HB2 LYS 68 - H GLU 22 far 0 80 0 - 9.8-10.8 HG LEU 73 - H VAL 66 far 0 50 0 - 9.8-11.0 HD3 LYS 65 - H GLU 22 far 0 64 0 - 10.0-14.0 Violated in 17 structures by 0.13 A. Peak 417 from nnoeabs.peaks (1.53, 8.25, 120.58 ppm; 3.79 A): 1 out of 11 assignments used, quality = 0.99: * HB3 LEU 87 + H ASP 88 OK 99 100 100 99 3.8-4.2 4.2=73, 3.0/415=72...(7) HD3 LYS 17 - H GLU 22 poor 19 54 35 - 3.7-6.8 HD2 LYS 17 - H GLU 22 far 5 54 10 - 4.3-7.1 HB2 LEU 85 - H ASP 88 far 4 85 5 - 3.4-8.0 HD3 LYS 64 - H VAL 66 far 0 65 0 - 6.8-8.6 HB3 LYS 26 - H GLU 22 far 0 70 0 - 7.1-8.4 QB ALA 71 - H VAL 66 far 0 61 0 - 8.0-8.5 HB3 LYS 44 - H VAL 66 far 0 65 0 - 8.0-13.3 HB2 ARG 45 - H VAL 66 far 0 45 0 - 8.8-12.3 QB ALA 71 - H GLU 22 far 0 73 0 - 9.0-10.3 HG LEU 30 - H GLU 22 far 0 77 0 - 9.4-10.3 Violated in 18 structures by 0.10 A. Peak 418 from nnoeabs.peaks (1.61, 8.25, 120.58 ppm; 3.97 A): 2 out of 21 assignments used, quality = 0.98: HB2 LEU 87 + H ASP 88 OK 96 97 100 100 3.6-4.5 4.2=84, 1.8/417=80...(8) * HG LEU 87 + H ASP 88 OK 34 100 35 99 4.6-5.9 3.7/415=65, 3.0/417=62...(7) HD3 LYS 65 - H VAL 66 poor 10 34 30 - 3.3-6.2 HB2 LYS 68 - H VAL 66 far 7 66 10 - 4.8-5.4 HG LEU 85 - H ASP 88 far 0 100 0 - 4.9-9.3 HB3 LEU 85 - H ASP 88 far 0 85 0 - 5.1-9.4 HD3 LYS 91 - H ASP 88 far 0 65 0 - 5.2-15.1 HD3 LYS 14 - H ASP 88 far 0 65 0 - 5.6-24.3 HD2 LYS 14 - H ASP 88 far 0 68 0 - 6.4-26.1 HD2 LYS 91 - H ASP 88 far 0 63 0 - 6.5-15.6 HG LEU 23 - H GLU 22 far 0 81 0 - 6.6-7.4 HB2 LEU 12 - H GLU 22 far 0 74 0 - 6.9-10.6 HG LEU 73 - H GLU 22 far 0 76 0 - 6.9-10.5 HG LEU 73 - H ASP 88 far 0 98 0 - 7.6-28.3 HB2 LEU 12 - H VAL 66 far 0 63 0 - 8.4-13.7 HB2 LEU 12 - H ASP 88 far 0 97 0 - 8.5-29.7 HD2 LYS 14 - H GLU 22 far 0 48 0 - 9.3-18.6 HD3 LYS 14 - H GLU 22 far 0 46 0 - 9.4-19.2 HB2 LYS 68 - H GLU 22 far 0 78 0 - 9.8-10.8 HG LEU 73 - H VAL 66 far 0 65 0 - 9.8-11.0 HD3 LYS 65 - H GLU 22 far 0 42 0 - 10.0-14.0 Violated in 17 structures by 0.13 A. Peak 419 from nnoeabs.peaks (0.89, 8.25, 120.58 ppm; 4.82 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + H ASP 88 OK 99 100 100 99 3.7-5.5 4.8=99 QD1 LEU 76 + H GLU 22 OK 70 73 100 95 4.4-5.5 6048/4142=56...(7) HD3 LYS 26 - H GLU 22 poor 16 79 20 - 5.4-7.1 QD1 LEU 85 - H ASP 88 far 10 100 10 - 5.4-9.0 QD2 LEU 23 - H GLU 22 far 0 60 0 - 5.8-6.4 QD1 LEU 87 - H GLU 22 far 0 81 0 - 7.0-20.8 QB ALA 75 - H GLU 22 far 0 52 0 - 8.1-9.3 QD1 LEU 76 - H ASP 88 far 0 96 0 - 8.6-19.3 QD2 LEU 30 - H GLU 22 far 0 52 0 - 8.8-9.9 QD1 LEU 87 - H VAL 66 far 0 69 0 - 8.9-28.3 HB3 LEU 30 - H GLU 22 far 0 79 0 - 9.5-11.3 QD1 LEU 85 - H GLU 22 far 0 80 0 - 9.9-19.7 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 2.1-5.0 4.8=100 QD2 LEU 73 - H ASP 88 far 10 100 10 - 5.1-24.5 QD2 LEU 85 - H ASP 88 poor 8 99 25 30 4.1-8.6 927/414=24, 5963/3616=7 HD2 LYS 26 - H GLU 22 far 4 79 5 - 5.7-8.4 QD2 LEU 73 - H GLU 22 far 0 80 0 - 6.1-9.0 QD2 LEU 73 - H VAL 66 far 0 68 0 - 8.1-10.9 QB ALA 75 - H GLU 22 far 0 50 0 - 8.1-9.3 QG2 VAL 47 - H VAL 66 far 0 68 0 - 8.8-9.4 QD2 LEU 30 - H GLU 22 far 0 50 0 - 8.8-9.9 QD2 LEU 85 - H GLU 22 far 0 78 0 - 9.0-21.8 QG1 VAL 47 - H VAL 66 far 0 46 0 - 9.1-10.0 QD2 LEU 87 - H GLU 22 far 0 81 0 - 9.3-19.3 QD2 LEU 87 - H VAL 66 far 0 69 0 - 9.8-27.5 Violated in 2 structures by 0.01 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 - 4.4-10.0 H GLU 77 - H ALA 89 far 0 95 0 - 8.6-26.8 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 2.1-3.2 3.6=68, 3.0/4135=32, ~6068=2 Violated in 3 structures by 0.01 A. Peak 423 from nnoeabs.peaks (2.67, 8.11, 123.94 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 88 + H ALA 89 OK 100 100 100 100 1.9-4.5 4.4=100 HB2 ASP 82 - H ALA 89 far 0 83 0 - 9.5-23.0 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 2 assignments used, quality = 1.00: * HB3 ASP 88 + H ALA 89 OK 100 100 100 100 2.8-4.4 4.4=100 HB3 ASP 82 - H ALA 89 far 0 98 0 - 9.4-23.4 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 2.0-4.5 4.6=100 H MET 11 - H ASN 90 far 0 99 0 - 7.2-39.4 H ALA 71 - H ASN 90 far 0 83 0 - 9.6-36.3 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 4 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 0 98 0 - 4.6-9.2 HA LYS 78 - H ASN 90 far 0 100 0 - 8.7-25.5 HA LEU 85 - H ASN 90 far 0 99 0 - 8.9-15.6 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 HG2 LYS 91 - H ASN 90 far 15 100 15 - 5.1-8.3 HG3 LYS 91 - H ASN 90 far 10 100 10 - 3.9-8.3 QB ALA 86 - H ASN 90 far 5 92 5 - 5.2-11.9 QB ALA 69 - H ASN 90 far 0 60 0 - 9.3-30.7 QB ALA 67 - H ASN 90 far 0 92 0 - 9.8-35.1 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 2.3-4.5 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 - 9.4-32.5 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 1 assignment used, quality = 1.00: * HB2 ASN 90 + H LYS 91 OK 100 100 100 100 2.2-4.4 4.6=100 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 2 assignments used, quality = 1.00: * HB3 ASN 90 + H LYS 91 OK 100 100 100 100 2.0-4.4 4.6=100 HB2 ASP 82 - H LYS 91 far 0 60 0 - 8.8-29.8 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 3.2-4.7 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 2.1-4.1 3.5=100 HB3 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.7-4.0 3.5=100 HE2 LYS 65 - HD21 ASN 18 far 8 78 10 - 3.3-12.2 HE3 LYS 65 - HD21 ASN 18 far 0 68 0 - 4.7-11.2 HE2 LYS 17 - HD21 ASN 18 far 0 95 0 - 5.5-12.1 HE3 LYS 17 - HD21 ASN 18 far 0 100 0 - 6.4-12.9 HB3 ASN 24 - HD21 ASN 18 far 0 100 0 - 6.8-11.4 HB3 TYR 32 - HD21 ASN 18 far 0 100 0 - 8.6-13.2 HB3 ASN 63 - HD21 ASN 18 far 0 100 0 - 8.7-15.4 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: HB2 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 * HB3 ASN 18 + HD21 ASN 18 OK 100 100 100 100 2.7-4.0 3.5=100 HE2 LYS 65 - HD21 ASN 18 far 8 81 10 - 3.3-12.2 HE3 LYS 65 - HD21 ASN 18 far 0 71 0 - 4.7-11.2 HE2 LYS 17 - HD21 ASN 18 far 0 93 0 - 5.5-12.1 HE3 LYS 17 - HD21 ASN 18 far 0 100 0 - 6.4-12.9 HB3 ASN 24 - HD21 ASN 18 far 0 100 0 - 6.8-11.4 HB3 TYR 32 - HD21 ASN 18 far 0 100 0 - 8.6-13.2 HB3 ASN 63 - HD21 ASN 18 far 0 100 0 - 8.7-15.4 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 far 10 100 10 - 2.4-6.5 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 3.3-4.9 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 2.1-4.0 3.5=100 HE2 LYS 17 - HD22 ASN 18 far 5 95 5 - 4.6-11.5 HE2 LYS 65 - HD22 ASN 18 far 4 78 5 - 2.9-11.5 HE3 LYS 65 - HD22 ASN 18 far 3 68 5 - 4.6-10.6 HE3 LYS 17 - HD22 ASN 18 far 0 100 0 - 5.6-12.0 HB3 ASN 24 - HD22 ASN 18 far 0 100 0 - 6.8-10.5 HB3 ASN 63 - HD22 ASN 18 far 0 100 0 - 8.9-15.2 HB3 TYR 32 - HD22 ASN 18 far 0 100 0 - 9.0-12.5 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 2.1-4.0 3.5=100 HB2 ASN 18 + HD22 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 HE2 LYS 17 - HD22 ASN 18 far 5 93 5 - 4.6-11.5 HE2 LYS 65 - HD22 ASN 18 far 4 81 5 - 2.9-11.5 HE3 LYS 65 - HD22 ASN 18 far 4 71 5 - 4.6-10.6 HE3 LYS 17 - HD22 ASN 18 far 0 100 0 - 5.6-12.0 HB3 ASN 24 - HD22 ASN 18 far 0 100 0 - 6.8-10.5 HB3 ASN 63 - HD22 ASN 18 far 0 100 0 - 8.9-15.2 HB3 TYR 32 - HD22 ASN 18 far 0 100 0 - 9.0-12.5 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 - 9.3-13.1 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 4.1-4.5 593/448=94, 594/3.5=93...(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 2.1-4.2 4.4=100 HA LYS 31 - HD21 ASN 24 far 3 57 5 - 5.5-7.9 HA ARG 27 - HD21 ASN 24 far 0 97 0 - 6.1-10.1 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 2.8-3.1 3.5=88, 4157/4494=30...(4) Violated in 0 structures by 0.00 A. Peak 449 from nnoeabs.peaks (2.86, 7.87, 115.41 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ASN 24 + HD21 ASN 24 OK 100 100 100 100 2.1-3.5 3.5=100 HB3 TYR 32 - HD21 ASN 24 far 0 100 0 - 7.7-11.0 HB3 ASN 18 - HD21 ASN 24 far 0 100 0 - 7.9-11.7 HB2 ASN 18 - HD21 ASN 24 far 0 100 0 - 8.8-13.3 HE2 LYS 17 - HD21 ASN 24 far 0 97 0 - 9.3-15.7 HE2 LYS 65 - HD21 ASN 24 far 0 73 0 - 9.4-18.5 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 5.3-5.5 594/3.5=94, 5.4=94...(7) Violated in 20 structures by 0.11 A. Peak 453 from nnoeabs.peaks (4.63, 6.98, 115.41 ppm; 5.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.3-4.3 4.4=100 HA LYS 31 - HD22 ASN 24 lone 10 57 95 18 4.4-6.7 6031/4497=9, 1924/4496=8 HA ARG 27 - HD22 ASN 24 far 0 97 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 454 from nnoeabs.peaks (2.92, 6.98, 115.41 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.7-3.9 3.5=100 Violated in 20 structures by 0.09 A. Peak 455 from nnoeabs.peaks (2.86, 6.98, 115.41 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASN 24 + HD22 ASN 24 OK 100 100 100 100 3.4-4.1 3.5=100 HB3 TYR 32 - HD22 ASN 24 far 0 100 0 - 7.5-9.9 HB3 ASN 18 - HD22 ASN 24 far 0 100 0 - 9.5-12.1 Violated in 8 structures by 0.07 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 4.0-4.7 4.4=100 HA ASP 43 - HD21 ASN 63 far 0 89 0 - 7.7-16.7 HA LEU 12 - HD21 ASN 63 far 0 92 0 - 9.7-16.5 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 3.2-3.8 3.5=100 HE3 LYS 65 - HD21 ASN 63 far 6 60 10 - 3.2-9.4 Violated in 3 structures by 0.03 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 2.1-3.7 3.5=94, 6093/5399=27...(4) HE3 LYS 65 - HD21 ASN 63 far 8 76 10 - 3.2-9.4 HE2 LYS 65 - HD21 ASN 63 far 4 85 5 - 3.8-9.8 HB2 ASN 18 - HD21 ASN 63 far 0 100 0 - 9.8-15.0 Violated in 3 structures by 0.02 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; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * HA ASN 63 + HD22 ASN 63 OK 100 100 100 100 4.3-5.2 4.4=100 HA ASP 43 - HD22 ASN 63 far 0 89 0 - 8.0-16.2 HA LEU 12 - HD22 ASN 63 far 0 92 0 - 9.1-14.8 Violated in 14 structures by 0.11 A. Peak 466 from nnoeabs.peaks (2.91, 6.76, 115.05 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASN 63 + HD22 ASN 63 OK 100 100 100 100 2.4-4.1 3.5=100 HE3 LYS 65 - HD22 ASN 63 poor 12 60 20 - 3.8-8.4 Violated in 17 structures by 0.27 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 2.2-3.5 3.5=100 HE3 LYS 65 - HD22 ASN 63 poor 15 76 20 - 3.8-8.4 HE2 LYS 65 - HD22 ASN 63 far 0 85 0 - 4.8-8.7 HB2 ASN 18 - HD22 ASN 63 far 0 100 0 - 9.1-13.3 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 - 7.8-15.2 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 2 assignments used, quality = 1.00: * HB3 ASN 90 + HD21 ASN 90 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 ASP 82 - HD21 ASN 90 far 0 60 0 - 7.7-29.1 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 2 assignments used, quality = 1.00: * HB3 ASN 90 + HD22 ASN 90 OK 100 100 100 100 3.4-4.1 3.5=100 HB2 ASP 82 - HD22 ASN 90 far 0 60 0 - 9.1-30.5 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 3.6-5.7 490/1.7=99, 754/486=96...(10) Violated in 2 structures by 0.01 A. Peak 484 from nnoeabs.peaks (2.04, 6.80, 111.81 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 55 + HE21 GLN 55 OK 100 100 100 100 3.6-4.1 3.5=100 * HB2 GLN 55 + HE21 GLN 55 OK 96 100 100 96 3.3-4.6 2.9/486=64, 4.5=59...(6) HA ALA 75 - HE21 GLN 55 far 0 92 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 485 from nnoeabs.peaks (1.75, 6.80, 111.81 ppm; 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 - 7.2-10.9 QB ALA 74 - HE21 GLN 55 far 0 68 0 - 8.8-10.0 Violated in 7 structures by 0.02 A. Peak 486 from nnoeabs.peaks (2.17, 6.80, 111.81 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: * HG2 GLN 55 + HE21 GLN 55 OK 99 100 100 99 3.4-3.6 3.5=88, 494/1.7=74...(8) HB VAL 52 - HE21 GLN 55 far 0 100 0 - 4.8-9.5 Violated in 20 structures by 0.12 A. Peak 487 from nnoeabs.peaks (2.04, 6.80, 111.81 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLN 55 + HE21 GLN 55 OK 100 100 100 100 3.6-4.1 3.5=100 HB2 GLN 55 + HE21 GLN 55 OK 96 100 100 96 3.3-4.6 2.9/486=64, 4.5=59...(6) HA ALA 75 - HE21 GLN 55 far 0 93 0 - 6.8-8.0 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 2.6-4.4 754/494=78, 757=73...(9) 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 2.6-3.6 3.5=100 * HB2 GLN 55 + HE22 GLN 55 OK 97 100 100 97 2.1-4.4 2.9/494=66, 4.5=58...(5) HA ALA 75 - HE22 GLN 55 far 0 92 0 - 5.4-8.0 HB3 GLU 49 - H SER 36 far 0 28 0 - 5.8-7.1 HG3 GLU 33 - H SER 36 far 0 24 0 - 6.5-10.0 HG2 GLU 49 - H SER 36 far 0 26 0 - 7.8-9.6 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 3.3-4.5 4.5=100 HB3 MET 48 - H SER 36 far 0 38 0 - 6.7-7.1 HB2 ARG 27 - HE22 GLN 55 far 0 68 0 - 7.2-10.4 QB ALA 74 - HE22 GLN 55 far 0 68 0 - 7.9-10.2 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 = 0.98: * HG2 GLN 55 + HE22 GLN 55 OK 98 100 100 98 2.1-2.6 3.5=81, 486/1.7=68...(8) HB VAL 52 - HE22 GLN 55 far 5 100 5 - 3.9-8.5 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 2.6-3.6 3.5=100 HB2 GLN 55 + HE22 GLN 55 OK 97 100 100 97 2.1-4.4 2.9/494=66, 4.5=58...(5) HA ALA 75 - HE22 GLN 55 far 0 93 0 - 5.4-8.0 HB3 GLU 49 - H SER 36 far 0 27 0 - 5.8-7.1 HG3 GLU 33 - H SER 36 far 0 25 0 - 6.5-10.0 HG2 GLU 49 - H SER 36 far 0 25 0 - 7.8-9.6 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 - 9.9-10.2 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 4.3-5.0 2762/503=90, 2.9/500=90...(20) Violated in 0 structures by 0.00 A. Peak 500 from nnoeabs.peaks (1.96, 8.21, 111.23 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLN 58 + HE21 GLN 58 OK 100 100 100 100 4.0-4.1 2.9/503=72, 2.9/502=72...(13) HB2 GLU 33 - HE21 GLN 58 far 0 87 0 - 7.0-9.1 HB2 GLU 51 - HE21 GLN 58 far 0 99 0 - 8.3-10.8 Violated in 17 structures by 0.05 A. Peak 501 from nnoeabs.peaks (1.89, 8.21, 111.23 ppm; 3.96 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HE21 GLN 58 OK 100 100 100 100 3.0-4.5 1.8/500=74, 2.9/503=71...(17) HB ILE 35 + HE21 GLN 58 OK 87 87 100 100 2.5-4.8 3.2/5307=62, 3.0/5305=53...(26) Violated in 11 structures by 0.04 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 2.2-3.4 3.5=87, 1.8/503=71...(21) Violated in 2 structures by 0.01 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 2.1-3.0 3.5=85, 1.8/502=70...(22) 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; 5.78 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 58 + HE22 GLN 58 OK 100 100 100 100 5.6-5.9 5.6=100 Violated in 19 structures by 0.07 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=89...(14) HB2 GLU 33 - HE22 GLN 58 far 0 87 0 - 8.3-10.3 HB2 GLU 51 - HE22 GLN 58 far 0 99 0 - 9.9-12.2 Violated in 9 structures by 0.03 A. Peak 509 from nnoeabs.peaks (1.89, 6.56, 111.23 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HE22 GLN 58 OK 100 100 100 100 3.9-4.8 4.6=81, 1.8/508=72...(17) HB ILE 35 + HE22 GLN 58 OK 87 87 100 100 2.8-4.8 2.1/4709=74, 3.2/5312=68...(25) Violated in 1 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 3.5-4.0 3.5=100 Violated in 2 structures by 0.02 A. Peak 511 from nnoeabs.peaks (2.27, 6.56, 111.23 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 58 + HE22 GLN 58 OK 100 100 100 100 3.4-3.8 3.5=100 Violated in 18 structures by 0.06 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 - 9.0-11.3 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 3 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 - 6.7-9.1 HA ALA 86 - H MET 11 far 0 65 0 - 9.0-31.7 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 2.1-3.7 4.0=92, 3.0/519=49...(6) HB3 MET 11 + H MET 11 OK 98 100 100 98 2.3-4.0 4.0=92, 3.0/519=49...(6) HG3 PRO 19 - H MET 11 far 0 65 0 - 5.3-12.0 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 2.3-4.0 4.0=92, 3.0/519=49...(6) HB2 MET 11 + H MET 11 OK 98 100 100 98 2.1-3.7 4.0=92, 3.0/519=49...(6) HG3 PRO 19 - H MET 11 far 0 71 0 - 5.3-12.0 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 2.9-5.0 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 2 assignments used, quality = 0.99: * HG3 MET 11 + H MET 11 OK 99 100 100 99 2.0-4.5 1146/3.0=78, 5.0=71...(8) HE2 LYS 68 - H MET 11 far 0 73 0 - 9.5-17.1 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 14 71 20 - 4.0-6.5 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 8 assignments used, quality = 0.99: * HB2 LEU 12 + H LEU 12 OK 99 100 100 99 2.1-3.6 4.0=67, 1.8/524=59...(9) HG LEU 87 - H LEU 12 far 0 97 0 - 6.0-27.9 HG LEU 73 - H LEU 12 far 0 83 0 - 6.3-12.0 HD3 LYS 14 - H LEU 12 far 0 90 0 - 6.3-11.2 HD2 LYS 14 - H LEU 12 far 0 92 0 - 7.2-11.7 HB2 LEU 87 - H LEU 12 far 0 100 0 - 7.4-30.5 HD3 LYS 65 - H LEU 12 far 0 87 0 - 7.5-15.9 HD2 LYS 65 - H LEU 12 far 0 81 0 - 8.2-14.2 Violated in 4 structures by 0.01 A. Peak 524 from nnoeabs.peaks (1.38, 7.86, 120.41 ppm; 4.01 A): 1 out of 4 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 15 98 15 - 4.7-7.9 QB ALA 89 - H LEU 12 far 0 83 0 - 6.6-31.1 HG2 LYS 91 - H LEU 12 far 0 71 0 - 9.5-34.4 Violated in 0 structures by 0.00 A. Peak 525 from nnoeabs.peaks (1.46, 7.86, 120.41 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: * HG LEU 12 + H LEU 12 OK 99 100 100 99 2.0-4.1 3.0/523=61, 2.1/526=58...(8) HG2 LYS 65 - H LEU 12 far 0 87 0 - 8.6-15.2 Violated in 9 structures by 0.10 A. Peak 526 from nnoeabs.peaks (0.74, 7.86, 120.41 ppm; 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 2.1/525=81, 4.6=74...(10) QG2 VAL 20 - H LEU 12 far 0 90 0 - 7.6-9.7 QG1 VAL 20 - H LEU 12 far 0 100 0 - 8.8-11.5 Violated in 3 structures by 0.01 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 2.1-4.3 1194=100, 2.1/525=89...(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 9 90 10 - 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): 2 out of 2 assignments used, quality = 1.00: * HB THR 13 + H THR 13 OK 100 100 100 100 2.7-4.0 4.0=100 HA LYS 17 + H THR 13 OK 29 60 65 74 4.1-8.7 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 1.9-3.7 1209=100, 1204/3.0=70...(10) HG3 LYS 14 - H THR 13 far 0 100 0 - 5.3-8.8 QG1 VAL 66 - H THR 13 far 0 93 0 - 7.3-10.2 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 2 assignments used, quality = 1.00: * HA LYS 14 + H LYS 14 OK 100 100 100 100 2.3-2.9 3.0=100 HB THR 83 - H LYS 14 far 7 73 10 - 5.7-20.0 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 4 assignments used, quality = 1.00: * HB2 LYS 14 + H LYS 14 OK 100 100 100 100 2.2-3.6 4.0=100 HB3 LYS 14 + H LYS 14 OK 100 100 100 100 2.2-4.1 4.0=100 HB3 LEU 73 - H LYS 14 far 0 71 0 - 6.6-17.8 HG LEU 73 - H LYS 14 far 0 63 0 - 7.2-15.8 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 4 assignments used, quality = 1.00: HB2 LYS 14 + H LYS 14 OK 100 100 100 100 2.2-3.6 4.0=100 * HB3 LYS 14 + H LYS 14 OK 100 100 100 100 2.2-4.1 4.0=100 HB3 LEU 73 - H LYS 14 far 0 71 0 - 6.6-17.8 HG LEU 73 - H LYS 14 far 0 63 0 - 7.2-15.8 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 2 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 25 3 4.9-16.9 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 2.4-4.8 4.9=100 QG2 THR 13 + H LYS 14 OK 100 100 100 100 1.8-4.2 4.1=100 QG1 VAL 66 - H LYS 14 far 0 87 0 - 9.4-12.8 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 2.2-4.0 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 1 assignment used, quality = 1.00: * HB3 HIS 15 + H HIS 15 OK 100 100 100 100 2.3-4.1 3.8=100 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 - 9.3-24.6 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 - 6.6-10.7 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 poor 12 60 20 - 4.3-10.2 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 2.3-4.1 4.0=80, 2.9/1359=53...(13) * HB2 LYS 17 + H LYS 17 OK 99 100 100 99 2.1-3.7 4.0=80, 2.9/1359=53...(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 2.3-4.1 4.0=80, 2.9/1359=53...(13) HB2 LYS 17 + H LYS 17 OK 99 100 100 99 2.1-3.7 4.0=80, 2.9/1359=53...(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 2.0-4.2 1359=100, 1333/3.0=75...(15) QG2 THR 83 - H LYS 17 far 0 68 0 - 7.2-20.3 HB3 LEU 23 - H LYS 17 far 0 81 0 - 9.4-12.4 Violated in 0 structures by 0.00 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=84, 1334/3.0=74...(16) HB3 LEU 23 - H LYS 17 far 0 97 0 - 9.4-12.4 Violated in 2 structures by 0.02 A. Peak 556 from nnoeabs.peaks (1.51, 7.60, 118.49 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: * HD2 LYS 17 + H LYS 17 OK 100 100 100 100 2.0-5.8 3.0/1359=90, 3.0/555=86...(20) HD3 LYS 17 + H LYS 17 OK 100 100 100 100 3.6-5.6 3.0/1359=90, 3.0/555=86...(20) QB ALA 72 - H LYS 17 far 0 90 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 557 from nnoeabs.peaks (1.51, 7.60, 118.49 ppm; 5.31 A): 2 out of 3 assignments used, quality = 1.00: HD2 LYS 17 + H LYS 17 OK 100 100 100 100 2.0-5.8 3.0/1359=90, 3.0/555=86...(20) * HD3 LYS 17 + H LYS 17 OK 100 100 100 100 3.6-5.6 3.0/1359=90, 3.0/555=86...(20) QB ALA 72 - H LYS 17 far 0 90 0 - 8.6-10.7 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 562 from nnoeabs.peaks (2.86, 8.78, 121.13 ppm; 3.20 A): 2 out of 8 assignments used, quality = 0.97: HB3 ASN 18 + H ASN 18 OK 83 100 100 83 2.2-3.5 3.9=54, 1.8/1425=26...(12) * HB2 ASN 18 + H ASN 18 OK 83 100 100 83 2.1-3.6 3.9=54, 1.8/1431=26...(12) HE2 LYS 17 - H ASN 18 far 5 95 5 - 4.0-6.9 HE3 LYS 17 - H ASN 18 far 0 100 0 - 4.6-7.3 HE2 LYS 65 - H ASN 18 far 0 78 0 - 7.0-13.9 HB3 TYR 32 - H PHE 57 far 0 55 0 - 8.1-8.8 HE3 LYS 65 - H ASN 18 far 0 68 0 - 8.6-14.6 HB3 ASN 24 - H ASN 18 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 563 from nnoeabs.peaks (2.86, 8.78, 121.13 ppm; 3.20 A): 2 out of 8 assignments used, quality = 0.97: * HB3 ASN 18 + H ASN 18 OK 83 100 100 83 2.2-3.5 3.9=54, 1.8/1425=26...(12) HB2 ASN 18 + H ASN 18 OK 83 100 100 83 2.1-3.6 3.9=54, 1.8/1431=26...(12) HE2 LYS 17 - H ASN 18 far 5 93 5 - 4.0-6.9 HE3 LYS 17 - H ASN 18 far 0 100 0 - 4.6-7.3 HE2 LYS 65 - H ASN 18 far 0 81 0 - 7.0-13.9 HB3 TYR 32 - H PHE 57 far 0 54 0 - 8.1-8.8 HE3 LYS 65 - H ASN 18 far 0 71 0 - 8.6-14.6 HB3 ASN 24 - H ASN 18 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 565 from nnoeabs.peaks (7.12, 8.78, 121.13 ppm; 5.53 A): 2 out of 2 assignments used, quality = 1.00: * HD22 ASN 18 + H ASN 18 OK 99 100 100 99 2.7-5.9 5.7=92, 3.5/563=48...(6) H MET 21 + H ASN 18 OK 94 100 100 94 4.5-5.5 1520/4320=39...(8) 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 2.7-2.9 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 2.2-2.7 1491=72, 2.1/1501=51...(13) HG2 PRO 19 + H VAL 20 OK 60 78 85 91 1.9-4.3 1.8/56=42, 2.3/58=35...(11) HB3 GLU 22 - H VAL 20 far 0 100 0 - 4.7-6.2 HB2 LEU 76 - H VAL 20 far 0 99 0 - 7.7-9.1 QE MET 48 - H VAL 20 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 569 from nnoeabs.peaks (0.74, 7.59, 116.61 ppm; 2.88 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 20 + H VAL 20 OK 97 100 100 97 3.6-3.8 2.1/1491=52, 2.1/1501=51...(17) QG2 VAL 20 + H VAL 20 OK 89 90 100 99 2.1-2.9 1501=63, 2.1/1491=52...(20) QD1 LEU 12 - H VAL 20 far 0 100 0 - 4.8-9.1 QD1 LEU 30 - H VAL 20 far 0 73 0 - 7.2-7.8 HG2 LYS 26 - H VAL 20 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 570 from nnoeabs.peaks (0.73, 7.59, 116.61 ppm; 2.83 A): 2 out of 5 assignments used, quality = 0.99: * QG2 VAL 20 + H VAL 20 OK 99 100 100 99 2.1-2.9 1501=66, 2.1/1491=50...(19) QG1 VAL 20 + H VAL 20 OK 48 90 55 96 3.6-3.8 2.1/1491=50, 2.1/1501=49...(16) QD1 LEU 12 - H VAL 20 far 0 90 0 - 4.8-9.1 QD2 LEU 76 - H VAL 20 far 0 93 0 - 6.1-7.3 HG2 LYS 26 - H VAL 20 far 0 87 0 - 8.5-10.7 Violated in 0 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; 3.19 A): 2 out of 3 assignments used, quality = 1.00: * HB2 MET 21 + H MET 21 OK 99 100 100 99 3.5-3.7 1513=76, 1.8/574=61...(13) QE MET 21 + H MET 21 OK 87 100 90 97 3.4-4.2 1544/574=48, 3.4/575=35...(15) HG2 GLU 22 - H MET 21 far 5 98 5 - 3.7-6.9 Violated in 16 structures by 0.06 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 2.5-3.2 1520=90, 1.8/1513=72...(16) 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 1.9-3.0 1.8/576=74, 2.9/1513=66...(16) 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 2.0-3.1 1.8/575=76, 1534=72...(16) HG3 GLU 25 - H MET 21 far 0 96 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 577 from nnoeabs.peaks (2.06, 7.12, 119.06 ppm; 3.19 A): 2 out of 3 assignments used, quality = 1.00: HB2 MET 21 + H MET 21 OK 99 100 100 99 3.5-3.7 1513=76, 1.8/574=61...(13) * QE MET 21 + H MET 21 OK 87 100 90 97 3.4-4.2 1544/574=48, 3.4/575=35...(15) HG2 GLU 22 - H MET 21 far 5 97 5 - 3.7-6.9 Violated in 16 structures by 0.06 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 5 assignments used, quality = 1.00: * HA GLU 22 + H GLU 22 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 69 - H GLU 22 far 0 81 0 - 6.8-7.8 HA LEU 73 - H GLU 22 far 0 76 0 - 7.4-8.7 HA GLU 77 - H ASP 88 far 0 62 0 - 7.9-20.8 HA LEU 73 - H ASP 88 far 0 54 0 - 8.4-25.4 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 8 assignments used, quality = 1.00: * HB2 GLU 22 + H GLU 22 OK 100 100 100 100 3.0-3.6 1.8/581=75, 1554=70...(13) HG3 PRO 19 - H GLU 22 far 0 71 0 - 6.3-7.1 HG2 PRO 81 - H ASP 88 far 0 64 0 - 6.9-19.5 HB3 PRO 84 - H ASP 88 far 0 73 0 - 7.6-12.6 HB2 GLU 49 - H LYS 56 far 0 47 0 - 7.7-8.8 HB3 LYS 78 - H LYS 56 far 0 24 0 - 8.1-9.6 HG3 PRO 19 - H ASP 88 far 0 50 0 - 8.2-28.8 HB3 GLU 33 - H LYS 56 far 0 24 0 - 9.8-12.2 Violated in 17 structures by 0.13 A. Peak 581 from nnoeabs.peaks (1.94, 8.23, 120.42 ppm; 3.19 A): 1 out of 14 assignments used, quality = 1.00: * HB3 GLU 22 + H GLU 22 OK 100 100 100 100 2.1-2.8 1560=91, 1.8/580=65...(16) HB2 GLU 51 - H LYS 56 far 0 27 0 - 4.6-6.6 HB VAL 20 - H GLU 22 far 0 100 0 - 4.7-5.5 HG2 PRO 19 - H GLU 22 far 0 89 0 - 5.4-7.2 HG3 GLU 49 - H LYS 56 far 0 38 0 - 5.5-6.5 HB2 GLU 77 - H ASP 88 far 0 67 0 - 6.1-22.9 HD2 LYS 78 - H LYS 56 far 0 31 0 - 7.1-10.8 HB3 PRO 81 - H ASP 88 far 0 46 0 - 7.6-19.1 HG3 PRO 81 - H ASP 88 far 0 54 0 - 7.8-19.5 HB2 GLN 58 - H LYS 56 far 0 36 0 - 8.1-8.5 HB2 LEU 76 - H GLU 22 far 0 100 0 - 8.2-9.5 HG3 PRO 84 - H ASP 88 far 0 79 0 - 9.5-12.5 HB2 LEU 76 - H ASP 88 far 0 80 0 - 9.6-22.7 HG2 PRO 19 - H ASP 88 far 0 66 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 582 from nnoeabs.peaks (2.07, 8.23, 120.42 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.97: HB2 MET 21 + H GLU 22 OK 90 98 95 97 3.1-4.3 1.8/67=62, 3842=51...(8) * HG2 GLU 22 + H GLU 22 OK 70 100 70 99 1.9-4.4 1.8/583=65, 1569/581=51...(10) QE MET 21 - H GLU 22 far 10 97 10 - 3.9-4.8 HG3 GLN 55 - H LYS 56 far 0 22 0 - 4.2-5.2 HB3 GLU 25 - H GLU 22 far 0 63 0 - 4.9-6.3 HB3 GLU 77 - H ASP 88 far 0 81 0 - 6.8-22.9 HA ALA 75 - H LYS 56 far 0 39 0 - 7.6-8.3 HG3 GLU 33 - H LYS 56 far 0 46 0 - 9.0-12.4 Violated in 16 structures by 0.15 A. Peak 583 from nnoeabs.peaks (2.12, 8.23, 120.42 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: * HG3 GLU 22 + H GLU 22 OK 99 100 100 99 2.4-4.0 1565/581=58, 1572=53...(11) HB3 GLU 25 - H GLU 22 far 0 76 0 - 4.9-6.3 Violated in 4 structures by 0.07 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 2.7-2.9 3.0=100 HA ALA 72 - H LEU 23 far 0 57 0 - 5.5-6.7 HA LEU 73 - H LEU 23 far 0 85 0 - 5.8-6.9 HA LEU 76 - H LEU 23 far 0 98 0 - 6.7-7.5 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 2.2-3.0 1.8/587=66, 3.9=52...(19) HB2 GLU 25 - H LEU 23 far 0 76 0 - 6.8-7.5 HE3 LYS 68 - H LEU 23 far 0 60 0 - 8.9-9.7 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 2.2-2.9 1.8/586=73, 3.9=57...(19) HG2 LYS 17 - H LEU 23 far 0 81 0 - 5.5-11.0 HG3 LYS 17 - H LEU 23 far 0 97 0 - 5.9-10.3 HB2 LEU 79 - H LEU 23 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 588 from nnoeabs.peaks (1.61, 8.38, 119.18 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 23 + H LEU 23 OK 100 100 100 100 4.3-4.6 2.1/589=89, 2.1/590=84...(13) HG LEU 73 - H LEU 23 far 0 99 0 - 6.6-9.6 HB2 LEU 12 - H LEU 23 far 0 96 0 - 8.3-12.6 HD2 LYS 14 - H LEU 23 far 0 65 0 - 9.1-20.8 HD3 LYS 14 - H LEU 23 far 0 63 0 - 9.6-21.5 Violated in 20 structures by 0.20 A. Peak 589 from nnoeabs.peaks (0.91, 8.38, 119.18 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 23 + H LEU 23 OK 100 100 100 100 4.0-4.2 2.1/590=60, 3.1/586=55...(18) HD3 LYS 26 - H LEU 23 far 5 92 5 - 3.4-6.3 QG2 VAL 52 - H LEU 23 far 0 68 0 - 6.0-8.2 QD1 LEU 87 - H LEU 23 far 0 83 0 - 7.5-19.5 HB3 LEU 30 - H LEU 23 far 0 92 0 - 7.9-8.9 QD1 LEU 85 - H LEU 23 far 0 76 0 - 8.7-18.8 Violated in 20 structures by 0.75 A. Peak 590 from nnoeabs.peaks (0.79, 8.38, 119.18 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 23 + H LEU 23 OK 100 100 100 100 3.6-4.3 2.1/589=75, 1613=65...(14) QD1 LEU 30 - H LEU 23 far 0 87 0 - 4.6-5.4 QD1 LEU 73 - H LEU 23 far 0 96 0 - 7.4-8.4 QD2 LEU 79 - H LEU 23 far 0 100 0 - 8.6-10.9 Violated in 18 structures by 0.36 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 - 7.5-8.0 HA LYS 31 - H ASN 24 far 0 57 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 593 from nnoeabs.peaks (2.92, 7.74, 116.98 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.97: * HB2 ASN 24 + H ASN 24 OK 97 100 100 97 3.1-3.2 1.8/594=71, 3.7=58...(7) HB3 PHE 80 - H ASN 24 far 0 96 0 - 10.0-11.7 Violated in 18 structures by 0.04 A. Peak 594 from nnoeabs.peaks (2.86, 7.74, 116.98 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.96: * HB3 ASN 24 + H ASN 24 OK 96 100 100 96 2.1-2.1 1.8/593=66, 3.7=54...(9) HB3 ASN 18 - H ASN 24 far 0 100 0 - 6.8-8.1 HB2 ASN 18 - H ASN 24 far 0 100 0 - 7.6-9.6 HE2 LYS 17 - H ASN 24 far 0 97 0 - 7.7-12.8 HE3 LYS 17 - H ASN 24 far 0 100 0 - 8.5-12.4 HB3 TYR 32 - H ASN 24 far 0 100 0 - 9.7-10.5 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 5.3-5.5 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 - 7.0-7.5 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 = 1.00: * HB2 GLU 25 + H GLU 25 OK 100 100 100 100 3.5-3.6 1.8/600=76, 1644=75...(10) HB2 LEU 23 - H GLU 25 far 0 76 0 - 4.6-5.1 HB2 PRO 19 - H GLU 25 far 0 95 0 - 8.5-8.9 HB3 PRO 19 - H GLU 25 far 0 98 0 - 9.0-9.5 Violated in 20 structures by 0.37 A. Peak 600 from nnoeabs.peaks (2.10, 7.36, 115.27 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLU 25 + H GLU 25 OK 99 100 100 99 2.3-2.9 1650=66, 1.8/599=61...(12) HG2 GLU 22 - H GLU 25 far 0 63 0 - 4.5-6.3 HG3 GLU 22 - H GLU 25 far 0 76 0 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 601 from nnoeabs.peaks (2.22, 7.36, 115.27 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 25 + H GLU 25 OK 100 100 100 100 2.3-3.9 1.8/602=76, 3.0/600=61...(9) Violated in 13 structures by 0.20 A. Peak 602 from nnoeabs.peaks (2.44, 7.36, 115.27 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + H GLU 25 OK 100 100 100 100 2.4-3.3 1662=72, 1.8/601=65...(10) HG3 MET 21 - H GLU 25 far 0 96 0 - 6.0-7.6 Violated in 4 structures by 0.01 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; 3.54 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=80, 4.0=69...(14) Violated in 20 structures by 0.05 A. Peak 606 from nnoeabs.peaks (1.52, 7.27, 116.25 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LYS 26 + H LYS 26 OK 100 100 100 100 2.3-2.9 1.8/605=62, 1688=56...(17) HG3 ARG 27 - H LYS 26 far 0 100 0 - 6.0-6.8 HG LEU 30 - H LYS 26 far 0 78 0 - 6.1-6.9 QB ALA 72 - H LYS 26 far 0 71 0 - 6.9-7.4 HD3 LYS 17 - H LYS 26 far 0 98 0 - 7.4-12.3 HD2 LYS 17 - H LYS 26 far 0 98 0 - 8.1-11.8 Violated in 0 structures by 0.00 A. Peak 607 from nnoeabs.peaks (0.75, 7.27, 116.25 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: * HG2 LYS 26 + H LYS 26 OK 100 100 100 100 1.9-4.1 1.8/608=70, 1698=58...(21) QD1 LEU 30 - H LYS 26 far 0 78 0 - 4.3-5.0 QD1 LEU 79 - H LYS 26 far 0 97 0 - 7.2-9.0 QG1 VAL 20 - H LYS 26 far 0 100 0 - 7.7-8.4 QG2 VAL 20 - H LYS 26 far 0 87 0 - 8.8-9.4 QD1 LEU 12 - H LYS 26 far 0 100 0 - 8.9-15.4 Violated in 19 structures by 0.20 A. Peak 608 from nnoeabs.peaks (1.21, 7.27, 116.25 ppm; 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 1.8/607=71, 1708=67...(18) QG2 THR 83 - H LYS 26 far 0 99 0 - 8.2-14.8 Violated in 2 structures by 0.01 A. Peak 609 from nnoeabs.peaks (0.85, 7.27, 116.25 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HD2 LYS 26 + H LYS 26 OK 100 100 100 100 2.3-4.0 1.8/610=77, 3.0/607=71...(24) QD2 LEU 30 - H LYS 26 far 0 85 0 - 5.6-6.2 QB ALA 75 - H LYS 26 far 0 85 0 - 7.2-7.8 QD2 LEU 73 - H LYS 26 far 0 97 0 - 8.6-11.8 QD2 LEU 85 - H LYS 26 far 0 95 0 - 9.2-21.5 Violated in 1 structures by 0.00 A. Peak 610 from nnoeabs.peaks (0.90, 7.27, 116.25 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 26 + H LYS 26 OK 100 100 100 100 2.5-3.4 1.8/609=73, 3.0/607=68...(21) QD1 LEU 76 - H LYS 26 far 0 89 0 - 5.3-6.6 QD2 LEU 30 - H LYS 26 far 0 60 0 - 5.6-6.2 QD2 LEU 23 - H LYS 26 far 0 92 0 - 5.8-6.3 QB ALA 75 - H LYS 26 far 0 60 0 - 7.2-7.8 HB3 LEU 30 - H LYS 26 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 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 4.4-5.4 3.0/610=90, 3.0/609=89...(18) HE3 LYS 26 + H LYS 26 OK 100 100 100 100 4.7-5.2 3.0/610=90, 3.0/609=89...(18) 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 4.7-5.2 3.0/610=90, 3.0/609=89...(18) HE2 LYS 26 + H LYS 26 OK 100 100 100 100 4.4-5.4 3.0/610=90, 3.0/609=89...(18) 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): 2 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 OK 58 97 100 60 3.6-3.9 3.6/4487=29, 4518/96=28...(5) 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 2.5-2.8 1.8/616=67, 4.0=64...(18) HB3 ARG 28 - H ARG 27 far 0 98 0 - 5.4-6.9 HB2 ARG 28 - H ARG 27 far 0 97 0 - 5.8-6.9 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 3.5-3.9 1.8/615=78, 4.0=74...(15) HB2 LEU 30 - H ARG 27 far 0 99 0 - 6.2-7.2 Violated in 15 structures by 0.05 A. Peak 617 from nnoeabs.peaks (1.42, 8.16, 120.88 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 27 + H ARG 27 OK 100 100 100 100 3.6-4.3 2.9/615=71, 2.9/616=67...(14) Violated in 1 structures by 0.01 A. Peak 618 from nnoeabs.peaks (1.52, 8.16, 120.88 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.98: HB3 LYS 26 + H ARG 27 OK 98 100 100 98 2.5-2.9 1.8/98=55, 606/96=52...(13) ! HG3 ARG 27 - H ARG 27 far 5 100 5 - 3.5-4.7 HG LEU 30 - H ARG 27 far 0 78 0 - 4.2-5.2 QB ALA 72 - H ARG 27 far 0 71 0 - 7.1-7.9 HD3 LYS 17 - H ARG 27 far 0 98 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 619 from nnoeabs.peaks (3.18, 8.16, 120.88 ppm; 5.26 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 27 + H ARG 27 OK 100 100 100 100 5.1-5.8 1799/3.0=89, 3.5/615=89...(14) HD2 ARG 28 - H ARG 27 poor 19 76 30 84 5.6-8.4 4.7/4556=60, 5.9/106=51...(4) HD3 ARG 28 - H ARG 27 poor 19 73 30 84 5.7-8.4 4.7/4556=60, 5.9/106=51...(4) HB2 PHE 80 - H ARG 27 far 0 99 0 - 8.4-10.2 Violated in 17 structures by 0.15 A. Peak 620 from nnoeabs.peaks (3.59, 8.16, 120.88 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 27 + H ARG 27 OK 100 100 100 100 4.7-5.0 1765/3.0=86, 3.5/615=83...(14) Violated in 15 structures by 0.03 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; 2.84 A): 2 out of 4 assignments used, quality = 0.92: HB3 ARG 28 + H ARG 28 OK 72 83 100 88 2.7-3.4 4.0=36, 1.8/1822=28...(12) * HB2 ARG 28 + H ARG 28 OK 70 100 80 87 2.2-4.0 4.0=36, 1.8/1830=28...(12) HB2 ARG 27 - H ARG 28 far 5 97 5 - 3.5-4.3 HG2 GLU 51 - H ARG 28 far 0 81 0 - 9.6-12.3 Violated in 4 structures by 0.01 A. Peak 624 from nnoeabs.peaks (1.77, 8.35, 122.42 ppm; 2.74 A): 2 out of 3 assignments used, quality = 0.88: * HB3 ARG 28 + H ARG 28 OK 85 100 100 85 2.7-3.4 4.0=32, 1.8/1822=26...(12) HB2 ARG 28 + H ARG 28 OK 24 83 35 84 2.2-4.0 4.0=32, 1.8/1830=25...(12) HB2 ARG 27 - H ARG 28 far 5 98 5 - 3.5-4.3 Violated in 9 structures by 0.05 A. Peak 625 from nnoeabs.peaks (1.66, 8.35, 122.42 ppm; 3.01 A): 2 out of 2 assignments used, quality = 0.99: HG3 ARG 28 + H ARG 28 OK 97 100 100 97 2.1-3.9 1838=41, 3.0/624=40...(16) * HG2 ARG 28 + H ARG 28 OK 63 100 65 97 2.4-4.6 3.0/624=40, 1.8/1846=34...(16) Violated in 7 structures by 0.20 A. Peak 626 from nnoeabs.peaks (1.66, 8.35, 122.42 ppm; 3.01 A): 2 out of 3 assignments used, quality = 0.99: * HG3 ARG 28 + H ARG 28 OK 97 100 100 97 2.1-3.9 1846=41, 3.0/624=40...(16) HG2 ARG 28 + H ARG 28 OK 63 100 65 97 2.4-4.6 3.0/624=40, 1.8/1846=34...(16) HB2 LEU 30 - H ARG 28 far 0 60 0 - 6.6-7.7 Violated in 7 structures by 0.20 A. Peak 627 from nnoeabs.peaks (3.16, 8.35, 122.42 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 28 + H ARG 28 OK 100 100 100 100 1.9-4.9 1854=60, 1855/3.0=60...(15) HD2 ARG 27 + H ARG 28 OK 76 76 100 100 2.6-4.2 1.8/113=79, 3.5/109=72...(8) 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 = 0.92: HD2 ARG 27 + H ARG 28 OK 73 73 100 99 2.6-4.2 1.8/113=75, 3.5/109=69...(8) * HD3 ARG 28 + H ARG 28 OK 70 100 70 100 1.9-5.2 1821/3.0=58, 1.8/1854=53...(15) 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 2.3-2.9 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 ALA 89 - H MET 11 far 0 32 0 - 6.5-38.3 HA ASP 53 - H LEU 30 far 0 96 0 - 7.0-7.9 HA LEU 87 - H MET 11 far 0 46 0 - 8.1-33.4 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 = 0.99: * HB2 LEU 30 + H LEU 30 OK 99 100 100 99 2.8-3.6 3.0/636=52, 4.0=46...(16) HB3 ARG 27 - H LEU 30 far 0 99 0 - 4.3-7.4 HG3 ARG 28 - H LEU 30 far 0 60 0 - 5.0-6.5 HB3 LYS 31 - H LEU 30 far 0 98 0 - 5.5-6.0 HB3 GLU 51 - H LEU 30 far 0 99 0 - 7.0-9.2 HB3 LEU 73 - H MET 11 far 0 43 0 - 7.1-16.7 HD3 LYS 31 - H LEU 30 far 0 87 0 - 7.4-8.0 HD2 LYS 31 - H LEU 30 far 0 83 0 - 7.9-8.7 HB3 LYS 17 - H MET 11 far 0 29 0 - 8.6-13.1 Violated in 12 structures by 0.25 A. Peak 635 from nnoeabs.peaks (0.90, 8.11, 119.36 ppm; 3.16 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 30 + H LEU 30 OK 100 100 100 100 2.8-3.7 1.8/634=70, 3.0/636=53...(20) QD2 LEU 30 + H LEU 30 OK 59 60 100 99 2.1-2.7 2.1/636=67, 2.1/637=54...(16) QD2 LEU 23 - H LEU 30 far 0 92 0 - 5.9-6.7 QD1 LEU 87 - H MET 11 far 0 59 0 - 6.7-26.9 QB ALA 75 - H LEU 30 far 0 60 0 - 7.6-8.2 QD1 LEU 76 - H MET 11 far 0 47 0 - 9.1-14.3 QD1 LEU 76 - H LEU 30 far 0 89 0 - 9.9-11.3 HD3 LYS 26 - H LEU 30 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 636 from nnoeabs.peaks (1.54, 8.11, 119.36 ppm; 2.99 A): 1 out of 6 assignments used, quality = 0.99: * HG LEU 30 + H LEU 30 OK 99 100 100 99 1.9-2.3 1897=60, 2.1/637=48...(15) HG3 ARG 27 - H LEU 30 far 0 78 0 - 4.6-7.7 HB3 LEU 87 - H MET 11 far 0 57 0 - 7.9-34.1 HB3 LYS 26 - H LEU 30 far 0 78 0 - 8.1-8.9 QB ALA 71 - H MET 11 far 0 43 0 - 8.8-14.5 QB ALA 71 - H LEU 30 far 0 83 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 637 from nnoeabs.peaks (0.77, 8.11, 119.36 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 30 + H LEU 30 OK 100 100 100 100 3.6-3.9 2.1/636=80, 2.1/1911=62...(16) QD1 LEU 12 - H MET 11 far 2 37 5 - 2.3-6.8 QD1 LEU 73 - H MET 11 far 0 58 0 - 4.9-12.0 QD1 LEU 23 - H LEU 30 far 0 87 0 - 5.8-7.4 QG1 VAL 20 - H MET 11 far 0 37 0 - 7.1-12.8 QG1 VAL 20 - H LEU 30 far 0 73 0 - 8.0-9.0 QD2 LEU 79 - H LEU 30 far 0 92 0 - 8.7-10.2 HG2 LYS 26 - H LEU 30 far 0 78 0 - 9.5-11.3 Violated in 20 structures by 0.11 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 2.1-2.7 2.1/636=72, 1911=66...(16) HB3 LEU 30 + H LEU 30 OK 60 60 100 100 2.8-3.7 1.8/634=75, 3.0/636=57...(20) QD2 LEU 73 - H MET 11 far 0 29 0 - 5.3-12.7 QD2 LEU 87 - H MET 11 far 0 35 0 - 6.3-26.1 QD1 LEU 87 - H MET 11 far 0 37 0 - 6.7-26.9 QB ALA 75 - H LEU 30 far 0 100 0 - 7.6-8.2 QD1 LEU 76 - H MET 11 far 0 54 0 - 9.1-14.3 QD1 LEU 76 - H LEU 30 far 0 96 0 - 9.9-11.3 HD3 LYS 26 - H LEU 30 far 0 60 0 - 9.9-11.7 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 - 6.2-7.3 HA ARG 27 - H LYS 31 far 0 83 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 641 from nnoeabs.peaks (1.79, 8.49, 121.74 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LYS 31 + H LYS 31 OK 100 100 100 100 3.8-3.8 1928=90, 1.8/1938=68...(13) HG2 GLU 51 - H LYS 31 far 0 81 0 - 4.4-6.4 HG3 GLU 51 - H LYS 31 far 0 78 0 - 5.6-7.0 HB3 GLU 33 - H LYS 31 far 0 63 0 - 7.1-9.1 HB2 ARG 27 - H LYS 31 far 0 97 0 - 7.3-9.3 HB2 MET 48 - H LYS 31 far 0 99 0 - 8.8-10.4 HB2 ARG 28 - H LYS 31 far 0 100 0 - 9.1-10.4 HB3 ARG 28 - H LYS 31 far 0 83 0 - 9.1-10.5 QB ALA 74 - H LYS 31 far 0 97 0 - 9.6-10.3 HG LEU 76 - H LYS 31 far 0 81 0 - 9.8-11.0 Violated in 20 structures by 0.49 A. Peak 642 from nnoeabs.peaks (1.70, 8.49, 121.74 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 31 + H LYS 31 OK 98 100 100 98 3.0-3.1 1938=70, 1.8/641=60...(13) HB2 LEU 30 + H LYS 31 OK 97 98 100 98 2.2-2.7 1.8/128=68, 3.0/126=53...(11) HB3 GLU 51 - H LYS 31 far 0 89 0 - 3.9-6.0 HD3 LYS 31 - H LYS 31 far 0 65 0 - 5.6-5.7 HD2 LYS 31 - H LYS 31 far 0 60 0 - 6.0-6.1 HB3 ARG 27 - H LYS 31 far 0 100 0 - 7.2-10.2 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 = 1.00: * HG2 LYS 31 + H LYS 31 OK 100 100 100 100 4.3-4.5 1948=80, 3.0/641=71...(13) HG2 ARG 27 - H LYS 31 far 0 97 0 - 7.9-10.5 HD3 LYS 56 - H LYS 31 far 0 92 0 - 8.3-10.5 Violated in 20 structures by 0.45 A. Peak 644 from nnoeabs.peaks (1.30, 8.49, 121.74 ppm; 4.11 A): 2 out of 4 assignments used, quality = 1.00: * HG3 LYS 31 + H LYS 31 OK 100 100 100 100 4.5-4.6 1958=92, 1.8/643=79...(15) HB VAL 50 + H LYS 31 OK 66 71 100 93 4.3-4.9 2.1/4602=76, 4.5/6067=38...(5) HG3 LYS 56 - H LYS 31 far 0 83 0 - 6.8-9.9 HB3 LYS 68 - H LYS 31 far 0 99 0 - 8.9-10.1 Violated in 8 structures by 0.02 A. Peak 645 from nnoeabs.peaks (1.67, 8.49, 121.74 ppm; 3.02 A): 2 out of 8 assignments used, quality = 0.92: HB2 LEU 30 + H LYS 31 OK 81 83 100 98 2.2-2.7 1.8/128=68, 3.0/126=53...(11) HB3 LYS 31 + H LYS 31 OK 58 60 100 96 3.0-3.1 1.8/641=59, 3.9=46...(11) HB3 GLU 51 - H LYS 31 far 0 96 0 - 3.9-6.0 HD3 LYS 31 - H LYS 31 far 0 100 0 - 5.6-5.7 ! HD2 LYS 31 - H LYS 31 far 0 100 0 - 6.0-6.1 HB3 ARG 27 - H LYS 31 far 0 65 0 - 7.2-10.2 HG3 ARG 28 - H LYS 31 far 0 98 0 - 9.1-11.0 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): 2 out of 8 assignments used, quality = 0.95: HB2 LEU 30 + H LYS 31 OK 85 87 100 98 2.2-2.7 1.8/128=68, 3.0/126=53...(11) HB3 LYS 31 + H LYS 31 OK 63 65 100 96 3.0-3.1 1.8/641=59, 1938=46...(13) HB3 GLU 51 - H LYS 31 far 0 97 0 - 3.9-6.0 ! HD3 LYS 31 - H LYS 31 far 0 100 0 - 5.6-5.7 HD2 LYS 31 - H LYS 31 far 0 100 0 - 6.0-6.1 HB3 ARG 27 - H LYS 31 far 0 71 0 - 7.2-10.2 HG3 ARG 28 - H LYS 31 far 0 97 0 - 9.1-11.0 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 - 8.6-8.9 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 = 1.00: * HB2 TYR 32 + H TYR 32 OK 100 100 100 100 2.4-2.5 1.8/652=83, 2.5/654=74...(7) HG2 MET 48 - H TYR 32 far 0 90 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 652 from nnoeabs.peaks (2.86, 8.68, 124.25 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.97: * HB3 TYR 32 + H TYR 32 OK 97 100 100 97 3.6-3.7 2020=63, 2.5/654=61...(6) HB3 ASN 24 - H TYR 32 far 0 100 0 - 7.7-9.3 HE2 LYS 65 - H TYR 32 far 0 71 0 - 9.5-16.1 Violated in 20 structures by 0.55 A. Peak 653 from nnoeabs.peaks (6.67, 8.68, 124.25 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * QE TYR 32 + H TYR 32 OK 100 100 100 100 4.4-4.6 2.2/654=94, 4600=84...(6) Violated in 20 structures by 0.29 A. Peak 654 from nnoeabs.peaks (6.82, 8.68, 124.25 ppm; 2.97 A): 1 out of 1 assignment used, quality = 0.99: * QD TYR 32 + H TYR 32 OK 99 100 100 99 2.1-2.3 4596=76, 2.5/652=52...(12) 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 - 7.4-8.3 HA PHE 57 - H GLU 33 far 0 83 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 657 from nnoeabs.peaks (1.94, 9.44, 124.37 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 33 + H GLU 33 OK 99 100 100 99 2.6-4.0 2044=83, 1.8/2050=55...(11) QE MET 48 + H GLU 33 OK 93 96 100 97 2.9-3.7 4891/2.9=38, 4884/145=31...(16) HG3 GLU 49 - H GLU 33 far 0 90 0 - 4.4-6.2 HB2 GLU 51 - H GLU 33 far 0 71 0 - 6.0-7.7 HB VAL 47 - H GLU 33 far 0 96 0 - 8.7-9.3 HB2 GLN 58 - H GLU 33 far 0 87 0 - 9.0-9.4 Violated in 1 structures by 0.00 A. Peak 658 from nnoeabs.peaks (1.81, 9.44, 124.37 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.99: * HB3 GLU 33 + H GLU 33 OK 98 100 100 98 2.5-3.9 2050=63, 1.8/2044=58...(12) HB2 MET 48 + H GLU 33 OK 37 81 60 77 3.4-5.8 3.0/4644=29, 4606/147=21...(11) HB2 LYS 31 - H GLU 33 far 0 63 0 - 6.9-7.3 HG3 GLU 51 - H GLU 33 far 0 99 0 - 7.5-9.8 HG2 GLU 51 - H GLU 33 far 0 99 0 - 8.5-9.9 Violated in 8 structures by 0.02 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 2.4-4.3 1.8/660=87, 3.0/2044=73...(12) HE2 LYS 68 - H GLU 33 far 0 99 0 - 5.4-8.0 Violated in 5 structures by 0.01 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 2.3-3.9 2049/2044=62, 1.8/659=62...(10) Violated in 7 structures by 0.05 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 5 assignments used, quality = 0.98: * HB2 LEU 34 + H LEU 34 OK 98 100 100 98 2.4-3.2 2075=68, 1.8/664=65...(10) HB3 GLU 49 - H LEU 34 far 0 76 0 - 5.9-6.9 HG2 GLU 49 - H LEU 34 far 0 81 0 - 7.6-8.8 HB2 GLU 51 - H LEU 34 far 0 65 0 - 9.1-10.7 HE3 LYS 68 - H LEU 34 far 0 99 0 - 9.4-10.9 Violated in 1 structures by 0.01 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 2.4-3.2 1.8/663=72, 2082=64...(12) HG2 LYS 31 - H LEU 34 far 0 93 0 - 7.0-7.6 HB3 LYS 64 - H LEU 34 far 0 85 0 - 7.9-11.3 Violated in 1 structures by 0.00 A. Peak 665 from nnoeabs.peaks (1.51, 8.79, 126.77 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 34 + H LEU 34 OK 100 100 100 100 4.1-4.5 3.0/663=73, 3.0/664=71...(9) HD3 LYS 64 - H LEU 34 far 0 98 0 - 6.4-8.7 QB ALA 71 - H LEU 34 far 0 100 0 - 7.6-8.0 HG2 GLU 37 - H LEU 34 far 0 95 0 - 9.4-11.5 HB2 LYS 56 - H LEU 34 far 0 93 0 - 9.8-12.6 Violated in 20 structures by 0.48 A. Peak 666 from nnoeabs.peaks (1.06, 8.79, 126.77 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 34 + H LEU 34 OK 100 100 100 100 4.2-4.4 2096=81, 3.1/663=72...(10) HG2 LYS 56 - H LEU 34 far 0 99 0 - 9.5-12.0 Violated in 20 structures by 0.41 A. Peak 667 from nnoeabs.peaks (1.22, 8.79, 126.77 ppm; 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 2104/3.0=79, 3.1/663=76...(12) HG13 ILE 35 - H LEU 34 far 0 95 0 - 5.5-6.6 HD2 LYS 68 - H LEU 34 far 0 98 0 - 6.8-8.3 HD3 LYS 68 - H LEU 34 far 0 97 0 - 7.6-9.5 Violated in 20 structures by 0.27 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 3.1-3.4 2117=78, 163/161=56...(17) HB2 GLU 49 - H ILE 35 far 0 63 0 - 5.2-5.8 HB3 GLU 37 - H ILE 35 far 0 96 0 - 5.4-6.2 HB3 GLN 58 - H ILE 35 far 0 87 0 - 6.7-7.6 Violated in 1 structures by 0.00 A. Peak 671 from nnoeabs.peaks (0.82, 8.98, 126.94 ppm; 3.31 A): 2 out of 4 assignments used, quality = 1.00: * QG2 ILE 35 + H ILE 35 OK 100 100 100 100 3.7-3.9 2124=70, 2.1/670=64...(16) QG1 VAL 47 + H ILE 35 OK 96 100 100 96 3.6-4.0 4837/674=34, 164/161=31...(14) QG2 VAL 47 - H ILE 35 far 0 89 0 - 4.7-5.1 HG3 LYS 68 - H ILE 35 far 0 81 0 - 7.1-8.3 Violated in 19 structures by 0.05 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 1.9-3.6 2131=79, 1.8/2138=69...(19) 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 1.9-3.9 1.8/672=53, 2138=53...(19) QD1 LEU 34 + H ILE 35 OK 94 95 100 100 1.9-2.6 3921=69, 2104/155=49...(22) HD2 LYS 68 - H ILE 35 far 0 100 0 - 8.5-9.5 HD3 LYS 68 - H ILE 35 far 0 100 0 - 8.9-10.2 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 2.0-2.8 2145=100, 2146/3.0=77...(19) 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 2.7-3.6 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 2.6-3.6 2160=81, 1.8/677=68...(11) HD3 ARG 27 - HE22 GLN 55 far 0 31 0 - 7.8-10.1 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; 3.87 A): 2 out of 3 assignments used, quality = 0.99: * HB2 GLU 37 + H GLU 37 OK 99 100 100 99 2.9-4.0 4.1=86, 1.8/2176=76...(6) HG3 GLU 37 + H GLU 37 OK 31 63 55 91 3.3-5.2 3.0/2176=59, 4.9=48...(6) HB2 LYS 44 - H GLU 37 far 0 100 0 - 5.9-11.4 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 3.0-3.8 2176=100, 1.8/681=60...(8) 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 4.0-5.2 4.9=100 HG LEU 34 + H GLU 37 OK 93 95 100 98 5.0-5.7 2.1/4683=76, 4694/4.6=59...(5) HB2 ARG 45 - H GLU 37 far 0 99 0 - 6.5-9.0 HD3 LYS 64 - H GLU 37 far 0 78 0 - 7.5-12.1 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 = 0.99: * HG3 GLU 37 + H GLU 37 OK 98 100 100 98 3.3-5.2 3.0/2176=72, 4.9=68...(6) HB2 GLU 37 + H GLU 37 OK 63 63 100 100 2.9-4.0 4.1=100 HB2 LYS 44 - H GLU 37 far 0 65 0 - 5.9-11.4 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 - 5.8-7.8 HA ASP 43 - H THR 38 far 0 99 0 - 8.0-10.0 HA HIS 42 - H THR 38 far 0 83 0 - 9.2-13.1 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 2.6-4.0 3.8=100 HA3 GLY 40 - H THR 38 far 0 85 0 - 7.4-9.1 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 2.1-3.8 2202=100, 2197/3.0=62...(7) QD2 LEU 34 - H THR 38 far 0 85 0 - 5.9-6.9 Violated in 3 structures by 0.02 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 2.7-3.0 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 2.4-2.9 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 1 assignment used, quality = 1.00: * HA2 GLY 40 + H GLY 40 OK 100 100 100 100 2.3-3.0 3.0=100 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 8 85 10 - 3.3-6.8 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 2.3-2.9 3.0=100 HA HIS 42 + H ASP 43 OK 65 65 100 100 2.3-3.6 3.6=100 HA THR 38 - H ASP 43 far 0 99 0 - 6.5-10.8 HA ASN 63 - H ASP 43 far 0 89 0 - 8.8-12.1 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 2 assignments used, quality = 1.00: * HB2 ASP 43 + H ASP 43 OK 100 100 100 100 2.5-4.0 4.0=100 HB3 PHE 46 - H ASP 43 far 0 60 0 - 9.7-12.2 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 2.4-3.9 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 - 5.3-5.8 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 2.2-3.5 1.8/702=71, 2256=62...(9) HB VAL 66 - H LYS 44 far 0 63 0 - 8.2-13.3 HG3 GLU 37 - H LYS 44 far 0 65 0 - 8.3-11.4 HB2 GLU 37 - H LYS 44 far 0 100 0 - 9.6-11.9 Violated in 1 structures by 0.00 A. Peak 702 from nnoeabs.peaks (1.54, 7.57, 121.44 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * HB3 LYS 44 + H LYS 44 OK 99 100 100 99 2.1-4.0 2266=79, 1.8/701=72...(9) Violated in 17 structures by 0.12 A. Peak 703 from nnoeabs.peaks (1.37, 7.57, 121.44 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 44 + H LYS 44 OK 100 100 100 100 2.1-4.1 2.9/701=71, 2.9/702=70...(12) QB ALA 67 - H LYS 44 far 0 100 0 - 8.5-10.7 HG2 LYS 91 - H LYS 44 far 0 85 0 - 8.8-49.1 HG3 LYS 91 - H LYS 44 far 0 85 0 - 9.9-50.6 Violated in 3 structures by 0.01 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 3.1-4.4 2286=95, 1.8/703=85...(12) HG2 ARG 45 - H LYS 44 far 0 100 0 - 5.5-8.3 Violated in 2 structures by 0.01 A. Peak 705 from nnoeabs.peaks (1.42, 7.57, 121.44 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 44 + H LYS 44 OK 100 100 100 100 2.7-4.5 2252/3.0=79, 1.8/706=75...(14) HB3 LYS 64 - H LYS 44 far 0 83 0 - 9.1-16.5 Violated in 6 structures by 0.01 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 3.9-4.6 1.8/705=80, 2253/3.0=78...(13) HG3 ARG 45 - H LYS 44 far 0 65 0 - 5.8-8.4 QB ALA 60 - H LYS 44 far 0 85 0 - 8.2-9.5 Violated in 13 structures by 0.02 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 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 711 from nnoeabs.peaks (1.93, 8.63, 119.94 ppm; 3.29 A): 2 out of 9 assignments used, quality = 0.99: * HB VAL 47 + H VAL 47 OK 99 100 100 99 2.6-3.0 4.0=58, 2.1/712=56...(13) HG3 GLU 49 + H GLN 58 OK 20 45 55 83 3.3-6.1 4942/3.0=22, 5251/4.6=21...(11) QE MET 48 - H VAL 47 far 0 100 0 - 5.7-6.6 HD2 LYS 78 - H GLN 58 far 0 42 0 - 8.6-11.6 HB VAL 47 - H GLN 58 far 0 45 0 - 9.0-9.5 QE MET 48 - H GLN 58 far 0 45 0 - 9.0-9.5 HB2 GLU 33 - H VAL 47 far 0 96 0 - 9.2-10.5 HB2 GLU 33 - H GLN 58 far 0 40 0 - 9.4-11.4 HG3 GLU 49 - H VAL 47 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 712 from nnoeabs.peaks (0.84, 8.63, 119.94 ppm; 3.05 A): 2 out of 9 assignments used, quality = 0.98: * QG2 VAL 47 + H VAL 47 OK 97 100 100 97 2.7-2.9 2.1/711=46, 3.9=46...(17) QG1 VAL 47 + H VAL 47 OK 25 85 30 97 3.9-4.0 2.1/711=46, 3.9=46...(16) QG1 VAL 47 - H GLN 58 far 0 33 0 - 5.5-6.0 QG2 ILE 35 - H VAL 47 far 0 89 0 - 6.0-6.9 QB ALA 75 - H GLN 58 far 0 22 0 - 6.1-6.6 QG2 ILE 35 - H GLN 58 far 0 35 0 - 6.8-7.2 QG2 VAL 47 - H GLN 58 far 0 45 0 - 7.7-8.3 QD2 LEU 73 - H GLN 58 far 0 45 0 - 8.2-10.5 QD2 LEU 87 - H GLN 58 far 0 45 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 713 from nnoeabs.peaks (0.82, 8.63, 119.94 ppm; 3.05 A): 2 out of 9 assignments used, quality = 0.88: QG2 VAL 47 + H VAL 47 OK 83 85 100 97 2.7-2.9 2.1/711=46, 3.9=46...(17) * QG1 VAL 47 + H VAL 47 OK 29 100 30 97 3.9-4.0 2.1/711=46, 3.9=46...(16) QG1 VAL 47 - H GLN 58 far 0 45 0 - 5.5-6.0 QG2 ILE 35 - H VAL 47 far 0 100 0 - 6.0-6.9 QG2 ILE 35 - H GLN 58 far 0 45 0 - 6.8-7.2 HG3 LYS 68 - H VAL 47 far 0 85 0 - 7.2-8.7 QG2 VAL 47 - H GLN 58 far 0 33 0 - 7.7-8.3 QD2 LEU 73 - H GLN 58 far 0 34 0 - 8.2-10.5 QD2 LEU 87 - H GLN 58 far 0 30 0 - 9.6-23.6 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; 3.40 A): 1 out of 8 assignments used, quality = 0.98: * HB2 MET 48 + H MET 48 OK 98 100 100 98 2.5-3.8 4.0=59, 3.0/719=44...(13) HB2 LYS 91 - H MET 48 far 0 100 0 - 7.0-38.1 HB2 GLU 37 - H MET 48 far 0 78 0 - 7.1-9.2 QB ALA 74 - H MET 48 far 0 87 0 - 7.8-8.5 HB3 GLU 33 - H MET 48 far 0 81 0 - 8.1-9.5 HG3 GLU 37 - H MET 48 far 0 99 0 - 8.5-11.0 QE MET 11 - H MET 48 far 0 71 0 - 8.7-17.5 HB2 LYS 65 - H MET 48 far 0 99 0 - 9.8-10.7 Violated in 12 structures by 0.21 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 2.5-3.7 4.0=55, 3.0/719=41...(12) QB ALA 74 - H MET 48 far 0 73 0 - 7.8-8.5 QE MET 11 - H MET 48 far 0 89 0 - 8.7-17.5 Violated in 8 structures by 0.16 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 3.7-4.1 1.8/719=79, 3.0/717=73...(15) HB3 PHE 46 - H MET 48 far 4 81 5 - 4.9-6.2 HB2 TYR 32 - H MET 48 far 0 90 0 - 8.7-9.4 Violated in 5 structures by 0.01 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 2.3-3.0 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; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB VAL 47 + H MET 48 OK 100 100 100 100 4.1-4.4 2.1/202=88, 3.0/199=77...(10) ! QE MET 48 - H MET 48 far 0 100 0 - 4.8-5.2 HG3 GLU 49 - H MET 48 far 0 100 0 - 6.9-7.9 HB2 GLU 33 - H MET 48 far 0 96 0 - 8.0-9.4 Violated in 20 structures by 0.42 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 2.6-3.1 3.7=77, 1.8/724=73...(13) HB ILE 35 - H GLU 49 far 0 63 0 - 6.0-6.6 HB3 GLU 37 - H GLU 49 far 0 90 0 - 8.9-10.2 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 3.0-3.4 3.7=73, 1.8/723=69...(14) HG2 GLU 49 - H GLU 49 far 0 100 0 - 4.3-4.9 HB2 LEU 34 - H GLU 49 far 0 76 0 - 5.6-6.5 Violated in 2 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 3.0-3.4 3.7=73, 1.8/723=69...(14) ! HG2 GLU 49 - H GLU 49 far 0 100 0 - 4.3-4.9 HB2 LEU 34 - H GLU 49 far 0 81 0 - 5.6-6.5 HE3 LYS 68 - H GLU 49 far 0 60 0 - 7.2-8.5 Violated in 2 structures by 0.00 A. Peak 726 from nnoeabs.peaks (1.93, 9.43, 121.51 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: QE MET 48 + H GLU 49 OK 100 100 100 100 3.1-3.7 2447/206=53, 2445/204=51...(17) HB2 GLU 33 + H GLU 49 OK 22 90 30 79 3.6-5.3 3.0/4932=28...(8) ! HG3 GLU 49 - H GLU 49 far 15 100 15 - 4.2-4.9 HB VAL 47 - H GLU 49 far 0 100 0 - 6.6-6.9 Violated in 1 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 4 assignments used, quality = 1.00: * HB VAL 50 + H VAL 50 OK 100 100 100 100 3.1-3.4 4.0=89, 2.1/730=89...(9) HG3 LYS 31 - H VAL 50 far 0 71 0 - 7.2-8.0 QB ALA 60 - H VAL 50 far 0 92 0 - 9.1-9.7 HG2 LYS 91 - H VAL 50 far 0 68 0 - 9.4-34.4 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 1.9-2.1 2491=82, 2.1/729=40...(18) QD2 LEU 76 - H VAL 50 far 0 85 0 - 9.4-10.2 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 3.8-3.9 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; 3.11 A): 1 out of 4 assignments used, quality = 0.97: * HB2 GLU 51 + H GLU 51 OK 97 100 100 97 2.4-3.2 2507=62, 1.8/2513=49...(10) HB2 GLU 33 - H GLU 51 far 0 71 0 - 5.5-7.7 HE3 LYS 68 - H GLU 51 far 0 85 0 - 8.9-11.0 HB2 GLN 58 - H GLU 51 far 0 99 0 - 9.6-10.1 Violated in 11 structures by 0.03 A. Peak 735 from nnoeabs.peaks (1.68, 8.06, 129.13 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.99: * HB3 GLU 51 + H GLU 51 OK 98 100 100 98 2.2-3.2 1.8/734=73, 2513=60...(12) HB3 LYS 31 + H GLU 51 OK 38 89 100 43 3.4-3.8 3.9/5087=25, 5019/220=11...(5) HB2 LEU 30 - H GLU 51 far 0 99 0 - 4.2-5.5 HD3 LYS 31 - H GLU 51 far 0 97 0 - 5.7-6.3 HD2 LYS 31 - H GLU 51 far 0 96 0 - 6.2-6.9 HB3 ARG 27 - H GLU 51 far 0 92 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 736 from nnoeabs.peaks (1.81, 8.06, 129.13 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.59: * HG2 GLU 51 + H GLU 51 OK 59 100 60 98 4.0-4.6 3.0/734=59, 3.0/2513=47...(15) HG3 GLU 51 - H GLU 51 far 5 100 5 - 4.2-4.8 HB2 LYS 31 - H GLU 51 far 0 81 0 - 4.9-5.3 HB3 GLU 33 - H GLU 51 far 0 99 0 - 5.5-7.8 HB2 MET 48 - H GLU 51 far 0 93 0 - 7.8-9.3 Violated in 20 structures by 0.80 A. Peak 737 from nnoeabs.peaks (1.81, 8.06, 129.13 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.59: HG2 GLU 51 + H GLU 51 OK 59 100 60 98 4.0-4.6 3.0/734=59, 3.0/2513=47...(15) ! HG3 GLU 51 - H GLU 51 far 5 100 5 - 4.2-4.8 HB2 LYS 31 - H GLU 51 far 0 78 0 - 4.9-5.3 HB3 GLU 33 - H GLU 51 far 0 99 0 - 5.5-7.8 HB2 MET 48 - H GLU 51 far 0 92 0 - 7.8-9.3 Violated in 20 structures by 0.80 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 2.5-3.5 4.0=72, 2.1/742=37...(17) HG2 GLN 55 - H VAL 52 far 15 100 15 - 4.0-6.1 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 1.9-2.9 2.1/740=58, 4.0=56...(19) * QG1 VAL 52 + H VAL 52 OK 98 100 100 98 3.7-3.8 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 1.9-2.9 2.1/740=58, 4.0=56...(20) QG1 VAL 52 + H VAL 52 OK 98 100 100 98 3.7-3.8 2.1/740=58, 4.0=56...(13) QD2 LEU 23 - H VAL 52 far 0 68 0 - 4.6-6.0 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 = 0.88: * HA ASP 53 + H ASP 53 OK 88 100 100 88 2.3-2.3 2551=61, 233/985=26...(8) HA LEU 30 - H ASP 53 far 0 96 0 - 3.7-4.5 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 3.0-4.0 4.1=90, 3.0/744=84...(9) Violated in 2 structures by 0.01 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 2.9-4.1 4.1=98, 3.0/744=87...(9) HE3 LYS 56 - H ASP 53 far 0 60 0 - 7.0-10.9 HB3 PHE 57 - H ASP 53 far 0 81 0 - 8.8-10.0 Violated in 4 structures by 0.01 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 2.3-2.4 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 2.9-2.9 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): 2 out of 4 assignments used, quality = 0.99: * HB2 GLN 55 + H GLN 55 OK 97 100 100 97 2.3-3.7 1.8/753=56, 2577=43...(17) HG3 GLN 55 + H GLN 55 OK 64 100 65 98 2.0-4.1 1.8/754=53, 2.9/753=41...(13) HA ALA 75 - H GLN 55 far 0 92 0 - 7.2-8.4 HG2 GLU 49 - H GLN 55 far 0 81 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 753 from nnoeabs.peaks (1.75, 8.02, 121.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: * HB3 GLN 55 + H GLN 55 OK 99 100 100 99 3.1-3.6 3.9=57, 1.8/2577=54...(15) HB2 ARG 27 - H GLN 55 far 0 68 0 - 8.0-9.6 QB ALA 74 - H GLN 55 far 0 68 0 - 8.7-9.8 Violated in 14 structures by 0.22 A. Peak 754 from nnoeabs.peaks (2.17, 8.02, 121.22 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 55 + H GLN 55 OK 100 100 100 100 1.9-4.2 2.9/753=55, 1.8/2601=54...(16) HB VAL 52 - H GLN 55 far 10 100 10 - 4.1-6.3 Violated in 2 structures by 0.08 A. Peak 755 from nnoeabs.peaks (2.04, 8.02, 121.22 ppm; 2.90 A): 2 out of 4 assignments used, quality = 0.99: HB2 GLN 55 + H GLN 55 OK 97 100 100 97 2.3-3.7 1.8/753=56, 2577=43...(17) * HG3 GLN 55 + H GLN 55 OK 64 100 65 98 2.0-4.1 1.8/754=53, 2.9/753=41...(13) HA ALA 75 - H GLN 55 far 0 93 0 - 7.2-8.4 HG2 GLU 49 - H GLN 55 far 0 78 0 - 8.5-10.2 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 2.6-4.4 490=100, 494/754=88...(9) 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 - 5.0-5.4 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 9 assignments used, quality = 0.99: * HB2 LYS 56 + H LYS 56 OK 99 100 100 99 2.3-3.2 2619=59, 1.8/2629=44...(17) HD3 LYS 17 - H GLU 22 far 2 45 5 - 3.7-6.8 HD2 LYS 17 - H GLU 22 far 0 45 0 - 4.3-7.1 QB ALA 72 - H GLU 22 far 0 45 0 - 4.7-5.7 HB3 LYS 26 - H GLU 22 far 0 37 0 - 7.1-8.4 QB ALA 71 - H LYS 56 far 0 85 0 - 7.8-8.4 HG LEU 79 - H LYS 56 far 0 68 0 - 8.0-8.8 QB ALA 71 - H GLU 22 far 0 35 0 - 9.0-10.3 QB ALA 72 - H LYS 56 far 0 99 0 - 10.0-10.8 Violated in 5 structures by 0.05 A. Peak 761 from nnoeabs.peaks (1.38, 8.20, 120.64 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 56 + H LYS 56 OK 100 100 100 100 3.6-3.7 1.8/760=75, 2629=59...(17) HD3 LYS 56 + H LYS 56 OK 92 92 100 100 1.9-3.6 1.8/764=68, 2671/760=55...(19) QB ALA 69 - H GLU 22 far 0 46 0 - 6.5-7.4 HB3 LEU 12 - H GLU 22 far 0 47 0 - 6.8-12.0 HG3 LYS 91 - H LYS 56 far 0 65 0 - 9.5-32.6 HG2 LYS 68 - H GLU 22 far 0 44 0 - 9.7-12.6 Violated in 5 structures by 0.01 A. Peak 762 from nnoeabs.peaks (1.07, 8.20, 120.64 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 56 + H LYS 56 OK 100 100 100 100 2.0-4.2 1.8/763=80, 2639=76...(16) Violated in 14 structures by 0.28 A. Peak 763 from nnoeabs.peaks (1.28, 8.20, 120.64 ppm; 3.36 A): 1 out of 7 assignments used, quality = 1.00: * HG3 LYS 56 + H LYS 56 OK 100 100 100 100 3.1-3.9 2649=65, 1.8/762=63...(17) HG3 LYS 17 - H GLU 22 far 4 44 10 - 3.5-7.9 HB3 LEU 23 - H GLU 22 far 0 34 0 - 4.9-5.6 HB2 LYS 26 - H GLU 22 far 0 22 0 - 8.4-9.2 HB3 LYS 68 - H GLU 22 far 0 41 0 - 8.5-9.6 HG3 LYS 31 - H LYS 56 far 0 83 0 - 9.2-11.7 HG3 LYS 65 - H GLU 22 far 0 38 0 - 9.8-14.1 Violated in 17 structures by 0.29 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 1.9-3.4 3.0/763=49, 2625/2619=45...(20) HD3 LYS 17 - H GLU 22 far 4 30 15 - 3.7-6.8 HD2 LYS 17 - H GLU 22 far 0 30 0 - 4.3-7.1 HB3 LYS 26 - H GLU 22 far 0 40 0 - 7.1-8.4 QB ALA 71 - H LYS 56 far 0 96 0 - 7.8-8.4 QB ALA 71 - H GLU 22 far 0 42 0 - 9.0-10.3 HG LEU 30 - H GLU 22 far 0 45 0 - 9.4-10.3 Violated in 4 structures by 0.03 A. Peak 765 from nnoeabs.peaks (1.39, 8.20, 120.64 ppm; 3.31 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 56 + H LYS 56 OK 100 100 100 100 1.9-3.6 1.8/764=73, 2671/760=65...(19) HB3 LYS 56 + H LYS 56 OK 92 92 100 100 3.6-3.7 1.8/760=80, 2629=61...(17) QB ALA 69 - H GLU 22 far 0 45 0 - 6.5-7.4 HB3 LEU 12 - H GLU 22 far 0 37 0 - 6.8-12.0 HG2 LYS 31 - H LYS 56 far 0 92 0 - 8.9-11.7 HG2 LYS 68 - H GLU 22 far 0 27 0 - 9.7-12.6 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 3.6-4.9 3.0/764=87, 3.6/763=75...(15) HE3 LYS 56 + H LYS 56 OK 100 100 100 100 3.3-4.8 3.0/764=87, 3.6/763=75...(18) HB3 PHE 57 - H LYS 56 far 0 96 0 - 6.3-6.6 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 3.3-4.8 3.0/764=87, 3.6/763=75...(18) HE2 LYS 56 + H LYS 56 OK 100 100 100 100 3.6-4.9 3.0/764=87, 3.6/763=75...(15) HB3 PHE 57 - H LYS 56 far 0 99 0 - 6.3-6.6 HB3 ASP 53 - H LYS 56 far 0 60 0 - 7.3-8.8 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 3 assignments used, quality = 1.00: * HA PHE 57 + H PHE 57 OK 99 100 100 99 2.9-2.9 2.9=92, 3.0/256=37...(12) HA LYS 56 + H PHE 57 OK 95 98 100 97 2.1-2.4 3991=66, 3.0/250=32...(20) HA GLU 33 - H PHE 57 far 0 83 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 770 from nnoeabs.peaks (3.17, 8.80, 121.50 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 57 + H PHE 57 OK 100 100 100 100 3.7-3.9 1.8/771=84, 4.0=81...(12) Violated in 18 structures by 0.06 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 2.6-2.9 2.5/773=61, 1.8/770=61...(16) HE2 LYS 56 - H PHE 57 far 0 96 0 - 6.2-7.9 HE3 LYS 56 - H PHE 57 far 0 99 0 - 6.5-7.6 HB3 ASP 53 - H PHE 57 far 0 81 0 - 8.7-10.3 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 2.2-3.3 4649=62, 2.5/771=59...(19) HD2 HIS 15 - H ASN 18 far 0 51 0 - 6.9-13.0 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 - 8.1-8.6 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 5 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 - 8.6-10.4 HB2 GLU 33 - H VAL 47 far 0 34 0 - 9.2-10.5 HB2 GLN 58 - H VAL 47 far 0 45 0 - 9.2-9.8 HB2 GLU 33 - H GLN 58 far 0 87 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 777 from nnoeabs.peaks (1.89, 8.64, 119.55 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.99: * HB3 GLN 58 + H GLN 58 OK 99 100 100 99 3.4-3.6 2745=73, 1.8/2737=62...(12) HB ILE 35 - H VAL 47 far 0 34 0 - 4.8-6.0 HB3 GLN 58 - H VAL 47 far 0 45 0 - 7.6-8.2 HB ILE 35 - H GLN 58 far 0 87 0 - 8.0-8.9 HB3 LYS 78 - H GLN 58 far 0 81 0 - 8.4-9.4 Violated in 7 structures by 0.01 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 3.1-3.6 2753=94, 2.9/776=72...(14) HG2 GLN 58 - H VAL 47 far 0 45 0 - 8.8-9.5 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 4.0-4.4 2761=100, 1.8/778=90...(13) HG3 GLN 58 - H VAL 47 far 0 45 0 - 7.2-7.8 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 2.7-2.8 3.0=100 HA3 GLY 61 - H GLY 59 far 0 90 0 - 8.1-8.6 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 2.8-2.9 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 4 assignments used, quality = 0.99: * QB ALA 60 + H ALA 60 OK 99 100 100 99 2.3-2.7 2.9=97, 5363/273=29...(12) HG3 ARG 45 - H ALA 60 far 0 99 0 - 6.0-9.0 HB3 LYS 68 - H ALA 60 far 0 89 0 - 8.5-10.2 HB VAL 50 - H ALA 60 far 0 92 0 - 9.6-11.0 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 2.6-3.0 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 2.5-2.9 2.9=100 HA2 GLY 59 - H GLY 61 far 0 90 0 - 5.8-6.6 HA LYS 91 - H GLY 61 far 0 65 0 - 7.1-39.9 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 2.3-2.9 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 2.2-3.8 3.9=100 HA LYS 91 - H SER 62 far 0 90 0 - 8.0-40.7 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 2.3-3.8 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 4 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 - 7.1-13.3 HA THR 38 - H ASN 63 far 0 97 0 - 9.2-11.6 HA LEU 12 - H ASN 63 far 0 92 0 - 9.8-14.0 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 2.7-3.9 4.0=100 HE3 LYS 65 - H ASN 63 far 0 60 0 - 7.0-10.0 Violated in 0 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 2.9-4.0 4.0=100 HE2 LYS 65 - H ASN 63 far 0 85 0 - 6.9-9.9 HE3 LYS 65 - H ASN 63 far 0 76 0 - 7.0-10.0 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 3.7-5.1 5401/5395=86, 5.5=75...(6) Violated in 3 structures by 0.01 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 2.1-3.6 4.0=100 QB ALA 67 + H LYS 64 OK 93 98 100 94 4.4-4.8 4172/3.0=73, 5393/4.6=39...(7) HG2 LYS 68 - H LYS 64 far 0 99 0 - 6.6-9.4 HG2 LYS 44 - H LYS 64 far 0 99 0 - 7.1-14.7 QB ALA 69 - H LYS 64 far 0 76 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 804 from nnoeabs.peaks (1.44, 8.29, 119.85 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 64 + H LYS 64 OK 100 100 100 100 2.1-3.6 4.0=100 HD2 LYS 64 + H LYS 64 OK 68 92 75 99 2.6-5.9 2.9/805=65, ~2824=45...(12) HG2 LYS 65 - H LYS 64 poor 20 100 30 67 4.5-7.2 2937/996=54, 1.8/4035=11...(6) HD2 LYS 44 - H LYS 64 far 0 83 0 - 5.8-13.1 HB3 LEU 34 - H LYS 64 far 0 85 0 - 7.3-9.6 HB3 ARG 45 - H LYS 64 far 0 95 0 - 7.6-10.7 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 2.6-4.6 4.8=74, 2821/3.0=73...(13) Violated in 7 structures by 0.04 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 2.4-4.4 4.8=100 QG2 VAL 20 - H LYS 64 far 0 73 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 807 from nnoeabs.peaks (1.46, 8.29, 119.85 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.98: HB3 LYS 64 + H LYS 64 OK 92 92 100 100 2.1-3.6 4.0=100 * HD2 LYS 64 + H LYS 64 OK 69 100 70 99 2.6-5.9 2.9/805=64, ~2824=45...(12) HG2 LYS 65 - H LYS 64 poor 19 97 20 - 4.5-7.2 HB3 ARG 45 - H LYS 64 far 0 100 0 - 7.6-10.7 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 3.1-5.3 6.2=100 HB3 LYS 44 + H LYS 64 OK 21 89 80 29 5.2-11.8 4796/5414=15, 4796/5414=15 HG2 GLU 37 - H LYS 64 poor 16 78 20 - 6.2-8.8 HB2 ARG 45 - H LYS 64 far 0 92 0 - 8.3-10.9 HG LEU 34 - H LYS 64 far 0 98 0 - 8.8-10.5 QB ALA 71 - H LYS 64 far 0 100 0 - 9.1-9.8 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 = 0.98: * HB2 LYS 65 + H LYS 65 OK 98 100 100 98 2.1-2.8 1.8/814=63, 2917=60...(18) QE MET 11 - H LYS 65 far 0 85 0 - 6.5-12.8 HB2 MET 48 - H LYS 65 far 0 99 0 - 7.3-8.8 HB2 LYS 44 - H LYS 65 far 0 65 0 - 7.6-14.9 HG3 GLU 37 - H LYS 65 far 0 100 0 - 8.2-11.3 HB2 GLU 37 - H LYS 65 far 0 63 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 814 from nnoeabs.peaks (1.74, 7.85, 119.36 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.99: * HB3 LYS 65 + H LYS 65 OK 99 100 100 99 3.0-3.6 1.8/813=69, 2927=66...(18) HB3 MET 48 - H LYS 65 far 0 90 0 - 7.5-8.6 Violated in 20 structures by 0.62 A. Peak 815 from nnoeabs.peaks (1.45, 7.85, 119.36 ppm; 3.17 A): 2 out of 6 assignments used, quality = 0.99: * HG2 LYS 65 + H LYS 65 OK 90 100 90 99 2.4-4.4 3.0/813=56, 3.0/814=54...(18) HB3 LYS 64 + H LYS 65 OK 86 100 100 86 2.2-3.6 1.8/292=60, 4024=34...(6) HD2 LYS 64 - H LYS 65 far 0 97 0 - 4.7-6.5 HB3 LEU 34 - H LYS 65 far 0 73 0 - 8.4-10.3 HD2 LYS 44 - H LYS 65 far 0 71 0 - 8.5-15.0 HB3 ARG 45 - H LYS 65 far 0 99 0 - 9.2-12.8 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 2.0-4.1 3.0/813=74, 3.0/814=72...(18) HB3 LYS 68 - H LYS 65 far 0 60 0 - 6.1-7.1 HD3 LYS 44 - H LYS 65 far 0 65 0 - 9.2-16.7 Violated in 3 structures by 0.03 A. Peak 817 from nnoeabs.peaks (1.58, 7.85, 119.36 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.95: HD3 LYS 65 + H LYS 65 OK 85 100 85 100 2.2-5.8 3.5/813=66, 3.5/814=64...(21) * HD2 LYS 65 + H LYS 65 OK 65 100 65 100 2.0-4.9 3.5/813=66, 3.5/814=64...(20) HB2 LYS 68 - H LYS 65 poor 18 71 25 - 4.6-5.4 Violated in 16 structures by 0.20 A. Peak 818 from nnoeabs.peaks (1.58, 7.85, 119.36 ppm; 3.81 A): 2 out of 3 assignments used, quality = 0.95: * HD3 LYS 65 + H LYS 65 OK 85 100 85 100 2.2-5.8 3.5/813=66, 3.5/814=64...(21) HD2 LYS 65 + H LYS 65 OK 65 100 65 100 2.0-4.9 3.5/813=66, 3.5/814=64...(20) HB2 LYS 68 - H LYS 65 poor 20 78 25 - 4.6-5.4 Violated in 16 structures by 0.20 A. Peak 819 from nnoeabs.peaks (2.88, 7.85, 119.36 ppm; 3.81 A): 3 out of 6 assignments used, quality = 0.97: HB3 ASN 63 + H LYS 65 OK 83 85 100 97 2.4-4.7 1.8/5411=49, 5410=46...(12) HE3 LYS 65 + H LYS 65 OK 64 100 65 99 2.9-5.9 3.8/816=48, 3.8/2937=46...(19) * HE2 LYS 65 + H LYS 65 OK 54 100 55 99 3.0-5.9 3.8/816=48, 3.8/2937=46...(18) HB3 TYR 32 - H LYS 65 far 0 71 0 - 8.5-10.2 HB2 ASN 18 - H LYS 65 far 0 78 0 - 9.2-12.0 HB3 ASN 18 - H LYS 65 far 0 81 0 - 9.7-11.9 Violated in 2 structures by 0.01 A. Peak 820 from nnoeabs.peaks (2.88, 7.85, 119.36 ppm; 3.81 A): 4 out of 7 assignments used, quality = 0.98: HB3 ASN 63 + H LYS 65 OK 74 76 100 97 2.4-4.7 1.8/5411=49, 5410=41...(12) * HE3 LYS 65 + H LYS 65 OK 64 100 65 99 2.9-5.9 3.8/816=48, 3.8/2937=46...(20) HE2 LYS 65 + H LYS 65 OK 54 100 55 99 3.0-5.9 3.8/816=48, 3.8/2937=46...(18) HB2 ASN 63 + H LYS 65 OK 48 60 85 94 2.6-4.9 1.8/5410=51, 3.0/5452=36...(11) HB3 TYR 32 - H LYS 65 far 0 60 0 - 8.5-10.2 HB2 ASN 18 - H LYS 65 far 0 68 0 - 9.2-12.0 HB3 ASN 18 - H LYS 65 far 0 71 0 - 9.7-11.9 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 1 assignment used, quality = 1.00: * HA VAL 66 + H VAL 66 OK 100 100 100 100 2.7-2.8 3.0=100 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 8 assignments used, quality = 0.99: * HB VAL 66 + H VAL 66 OK 99 100 100 99 2.6-2.8 3002=81, 2.1/824=59...(11) HG2 PRO 81 - H ASP 88 far 0 53 0 - 6.9-19.5 HB3 PRO 84 - H ASP 88 far 0 61 0 - 7.6-12.6 HB2 LYS 44 - H VAL 66 far 0 63 0 - 8.0-14.5 HG3 PRO 19 - H ASP 88 far 0 41 0 - 8.2-28.8 HG3 PRO 19 - H VAL 66 far 0 71 0 - 8.3-9.8 HB3 GLU 37 - H VAL 66 far 0 85 0 - 9.5-11.9 HB2 GLU 37 - H VAL 66 far 0 65 0 - 9.7-12.6 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 1.9-2.2 3007=79, 2.1/823=60...(13) QD2 LEU 34 - H VAL 66 far 0 85 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 825 from nnoeabs.peaks (1.12, 8.26, 120.89 ppm; 3.51 A): 1 out of 5 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=82...(14) HG3 LYS 14 - H ASP 88 far 0 53 0 - 5.5-26.4 QG2 THR 13 - H ASP 88 far 0 59 0 - 6.1-21.0 QG1 VAL 66 - H ASP 88 far 0 69 0 - 8.1-29.8 QG2 THR 13 - H VAL 66 far 0 93 0 - 9.6-11.9 Violated in 20 structures by 0.25 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 2.7-2.8 2.9=100 HD3 PRO 19 - H ALA 67 far 0 98 0 - 8.9-10.9 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 2.0-2.2 2.9=98, 317/315=36...(14) QB ALA 69 - H ALA 67 far 0 93 0 - 4.6-4.9 HG2 LYS 68 - H ALA 67 far 0 100 0 - 5.5-7.4 HB2 LYS 64 - H ALA 67 far 0 98 0 - 5.5-6.1 QB ALA 89 - H ALA 67 far 0 92 0 - 8.1-35.5 HG2 LYS 44 - H ALA 67 far 0 100 0 - 9.1-14.4 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 5 assignments used, quality = 1.00: * HB2 LYS 68 + H LYS 68 OK 100 100 100 100 2.1-2.2 1.8/832=63, 3033=58...(24) HD2 LYS 65 - H LYS 68 far 0 71 0 - 5.5-8.4 HD3 LYS 65 - H LYS 68 far 0 78 0 - 6.1-8.2 HG LEU 73 - H LYS 68 far 0 90 0 - 8.4-9.6 HB2 LEU 12 - H LYS 68 far 0 100 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 832 from nnoeabs.peaks (1.29, 7.98, 115.46 ppm; 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=74, 3043=53...(20) HG3 LYS 65 - H LYS 68 far 0 60 0 - 5.7-7.0 QB ALA 60 - H LYS 68 far 0 89 0 - 6.5-7.7 HG3 ARG 45 - H LYS 68 far 0 71 0 - 9.0-12.4 Violated in 20 structures by 0.25 A. Peak 833 from nnoeabs.peaks (1.37, 7.98, 115.46 ppm; 2.77 A): 2 out of 5 assignments used, quality = 0.93: QB ALA 67 + H LYS 68 OK 91 100 100 91 2.3-2.7 4045=48, 828/315=39...(12) * HG2 LYS 68 + H LYS 68 OK 25 100 25 98 3.0-4.5 2.9/831=41, 2.9/832=38...(22) QB ALA 69 - H LYS 68 far 0 89 0 - 4.2-4.4 HB2 LYS 64 - H LYS 68 far 0 99 0 - 4.8-6.5 QB ALA 89 - H LYS 68 far 0 96 0 - 8.7-33.9 Violated in 0 structures by 0.00 A. Peak 834 from nnoeabs.peaks (0.80, 7.98, 115.46 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 68 + H LYS 68 OK 100 100 100 100 2.8-4.1 2.9/831=75, 2.9/832=71...(21) QG1 VAL 47 - H LYS 68 far 0 85 0 - 6.8-7.4 QD1 LEU 73 - H LYS 68 far 0 65 0 - 6.8-9.5 QG2 ILE 35 - H LYS 68 far 0 81 0 - 9.8-10.6 Violated in 5 structures by 0.06 A. Peak 835 from nnoeabs.peaks (1.23, 7.98, 115.46 ppm; 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=64, 3.5/832=61...(25) ! HD2 LYS 68 - H LYS 68 far 0 100 0 - 4.9-5.4 QD1 LEU 34 - H LYS 68 far 0 98 0 - 5.9-6.7 HG13 ILE 35 - H LYS 68 far 0 100 0 - 8.5-10.4 Violated in 20 structures by 0.27 A. Peak 836 from nnoeabs.peaks (1.23, 7.98, 115.46 ppm; 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=64, 3.5/832=61...(25) HD2 LYS 68 - H LYS 68 far 0 100 0 - 4.9-5.4 QD1 LEU 34 - H LYS 68 far 0 97 0 - 5.9-6.7 HG13 ILE 35 - H LYS 68 far 0 100 0 - 8.5-10.4 Violated in 20 structures by 0.27 A. Peak 837 from nnoeabs.peaks (2.23, 7.98, 115.46 ppm; 6.07 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 68 + H LYS 68 OK 100 100 100 100 4.9-6.1 3.0/836=99, 3096/832=97...(16) HG3 MET 11 - H LYS 68 far 4 73 5 - 6.8-14.1 HG2 GLU 33 - H LYS 68 far 0 99 0 - 9.9-12.4 Violated in 5 structures by 0.01 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 2.0-2.3 2.9=72, 330/328=34...(7) QB ALA 67 - H ALA 69 far 0 93 0 - 4.2-4.5 HG2 LYS 68 - H ALA 69 far 0 89 0 - 4.9-5.2 HB2 LYS 64 - H ALA 69 far 0 76 0 - 7.0-8.9 HB3 LEU 12 - H ALA 69 far 0 98 0 - 7.8-12.9 QB ALA 89 - H ALA 69 far 0 60 0 - 8.0-32.3 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 2.8-2.9 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 = 0.99: * HB2 TYR 70 + H TYR 70 OK 99 100 100 99 2.1-2.3 1.8/845=62, 2.5/847=46...(13) HD2 ARG 45 - H TYR 70 far 0 57 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 845 from nnoeabs.peaks (3.32, 8.33, 115.27 ppm; 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=76, 3131=57...(13) Violated in 20 structures by 0.24 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 4.6-5.0 2.2/847=100, 4.4/844=83...(14) QD TYR 32 - H TYR 70 far 0 89 0 - 6.5-7.4 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 2.3-3.2 2.5/844=72, 2.5/845=68...(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 - 4.9-5.4 HA PRO 19 - H ALA 71 far 0 81 0 - 8.4-9.5 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 4 assignments used, quality = 0.99: * QB ALA 71 + H ALA 71 OK 99 100 100 99 2.1-2.3 2.9=84, 4063/337=37...(18) QB ALA 72 - H ALA 71 far 0 65 0 - 3.9-4.5 HB3 LEU 87 - H ALA 71 far 0 96 0 - 8.5-30.9 HD3 LYS 64 - H ALA 71 far 0 100 0 - 9.5-12.2 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 2.8-2.9 2.9=100 HA ALA 71 + H ALA 72 OK 98 100 100 98 3.4-3.6 3.6=65, 2.1/4063=59...(10) HA PRO 19 - H ALA 72 far 0 68 0 - 6.4-7.5 HA LEU 23 - H ALA 72 far 0 57 0 - 8.1-8.8 HA LEU 76 - H ALA 72 far 0 81 0 - 8.4-9.1 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 3 assignments used, quality = 0.99: * QB ALA 72 + H ALA 72 OK 97 100 100 97 2.1-2.3 2.9=67, 342/1004=30...(18) QB ALA 71 + H ALA 72 OK 56 65 100 85 2.5-3.1 2.9/337=34, 4063=34...(13) HG LEU 79 - H ALA 72 far 0 87 0 - 9.8-10.6 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 2.8-2.9 3.0=100 HA LEU 76 - H LEU 73 far 0 63 0 - 7.1-7.7 HA LEU 23 - H LEU 73 far 0 85 0 - 7.7-8.2 HA GLU 22 - H LEU 73 far 0 76 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 856 from nnoeabs.peaks (1.75, 8.57, 117.62 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.5-3.6 1.8/857=71, 3168=71...(17) QB ALA 74 - H LEU 73 far 0 78 0 - 4.1-4.3 QE MET 11 - H LEU 73 far 0 92 0 - 5.3-14.2 HB3 MET 48 - H LEU 73 far 0 100 0 - 7.6-9.2 Violated in 20 structures by 0.38 A. Peak 857 from nnoeabs.peaks (1.67, 8.57, 117.62 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.6 3175=67, 1.8/856=67...(18) HB3 LYS 91 - H LEU 73 far 0 90 0 - 8.6-31.2 HB2 LEU 30 - H LEU 73 far 0 83 0 - 9.7-11.0 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 8 assignments used, quality = 1.00: * HG LEU 73 + H LEU 73 OK 100 100 100 100 2.1-4.0 3182=64, 3185/857=60...(16) HG LEU 87 - H LEU 73 far 0 98 0 - 6.5-24.9 HB2 LEU 87 - H LEU 73 far 0 83 0 - 6.6-26.9 HG LEU 23 - H LEU 73 far 0 99 0 - 7.3-7.9 HB2 LEU 12 - H LEU 73 far 0 83 0 - 7.5-14.0 HG LEU 85 - H LEU 73 far 0 93 0 - 7.6-21.6 HB2 LYS 68 - H LEU 73 far 0 90 0 - 7.7-8.9 HB3 LEU 85 - H LEU 73 far 0 63 0 - 8.5-21.4 Violated in 1 structures by 0.04 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 2.1-3.9 3189=94, 2.1/858=84...(20) QD1 LEU 23 - H LEU 73 far 0 96 0 - 5.0-6.4 QD1 LEU 30 - H LEU 73 far 0 99 0 - 7.3-8.0 QD2 LEU 79 - H LEU 73 far 0 98 0 - 7.8-10.0 HG3 LYS 68 - H LEU 73 far 0 65 0 - 8.0-9.6 HG2 LYS 26 - H LEU 73 far 0 63 0 - 9.3-10.5 Violated in 5 structures by 0.01 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 3.3-4.1 2.1/858=82, 3167/3.0=72...(18) QB ALA 75 - H LEU 73 far 3 60 5 - 4.6-5.0 QD2 LEU 87 - H LEU 73 far 0 100 0 - 5.5-20.0 QD2 LEU 85 - H LEU 73 far 0 100 0 - 5.6-19.3 QD2 LEU 30 - H LEU 73 far 0 60 0 - 9.3-10.1 QG1 VAL 47 - H LEU 73 far 0 87 0 - 9.3-9.8 Violated in 2 structures by 0.02 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 2.7-2.9 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): 2 out of 8 assignments used, quality = 0.98: * QB ALA 74 + H ALA 74 OK 97 100 100 97 2.1-2.2 3206=80, 352/350=37...(14) HB2 LEU 73 + H ALA 74 OK 27 78 40 87 3.2-4.3 1.8/346=40, 3.0/347=27...(9) QE MET 11 - H ALA 74 far 0 99 0 - 5.8-16.2 HB2 LYS 91 - H ALA 74 far 0 89 0 - 7.5-28.8 HB3 MET 48 - H ALA 74 far 0 73 0 - 8.7-10.2 HB2 MET 48 - H ALA 74 far 0 87 0 - 8.8-10.9 HB3 GLN 55 - H ALA 74 far 0 68 0 - 9.5-11.0 HD3 LYS 78 - H ALA 74 far 0 99 0 - 9.9-10.7 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 2.8-2.9 2.9=100 HB3 GLU 77 - H ALA 75 far 0 92 0 - 6.6-7.2 HG3 GLN 55 - H ALA 75 far 0 93 0 - 7.4-10.8 HB2 GLN 55 - H ALA 75 far 0 92 0 - 7.6-10.5 HG2 GLU 22 - H ALA 75 far 0 92 0 - 8.1-10.0 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 9 assignments used, quality = 0.99: * QB ALA 75 + H ALA 75 OK 99 100 100 99 2.1-2.3 2.9=78, 4075/1007=31...(18) QD1 LEU 76 - H ALA 75 far 0 96 0 - 4.5-5.3 QD2 LEU 73 - H ALA 75 far 0 60 0 - 4.6-5.9 QD1 LEU 87 - H ALA 75 far 0 73 0 - 6.9-19.7 QD2 LEU 87 - H ALA 75 far 0 71 0 - 7.2-18.3 QD2 LEU 30 - H ALA 75 far 0 100 0 - 7.6-8.3 QD1 LEU 85 - H ALA 75 far 0 81 0 - 7.7-17.2 HB3 LEU 30 - H ALA 75 far 0 60 0 - 8.7-10.4 HD3 LYS 26 - H ALA 75 far 0 60 0 - 8.7-12.2 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 2.8-2.9 3.0=100 HA LEU 73 + H LEU 76 OK 58 63 100 92 3.0-3.5 4221=53, 3.6/1082=41...(8) HA ALA 72 - H LEU 76 far 0 81 0 - 4.3-4.9 HA LEU 23 - H LEU 76 far 0 98 0 - 5.8-6.5 HA ALA 71 - H LEU 76 far 0 68 0 - 6.9-7.3 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 8 assignments used, quality = 1.00: * HB2 LEU 76 + H LEU 76 OK 100 100 100 100 2.3-2.6 3222=67, 1.8/870=61...(17) HB2 GLU 77 - H LEU 76 far 0 95 0 - 5.5-6.2 HB3 GLU 22 - H LEU 76 far 0 100 0 - 6.9-9.9 HG2 PRO 19 - H LEU 76 far 0 93 0 - 7.1-8.6 HD2 LYS 78 - H LEU 76 far 0 71 0 - 7.2-8.1 HB3 PRO 81 - H LEU 76 far 0 73 0 - 8.6-10.5 HG3 PRO 81 - H LEU 76 far 0 68 0 - 9.9-10.6 HB VAL 20 - H LEU 76 far 0 99 0 - 9.9-10.9 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...(15) HG LEU 79 - H LEU 76 far 0 95 0 - 4.9-6.4 HG3 LYS 78 - H LEU 76 far 0 99 0 - 7.0-7.9 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 2 assignments used, quality = 1.00: * HG LEU 76 + H LEU 76 OK 100 100 100 100 2.1-2.7 3236=64, 2.1/873=53...(17) HD3 LYS 78 - H LEU 76 far 0 73 0 - 8.1-8.7 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 = 1.00: * QD1 LEU 76 + H LEU 76 OK 99 100 100 99 3.1-3.7 2.1/871=56, 3243=46...(12) QB ALA 75 + H LEU 76 OK 94 96 100 98 2.5-2.9 4075=65, 2.9/1007=48...(16) QD1 LEU 85 - H LEU 76 far 0 98 0 - 6.1-16.0 HD3 LYS 26 - H LEU 76 far 0 89 0 - 6.9-10.2 QD1 LEU 87 - H LEU 76 far 0 96 0 - 7.2-17.8 QD2 LEU 30 - H LEU 76 far 0 96 0 - 7.6-8.2 HB3 LEU 30 - H LEU 76 far 0 89 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 873 from nnoeabs.peaks (0.71, 8.54, 118.14 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 76 + H LEU 76 OK 100 100 100 100 3.2-3.9 3250=88, 2.1/871=79...(11) QG1 VAL 50 - H LEU 76 far 0 85 0 - 5.1-5.8 QD1 LEU 79 - H LEU 76 far 0 81 0 - 5.3-6.9 QG2 VAL 20 - H LEU 76 far 0 93 0 - 7.3-8.3 Violated in 10 structures by 0.04 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 - 9.7-10.5 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 8 assignments used, quality = 1.00: * HB2 GLU 77 + H GLU 77 OK 99 100 100 99 3.1-3.5 3263=74, 1.8/877=66...(9) HB2 LEU 76 + H GLU 77 OK 91 95 100 97 2.5-2.6 1.8/359=47, 4077=40...(12) HB3 PRO 19 - H GLU 77 far 0 71 0 - 6.1-8.2 HB2 PRO 19 - H GLU 77 far 0 81 0 - 6.4-8.0 HB3 PRO 81 - H GLU 77 far 0 97 0 - 6.6-8.4 HG2 PRO 19 - H GLU 77 far 0 100 0 - 7.7-10.2 HB3 GLU 22 - H GLU 77 far 0 90 0 - 8.4-11.0 HG3 PRO 84 - H GLU 77 far 0 97 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 877 from nnoeabs.peaks (2.07, 8.26, 115.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.99: * HB3 GLU 77 + H GLU 77 OK 99 100 100 99 2.9-3.4 3269=74, 1.8/3263=62...(10) HA ALA 75 - H GLU 77 far 0 92 0 - 4.5-4.7 HG2 GLU 22 - H GLU 77 far 0 100 0 - 7.7-10.1 HG3 GLN 55 - H GLU 77 far 0 60 0 - 9.0-12.5 Violated in 1 structures by 0.02 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 1.9-2.0 3275=100, 1.8/879=79...(13) 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 2.0-2.4 3281=97, 1.8/3275=68...(14) 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 3 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 - 8.8-15.1 HA ALA 89 - H LYS 78 far 0 100 0 - 9.8-24.6 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 = 0.98: * HB2 LYS 78 + H LYS 78 OK 98 100 100 98 2.2-2.4 1.8/883=67, 4.0=48...(11) HB3 PRO 81 - H LYS 78 far 0 73 0 - 5.4-7.4 HB2 PRO 19 - H LYS 78 far 0 93 0 - 8.5-10.1 HB3 PRO 19 - H LYS 78 far 0 97 0 - 8.5-10.5 HB2 LEU 23 - H LYS 78 far 0 78 0 - 9.3-10.4 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 2.7-3.1 1.8/882=71, 4.0=50...(14) HG2 PRO 81 - H LYS 78 far 0 97 0 - 6.5-7.9 HG3 PRO 19 - H LYS 78 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 884 from nnoeabs.peaks (1.70, 7.20, 115.52 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 78 + H LYS 78 OK 100 100 100 100 4.0-4.6 2.8/882=83, 2.8/883=82...(12) HB3 LYS 91 - H LYS 78 far 0 93 0 - 6.0-26.4 Violated in 18 structures by 0.12 A. Peak 885 from nnoeabs.peaks (1.46, 7.20, 115.52 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + H LYS 78 OK 100 100 100 100 4.2-4.7 2.8/882=78, 2.8/883=77...(15) HG LEU 79 + H LYS 78 OK 80 85 95 99 4.3-6.3 374/369=74, 2.1/5811=57...(12) HB3 LEU 76 - H LYS 78 far 0 99 0 - 5.0-5.5 Violated in 18 structures by 0.11 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 - 4.5-4.9 HB2 LEU 76 - H LYS 78 far 0 71 0 - 4.7-4.8 HG3 PRO 81 - H LYS 78 far 0 100 0 - 6.6-7.8 Violated in 20 structures by 0.72 A. Peak 887 from nnoeabs.peaks (1.78, 7.20, 115.52 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 74 + H LYS 78 OK 90 99 95 96 4.6-5.0 2.1/1100=61, 5732/363=43...(7) ! HD3 LYS 78 - H LYS 78 far 5 100 5 - 4.8-5.6 HG LEU 76 - H LYS 78 far 0 73 0 - 5.9-6.1 HB2 LYS 91 - H LYS 78 far 0 98 0 - 7.4-27.4 QE MET 11 - H LYS 78 far 0 92 0 - 8.6-19.2 HB2 ARG 27 - H LYS 78 far 0 99 0 - 9.3-10.9 Violated in 20 structures by 0.64 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 2.3-2.7 1.8/893=63, 3384=59...(16) HB3 LEU 23 - H LEU 79 far 0 99 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 893 from nnoeabs.peaks (0.38, 8.19, 115.31 ppm; 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=78, 3391=65...(13) Violated in 20 structures by 0.11 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 2.1-3.8 2.1/895=57, 2.1/896=56...(18) HG3 LYS 78 - H LEU 79 far 13 85 15 - 2.7-4.5 HB3 LEU 76 - H LEU 79 far 0 95 0 - 5.8-6.2 QB ALA 72 - H LEU 79 far 0 87 0 - 8.1-8.7 Violated in 1 structures by 0.03 A. Peak 895 from nnoeabs.peaks (0.74, 8.19, 115.31 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 79 + H LEU 79 OK 100 100 100 100 3.6-3.9 2.1/894=71, 2.1/896=65...(15) QD2 LEU 76 - H LEU 79 far 0 81 0 - 5.2-5.8 HG2 LYS 26 - H LEU 79 far 0 97 0 - 8.0-9.5 Violated in 20 structures by 0.44 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 1.9-2.9 2.1/894=71, 3412=69...(18) QD1 LEU 23 - H LEU 79 far 0 100 0 - 4.9-5.7 QD1 LEU 73 - H LEU 79 far 0 98 0 - 7.3-10.4 QD1 LEU 30 - H LEU 79 far 0 92 0 - 7.4-8.5 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): 2 out of 4 assignments used, quality = 1.00: * HB2 PHE 80 + H PHE 80 OK 99 100 100 99 2.7-3.8 1.8/900=65, 4.0=56...(12) HD3 PRO 81 + H PHE 80 OK 77 78 100 99 3.1-4.1 1.8/5879=58, 5906=48...(15) HD2 ARG 27 - H PHE 80 far 0 99 0 - 8.5-10.7 HB2 PHE 57 - H PHE 80 far 0 95 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 900 from nnoeabs.peaks (2.91, 7.86, 116.55 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: * HB3 PHE 80 + H PHE 80 OK 99 100 100 99 2.7-3.8 4.0=67, 1.8/899=44...(10) HB2 ASP 53 - H PHE 80 far 0 95 0 - 7.7-10.1 HE3 LYS 14 - H PHE 80 far 0 100 0 - 9.7-29.9 HE2 LYS 14 - H PHE 80 far 0 100 0 - 9.8-29.2 Violated in 6 structures by 0.08 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 4.4-4.8 2.2/4713=78, 4724/381=72...(13) Violated in 2 structures by 0.00 A. Peak 902 from nnoeabs.peaks (7.20, 7.86, 116.55 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * QD PHE 80 + H PHE 80 OK 100 100 100 100 2.9-3.3 2.5/900=53, 3424/3.0=50...(19) H LYS 78 + H PHE 80 OK 95 99 100 96 3.4-3.8 369/379=57, 883/5877=33...(13) QE PHE 57 - H PHE 80 far 0 99 0 - 6.3-6.7 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; 3.38 A): 1 out of 3 assignments used, quality = 0.98: * HB2 ASP 82 + H ASP 82 OK 98 100 100 98 3.1-3.9 3502=80, 1.8/906=79, 395/393=42 HB2 ASP 88 - H ASP 82 far 0 83 0 - 5.8-21.1 HB3 ASN 90 - H ASP 82 far 0 60 0 - 6.9-27.4 Violated in 14 structures by 0.13 A. Peak 906 from nnoeabs.peaks (2.59, 8.54, 120.09 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: * HB3 ASP 82 + H ASP 82 OK 92 100 100 92 2.1-3.4 3506=65, 1.8/905=60...(4) HB3 ASP 88 - H ASP 82 far 0 98 0 - 7.2-19.8 Violated in 6 structures by 0.04 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; 2.89 A): 1 out of 1 assignment used, quality = 0.99: * HA THR 83 + H THR 83 OK 99 100 100 99 2.3-2.9 3.0=94, 3.0/909=40...(7) Violated in 14 structures by 0.03 A. Peak 909 from nnoeabs.peaks (4.12, 8.07, 116.49 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.98: * HB THR 83 + H THR 83 OK 98 100 100 98 2.7-4.0 3514=81, 3.0/908=56...(6) HA ALA 74 - H THR 83 far 0 71 0 - 9.6-13.9 Violated in 19 structures by 0.23 A. Peak 910 from nnoeabs.peaks (1.21, 8.07, 116.49 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 83 + H THR 83 OK 100 100 100 100 1.9-3.7 3.9=82, 2.1/909=78...(6) HG2 LYS 14 - H THR 83 far 0 97 0 - 7.7-26.7 HG3 LYS 26 - H THR 83 far 0 99 0 - 9.8-14.3 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 2.3-2.9 2.9=100 HA LEU 87 - H LEU 85 far 0 90 0 - 5.0-9.0 HA ALA 89 - H LEU 85 far 0 99 0 - 8.1-14.1 HA LYS 78 - H LEU 85 far 0 100 0 - 8.9-15.6 Violated in 0 structures by 0.00 A. Peak 913 from nnoeabs.peaks (1.51, 8.31, 122.42 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 85 + H LEU 85 OK 100 100 100 100 2.7-4.0 3578=94, 1.8/3585=69...(18) HB3 LEU 87 - H LEU 85 far 0 85 0 - 5.3-11.1 Violated in 16 structures by 0.10 A. Peak 914 from nnoeabs.peaks (1.59, 8.31, 122.42 ppm; 3.17 A): 2 out of 6 assignments used, quality = 0.99: * HB3 LEU 85 + H LEU 85 OK 98 100 100 98 2.3-3.9 3585=58, 1.8/913=56...(22) HG LEU 85 + H LEU 85 OK 45 93 50 97 2.7-4.9 3.0/913=42, 3.0/3585=40...(21) HB2 LEU 87 - H LEU 85 far 5 99 5 - 3.8-10.2 HG LEU 87 - H LEU 85 far 4 85 5 - 3.8-11.3 HD2 LYS 14 - H LEU 85 far 0 99 0 - 4.5-22.8 HD3 LYS 14 - H LEU 85 far 0 99 0 - 5.0-24.1 Violated in 8 structures by 0.07 A. Peak 915 from nnoeabs.peaks (1.60, 8.31, 122.42 ppm; 3.17 A): 2 out of 6 assignments used, quality = 0.96: HB3 LEU 85 + H LEU 85 OK 91 93 100 98 2.3-3.9 1.8/913=56, 3585=54...(22) * HG LEU 85 + H LEU 85 OK 49 100 50 97 2.7-4.9 3.0/913=42, 3.0/3585=40...(21) HG LEU 87 - H LEU 85 far 5 100 5 - 3.8-11.3 HB2 LEU 87 - H LEU 85 far 5 99 5 - 3.8-10.2 HD2 LYS 14 - H LEU 85 far 0 81 0 - 4.5-22.8 HD3 LYS 14 - H LEU 85 far 0 78 0 - 5.0-24.1 Violated in 8 structures by 0.07 A. Peak 916 from nnoeabs.peaks (0.89, 8.31, 122.42 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 85 + H LEU 85 OK 100 100 100 100 1.9-3.1 4.7=100 QD1 LEU 87 - H LEU 85 far 10 100 10 - 4.7-9.3 QD1 LEU 76 - H LEU 85 far 0 98 0 - 7.9-14.4 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 3 assignments used, quality = 1.00: * QD2 LEU 85 + H LEU 85 OK 100 100 100 100 1.9-4.4 4.7=100 QD2 LEU 87 - H LEU 85 poor 8 99 25 34 2.2-8.6 410/1013=27, 2.1/3599=5 QD2 LEU 73 - H LEU 85 far 0 100 0 - 7.1-18.7 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 - 7.9-29.7 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 2.2-2.9 2.9=100 QB ALA 89 - H ALA 86 far 5 92 5 - 3.1-10.0 HG2 LYS 91 - H ALA 86 far 0 97 0 - 5.4-19.9 HG3 LYS 91 - H ALA 86 far 0 97 0 - 6.9-19.2 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): 1 out of 4 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 poor 18 90 30 66 3.5-6.6 3.6/1014=31, 3677/3.7=13...(8) HA ALA 89 - H LEU 87 far 0 98 0 - 6.3-8.2 HA LYS 78 - H LEU 87 far 0 95 0 - 8.4-20.6 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 = 0.91: HG LEU 87 + H LEU 87 OK 70 97 80 91 2.1-4.6 3.0/924=30, 3640=30...(20) * HB2 LEU 87 + H LEU 87 OK 70 100 75 94 2.1-4.0 3.9=41, 1.8/924=41...(23) HB3 LEU 85 - H LEU 87 far 10 99 10 - 2.6-7.9 HG LEU 85 - H LEU 87 far 0 99 0 - 4.3-8.3 HD2 LYS 14 - H LEU 87 far 0 92 0 - 5.3-23.9 HD3 LYS 14 - H LEU 87 far 0 90 0 - 5.9-22.3 HG LEU 73 - H LEU 87 far 0 83 0 - 7.3-26.7 HB2 LEU 12 - H LEU 87 far 0 100 0 - 9.5-27.6 Violated in 0 structures by 0.00 A. Peak 924 from nnoeabs.peaks (1.53, 8.19, 121.50 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.99: * HB3 LEU 87 + H LEU 87 OK 99 100 100 99 2.5-3.9 3.9=68, 1.8/3626=46...(20) HB2 LEU 85 + H LEU 87 OK 27 85 45 70 2.6-6.9 4.3/1014=31, 3633=20...(9) Violated in 4 structures by 0.01 A. Peak 925 from nnoeabs.peaks (1.61, 8.19, 121.50 ppm; 2.90 A): 2 out of 10 assignments used, quality = 0.91: * HG LEU 87 + H LEU 87 OK 73 100 80 91 2.1-4.6 3640=31, 3.0/924=30...(20) HB2 LEU 87 + H LEU 87 OK 68 97 75 94 2.1-4.0 3.9=41, 1.8/924=41...(23) HB3 LEU 85 - H LEU 87 far 8 85 10 - 2.6-7.9 HG LEU 85 - H LEU 87 far 0 100 0 - 4.3-8.3 HD2 LYS 14 - H LEU 87 far 0 68 0 - 5.3-23.9 HD3 LYS 14 - H LEU 87 far 0 65 0 - 5.9-22.3 HD3 LYS 91 - H LEU 87 far 0 65 0 - 6.4-18.1 HG LEU 73 - H LEU 87 far 0 98 0 - 7.3-26.7 HD2 LYS 91 - H LEU 87 far 0 63 0 - 7.7-17.8 HB2 LEU 12 - H LEU 87 far 0 97 0 - 9.5-27.6 Violated in 0 structures by 0.00 A. Peak 926 from nnoeabs.peaks (0.89, 8.19, 121.50 ppm; 4.70 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 87 + H LEU 87 OK 100 100 100 100 1.8-4.6 4.7=100 QD1 LEU 85 + H LEU 87 OK 46 100 55 83 3.7-8.3 409/1014=33, 2.1/927=30...(7) QD1 LEU 76 - H LEU 87 far 0 96 0 - 7.4-17.6 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 3 assignments used, quality = 1.00: * QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.8-4.2 4.7=100 QD2 LEU 85 + H LEU 87 OK 66 99 75 89 3.2-7.5 3654=35, 410/1014=28...(9) QD2 LEU 73 - H LEU 87 far 10 100 10 - 4.7-23.1 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 1 assignment used, quality = 1.00: * HA ASP 88 + H ASP 88 OK 100 100 100 100 2.3-2.9 3.0=100 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 2 assignments used, quality = 1.00: * HB2 ASP 88 + H ASP 88 OK 100 100 100 100 2.2-3.7 3.6=100 HE2 LYS 44 - H VAL 66 far 0 48 0 - 8.9-16.4 Violated in 2 structures by 0.00 A. Peak 931 from nnoeabs.peaks (2.58, 8.25, 120.58 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.91: * HB3 ASP 88 + H ASP 88 OK 91 100 100 91 2.2-3.6 3.6=87, 4135/4.6=26 HB2 PHE 46 - H VAL 66 far 0 68 0 - 6.3-8.0 Violated in 2 structures by 0.02 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): 2 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 OK 26 98 40 66 3.1-6.6 415/4.6=42, 3.0/6026=34, 1876=12 HA LEU 85 - H ALA 89 far 0 99 0 - 6.3-12.4 HA LYS 78 - H ALA 89 far 0 100 0 - 9.2-25.1 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 6 assignments used, quality = 1.00: * QB ALA 89 + H ALA 89 OK 100 100 100 100 2.0-2.8 2.9=100 QB ALA 86 - H ALA 89 far 5 92 5 - 3.3-9.2 HG3 LYS 91 - H ALA 89 far 0 100 0 - 5.2-10.5 HG2 LYS 91 - H ALA 89 far 0 100 0 - 5.4-11.0 QB ALA 69 - H ALA 89 far 0 60 0 - 6.8-30.1 QB ALA 67 - H ALA 89 far 0 92 0 - 8.7-34.6 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 1 assignment used, quality = 1.00: * HA ASN 90 + H ASN 90 OK 100 100 100 100 2.3-2.9 3.0=100 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 1 assignment used, quality = 1.00: * HB2 ASN 90 + H ASN 90 OK 100 100 100 100 2.1-4.1 4.0=100 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 2 assignments used, quality = 0.97: * HB3 ASN 90 + H ASN 90 OK 97 100 100 97 2.4-3.6 4.0=96, 4.6/1018=34 HB2 ASP 82 - H ASN 90 far 0 60 0 - 7.5-26.2 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 3.0-6.0 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 3 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 - 8.1-40.8 HB2 SER 62 - H LYS 91 far 0 90 0 - 9.9-43.8 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 2.2-4.0 4.0=100 QB ALA 74 - H LYS 91 far 4 89 5 - 5.3-25.8 QE MET 11 - H LYS 91 far 0 73 0 - 6.6-30.7 HD3 LYS 78 - H LYS 91 far 0 98 0 - 8.3-29.0 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 = 0.97: * HB3 LYS 91 + H LYS 91 OK 97 100 100 97 2.1-3.6 4.0=93, 3.0/945=20...(7) HB3 LEU 73 - H LYS 91 far 0 90 0 - 6.6-31.3 HG2 LYS 78 - H LYS 91 far 0 93 0 - 8.1-27.2 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: HG3 LYS 91 + H LYS 91 OK 100 100 100 100 2.0-4.7 4.6=97, 3.0/944=76...(4) * HG2 LYS 91 + H LYS 91 OK 100 100 100 100 2.5-4.6 4.6=97, 3.0/944=76...(4) QB ALA 89 + H LYS 91 OK 48 100 80 60 2.4-6.4 3.6/1018=57, 3702/2.9=4 QB ALA 86 - H LYS 91 far 5 97 5 - 4.7-13.5 QB ALA 67 - H LYS 91 far 0 83 0 - 8.3-34.4 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: * HG3 LYS 91 + H LYS 91 OK 100 100 100 100 2.0-4.7 4.6=97, 3.0/944=76...(4) HG2 LYS 91 + H LYS 91 OK 100 100 100 100 2.5-4.6 4.6=97, 3.0/944=76...(4) QB ALA 89 + H LYS 91 OK 48 100 80 60 2.4-6.4 3.6/1018=57, 3702/2.9=4 QB ALA 86 - H LYS 91 far 5 97 5 - 4.7-13.5 QB ALA 67 - H LYS 91 far 0 83 0 - 8.3-34.4 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 poor 12 51 40 60 4.1-7.3 4499/4.0=41, 4500/4.8=25 H LYS 65 - H MET 11 far 0 97 0 - 7.0-14.9 Violated in 1 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 2.7-4.6 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 1.8-4.4 4.6=77, 4290/4.5=26...(5) H VAL 20 - H GLY 16 far 0 100 0 - 9.0-11.8 Violated in 3 structures by 0.01 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 2.5-3.1 59=95, 61/1491=45...(15) HD22 ASN 18 + H VAL 20 OK 41 100 50 81 1.9-5.5 4.6/4387=16...(15) 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 2.2-2.7 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 2 assignments used, quality = 1.00: * H LEU 23 + H GLU 22 OK 100 100 100 100 2.4-3.0 71=97, 72/3.0=52...(13) H ASN 90 - H ASP 88 far 8 78 10 - 3.3-8.1 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 2.4-2.9 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 2.4-2.7 84=93, 86/593=42...(13) H ALA 75 - H ASN 24 far 0 100 0 - 9.1-10.0 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 2.2-2.4 90=100, 93/600=39...(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...(11) Violated in 0 structures by 0.00 A. Peak 965 from nnoeabs.peaks (8.35, 8.16, 120.88 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 28 + H ARG 27 OK 100 100 100 100 4.3-4.4 106=100, 107/3.0=80...(12) Violated in 20 structures by 0.36 A. Peak 966 from nnoeabs.peaks (8.59, 8.35, 122.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 29 + H ARG 28 OK 100 100 100 100 3.2-4.6 115/3.0=86, 4.7=81...(13) Violated in 19 structures by 0.18 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 1.9-2.5 122=97, 4588/3882=46...(5) Violated in 0 structures by 0.00 A. Peak 968 from nnoeabs.peaks (8.49, 8.11, 119.36 ppm; 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=90...(8) Violated in 20 structures by 0.20 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 3.9-4.1 132=100, 133/3.0=92...(10) 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 4.4-4.6 143/3.0=88, 142=83...(8) H GLU 49 - H TYR 32 far 0 97 0 - 6.7-7.0 Violated in 20 structures by 0.24 A. Peak 971 from nnoeabs.peaks (8.79, 9.44, 124.37 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 34 + H GLU 33 OK 100 100 100 100 4.4-4.5 149/2.9=93, 4.6=88...(11) H PHE 57 - H GLU 33 far 0 99 0 - 6.7-7.4 Violated in 3 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 1.9-2.1 161=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 - 8.7-9.5 H LYS 64 - H SER 36 far 0 65 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 975 from nnoeabs.peaks (8.48, 8.32, 125.04 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * H THR 38 + H GLU 37 OK 100 100 100 100 3.7-4.4 172=100, 173/2.9=85...(7) Violated in 2 structures by 0.01 A. Peak 976 from nnoeabs.peaks (8.38, 8.48, 116.68 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.98: * H GLY 39 + H THR 38 OK 98 100 100 98 4.1-4.4 3936/3.0=69, 4.6=68...(5) H GLY 40 - H THR 38 far 0 100 0 - 5.4-7.6 Violated in 20 structures by 0.23 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 2.6-4.4 189=100, 190/3.0=72 HD21 ASN 63 - H ASP 43 far 0 96 0 - 9.8-14.9 Violated in 1 structures by 0.01 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 3.8-4.4 198=100, 199/3.0=94...(9) H MET 48 - H GLN 58 far 0 45 0 - 7.2-7.8 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 4.5-4.5 4.6=92, 204/3.0=91...(14) H GLU 33 - H MET 48 far 0 97 0 - 6.6-7.2 Violated in 8 structures by 0.01 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 4.2-4.5 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 4.1-4.4 221=100, 222/3.0=89...(14) Violated in 2 structures by 0.01 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 4.3-4.5 4.6=100 H VAL 50 - H VAL 52 far 0 99 0 - 5.7-6.3 HE ARG 27 - H VAL 52 far 0 85 0 - 6.5-10.5 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 2.6-2.8 232=98, 233/744=69...(13) H PHE 57 - H ASP 53 far 0 90 0 - 8.4-9.2 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 2.4-3.1 236=90, 3.6/748=45...(16) Violated in 0 structures by 0.00 A. Peak 987 from nnoeabs.peaks (8.20, 8.02, 121.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + H GLN 55 OK 100 100 100 100 4.4-4.5 239=89, 240/2.9=85...(11) H LEU 79 - H GLN 55 far 0 98 0 - 8.1-9.0 Violated in 20 structures by 0.48 A. Peak 988 from nnoeabs.peaks (8.80, 8.20, 120.64 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * H PHE 57 + H LYS 56 OK 100 100 100 100 4.5-4.6 3991/3.0=80, 4.6=78...(12) H ASN 18 - H GLU 22 poor 18 40 70 66 3.9-6.1 4320/4.6=18, 4.6/4314=15...(10) H GLY 54 - H LYS 56 far 0 90 0 - 5.8-6.7 Violated in 20 structures by 0.27 A. Peak 989 from nnoeabs.peaks (8.64, 8.80, 121.50 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 58 + H PHE 57 OK 100 100 100 100 4.1-4.4 4000/2.9=87, 4.6=79...(13) Violated in 7 structures by 0.02 A. Peak 990 from nnoeabs.peaks (8.84, 8.64, 119.55 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: * H GLY 59 + H GLN 58 OK 100 100 100 100 4.5-4.5 263=100, 264/3.0=90...(12) H GLY 59 - H VAL 47 far 0 45 0 - 6.5-6.9 Violated in 20 structures by 0.14 A. Peak 991 from nnoeabs.peaks (8.31, 8.84, 107.36 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 60 + H GLY 59 OK 100 100 100 100 3.9-4.4 271=100, 273/3.0=91...(14) H TYR 70 - H GLY 59 far 0 71 0 - 6.4-7.3 H GLU 37 - H GLY 59 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 992 from nnoeabs.peaks (8.53, 8.31, 123.52 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H GLY 61 + H ALA 60 OK 100 100 100 100 4.1-4.5 275/3.0=84, 4013/787=81...(13) Violated in 12 structures by 0.07 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 1.9-4.4 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 1.9-2.6 4.6=100 H ALA 69 - H SER 62 far 0 100 0 - 6.8-8.8 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 4.3-4.4 4.6=71, 286/4.0=48...(8) H VAL 66 + H ASN 63 OK 59 60 100 99 3.1-4.7 4.0/5392=61, 4.0/5394=57...(12) H ALA 60 - H ASN 63 far 0 85 0 - 7.2-8.8 H GLU 37 - H ASN 63 far 0 65 0 - 9.0-11.9 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 2.8-3.0 4.6=87, 292/4.0=62...(14) 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 = 1.00: * H VAL 66 + H LYS 65 OK 99 100 100 99 2.8-3.0 300=89, 302/813=45...(17) H LYS 64 + H LYS 65 OK 50 60 100 83 2.8-3.0 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 2.8-3.0 310=81, 4041/823=44...(12) Violated in 0 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 2.7-3.0 315=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 2.6-2.7 318=85, 320/831=42...(16) H ASN 63 - H LYS 68 far 0 100 0 - 5.7-6.3 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 2.5-2.7 328=100, 330/841=63...(14) H ALA 72 - H ALA 69 far 0 95 0 - 4.6-5.0 H ALA 60 - H ALA 69 far 0 71 0 - 6.0-7.9 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 3 assignments used, quality = 0.98: * H ALA 71 + H TYR 70 OK 98 100 100 98 2.5-2.8 331=51, 333/844=38...(14) H MET 11 - H TYR 70 far 0 68 0 - 5.5-14.2 H ALA 89 - H TYR 70 far 0 83 0 - 6.6-36.8 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 2.2-2.8 337=78, 4063/850=40...(14) H TYR 70 + H ALA 71 OK 92 95 100 97 2.5-2.8 1002=68, 844/333=28...(14) H ASN 90 - H ALA 71 far 0 60 0 - 9.6-36.3 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 = 1.00: * H LEU 73 + H ALA 72 OK 100 100 100 100 2.4-2.6 340=83, 342/2.9=48...(19) 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 2.5-2.8 343=100, 350/1084=55...(14) 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 2.4-2.9 350=100, 352/3206=54...(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 2.4-2.5 353=76, 4075/866=46...(15) 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 2 assignments used, quality = 1.00: * H GLU 77 + H LEU 76 OK 100 100 100 100 2.5-2.8 356=100, 4077/869=43...(17) H ALA 86 - H LEU 76 far 0 95 0 - 9.3-18.5 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=48...(15) QD PHE 80 - H GLU 77 far 0 100 0 - 5.0-5.3 QE PHE 57 - H GLU 77 far 0 95 0 - 5.9-6.9 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 2.6-2.8 369=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 2.5-2.7 379=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 2.4-4.1 393=100, 394/3.0=68...(9) Violated in 1 structures by 0.02 A. Peak 1013 from nnoeabs.peaks (8.25, 8.31, 122.42 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: * H ALA 86 + H LEU 85 OK 99 100 100 99 3.4-4.4 405/2.9=84, 4.6=64...(9) H ASP 88 - H LEU 85 far 0 100 0 - 6.3-9.7 H GLU 77 - H LEU 85 far 0 95 0 - 7.1-16.2 Violated in 18 structures by 0.24 A. Peak 1014 from nnoeabs.peaks (8.19, 8.25, 124.92 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 87 + H ALA 86 OK 99 100 100 99 2.0-4.3 412/3.0=81, 413/2.9=69...(14) H LEU 79 - H ALA 86 far 0 100 0 - 9.0-16.4 Violated in 4 structures by 0.05 A. Peak 1015 from nnoeabs.peaks (8.25, 8.19, 121.50 ppm; 2.56 A): 2 out of 3 assignments used, quality = 0.69: * H ASP 88 + H LEU 87 OK 47 100 60 78 2.0-3.9 415/2.9=35, 414=31...(9) H ALA 86 + H LEU 87 OK 42 100 55 76 2.0-4.3 3.0/412=37, 2.9/413=28...(13) H GLU 77 - H LEU 87 far 0 95 0 - 8.4-21.2 Violated in 8 structures by 0.02 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 ASP 88 far 5 99 5 - 6.4-34.7 H MET 11 - H VAL 66 lone 1 67 60 3 5.0-12.2 H ALA 71 - H VAL 66 far 0 50 0 - 8.0-8.4 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 2.0-4.5 4.6=95 H ALA 72 - H ALA 89 far 0 60 0 - 7.4-33.6 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 2.3-4.5 4.6=95, 4.6/938=52...(4) Violated in 0 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 3.8-4.5 1023=94, 64/59=82...(12) H VAL 66 - H VAL 20 far 0 60 0 - 8.6-9.7 Violated in 3 structures by 0.01 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 4.1-4.8 3.5/59=93, 1024/64=91...(8) HA ALA 72 - H MET 21 far 0 68 0 - 7.7-8.3 HA GLU 25 - H MET 21 far 0 92 0 - 8.8-9.4 HA3 GLY 16 - H MET 21 far 0 92 0 - 9.5-11.4 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 3.9-4.7 1027=100, 960/64=89...(8) 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 2 assignments used, quality = 1.00: * HA VAL 20 + H GLU 22 OK 100 100 100 100 4.2-5.3 4148=100, 3.5/64=97...(9) HD2 PRO 81 - H ASP 88 far 0 81 0 - 8.6-20.0 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 3.8-4.5 1019=100, 59/64=84...(11) H LYS 17 - H GLU 22 far 5 100 5 - 5.4-8.4 Violated in 2 structures by 0.00 A. Peak 1024 from nnoeabs.peaks (3.99, 8.23, 120.42 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.99: * HA PRO 19 + H GLU 22 OK 99 100 100 99 3.0-3.8 4142=64, 4146/581=53...(10) HA GLU 25 - H GLU 22 far 0 92 0 - 7.2-7.9 HA ALA 72 - H GLU 22 far 0 68 0 - 7.7-8.9 HA3 GLY 16 - H GLU 22 far 0 92 0 - 7.9-10.8 HA LEU 79 - H ASP 88 far 0 62 0 - 9.1-21.4 HA ALA 71 - H LYS 56 far 0 32 0 - 9.5-10.4 HA ALA 72 - H LYS 56 far 0 26 0 - 9.8-10.7 Violated in 6 structures by 0.02 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 3.8-4.5 1032=100, 77/960=89...(9) H LYS 91 - H ASP 88 far 2 48 5 - 5.4-11.4 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 2 assignments used, quality = 1.00: * HA MET 21 + H LEU 23 OK 100 100 100 100 4.3-5.1 3.6/960=90, 1033/77=89...(10) HB THR 83 - H LEU 23 far 0 83 0 - 10.0-19.9 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 3.9-4.7 1021=85, 64/960=84...(8) HD22 ASN 18 - H LEU 23 far 5 100 5 - 5.6-9.1 Violated in 0 structures by 0.00 A. Peak 1028 from nnoeabs.peaks (3.38, 8.38, 119.18 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 20 + H LEU 23 OK 100 100 100 100 3.8-4.4 4149=100, 4150/586=66...(13) Violated in 5 structures by 0.02 A. Peak 1029 from nnoeabs.peaks (3.99, 8.38, 119.18 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.99: * HA PRO 19 + H LEU 23 OK 99 100 100 99 3.1-3.8 1024/960=48, 4146/74=48...(13) HA ALA 72 - H LEU 23 far 0 68 0 - 5.5-6.7 HA GLU 25 - H LEU 23 far 0 92 0 - 6.8-7.2 HA3 GLY 16 - H LEU 23 far 0 92 0 - 9.6-12.9 HA ALA 71 - H LEU 23 far 0 81 0 - 9.9-11.0 Violated in 3 structures by 0.01 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 3.9-4.3 1036=100, 962/77=89...(9) H ALA 75 - H LEU 23 far 0 100 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 1031 from nnoeabs.peaks (3.89, 7.74, 116.98 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.99: * HA GLU 22 + H ASN 24 OK 99 100 100 99 4.0-4.7 72/77=69, 1037/962=66...(8) HA LEU 73 - H ASN 24 far 0 76 0 - 7.8-9.1 HA ALA 69 - H ASN 24 far 0 81 0 - 8.1-8.7 Violated in 10 structures by 0.11 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 3.8-4.5 960/77=81, 1025=78...(9) 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 3.4-3.8 4156=83, 4159/594=63...(11) Violated in 1 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 4.1-4.8 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; 3.63 A): 1 out of 4 assignments used, quality = 0.97: * HA LEU 23 + H GLU 25 OK 97 100 100 97 3.7-4.2 4526/90=55, 3.6/962=54...(12) HA LEU 76 - H GLU 25 far 0 98 0 - 8.6-9.4 HA ALA 72 - H GLU 25 far 0 57 0 - 9.0-9.4 HA LEU 73 - H GLU 25 far 0 85 0 - 9.5-10.7 Violated in 20 structures by 0.25 A. Peak 1036 from nnoeabs.peaks (8.38, 7.36, 115.27 ppm; 4.67 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + H GLU 25 OK 100 100 100 100 3.9-4.3 1030=87, 77/962=85...(9) 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 = 0.98: * HA GLU 22 + H GLU 25 OK 98 100 100 98 3.2-3.9 4163=74, 4164/599=54...(8) HA LEU 73 - H GLU 25 far 0 76 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 1038 from nnoeabs.peaks (4.14, 7.36, 115.27 ppm; 4.60 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 21 + H GLU 25 OK 100 100 100 100 4.4-5.1 1033/962=75, 4157/86=74...(6) Violated in 19 structures by 0.31 A. Peak 1040 from nnoeabs.peaks (7.41, 7.85, 119.36 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + H LYS 65 OK 100 100 100 100 4.1-4.5 1045=84, 998/300=82...(6) Violated in 16 structures by 0.11 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 4.8-5.1 3.6/300=91, 4170/998=86...(10) 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 4.1-4.6 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; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 65 + H ALA 67 OK 100 100 100 100 4.5-4.9 4174=100, 3.6/998=89...(7) HB2 SER 36 - H ALA 67 far 0 89 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1045 from nnoeabs.peaks (7.85, 7.41, 121.32 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 65 + H ALA 67 OK 100 100 100 100 4.1-4.5 1040=100, 300/998=88...(6) H LEU 12 - H ALA 67 far 0 97 0 - 9.7-13.7 Violated in 1 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 3.7-3.9 4170=100, 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 4.0-4.2 1054=100, 1000/315=74...(10) H ASN 63 + H ALA 67 OK 99 100 100 99 2.9-3.6 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 4.3-4.7 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 4.1-4.6 1043=86, 998/315=82...(9) H LYS 64 - H LYS 68 far 0 60 0 - 5.8-6.4 Violated in 7 structures by 0.03 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 3.5-3.8 4175=79, 4177/831=53...(14) HB2 SER 36 - H LYS 68 far 0 89 0 - 9.8-12.4 Violated in 1 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 3.8-4.5 4173=80, 4172/4045=68...(9) Violated in 2 structures by 0.01 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 4.2-4.4 328/1000=82, 1060/3.6=66...(8) H ALA 72 - H LYS 68 far 0 95 0 - 6.0-6.6 H ALA 60 - H LYS 68 far 0 71 0 - 6.1-7.9 Violated in 10 structures by 0.02 A. Peak 1053 from nnoeabs.peaks (3.80, 7.52, 119.82 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.99: * HA ALA 67 + H ALA 69 OK 99 100 100 99 4.0-4.3 3.6/1000=66, 1060/328=64...(8) HD3 PRO 19 - H ALA 69 far 0 98 0 - 5.4-7.7 Violated in 17 structures by 0.14 A. Peak 1054 from nnoeabs.peaks (7.41, 7.52, 119.82 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + H ALA 69 OK 100 100 100 100 4.0-4.2 315/1000=73, 2.9/1053=59...(10) Violated in 18 structures by 0.11 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 3.3-3.6 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 4.2-4.7 4180=93, 1050/1000=74...(12) Violated in 8 structures by 0.06 A. Peak 1057 from nnoeabs.peaks (8.13, 7.52, 119.82 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 71 + H ALA 69 OK 100 100 100 100 3.8-4.3 1064=86, 1002/328=85...(12) H MET 11 - H ALA 69 far 7 68 10 - 5.4-12.2 H ALA 89 - H ALA 69 far 0 83 0 - 9.2-37.4 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 4.4-4.8 3.6/328=83, 1065/1002=80...(9) Violated in 1 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 4.2-4.4 1052=100, 1000/328=95...(8) 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 3.4-3.6 4187=59, 4188/844=50...(10) HD3 PRO 19 - H TYR 70 far 0 98 0 - 5.8-7.6 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 3.9-4.4 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; 4.47 A): 1 out of 1 assignment used, quality = 1.00: * HA ALA 69 + H ALA 71 OK 100 100 100 100 3.7-4.5 3.6/1002=77, 1070/337=74...(12) Violated in 1 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 3.8-4.3 1057=100, 328/1002=89...(12) H ASN 63 - H ALA 71 far 0 100 0 - 9.0-9.8 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 = 0.99: * HA LYS 68 + H ALA 71 OK 99 100 100 99 3.3-3.8 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 4.2-4.7 1060/1002=74, 4192=71...(7) HD3 PRO 19 - H ALA 71 far 0 98 0 - 7.1-8.7 Violated in 12 structures by 0.11 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 3.6-4.2 1074=84, 1004/337=79...(12) Violated in 2 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 3.9-4.7 3.6/337=89, 1075/1004=86...(13) 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 3.1-3.7 4201/2.9=68...(12) 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 4.0-5.0 4195/4063=83...(11) Violated in 6 structures by 0.03 A. Peak 1072 from nnoeabs.peaks (7.80, 8.35, 118.23 ppm; 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=80...(14) Violated in 4 structures by 0.01 A. Peak 1073 from nnoeabs.peaks (3.97, 8.57, 117.62 ppm; 3.85 A): 2 out of 4 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 99 100 100 99 4.2-4.5 3.6/1004=61, 4211/343=53...(8) HA PRO 19 - H LEU 73 far 0 81 0 - 5.3-6.3 HA LEU 76 - H LEU 73 far 0 68 0 - 7.1-7.7 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 3.6-4.2 1067=100, 337/1004=85...(12) H ALA 89 - H LEU 73 far 0 83 0 - 6.1-32.1 H MET 11 - H LEU 73 far 0 68 0 - 8.3-16.4 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 3.2-3.9 4204=78, 4207/857=59...(12) Violated in 1 structures by 0.01 A. Peak 1076 from nnoeabs.peaks (3.87, 8.57, 117.62 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: * HA ALA 69 + H LEU 73 OK 98 100 100 98 3.4-4.6 4201/342=62...(9) HA GLU 77 - H LEU 73 far 0 100 0 - 8.6-9.3 HA GLU 22 - H LEU 73 far 0 81 0 - 9.9-10.8 Violated in 15 structures by 0.32 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 3.8-4.2 1084=100, 350/343=89...(11) Violated in 0 structures by 0.00 A. Peak 1078 from nnoeabs.peaks (3.96, 7.80, 121.01 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 71 + H ALA 74 OK 99 100 100 99 3.7-3.9 4211=71, 4212/3206=60...(11) ! HA ALA 72 - H ALA 74 poor 20 100 20 99 3.9-4.8 1085/350=56, 3.6/343=51...(12) HA LEU 76 - H ALA 74 far 0 81 0 - 6.9-7.1 HA PRO 19 - H ALA 74 far 0 68 0 - 7.1-8.7 HA LEU 23 - H ALA 74 far 0 57 0 - 8.7-9.6 Violated in 20 structures by 0.22 A. Peak 1079 from nnoeabs.peaks (8.35, 7.80, 121.01 ppm; 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=80...(14) H TYR 70 - H ALA 74 far 0 95 0 - 5.8-6.7 H ASN 90 - H ALA 74 far 0 60 0 - 7.8-31.9 Violated in 2 structures by 0.00 A. Peak 1080 from nnoeabs.peaks (3.97, 7.80, 121.01 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: * HA ALA 71 + H ALA 74 OK 99 100 100 99 3.7-3.9 4211=77, 4212/3206=63...(11) HA ALA 72 + H ALA 74 OK 59 100 60 99 3.9-4.8 1085/350=58, 3.6/343=53...(12) HA LEU 76 - H ALA 74 far 0 68 0 - 6.9-7.1 HA PRO 19 - H ALA 74 far 0 81 0 - 7.1-8.7 Violated in 2 structures by 0.00 A. Peak 1081 from nnoeabs.peaks (4.40, 7.80, 121.01 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 70 + H ALA 74 OK 100 100 100 100 3.8-4.7 4209=78, 4207/346=70...(12) HA PRO 81 - H ALA 74 far 0 90 0 - 10.0-10.8 Violated in 11 structures by 0.10 A. Peak 1082 from nnoeabs.peaks (8.54, 7.80, 121.01 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 76 + H ALA 74 OK 98 100 100 98 4.0-4.3 1007/350=65, 4221/3.6=48...(10) Violated in 20 structures by 0.57 A. Peak 1083 from nnoeabs.peaks (3.91, 7.36, 121.32 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 73 + H ALA 75 OK 100 100 100 100 4.0-4.3 3.0/1084=69, 3.6/350=60...(13) HA LEU 76 - H ALA 75 far 0 63 0 - 5.0-5.2 HA LEU 23 - H ALA 75 far 0 85 0 - 7.3-8.0 Violated in 20 structures by 0.29 A. Peak 1084 from nnoeabs.peaks (8.57, 7.36, 121.32 ppm; 3.13 A): 1 out of 1 assignment used, quality = 0.63: * H LEU 73 + H ALA 75 OK 63 100 65 97 3.8-4.2 343/350=48, 3.0/1083=39...(11) Violated in 20 structures by 0.89 A. Peak 1085 from nnoeabs.peaks (3.96, 7.36, 121.32 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 72 + H ALA 75 OK 100 100 100 100 3.3-3.8 4217/866=61, 4216=58...(16) HA ALA 71 - H ALA 75 far 0 100 0 - 4.6-5.0 HA LEU 76 - H ALA 75 far 0 81 0 - 5.0-5.2 HA LEU 23 - H ALA 75 far 0 57 0 - 7.3-8.0 HA PRO 19 - H ALA 75 far 0 68 0 - 7.4-8.9 Violated in 17 structures by 0.13 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 3.3-3.8 4217/866=62, 4216=61...(16) ! HA ALA 71 - H ALA 75 far 0 100 0 - 4.6-5.0 HA LEU 76 - H ALA 75 far 0 68 0 - 5.0-5.2 HA PRO 19 - H ALA 75 far 0 81 0 - 7.4-8.9 Violated in 16 structures by 0.09 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 4.1-4.3 356/1007=79, 1094=72...(13) 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 4.1-4.5 4227=100, 2.9/1082=92...(10) HB THR 83 - H LEU 76 far 0 71 0 - 8.0-16.6 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 4.0-4.3 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 3.0-3.5 4221=84, 4222/869=50...(8) HA LEU 76 + H LEU 76 OK 63 63 100 100 2.8-2.9 3.0=100 HA LEU 23 - H LEU 76 far 0 85 0 - 5.8-6.5 HA GLU 22 - H LEU 76 far 0 76 0 - 9.5-10.6 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 2.8-2.9 3.0=100 ! HA ALA 72 - H LEU 76 far 0 100 0 - 4.3-4.9 HA LEU 23 - H LEU 76 far 0 57 0 - 5.8-6.5 HA PRO 19 - H LEU 76 far 0 68 0 - 6.3-7.7 HA ALA 71 - H LEU 76 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 1092 from nnoeabs.peaks (7.20, 8.54, 118.14 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + H LEU 76 OK 100 100 100 100 3.7-3.9 363/356=72, 1098=65...(14) QD PHE 80 + H LEU 76 OK 100 100 100 100 4.5-4.8 4240/3.0=83, 4709/873=69...(17) QE PHE 57 - H LEU 76 far 0 95 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 1093 from nnoeabs.peaks (2.05, 8.26, 115.68 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.91: HB3 GLU 77 + H GLU 77 OK 91 92 100 99 2.9-3.4 3269=68, 1.8/3263=62...(10) ! HA ALA 75 - H GLU 77 far 0 100 0 - 4.5-4.7 HG2 GLU 22 - H GLU 77 far 0 92 0 - 7.7-10.1 HG3 GLN 55 - H GLU 77 far 0 93 0 - 9.0-12.5 HB2 GLN 55 - H GLU 77 far 0 92 0 - 9.6-12.4 Violated in 1 structures by 0.02 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 4.1-4.3 1087=100, 1007/356=90...(13) 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 3.5-3.9 4228=80, 4231/877=62...(12) HB THR 83 - H GLU 77 far 0 71 0 - 6.3-14.5 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 = 0.99: * HA LEU 73 + H GLU 77 OK 98 100 100 98 3.7-4.5 4226=57, 4221/356=52...(9) 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 - 7.6-8.4 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 3.9-4.3 3.6/363=85, 6158/369=73...(10) HA LEU 73 - H LYS 78 far 0 63 0 - 5.9-6.6 HA ALA 72 - H LYS 78 far 0 81 0 - 7.7-8.1 HA ALA 71 - H LYS 78 far 0 68 0 - 8.7-9.2 HA LEU 23 - H LYS 78 far 0 98 0 - 9.0-9.5 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 3.7-3.9 356/363=87, 3.0/1097=68...(14) H ASP 82 - H LYS 78 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1099 from nnoeabs.peaks (2.05, 7.20, 115.52 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 75 + H LYS 78 OK 99 100 100 99 3.4-3.6 4236/882=61, 4235=49...(14) HB3 GLU 77 + H LYS 78 OK 63 92 70 98 4.2-4.3 1.8/365=76, 4.1=56...(7) HG3 GLN 55 - H LYS 78 far 0 93 0 - 7.0-10.5 HB2 GLN 55 - H LYS 78 far 0 92 0 - 7.8-10.3 HG2 GLU 22 - H LYS 78 far 0 92 0 - 9.6-12.2 Violated in 4 structures by 0.01 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 3.9-4.6 2.1/887=83, 4229/365=73...(11) HB THR 83 - H LYS 78 far 0 71 0 - 7.8-14.2 Violated in 1 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 = 0.92: HD2 PRO 19 + H THR 13 OK 83 89 95 98 2.0-9.8 4345/3.6=69...(7) HA PRO 19 + H THR 13 OK 53 85 85 73 4.3-12.5 4364/4.0=72, 4262/4.6=4 Violated in 2 structures by 0.21 A. Peak 4285 from nnoeabs.peaks (7.61, 8.44, 110.79 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.67: H LYS 17 + H THR 13 OK 67 97 70 99 2.6-8.0 4313=97, 4316/1209=56...(4) H VAL 20 - H THR 13 poor 18 92 20 - 5.6-12.3 Violated in 8 structures by 0.58 A. Peak 4300 from nnoeabs.peaks (1.71, 8.29, 108.56 ppm; 6.20 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 17 + H GLY 16 OK 95 99 100 97 4.5-7.0 4.0/956=88, 4307/3.0=37...(5) HB2 LYS 17 + H GLY 16 OK 95 98 100 97 3.7-6.8 4.0/956=88, 4307/3.0=37...(5) 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 8 assignments used, quality = 0.92: HB2 LEU 12 + H GLY 16 OK 92 97 95 100 1.9-8.5 4303/3.0=88, ~4304=75...(16) HD2 LYS 14 - H GLY 16 lone 1 68 45 3 4.8-8.7 HD3 LYS 14 - H GLY 16 lone 1 65 35 3 4.3-9.2 HG LEU 87 - H GLY 16 far 0 100 0 - 7.0-24.4 HB3 LEU 85 - H GLY 16 far 0 85 0 - 8.8-26.7 HG LEU 73 - H GLY 16 far 0 98 0 - 8.9-13.3 HG LEU 85 - H GLY 16 far 0 100 0 - 9.4-24.4 HB2 LEU 87 - H GLY 16 far 0 97 0 - 9.4-26.2 Violated in 2 structures by 0.16 A. Peak 4302 from nnoeabs.peaks (0.75, 8.29, 108.56 ppm; 5.77 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 12 + H GLY 16 OK 99 99 100 100 1.9-6.2 4268/3.0=95, 4266/3.0=94...(15) QD1 LEU 73 - H GLY 16 far 0 78 0 - 6.7-11.0 QG2 VAL 20 - H GLY 16 far 0 73 0 - 9.7-11.9 Violated in 1 structures by 0.02 A. Peak 4313 from nnoeabs.peaks (8.44, 7.60, 118.49 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.69: H THR 13 + H LYS 17 OK 69 100 70 98 2.6-8.0 4285=92, 1209/4316=56...(4) Violated in 8 structures by 0.61 A. Peak 4316 from nnoeabs.peaks (1.10, 7.60, 118.49 ppm; 5.63 A): 1 out of 2 assignments used, quality = 0.84: QG2 THR 13 + H LYS 17 OK 84 100 95 89 3.0-6.6 1209/4313=71...(3) HG3 LYS 14 - H LYS 17 far 15 100 15 - 5.4-10.8 Violated in 4 structures by 0.13 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 2.4-5.1 6149=83, 4258/3.0=83...(8) QG1 VAL 50 + H PHE 57 OK 33 34 100 100 2.4-3.1 5015/4.0=55, 5016/4.0=51...(19) QD1 ILE 35 - H PHE 57 far 0 38 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 4319 from nnoeabs.peaks (2.06, 8.78, 121.13 ppm; 4.78 A): 2 out of 7 assignments used, quality = 0.98: QE MET 21 + H ASN 18 OK 98 100 100 98 1.9-3.8 6155=46, 4323/5.7=34...(14) HB2 MET 21 + H ASN 18 OK 25 100 30 82 4.9-6.7 4.2/6155=37, 1.8/4320=36...(7) HG2 GLU 22 - H ASN 18 far 5 97 5 - 5.4-8.5 HG3 GLN 55 - H PHE 57 far 0 41 0 - 5.7-8.4 HB2 GLN 55 - H PHE 57 far 0 39 0 - 5.9-7.7 HA ALA 75 - H PHE 57 far 0 54 0 - 6.0-6.7 HG3 GLU 33 - H PHE 57 far 0 55 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 4320 from nnoeabs.peaks (2.16, 8.78, 121.13 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.97: HB3 MET 21 + H ASN 18 OK 94 97 100 97 3.7-6.2 1544/4319=71...(7) HB VAL 52 + H PHE 57 OK 44 55 80 99 5.5-7.2 6089/4.4=81...(9) HG2 GLN 55 - H PHE 57 far 0 53 0 - 6.9-8.3 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 4.4-5.1 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 4.3-5.0 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 4 assignments used, quality = 0.96: QE MET 21 + HD21 ASN 18 OK 96 97 100 100 2.4-4.8 4326/1.7=65, 4427=65...(14) HB2 MET 21 - HD21 ASN 18 far 10 98 10 - 4.0-8.5 HG2 GLU 22 - HD21 ASN 18 far 0 100 0 - 6.3-11.7 HB3 GLU 25 - HD21 ASN 18 far 0 63 0 - 7.0-14.1 Violated in 0 structures by 0.00 A. Peak 4324 from nnoeabs.peaks (1.94, 7.92, 114.69 ppm; 5.77 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 20 + HD21 ASN 18 OK 97 100 100 98 2.4-6.0 4327/1.7=49...(11) HG2 PRO 19 + HD21 ASN 18 OK 78 89 90 98 3.5-7.6 2.3/6066=70, 2.3/4340=63...(7) HB3 GLU 22 - HD21 ASN 18 far 10 100 10 - 3.5-9.0 QE MET 48 - HD21 ASN 18 far 0 96 0 - 8.0-11.5 Violated in 0 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 100 100 100 100 3.8-6.7 4441/4323=64...(13) QG2 VAL 20 + HD21 ASN 18 OK 94 95 100 99 2.1-5.9 2.1/4324=49, 4329/1.7=43...(15) QD1 LEU 12 + HD21 ASN 18 OK 56 100 80 69 3.2-8.0 ~4274=36, 4361/6066=17...(8) QD2 LEU 76 - HD21 ASN 18 far 3 65 5 - 7.1-11.7 QD1 LEU 30 - HD21 ASN 18 far 0 65 0 - 8.4-12.5 HG2 LYS 26 - HD21 ASN 18 far 0 100 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 4326 from nnoeabs.peaks (2.06, 7.12, 114.69 ppm; 5.01 A): 2 out of 3 assignments used, quality = 0.99: QE MET 21 + HD22 ASN 18 OK 99 99 100 100 1.8-4.6 4323/1.7=79, 1541=50...(13) HB2 MET 21 + HD22 ASN 18 OK 25 100 25 99 3.5-8.1 2.9/4330=49, 2.9/4331=48...(13) HG2 GLU 22 - HD22 ASN 18 far 0 100 0 - 6.5-10.8 Violated in 0 structures by 0.00 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 2.0-5.1 1491/6065=64...(12) HG2 PRO 19 + HD22 ASN 18 OK 75 89 85 99 3.5-7.5 ~4340=54, ~6066=54...(12) HB3 GLU 22 - HD22 ASN 18 far 15 100 15 - 4.8-8.6 QE MET 48 - HD22 ASN 18 far 0 96 0 - 8.1-11.8 HB2 LEU 76 - HD22 ASN 18 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 4328 from nnoeabs.peaks (1.39, 7.12, 114.69 ppm; 5.90 A): 1 out of 5 assignments used, quality = 0.83: QB ALA 69 + HD22 ASN 18 OK 83 100 95 88 2.8-6.8 4383/6065=57...(5) HB3 LEU 12 - HD22 ASN 18 poor 18 93 35 56 4.2-9.4 ~4274=27, ~4325=12...(7) HG2 LYS 68 - HD22 ASN 18 far 0 78 0 - 7.3-10.8 QB ALA 67 - HD22 ASN 18 far 0 85 0 - 8.1-12.4 HB2 LYS 64 - HD22 ASN 18 far 0 63 0 - 9.5-15.2 Violated in 2 structures by 0.06 A. Peak 4329 from nnoeabs.peaks (0.73, 7.12, 114.69 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 20 + HD22 ASN 18 OK 89 100 90 99 2.6-6.3 1501/6065=45, 3840=45...(19) QG1 VAL 20 + HD22 ASN 18 OK 87 93 95 98 3.3-5.8 4.0/6065=40, 2.1/3840=39...(15) QD1 LEU 12 - HD22 ASN 18 poor 15 93 30 52 3.5-8.4 ~4274=22, 4267/4341=15...(7) QD2 LEU 76 - HD22 ASN 18 far 0 90 0 - 8.3-10.9 Violated in 1 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 1.9-6.0 1.8/4331=83, 4332/1.7=82...(20) 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 3.6-6.5 1.8/4330=85, 3.4/4326=69...(20) HG3 GLU 25 - HD22 ASN 18 far 0 92 0 - 8.0-13.3 Violated in 1 structures by 0.02 A. Peak 4332 from nnoeabs.peaks (2.64, 7.92, 114.69 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 21 + HD21 ASN 18 OK 97 97 100 100 2.9-6.2 3.4/4323=86, 4330/1.7=85...(19) HB2 ASP 88 - HD21 ASN 18 far 0 65 0 - 8.9-36.9 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 2.9-4.1 2.1/4386=79...(10) HB3 LEU 12 - H VAL 20 far 4 85 5 - 5.0-11.0 HG2 LYS 68 - H VAL 20 far 0 65 0 - 6.8-9.0 QB ALA 67 - H VAL 20 far 0 73 0 - 8.6-9.2 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 3.0-3.7 4389/3.0=74, 5693=73...(13) HD3 LYS 17 - H VAL 20 far 0 95 0 - 6.6-9.7 QB ALA 71 - H VAL 20 far 0 73 0 - 6.7-7.5 HD2 LYS 17 - H VAL 20 far 0 95 0 - 7.9-10.2 HB3 LYS 26 - H VAL 20 far 0 78 0 - 9.6-10.7 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 2.5-4.8 3.0/4387=66, 4.8/58=64...(16) HB2 ASN 18 + H VAL 20 OK 90 90 100 100 2.5-5.2 3.0/4387=66, 4.8/58=64...(15) HE2 LYS 65 - H VAL 20 far 0 99 0 - 6.3-12.4 HB3 ASN 24 - H VAL 20 far 0 87 0 - 6.6-7.1 HE2 LYS 17 - H VAL 20 far 0 60 0 - 7.5-11.4 HE3 LYS 65 - H VAL 20 far 0 97 0 - 7.9-12.7 HB3 TYR 32 - H VAL 20 far 0 85 0 - 8.6-10.0 HE3 LYS 17 - H VAL 20 far 0 85 0 - 9.0-11.2 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 2.7-3.5 6190=69, 2.1/4383=68...(10) HA LEU 73 - H VAL 20 far 0 73 0 - 5.3-7.0 HA GLU 22 - H VAL 20 far 0 100 0 - 6.7-7.1 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 3.8-4.4 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): 3 out of 8 assignments used, quality = 0.99: HB3 ASN 18 + H MET 21 OK 91 97 100 93 2.4-3.5 4434/574=35, 4436/576=27...(13) HB2 ASN 18 + H MET 21 OK 82 97 100 85 2.9-4.9 4435/575=24, 1436=21...(11) HB3 ASN 24 + H MET 21 OK 37 95 40 98 4.8-5.3 4159/3.0=68, ~4157=45...(11) HE2 LYS 17 - H MET 21 far 0 73 0 - 5.6-10.3 HE2 LYS 65 - H MET 21 far 0 97 0 - 6.6-13.0 HE3 LYS 17 - H MET 21 far 0 93 0 - 7.2-10.2 HE3 LYS 65 - H MET 21 far 0 92 0 - 8.2-13.5 HB3 TYR 32 - H MET 21 far 0 93 0 - 9.2-10.6 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 - 5.0-5.4 HA ASN 90 - H ASP 88 far 0 72 0 - 5.4-9.4 HA ASN 24 - H GLU 22 far 0 60 0 - 6.5-7.1 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 3 assignments used, quality = 0.35: HA GLN 55 + H LYS 56 OK 35 36 100 98 2.1-2.3 3.6=82, 2.9/987=26...(11) HA PRO 81 - H ASP 88 far 0 70 0 - 7.6-18.8 HA TYR 70 - H ASP 88 far 0 81 0 - 7.6-30.9 Violated in 0 structures by 0.00 A. Peak 4447 from nnoeabs.peaks (0.74, 8.23, 120.42 ppm; 4.50 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 20 + H GLU 22 OK 100 100 100 100 4.6-5.3 4.3/64=66, 4432/3.6=61...(13) QD2 LEU 76 - H GLU 22 poor 20 65 30 - 5.2-6.2 QG2 VAL 20 - H GLU 22 far 14 95 15 - 5.0-6.0 QD1 LEU 12 - H GLU 22 far 5 100 5 - 4.7-10.3 HG2 LYS 26 - H GLU 22 far 0 100 0 - 5.9-7.8 QD1 LEU 12 - H ASP 88 far 0 80 0 - 6.1-27.1 QD1 LEU 79 - H LYS 56 far 0 46 0 - 6.4-7.4 QD1 LEU 30 - H GLU 22 far 0 65 0 - 6.4-7.5 QD1 LEU 30 - H LYS 56 far 0 25 0 - 8.5-9.7 Violated in 20 structures by 0.40 A. Peak 4467 from nnoeabs.peaks (1.48, 8.38, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 72 + H LEU 23 OK 85 87 100 98 3.3-4.2 4478/589=56, 6102/586=53...(11) HB3 LEU 76 - H LEU 23 far 0 95 0 - 6.2-7.3 HG LEU 12 - H LEU 23 far 0 96 0 - 8.9-12.7 HG LEU 79 - H LEU 23 far 0 100 0 - 9.4-10.7 Violated in 9 structures by 0.08 A. Peak 4468 from nnoeabs.peaks (0.73, 8.38, 119.18 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 76 + H LEU 23 OK 95 97 100 99 3.1-3.9 5782=61, 5772/75=42...(13) HG2 LYS 26 - H LEU 23 far 4 81 5 - 3.9-5.8 QG1 VAL 20 - H LEU 23 far 0 85 0 - 5.0-5.6 QG2 VAL 20 - H LEU 23 far 0 100 0 - 5.4-5.7 QD1 LEU 12 - H LEU 23 far 0 85 0 - 5.6-11.8 QD1 LEU 79 - H LEU 23 far 0 97 0 - 7.9-9.9 Violated in 12 structures by 0.13 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 4.2-4.8 3.7/77=80, 4.6/1036=50...(5) HB3 ASN 18 - H LEU 23 far 3 68 5 - 5.6-7.1 HB2 ASN 18 - H LEU 23 far 0 65 0 - 6.2-8.7 HE3 LYS 14 - H LEU 23 far 0 73 0 - 8.3-22.7 HB3 PHE 80 - H LEU 23 far 0 73 0 - 8.4-10.5 HE2 LYS 14 - H LEU 23 far 0 65 0 - 9.5-22.1 Violated in 1 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 4.6-5.1 3.5/1029=90, 3.0/4149=89...(9) H LYS 17 - H LEU 23 far 0 99 0 - 7.5-10.4 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 = 0.95: H ARG 27 + H GLU 25 OK 95 97 100 98 3.9-4.2 96/90=83, 4512/3.0=49...(8) 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 3.9-4.2 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): 2 out of 7 assignments used, quality = 0.91: QD1 LEU 30 + H ASN 24 OK 83 90 100 92 3.3-4.0 6079/81=36, 6032/3.6=29...(12) QG1 VAL 20 + H ASN 24 OK 47 99 50 95 4.2-5.0 4414=49, 3.2/1034=38...(10) HG2 LYS 26 - H ASN 24 far 5 99 5 - 4.4-6.9 QG2 VAL 20 - H ASN 24 far 0 73 0 - 5.6-6.2 QD1 LEU 12 - H ASN 24 far 0 99 0 - 7.7-13.4 QD1 LEU 79 - H ASN 24 far 0 89 0 - 8.1-9.9 QD1 LEU 73 - H ASN 24 far 0 78 0 - 9.1-10.2 Violated in 1 structures by 0.00 A. Peak 4490 from nnoeabs.peaks (1.51, 7.74, 116.98 ppm; 4.71 A): 2 out of 7 assignments used, quality = 0.88: QB ALA 72 + H ASN 24 OK 80 83 100 97 4.4-5.1 6102/79=63, 4478/82=56...(7) HB3 LYS 26 + H ASN 24 OK 38 100 40 95 5.0-5.9 606/4488=68, 4501/962=59...(5) HG LEU 30 - H ASN 24 poor 13 65 20 - 5.4-6.1 HD3 LYS 17 - H ASN 24 far 0 100 0 - 7.2-10.4 HG3 ARG 27 - H ASN 24 far 0 100 0 - 7.3-9.0 HD2 LYS 17 - H ASN 24 far 0 100 0 - 7.9-10.9 QB ALA 71 - H ASN 24 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 4491 from nnoeabs.peaks (2.44, 7.74, 116.98 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.98: HG3 GLU 25 + H ASN 24 OK 97 100 100 97 4.2-5.5 602/962=91, 95/4488=56...(4) HG3 MET 21 + H ASN 24 OK 21 95 25 90 5.6-6.4 1535/1033=73...(3) Violated in 1 structures by 0.00 A. Peak 4492 from nnoeabs.peaks (1.82, 7.74, 116.98 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.50: HB2 GLU 22 + H ASN 24 OK 50 78 65 97 5.2-6.0 3.0/1031=77, 4.6/77=67...(4) HG LEU 76 - H ASN 24 far 0 95 0 - 5.9-7.2 Violated in 20 structures by 0.78 A. Peak 4494 from nnoeabs.peaks (4.15, 7.87, 115.41 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.59: HA MET 21 + HD21 ASN 24 OK 59 99 60 100 3.0-6.2 4422=91, 4157/448=78...(13) Violated in 8 structures by 0.58 A. Peak 4495 from nnoeabs.peaks (4.16, 6.98, 115.41 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.66: HA MET 21 + HD22 ASN 24 OK 66 95 70 100 4.8-6.6 4494/1.7=93, 4157/3.5=86...(12) Violated in 15 structures by 0.53 A. Peak 4496 from nnoeabs.peaks (1.67, 6.98, 115.41 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.58: HB2 LEU 30 + HD22 ASN 24 OK 58 89 70 93 3.3-6.7 4499/1.7=71, 3.1/4497=59...(5) HG3 ARG 28 - HD22 ASN 24 far 10 96 10 - 4.5-10.7 HG2 ARG 28 - HD22 ASN 24 far 9 93 10 - 4.9-11.2 HB3 ARG 27 - HD22 ASN 24 far 0 73 0 - 7.0-10.5 HB3 LYS 31 - HD22 ASN 24 far 0 68 0 - 7.0-9.3 HD2 LYS 31 - HD22 ASN 24 far 0 100 0 - 7.7-10.4 HD3 LYS 31 - HD22 ASN 24 far 0 100 0 - 8.2-10.8 HB3 GLU 51 - HD22 ASN 24 far 0 98 0 - 9.4-12.3 Violated in 12 structures by 0.59 A. Peak 4497 from nnoeabs.peaks (0.75, 6.98, 115.41 ppm; 3.72 A): 2 out of 5 assignments used, quality = 0.62: QD1 LEU 30 + HD22 ASN 24 OK 51 81 80 79 3.6-5.3 4500/1.7=36, 3.1/4496=36...(6) QG1 VAL 20 + HD22 ASN 24 OK 23 100 25 91 4.1-6.8 4406=64, 4415/1.7=54...(5) QG2 VAL 20 - HD22 ASN 24 far 0 85 0 - 5.9-8.5 HG2 LYS 26 - HD22 ASN 24 far 0 100 0 - 9.2-11.5 QD1 LEU 79 - HD22 ASN 24 far 0 96 0 - 9.5-11.9 Violated in 17 structures by 0.28 A. Peak 4498 from nnoeabs.peaks (2.08, 7.87, 115.41 ppm; 5.65 A): 1 out of 4 assignments used, quality = 0.50: HB2 MET 21 + HD21 ASN 24 OK 50 83 60 100 5.0-8.0 3.0/4494=87, ~4495=59...(10) HB3 GLU 25 - HD21 ASN 24 poor 13 89 30 49 6.0-8.4 ~4505=45, 4506/4500=5 QE MET 21 - HD21 ASN 24 far 4 78 5 - 6.5-10.0 HG2 GLU 22 - HD21 ASN 24 far 0 97 0 - 8.6-9.8 Violated in 16 structures by 1.00 A. Peak 4499 from nnoeabs.peaks (1.68, 7.87, 115.41 ppm; 5.36 A): 1 out of 7 assignments used, quality = 0.61: HB2 LEU 30 + HD21 ASN 24 OK 61 96 65 97 4.0-7.3 4496/1.7=88, ~4497=48...(5) HG3 ARG 28 - HD21 ASN 24 far 9 89 10 - 3.5-11.4 HG2 ARG 28 - HD21 ASN 24 far 8 85 10 - 4.4-11.8 HB3 ARG 27 - HD21 ASN 24 far 8 85 10 - 6.2-10.9 HB3 LYS 31 - HD21 ASN 24 far 0 81 0 - 8.3-10.4 HD2 LYS 31 - HD21 ASN 24 far 0 99 0 - 9.0-11.7 HD3 LYS 31 - HD21 ASN 24 far 0 99 0 - 9.6-12.2 Violated in 13 structures by 0.70 A. Peak 4500 from nnoeabs.peaks (0.75, 7.87, 115.41 ppm; 3.87 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 30 + HD21 ASN 24 OK 59 81 85 87 3.2-5.3 4497/1.7=55, 3.1/4499=34...(7) QG1 VAL 20 + HD21 ASN 24 OK 57 100 60 94 3.2-7.0 4415=64, 4406/1.7=63...(5) QG2 VAL 20 - HD21 ASN 24 far 0 85 0 - 5.3-8.6 HG2 LYS 26 - HD21 ASN 24 far 0 100 0 - 8.3-10.5 QD1 LEU 79 - HD21 ASN 24 far 0 96 0 - 8.9-11.9 Violated in 1 structures by 0.01 A. Peak 4501 from nnoeabs.peaks (1.52, 7.36, 115.27 ppm; 4.91 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 26 + H GLU 25 OK 100 100 100 100 4.3-5.0 606/90=91, 99/4487=71...(8) HG LEU 30 - H GLU 25 far 0 78 0 - 6.2-6.8 HD3 LYS 17 - H GLU 25 far 0 98 0 - 6.5-10.7 QB ALA 72 - H GLU 25 far 0 71 0 - 6.5-6.9 HG3 ARG 27 - H GLU 25 far 0 100 0 - 7.0-8.6 HD2 LYS 17 - H GLU 25 far 0 98 0 - 7.2-10.3 Violated in 4 structures by 0.01 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 3.3-5.4 2.9/4501=70, 4.9/90=69...(7) HG2 LYS 17 - H GLU 25 far 0 97 0 - 7.6-12.3 QG2 THR 83 - H GLU 25 far 0 92 0 - 9.4-16.6 Violated in 1 structures by 0.02 A. Peak 4503 from nnoeabs.peaks (0.90, 7.36, 115.27 ppm; 5.10 A): 2 out of 4 assignments used, quality = 0.99: HD3 LYS 26 + H GLU 25 OK 99 99 100 100 3.7-4.7 610/90=84, 3.0/4502=69...(5) QD2 LEU 23 + H GLU 25 OK 44 99 45 99 5.7-6.4 3.9/1035=79, 82/962=79...(5) QD1 LEU 76 - H GLU 25 poor 18 73 25 - 5.6-7.1 HB3 LEU 30 - H GLU 25 far 0 99 0 - 7.6-8.8 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 6 assignments used, quality = 0.99: QD1 LEU 30 + H GLU 25 OK 92 100 100 92 4.4-5.1 6032/1035=45...(9) QD1 LEU 23 + H GLU 25 OK 74 87 90 95 4.5-5.7 3.9/1035=71, 5.0/962=59...(5) HG2 LYS 26 + H GLU 25 OK 74 78 95 100 3.3-6.0 1.8/4502=72, 2.9/4501=63...(10) QG1 VAL 20 - H GLU 25 far 0 73 0 - 6.3-7.0 QD1 LEU 12 - H GLU 25 far 0 73 0 - 8.3-14.3 QD2 LEU 79 - H GLU 25 far 0 92 0 - 9.9-11.5 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 3.9-4.2 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; 4.12 A): 1 out of 2 assignments used, quality = 0.93: HA ASN 24 + H LYS 26 OK 93 99 100 95 4.1-4.4 3.6/90=69, 2.9/4488=57...(5) HA ARG 27 - H LYS 26 far 0 87 0 - 5.0-5.2 Violated in 18 structures by 0.13 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 3.0-3.4 6156=71, 1035/90=53...(13) HA LEU 76 - H LYS 26 far 0 100 0 - 7.3-8.0 HA ALA 72 - H LYS 26 far 0 71 0 - 9.0-9.5 HA LEU 73 - H LYS 26 far 0 73 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 4527 from nnoeabs.peaks (1.79, 7.27, 116.25 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.84: HB2 ARG 27 + H LYS 26 OK 84 96 100 88 4.8-5.0 4.0/96=81, 1771/606=28 HG LEU 76 - H LYS 26 far 0 83 0 - 6.3-7.7 HB3 ARG 28 - H LYS 26 far 0 81 0 - 6.8-8.9 HB2 ARG 28 - H LYS 26 far 0 100 0 - 7.6-8.6 Violated in 20 structures by 0.11 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 4.1-4.7 3.6/96=76, 3.0/4487=58, 4512=51 HA LEU 23 + H ARG 27 OK 59 65 100 91 3.6-4.6 4526/96=45, 4523/101=36...(8) HA LEU 76 - H ARG 27 far 0 87 0 - 7.1-8.5 HA ALA 72 - H ARG 27 far 0 100 0 - 8.7-9.6 HA PRO 19 - H ARG 27 far 0 60 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 4556 from nnoeabs.peaks (4.41, 8.16, 120.88 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.92: HA ARG 28 + H ARG 27 OK 92 100 100 92 4.6-4.8 3.0/106=73, ~107=41...(6) Violated in 20 structures by 0.24 A. Peak 4557 from nnoeabs.peaks (0.88, 8.35, 122.42 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 30 + H ARG 28 OK 93 93 100 100 2.8-4.3 4545/109=71, 2.1/4558=67...(9) HB3 LEU 30 - H ARG 28 far 0 92 0 - 6.7-8.0 QB ALA 75 - H ARG 28 far 0 93 0 - 8.2-9.7 HD3 LYS 26 - H ARG 28 far 0 92 0 - 8.4-9.8 QD1 LEU 76 - H ARG 28 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 4558 from nnoeabs.peaks (0.79, 8.35, 122.42 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.90: QD1 LEU 30 + H ARG 28 OK 90 90 100 100 4.6-5.4 2.1/4557=82, 4584/4.2=59...(9) QD1 LEU 23 - H ARG 28 far 0 100 0 - 6.1-7.7 QD2 LEU 79 - H ARG 28 far 0 100 0 - 8.5-10.0 Violated in 19 structures by 0.27 A. Peak 4575 from nnoeabs.peaks (1.53, 8.59, 108.95 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.97: HG LEU 30 + H GLY 29 OK 97 99 100 98 2.6-3.8 636/967=89, 2.1/4576=40...(6) HG3 ARG 27 - H GLY 29 far 9 90 10 - 4.4-8.6 HB3 LYS 26 - H GLY 29 far 0 90 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 4576 from nnoeabs.peaks (0.88, 8.59, 108.95 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 30 + H GLY 29 OK 93 93 100 99 2.3-3.9 2.1/4575=77, 1911/967=75...(7) HB3 LEU 30 + H GLY 29 OK 85 92 95 97 4.5-6.0 4.0/967=76, 3.0/4575=68...(6) QB ALA 75 - H GLY 29 far 0 93 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 4579 from nnoeabs.peaks (0.26, 8.11, 119.36 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + H LEU 30 OK 100 100 100 100 5.1-5.5 4585/637=75...(9) Violated in 20 structures by 0.72 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 3.1-3.9 4568=88, 3882/967=65...(4) HA TYR 70 - H MET 11 far 0 46 0 - 6.5-16.0 Violated in 0 structures by 0.00 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 3.8-4.1 4603/3.0=91, 4596/132=88...(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 1.9-2.4 5045=83, 5003/126=51...(15) Violated in 0 structures by 0.00 A. Peak 4607 from nnoeabs.peaks (1.94, 8.68, 124.25 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.91: QE MET 48 + H TYR 32 OK 91 96 95 100 5.1-5.9 4884/652=81, 4605/654=79...(7) HB2 GLU 33 - H TYR 32 far 5 100 5 - 5.2-7.0 HB2 GLU 51 - H TYR 32 far 0 71 0 - 6.3-8.3 HG3 GLU 49 - H TYR 32 far 0 90 0 - 7.2-9.6 HB VAL 20 - H TYR 32 far 0 100 0 - 9.2-10.6 Violated in 20 structures by 0.46 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 3.7-4.5 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; 5.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 51 + H GLU 33 OK 99 99 100 100 4.9-5.8 217/6062=94, 5054/143=86...(7) Violated in 2 structures by 0.03 A. Peak 4644 from nnoeabs.peaks (5.63, 9.44, 124.37 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.84: HA MET 48 + H GLU 33 OK 84 90 100 93 4.3-4.9 4698/971=36, 2445/657=29...(11) Violated in 4 structures by 0.02 A. Peak 4646 from nnoeabs.peaks (1.31, 9.44, 124.37 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.99: HB VAL 50 + H GLU 33 OK 96 97 100 100 4.3-5.0 2.1/4649=71, 3.0/6062=70...(12) HG3 LYS 31 + H GLU 33 OK 82 93 100 88 4.6-5.1 137/970=46, 6034/660=39...(8) HB3 LYS 68 - H GLU 33 far 0 81 0 - 6.8-7.6 QB ALA 60 - H GLU 33 far 0 100 0 - 9.7-10.8 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 = 0.96: HG3 LYS 68 + H GLU 33 OK 96 97 100 99 4.5-5.8 5527/4.6=63, 4620/145=55...(10) QG2 ILE 35 - H GLU 33 far 0 97 0 - 6.4-6.9 QG1 VAL 47 - H GLU 33 far 0 98 0 - 6.9-7.5 QG2 VAL 47 - H GLU 33 far 0 63 0 - 9.0-9.5 QD1 LEU 23 - H GLU 33 far 0 71 0 - 9.6-10.5 Violated in 9 structures by 0.14 A. Peak 4648 from nnoeabs.peaks (0.67, 9.44, 124.37 ppm; 5.45 A): 2 out of 2 assignments used, quality = 0.95: QD1 ILE 35 + H GLU 33 OK 80 81 100 100 3.8-4.8 4653/2044=73...(16) QG1 VAL 50 + H GLU 33 OK 73 73 100 100 5.3-5.6 2.1/4649=94, 3.2/6062=89...(12) Violated in 0 structures by 0.00 A. Peak 4649 from nnoeabs.peaks (0.26, 9.44, 124.37 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 50 + H GLU 33 OK 100 100 100 100 4.8-5.4 5002/143=75, 5043=74...(10) Violated in 20 structures by 0.63 A. Peak 4681 from nnoeabs.peaks (0.83, 8.79, 126.77 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: QG2 ILE 35 + H LEU 34 OK 100 100 100 100 5.3-5.7 4707/3.0=76, 4663/153=67...(10) HG3 LYS 68 - H LEU 34 far 0 68 0 - 6.6-7.8 QG1 VAL 47 - H LEU 34 far 0 99 0 - 7.1-7.5 QG2 VAL 47 - H LEU 34 far 0 96 0 - 8.4-8.7 Violated in 20 structures by 0.56 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 4.7-5.1 4876/3.0=95, 4692/667=82...(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 4.6-5.1 3.0/4704=99, 4.6/4702=73...(10) Violated in 0 structures by 0.00 A. Peak 4702 from nnoeabs.peaks (9.45, 8.98, 126.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.80: H GLU 49 + H ILE 35 OK 80 81 100 100 4.4-5.0 4927=71, 3.6/4704=68...(12) H GLU 33 - H ILE 35 far 0 97 0 - 6.1-6.5 Violated in 20 structures by 0.28 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 3.9-4.4 4769/161=94, 5980=94...(12) H GLN 58 - H ILE 35 far 0 97 0 - 9.2-10.0 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 2.7-3.3 4904=83, 4876/155=55...(20) 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 4.5-5.4 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; 4.21 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + H SER 36 OK 100 100 100 100 4.2-4.7 2.1/166=91, 2.1/4752=84...(9) QG2 THR 38 - H SER 36 far 0 73 0 - 6.1-9.0 HG2 LYS 56 - HE22 GLN 55 far 0 34 0 - 8.5-10.8 Violated in 17 structures by 0.17 A. Peak 4752 from nnoeabs.peaks (1.52, 7.56, 112.17 ppm; 3.63 A): 1 out of 13 assignments used, quality = 0.98: HG LEU 34 + H SER 36 OK 98 99 100 99 2.9-3.7 2.1/166=75, 2.1/4750=54...(10) HG3 ARG 27 - HE22 GLN 55 far 0 38 0 - 5.5-9.1 HD3 LYS 64 - H SER 36 far 0 100 0 - 6.8-10.5 HG2 GLU 37 - H SER 36 far 0 81 0 - 6.9-7.4 HD2 LYS 56 - HE22 GLN 55 far 0 36 0 - 7.2-10.0 QB ALA 71 - H SER 36 far 0 100 0 - 7.5-8.0 HB3 LYS 44 - H SER 36 far 0 87 0 - 7.8-13.3 HB3 LEU 87 - HE22 GLN 55 far 0 36 0 - 8.1-26.1 HB2 ARG 45 - H SER 36 far 0 93 0 - 8.2-10.5 HB2 LYS 56 - HE22 GLN 55 far 0 25 0 - 8.4-9.9 HB3 LYS 26 - HE22 GLN 55 far 0 38 0 - 9.4-11.8 HG LEU 30 - HE22 GLN 55 far 0 30 0 - 9.6-12.4 QB ALA 71 - HE22 GLN 55 far 0 38 0 - 9.9-12.0 Violated in 4 structures by 0.02 A. Peak 4753 from nnoeabs.peaks (5.00, 7.56, 112.17 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.63: HA LEU 34 + H SER 36 OK 63 63 100 100 3.7-4.2 3.6/161=70, 4.0/166=58...(11) Violated in 4 structures by 0.01 A. Peak 4754 from nnoeabs.peaks (1.91, 7.56, 112.17 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.80: HB VAL 47 + H SER 36 OK 80 83 100 96 2.0-2.6 5970=38, 2.1/164=35...(12) HD2 LYS 78 - HE22 GLN 55 far 0 35 0 - 4.8-8.3 QE MET 48 - H SER 36 far 0 83 0 - 6.0-6.8 HB3 GLN 58 - H SER 36 far 0 83 0 - 6.5-7.8 HG3 GLU 49 - H SER 36 far 0 90 0 - 8.5-9.4 HG3 PRO 81 - HE22 GLN 55 far 0 36 0 - 8.9-11.8 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 2 assignments used, quality = 0.95: H VAL 47 + H SER 36 OK 95 96 100 99 2.7-3.6 5969=75, 4.0/4754=44...(13) H GLN 58 - H SER 36 far 0 100 0 - 9.5-10.7 Violated in 5 structures by 0.02 A. Peak 4780 from nnoeabs.peaks (1.09, 8.32, 125.04 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.92: QG2 THR 38 + H GLU 37 OK 77 99 90 87 2.8-5.8 2202/172=65...(5) QD2 LEU 34 + H GLU 37 OK 63 65 100 97 4.6-5.1 4768/3928=47...(9) Violated in 1 structures by 0.00 A. Peak 4781 from nnoeabs.peaks (1.21, 8.48, 116.68 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 34 + H THR 38 OK 92 100 95 97 5.1-5.8 4680/4.4=69...(5) HG13 ILE 35 - H THR 38 far 0 87 0 - 8.6-11.6 Violated in 20 structures by 0.57 A. Peak 4782 from nnoeabs.peaks (1.32, 8.48, 116.68 ppm; 5.29 A): 2 out of 3 assignments used, quality = 0.81: HG3 ARG 45 + H THR 38 OK 73 100 80 92 3.4-7.1 2.9/6180=63, 2.9/4783=57...(4) HD3 LYS 44 + H THR 38 OK 27 60 55 83 4.2-8.9 1.8/4802=70, 4.8/4784=25 QB ALA 60 - H THR 38 far 10 97 10 - 5.9-8.3 Violated in 4 structures by 0.14 A. Peak 4783 from nnoeabs.peaks (1.43, 8.48, 116.68 ppm; 4.35 A): 2 out of 5 assignments used, quality = 0.60: HB3 ARG 45 + H THR 38 OK 48 65 90 82 3.1-5.5 1.8/6180=45, 2.9/4782=34...(5) HD2 LYS 44 + H THR 38 OK 24 99 35 68 4.3-8.0 4802=43, 2252/4784=22...(4) HD2 LYS 64 - H THR 38 far 0 60 0 - 7.8-10.7 HB3 LYS 64 - H THR 38 far 0 93 0 - 8.7-11.3 HB3 LEU 34 - H THR 38 far 0 100 0 - 8.9-9.9 Violated in 4 structures by 0.07 A. Peak 4784 from nnoeabs.peaks (4.33, 8.48, 116.68 ppm; 4.65 A): 2 out of 3 assignments used, quality = 0.76: HA ARG 45 + H THR 38 OK 57 73 95 82 3.2-5.6 3.0/6180=47, 3.0/4783=47 HA LYS 44 + H THR 38 OK 44 99 65 69 4.0-6.8 2252/4802=42...(5) HA ILE 35 - H THR 38 far 0 63 0 - 9.9-10.4 Violated in 3 structures by 0.01 A. Peak 4790 from nnoeabs.peaks (7.98, 8.38, 108.25 ppm; 5.73 A): 1 out of 1 assignment used, quality = 0.51: H ASP 43 + H GLY 40 OK 51 99 90 57 3.6-8.6 189/4791=56 Violated in 7 structures by 0.38 A. Peak 4791 from nnoeabs.peaks (7.58, 8.38, 108.25 ppm; 6.06 A): 1 out of 1 assignment used, quality = 0.68: H LYS 44 + H GLY 40 OK 68 97 85 82 4.5-7.7 189/4790=66, 3.0/4804=46 Violated in 6 structures by 0.24 A. Peak 4793 from nnoeabs.peaks (3.75, 7.57, 121.44 ppm; 5.55 A): 0 out of 2 assignments used, quality = 0.00: HA2 GLY 40 - H LYS 44 far 5 95 5 - 6.3-8.5 HB2 SER 36 - H LYS 44 far 0 100 0 - 8.7-14.7 Violated in 20 structures by 1.95 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 poor 11 76 35 43 4.7-12.0 5390/702=42 Violated in 19 structures by 1.67 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 97 100 100 2.4-3.0 4687=79, 4691/193=43...(15) HG13 ILE 35 - H VAL 47 far 4 73 5 - 4.3-7.3 HG13 ILE 35 - H GLN 58 far 0 27 0 - 6.2-8.2 HG3 LYS 44 - H VAL 47 far 0 63 0 - 8.3-10.9 HD3 LYS 68 - H VAL 47 far 0 81 0 - 8.5-10.0 HD2 LYS 68 - H VAL 47 far 0 83 0 - 9.1-9.9 QD1 LEU 34 - H GLN 58 far 0 41 0 - 9.4-10.3 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 12 assignments used, quality = 0.84: QB ALA 67 + H VAL 47 OK 84 85 100 99 3.1-4.0 5503/3.0=60, 4821/194=59...(9) HB3 LYS 56 - H GLN 58 poor 14 25 55 - 5.0-5.7 HG2 LYS 91 - H GLN 58 far 2 45 5 - 5.2-33.6 QB ALA 89 - H GLN 58 far 0 45 0 - 6.3-29.5 HB2 LYS 64 - H VAL 47 far 0 97 0 - 6.4-8.3 HG3 LYS 91 - H GLN 58 far 0 45 0 - 6.7-35.0 HG2 LYS 68 - H VAL 47 far 0 90 0 - 7.2-9.5 HB VAL 50 - H GLN 58 far 0 24 0 - 7.3-7.9 QB ALA 67 - H GLN 58 far 0 33 0 - 8.0-8.7 HG2 LYS 44 - H VAL 47 far 0 87 0 - 8.2-11.5 HG2 LYS 91 - H VAL 47 far 0 100 0 - 9.7-43.5 QB ALA 89 - H VAL 47 far 0 100 0 - 9.9-37.8 Violated in 0 structures by 0.00 A. Peak 4825 from nnoeabs.peaks (3.57, 8.63, 119.94 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.25: HB3 SER 36 + H VAL 47 OK 25 100 25 100 3.8-5.9 4771=81, 4765/3.9=65...(10) HB3 SER 36 - H GLN 58 far 0 45 0 - 9.4-12.0 Violated in 18 structures by 1.02 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 2.7-5.7 1.8/4825=92, 4770=79...(10) HA LYS 65 - H VAL 47 far 0 89 0 - 9.1-10.2 Violated in 3 structures by 0.10 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 4.6-5.5 2.1/4823=96...(5) QB ALA 71 + H GLN 58 OK 45 45 100 100 3.9-4.6 5639/3.0=82, 5315/4.7=63...(16) HG2 GLU 37 - H VAL 47 far 14 90 15 - 5.2-6.9 HD3 LYS 64 - H VAL 47 far 5 99 5 - 5.0-8.8 HB2 LYS 56 - H GLN 58 far 0 35 0 - 5.7-7.1 HB2 ARG 45 - H VAL 47 far 0 98 0 - 5.7-7.9 HB3 LYS 44 - H VAL 47 far 0 76 0 - 6.5-10.5 QB ALA 71 - H VAL 47 far 0 100 0 - 6.9-7.6 HD2 LYS 56 - H GLN 58 far 0 38 0 - 7.8-8.6 QB ALA 72 - H GLN 58 far 0 26 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 4828 from nnoeabs.peaks (1.08, 8.63, 119.94 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.78: QD2 LEU 34 + H VAL 47 OK 78 78 100 100 4.6-5.2 2.1/4823=99, 4682=58...(6) HG2 LYS 56 - H GLN 58 far 2 37 5 - 5.9-8.0 QG2 THR 38 - H VAL 47 lone 1 100 30 4 5.3-8.1 5968/197=3 Violated in 4 structures by 0.03 A. Peak 4843 from nnoeabs.peaks (1.52, 9.23, 125.43 ppm; 4.12 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 71 + H MET 48 OK 100 100 100 100 3.6-4.2 5315/5337=69...(15) HD3 LYS 64 - H MET 48 far 0 99 0 - 6.7-9.4 HG LEU 34 - H MET 48 far 0 100 0 - 6.8-7.5 HB2 ARG 45 - H MET 48 far 0 98 0 - 7.4-10.5 QB ALA 72 - H MET 48 far 0 71 0 - 7.8-8.4 HG2 GLU 37 - H MET 48 far 0 90 0 - 9.0-10.9 HB3 LYS 44 - H MET 48 far 0 76 0 - 9.7-13.1 Violated in 1 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 1.9-2.7 5493=70, 5503/199=46...(17) HG2 LYS 68 - H MET 48 far 0 100 0 - 5.2-6.8 QB ALA 69 - H MET 48 far 0 96 0 - 7.1-7.6 QB ALA 89 - H MET 48 far 0 89 0 - 7.5-34.2 HB2 LYS 64 - H MET 48 far 0 97 0 - 7.6-9.0 HG2 LYS 91 - H MET 48 far 0 78 0 - 8.0-39.2 HG3 LYS 91 - H MET 48 far 0 78 0 - 9.3-40.6 HB3 LYS 56 - H MET 48 far 0 100 0 - 9.6-10.5 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 4.3-4.8 4692/3.0=73, 4861/719=59...(17) HG13 ILE 35 + H MET 48 OK 80 95 85 99 3.7-6.0 4727/3.0=55, 4716/980=40...(10) HD3 LYS 68 - H MET 48 far 0 97 0 - 7.2-8.4 HD2 LYS 68 - H MET 48 far 0 98 0 - 7.5-8.0 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 4.3-4.9 5540/717=89...(8) HB3 SER 36 - H MET 48 far 12 78 15 - 6.1-7.9 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 3.6-4.2 2.1/4844=100, 5494=90...(12) 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 4.0-4.7 3.0/5337=95, 1.8/4874=74...(11) HA3 GLY 61 - H MET 48 far 10 100 10 - 6.0-7.9 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 4.8-5.5 3.0/4903=98, 1.8/4873=89...(11) HA2 GLY 61 - H MET 48 far 8 76 10 - 6.2-8.1 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 4.6-5.1 264/5337=86, 5270/202=66...(6) Violated in 20 structures by 0.26 A. Peak 4900 from nnoeabs.peaks (6.09, 9.23, 125.43 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.99: HA ALA 60 + H MET 48 OK 99 99 100 100 3.3-4.1 5342=73, 5351/199=65...(13) Violated in 10 structures by 0.10 A. Peak 4901 from nnoeabs.peaks (8.33, 9.23, 125.43 ppm; 5.56 A): 2 out of 4 assignments used, quality = 0.99: H TYR 70 + H MET 48 OK 96 100 100 96 5.8-6.4 1060/4872=66...(5) H ALA 60 + H MET 48 OK 81 81 100 100 4.4-5.3 3.0/4900=96, 2.9/5344=90...(12) H ALA 72 - H MET 48 far 0 89 0 - 7.1-7.8 H GLU 37 - H MET 48 far 0 95 0 - 8.4-8.7 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 4.6-5.9 5371/4844=96...(8) Violated in 1 structures by 0.01 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 2.9-3.6 5337=95, 5317/201=50...(14) Violated in 4 structures by 0.02 A. Peak 4927 from nnoeabs.peaks (8.97, 9.43, 121.51 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: H ILE 35 + H GLU 49 OK 99 99 100 100 4.4-5.0 4704/204=80, 4702=80...(12) Violated in 13 structures by 0.12 A. Peak 4928 from nnoeabs.peaks (8.81, 9.43, 121.51 ppm; 5.85 A): 3 out of 3 assignments used, quality = 0.99: H GLY 59 + H GLU 49 OK 83 83 100 100 5.3-5.7 5336/3.0=81, 3.6/4947=74...(9) H PHE 57 + H GLU 49 OK 82 87 95 100 6.3-6.8 5028/4.6=84, 5244/3.0=79...(8) H LEU 34 + H GLU 49 OK 73 73 100 100 4.6-5.0 3.0/4931=96, 4.6/4927=74...(12) Violated in 0 structures by 0.00 A. Peak 4931 from nnoeabs.peaks (4.97, 9.43, 121.51 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 34 + H GLU 49 OK 99 100 100 99 3.6-3.8 4876/204=72, 155/4927=53...(11) 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 = 0.72: HA GLU 33 + H GLU 49 OK 72 76 100 95 4.4-4.7 4.2/6181=55, 4891/726=46...(8) HA LYS 56 - H GLU 49 far 0 99 0 - 7.6-8.2 HA PHE 57 - H GLU 49 far 0 100 0 - 7.9-8.1 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 4.5-4.6 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 6 assignments used, quality = 1.00: QB ALA 71 + H GLU 49 OK 100 100 100 100 3.6-4.2 4898/206=75, 5640/3.0=74...(21) HG LEU 34 - H GLU 49 far 0 99 0 - 6.6-7.0 QB ALA 72 - H GLU 49 far 0 57 0 - 7.0-8.1 HB2 LYS 56 - H GLU 49 far 0 78 0 - 7.6-9.5 HD3 LYS 64 - H GLU 49 far 0 100 0 - 7.7-9.6 HD2 LYS 56 - H GLU 49 far 0 98 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 4953 from nnoeabs.peaks (1.22, 9.43, 121.51 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.97: HG13 ILE 35 + H GLU 49 OK 94 95 100 100 4.1-4.8 2.1/4956=64, 1.8/6182=62...(12) QD1 LEU 34 + H GLU 49 OK 40 100 40 99 4.7-5.3 2104/4931=60...(13) HD2 LYS 68 - H GLU 49 far 0 98 0 - 6.2-6.8 HD3 LYS 68 - H GLU 49 far 0 97 0 - 6.9-7.9 Violated in 14 structures by 0.08 A. Peak 4955 from nnoeabs.peaks (0.82, 9.43, 121.51 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.21: HG3 LYS 68 + H GLU 49 OK 21 90 25 93 4.6-5.8 5550/726=37, 6101/206=32...(11) QG1 VAL 47 - H GLU 49 far 15 100 15 - 4.8-5.3 QG2 ILE 35 - H GLU 49 far 0 100 0 - 5.1-6.0 QG2 VAL 47 - H GLU 49 far 0 78 0 - 7.0-7.3 Violated in 20 structures by 1.06 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 2.1-2.9 2.1/6182=68, 2.1/4716=61...(20) Violated in 0 structures by 0.00 A. Peak 4990 from nnoeabs.peaks (0.92, 9.16, 125.16 ppm; 4.93 A): 2 out of 4 assignments used, quality = 0.95: QG2 VAL 52 + H VAL 50 OK 86 87 100 99 4.9-5.4 5131/4.0=61...(9) QD2 LEU 23 + H VAL 50 OK 66 99 70 95 5.0-6.1 4480/4.0=67, 5024/730=59...(6) HB3 LEU 30 - H VAL 50 far 0 76 0 - 7.0-8.4 QG1 VAL 52 - H VAL 50 far 0 76 0 - 7.6-7.9 Violated in 7 structures by 0.02 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 2.3-3.0 5662/730=68, 5624=64...(20) HB2 LYS 56 - H VAL 50 far 0 63 0 - 5.0-6.3 HD2 LYS 56 - H VAL 50 far 0 100 0 - 6.3-7.9 HG LEU 30 - H VAL 50 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 4992 from nnoeabs.peaks (2.28, 9.16, 125.16 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: HG3 GLN 58 + H VAL 50 OK 98 98 100 100 4.9-5.6 5293=85, 5294/211=83...(8) Violated in 14 structures by 0.14 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 4.6-5.4 5295/211=80, 1.8/4992=79...(10) Violated in 9 structures by 0.08 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 3.2-3.6 5015/730=82, 771/5237=71...(12) HE2 LYS 56 - H VAL 50 far 0 90 0 - 7.3-9.6 HE3 LYS 56 - H VAL 50 far 0 96 0 - 7.8-9.5 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 4.4-4.9 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 4.4-5.1 2.1/4991=100...(7) HA ALA 72 + H VAL 50 OK 100 100 100 100 5.0-6.1 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 93 97 100 96 4.0-4.7 3991/5237=68...(7) HA PHE 57 + H VAL 50 OK 82 83 100 99 4.4-4.6 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 99 100 100 3.5-3.8 4946/211=67, 5289=48...(15) Violated in 2 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 4.1-4.6 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 2.3-2.7 5237=89, 5041/730=46...(17) H GLY 59 - H VAL 50 far 0 71 0 - 5.7-6.1 H LEU 34 - H VAL 50 far 0 85 0 - 8.5-8.9 H GLY 54 - H VAL 50 far 0 60 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 5050 from nnoeabs.peaks (0.92, 8.06, 129.13 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.82: QG2 VAL 52 + H GLU 51 OK 75 76 100 99 3.9-4.8 5061/3.0=52, 4.0/221=51...(13) HB3 LEU 30 + H GLU 51 OK 27 87 40 77 4.2-5.7 4582/220=50, 128/6067=33...(6) QD2 LEU 23 - H GLU 51 far 0 100 0 - 5.1-6.2 QG1 VAL 52 - H GLU 51 far 0 63 0 - 6.1-6.4 Violated in 8 structures by 0.02 A. Peak 5052 from nnoeabs.peaks (2.82, 8.06, 129.13 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.61: HE2 LYS 56 + H GLU 51 OK 44 100 45 97 5.2-8.8 6.0/5074=46, ~5234=39...(11) HB3 PHE 57 + H GLU 51 OK 31 89 35 99 5.8-6.7 5015/219=67, 5005/220=61...(8) HE3 LYS 56 - H GLU 51 far 5 98 5 - 5.9-9.0 Violated in 12 structures by 0.45 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 82 85 100 97 4.3-4.8 5003/220=74, 3.6/5087=71...(7) HA VAL 52 + H GLU 51 OK 65 65 100 100 4.9-5.3 3.0/221=94, 3.2/5050=63...(13) HA ASP 53 - H GLU 51 far 0 99 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 5054 from nnoeabs.peaks (4.94, 8.06, 129.13 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 32 + H GLU 51 OK 99 99 100 100 3.6-4.4 6061/217=81, 6063=79...(7) Violated in 0 structures by 0.00 A. Peak 5074 from nnoeabs.peaks (4.67, 8.06, 129.13 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: HA LYS 56 + H GLU 51 OK 99 99 100 100 3.8-4.4 5073/3.0=71, 6054/221=57...(16) HA PHE 57 - H GLU 51 far 0 92 0 - 7.4-7.7 Violated in 16 structures by 0.12 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 2.9-3.3 6067=97, 5045/220=75...(8) 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 4.1-4.8 5238=83, 5243/222=73...(15) H GLY 54 + H VAL 52 OK 86 87 100 99 3.8-4.5 986/6133=62, 232/227=49...(13) 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 64 65 100 98 2.5-3.9 2.2/4650=51, 4652=50...(13) QD PHE 57 + H VAL 52 OK 62 63 100 99 2.5-3.9 2.2/4652=55, 5104/4.0=48...(13) QD PHE 80 - H VAL 52 far 0 87 0 - 9.2-10.2 H LYS 78 - H VAL 52 far 0 93 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 5094 from nnoeabs.peaks (6.94, 9.38, 126.81 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.94: HZ PHE 57 + H VAL 52 OK 94 99 95 100 4.7-6.3 2.2/4652=94...(10) HZ PHE 80 - H VAL 52 far 0 96 0 - 8.3-10.1 Violated in 12 structures by 0.22 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 2.5-3.7 6054=97, 5073/222=72...(13) HA PHE 57 - H VAL 52 far 0 83 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 5112 from nnoeabs.peaks (1.54, 9.38, 126.81 ppm; 5.60 A): 1 out of 5 assignments used, quality = 0.89: HD2 LYS 56 + H VAL 52 OK 89 99 90 100 3.9-6.6 2615/6054=77...(11) HG3 ARG 27 - H VAL 52 far 0 81 0 - 6.8-7.7 QB ALA 71 - H VAL 52 far 0 85 0 - 6.8-7.5 HG LEU 30 - H VAL 52 far 0 100 0 - 7.1-7.4 HB3 LYS 26 - H VAL 52 far 0 81 0 - 9.4-10.6 Violated in 10 structures by 0.32 A. Peak 5113 from nnoeabs.peaks (0.72, 9.38, 126.81 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 79 + H VAL 52 OK 90 92 100 97 4.0-5.2 4666/4652=59...(10) QG1 VAL 50 + H VAL 52 OK 70 71 100 98 3.7-4.7 4.3/221=60, 4673/4650=49...(9) QD2 LEU 76 - H VAL 52 far 0 99 0 - 8.1-9.5 QG2 VAL 20 - H VAL 52 far 0 99 0 - 9.3-10.5 QG1 VAL 20 - H VAL 52 far 0 73 0 - 9.6-11.1 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 3.3-4.2 5131/4.0=92, 220/221=92...(13) 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 = 0.59: QD2 LEU 30 + H ASP 53 OK 59 95 100 62 2.8-3.1 4587/4.4=31, 2.1/4592=21...(5) QB ALA 75 - H ASP 53 far 0 95 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 5134 from nnoeabs.peaks (0.76, 9.15, 127.12 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.85: QD1 LEU 79 + H ASP 53 OK 77 78 100 99 3.9-5.0 5142/746=53, 5132/230=49...(12) QD1 LEU 30 + H ASP 53 OK 32 97 35 96 4.8-5.5 2.1/5133=80, 6033/228=62...(6) QD2 LEU 79 - H ASP 53 far 0 68 0 - 5.4-6.7 QD1 LEU 23 - H ASP 53 far 0 60 0 - 5.7-7.1 Violated in 5 structures by 0.04 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 97 100 100 98 4.0-5.8 6076/231=57, 5120/228=42...(8) HG LEU 30 + H ASP 53 OK 65 65 100 100 5.8-5.9 2.1/5133=100...(3) HD2 LYS 56 - H ASP 53 far 8 85 10 - 6.7-9.6 HB2 LYS 56 - H ASP 53 far 0 96 0 - 7.7-10.0 HB3 LYS 26 - H ASP 53 far 0 100 0 - 8.2-9.5 QB ALA 72 - H ASP 53 far 0 83 0 - 9.2-9.9 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 = 0.89: HG2 GLU 51 + H ASP 53 OK 79 99 95 84 4.3-6.5 5155/985=47, 226/227=36...(6) HG3 GLU 51 + H ASP 53 OK 48 99 60 80 4.5-8.0 5155/985=37, 226/227=32...(6) HB2 ARG 28 - H ASP 53 far 0 63 0 - 7.7-9.6 HB2 LYS 31 - H ASP 53 far 0 63 0 - 7.8-9.0 HG LEU 76 - H ASP 53 far 0 99 0 - 9.9-11.3 Violated in 5 structures by 0.13 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 4.0-4.8 5197=92, 986/985=87...(14) 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 = 0.97: HG2 GLU 51 + H GLY 54 OK 89 100 95 94 2.3-4.8 3.0/5158=34, 3.0/5156=32...(17) HG3 GLU 51 + H GLY 54 OK 70 100 75 94 2.6-6.4 3.0/5158=34, 3.0/5156=32...(19) HB2 LYS 31 - H GLY 54 far 0 76 0 - 8.0-9.3 HD3 LYS 78 - H GLY 54 far 0 68 0 - 9.1-11.5 HB2 ARG 28 - H GLY 54 far 0 76 0 - 9.8-11.7 Violated in 6 structures by 0.10 A. Peak 5156 from nnoeabs.peaks (1.69, 8.78, 103.19 ppm; 4.60 A): 1 out of 8 assignments used, quality = 0.44: HB3 GLU 51 + H GLY 54 OK 44 99 45 98 5.0-6.5 1.8/5158=81, 3.0/5155=48...(13) HB3 ARG 27 - H GLY 54 far 0 99 0 - 6.4-8.9 HB2 LEU 30 - H GLY 54 far 0 100 0 - 6.5-8.4 HB3 LYS 31 - H GLY 54 far 0 97 0 - 6.6-7.9 HD3 LYS 31 - H GLY 54 far 0 89 0 - 8.5-10.1 HG2 LYS 78 - H GLY 54 far 0 97 0 - 8.9-12.9 HG3 ARG 28 - H GLY 54 far 0 63 0 - 9.0-12.0 HD2 LYS 31 - H GLY 54 far 0 85 0 - 10.0-11.5 Violated in 20 structures by 1.11 A. Peak 5157 from nnoeabs.peaks (0.94, 8.78, 103.19 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 52 + H GLY 54 OK 98 99 100 99 4.2-4.4 231/985=81, 3.2/5095=55...(9) QG2 VAL 52 + H GLY 54 OK 98 100 100 98 4.6-5.1 4.3/985=61, 3.2/5095=55...(10) QD2 LEU 23 - H GLY 54 far 0 73 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 5158 from nnoeabs.peaks (1.99, 8.78, 103.19 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.55: HB2 GLU 51 + H GLY 54 OK 55 87 65 98 4.7-6.3 1.8/5156=76, 3.0/5155=47...(12) Violated in 20 structures by 0.92 A. Peak 5159 from nnoeabs.peaks (2.16, 8.78, 103.19 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 52 + H GLY 54 OK 99 100 100 99 4.9-5.7 4.4/985=68, 3.0/5095=67...(8) HG2 GLN 55 + H GLY 54 OK 86 99 90 96 4.1-6.6 754/986=86, 1.8/5194=41...(6) 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 = 0.59: HD2 LYS 56 + H GLN 55 OK 59 85 70 99 4.1-6.3 764/987=59, ~5173=40...(13) HB2 LYS 56 - H GLN 55 poor 19 96 20 - 6.0-6.8 HG3 ARG 27 - H GLN 55 far 0 100 0 - 6.9-8.7 HG LEU 30 - H GLN 55 far 0 65 0 - 9.1-9.9 QB ALA 71 - H GLN 55 far 0 99 0 - 9.4-10.3 QB ALA 72 - H GLN 55 far 0 83 0 - 10.0-10.8 Violated in 11 structures by 0.42 A. Peak 5168 from nnoeabs.peaks (0.94, 8.02, 121.22 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 52 + H GLN 55 OK 98 99 100 99 4.3-4.6 4.0/5198=63, 231/5143=53...(14) QG2 VAL 52 + H GLN 55 OK 60 100 60 100 4.0-5.4 4.0/5198=63...(15) QD2 LEU 23 - H GLN 55 far 0 73 0 - 6.8-8.7 Violated in 1 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 3.9-4.8 5866/5184=59...(14) QD1 LEU 30 - H GLN 55 far 0 90 0 - 7.1-7.8 Violated in 1 structures by 0.01 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 3.3-4.8 4.6/986=64, 3.0/5150=63...(11) HE3 LYS 56 + H GLN 55 OK 34 76 55 80 4.5-7.3 3.0/5167=57, 7.4/987=24...(7) HE2 LYS 56 - H GLN 55 far 7 65 10 - 5.1-8.0 HB3 PHE 57 - H GLN 55 far 0 92 0 - 7.5-8.9 Violated in 1 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 3.1-4.5 4.6/986=85, 3.0/5150=84...(11) Violated in 0 structures by 0.00 A. Peak 5179 from nnoeabs.peaks (4.25, 8.02, 121.22 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.99: HA VAL 52 + H GLN 55 OK 89 89 100 100 4.3-5.2 3.0/5198=81, 3.6/5143=50...(14) HA ASP 53 + H GLN 55 OK 88 89 100 99 4.2-4.5 3.6/986=74, 5150=70...(9) HA LEU 30 - H GLN 55 far 0 60 0 - 6.8-7.8 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 3 assignments used, quality = 0.96: QE PHE 57 + H GLN 55 OK 96 97 100 100 3.5-4.8 5189/753=59...(13) H LYS 78 - H GLN 55 far 0 100 0 - 9.9-11.0 QD PHE 80 - H GLN 55 far 0 100 0 - 9.9-10.8 Violated in 2 structures by 0.05 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 4.0-4.8 5143=97, 985/986=85...(14) HE ARG 27 - H GLN 55 far 0 57 0 - 6.6-10.2 H VAL 50 - H GLN 55 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 5198 from nnoeabs.peaks (9.39, 8.02, 121.22 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.96: H VAL 52 + H GLN 55 OK 96 97 100 99 3.3-3.9 6133=88, 222/5200=41...(14) Violated in 17 structures by 0.14 A. Peak 5200 from nnoeabs.peaks (5.29, 8.02, 121.22 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.87: HA GLU 51 + H GLN 55 OK 87 100 90 97 4.2-5.4 222/6133=75, 5232/987=39...(10) Violated in 20 structures by 0.48 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 4.5-6.0 2.1/5203=100, ~5204=90...(6) HB2 LYS 56 - HE21 GLN 55 far 0 92 0 - 9.6-10.5 Violated in 1 structures by 0.01 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 1.8-3.4 5873=71, 5204/1.7=58...(8) QD1 LEU 23 - HE21 GLN 55 far 0 100 0 - 6.9-8.8 QD1 LEU 30 - HE21 GLN 55 far 0 90 0 - 7.7-10.5 Violated in 1 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 1.9-3.6 5203/1.7=78, 5869=75...(8) QD1 LEU 23 - HE22 GLN 55 far 0 96 0 - 6.1-8.9 QD1 LEU 30 - HE22 GLN 55 far 0 99 0 - 7.3-10.1 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 2.0-5.0 5208/1.7=85, 5145=84...(7) HE3 LYS 56 - HE22 GLN 55 far 0 76 0 - 8.0-10.7 HB3 PHE 57 - HE22 GLN 55 far 0 92 0 - 8.0-10.2 HE2 LYS 56 - HE22 GLN 55 far 0 65 0 - 8.6-11.0 Violated in 1 structures by 0.00 A. Peak 5206 from nnoeabs.peaks (2.91, 7.54, 111.81 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.90: HB2 ASP 53 + HE22 GLN 55 OK 90 90 100 100 2.0-4.7 1.8/5205=77, 5148=71...(8) HB3 PHE 80 - HE22 GLN 55 far 0 100 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 5207 from nnoeabs.peaks (3.11, 7.54, 111.81 ppm; 6.01 A): 2 out of 2 assignments used, quality = 0.83: HE3 LYS 78 + HE22 GLN 55 OK 73 87 95 88 3.6-7.9 5210/1.7=66...(4) HE2 LYS 78 + HE22 GLN 55 OK 37 89 45 93 3.7-8.1 ~5210=61, ~5832=60...(4) Violated in 7 structures by 0.07 A. Peak 5208 from nnoeabs.peaks (2.78, 6.80, 111.81 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: HB3 ASP 53 + HE21 GLN 55 OK 90 100 90 100 1.9-6.0 1.8/5209=75, 5205/1.7=72...(9) HE3 LYS 56 - HE21 GLN 55 far 0 63 0 - 8.6-11.8 HB3 PHE 57 - HE21 GLN 55 far 0 83 0 - 9.4-10.5 Violated in 7 structures by 0.24 A. Peak 5209 from nnoeabs.peaks (2.89, 6.80, 111.81 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 53 + HE21 GLN 55 OK 99 99 100 100 1.9-5.6 1.8/5208=83, 5148/1.7=72...(10) HB3 PHE 80 - HE21 GLN 55 far 0 85 0 - 9.8-11.1 Violated in 6 structures by 0.12 A. Peak 5210 from nnoeabs.peaks (3.10, 6.80, 111.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.86: HE3 LYS 78 + HE21 GLN 55 OK 80 99 90 90 2.4-6.6 5832=68, 5849/5203=31...(5) HE2 LYS 78 + HE21 GLN 55 OK 30 99 35 87 2.0-6.9 1.8/5832=56...(5) Violated in 7 structures by 0.10 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 3.7-4.4 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 4.3-5.0 6054/3.0=93, 5198/987=88...(8) 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 2.3-2.7 5028=93, 2491/5248=41...(17) H ASP 53 - H PHE 57 far 0 89 0 - 8.4-9.2 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 4.1-4.8 222/5243=80...(15) Violated in 7 structures by 0.03 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 3.3-3.6 5084=54, 5073/3991=54...(18) 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 3.9-4.4 211/5237=82, 3.7/4935=55...(11) 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 4.6-4.9 3.0/989=85, 5026/5237=83...(13) 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 4.5-4.8 3.0/5243=96...(9) H MET 11 - H ASN 18 far 0 32 0 - 6.8-12.0 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 8 assignments used, quality = 0.59: QG2 VAL 52 + H PHE 57 OK 59 60 100 99 4.0-5.2 4671/773=62...(12) QD2 LEU 23 - H PHE 57 far 10 100 10 - 5.1-6.6 QD1 LEU 76 - H ASN 18 far 0 26 0 - 5.9-8.3 QD1 LEU 87 - H ASN 18 far 0 43 0 - 6.7-21.2 HB3 LEU 30 - H PHE 57 far 0 96 0 - 7.1-9.1 QD2 LEU 23 - H ASN 18 far 0 55 0 - 8.7-10.5 HD3 LYS 26 - H ASN 18 far 0 49 0 - 8.8-11.0 QD1 LEU 76 - H PHE 57 far 0 60 0 - 9.2-10.4 Violated in 12 structures by 0.21 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 2.4-3.1 5041=81, 4673/773=60...(20) QG2 VAL 20 - H ASN 18 far 0 41 0 - 6.2-7.8 QD1 LEU 79 - H PHE 57 far 0 68 0 - 6.6-8.0 QD2 LEU 76 - H ASN 18 far 0 54 0 - 7.2-9.6 QG2 VAL 20 - H PHE 57 far 0 85 0 - 8.4-9.6 QD2 LEU 76 - H PHE 57 far 0 100 0 - 9.2-10.3 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 4.2-4.6 2.1/5248=100...(14) Violated in 0 structures by 0.00 A. Peak 5250 from nnoeabs.peaks (1.80, 8.80, 121.50 ppm; 4.35 A): 0 out of 10 assignments used, quality = 0.00: HG2 GLU 51 - H PHE 57 far 5 100 5 - 5.0-7.1 HG3 GLU 51 - H PHE 57 far 5 100 5 - 5.0-6.5 QB ALA 74 - H PHE 57 far 3 63 5 - 5.1-6.1 HB3 GLU 33 - H PHE 57 far 0 97 0 - 7.0-9.5 HB2 MET 48 - H PHE 57 far 0 97 0 - 8.0-8.7 HG LEU 76 - H ASN 18 far 0 54 0 - 9.3-11.9 HG LEU 76 - H PHE 57 far 0 100 0 - 9.4-10.3 HD3 LYS 78 - H PHE 57 far 0 83 0 - 9.4-10.9 HB2 LYS 31 - H PHE 57 far 0 89 0 - 9.4-10.0 HB2 LYS 65 - H ASN 18 far 0 44 0 - 9.6-12.2 Violated in 20 structures by 0.43 A. Peak 5251 from nnoeabs.peaks (1.93, 8.80, 121.50 ppm; 4.25 A): 1 out of 9 assignments used, quality = 0.99: HG3 GLU 49 + H PHE 57 OK 99 99 100 100 2.3-4.0 1.8/5252=70, 215/5237=65...(15) HB3 GLU 22 - H ASN 18 poor 17 51 65 51 3.4-7.8 6124/4.6=31, 6124/4.6=15...(5) HB2 GLN 58 - H PHE 57 far 0 63 0 - 5.6-6.2 HB VAL 20 - H ASN 18 far 0 54 0 - 5.7-7.1 HG2 PRO 19 - H ASN 18 far 0 29 0 - 6.4-7.0 HB2 GLU 33 - H PHE 57 far 0 97 0 - 7.3-9.7 QE MET 48 - H PHE 57 far 0 100 0 - 8.1-8.9 HD2 LYS 78 - H PHE 57 far 0 96 0 - 8.6-11.2 HB2 LEU 76 - H ASN 18 far 0 48 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 5252 from nnoeabs.peaks (2.03, 8.80, 121.50 ppm; 3.89 A): 1 out of 9 assignments used, quality = 0.93: HG2 GLU 49 + H PHE 57 OK 93 93 100 99 2.5-3.8 4935=58, 1.8/5251=56...(16) QE MET 21 - H ASN 18 poor 20 31 100 64 1.9-3.8 6155=15, 4442/4.9=15...(10) HB3 GLU 49 - H PHE 57 far 5 96 5 - 4.8-5.8 HB2 MET 21 - H ASN 18 far 0 28 0 - 4.9-6.7 HG3 GLN 55 - H PHE 57 far 0 99 0 - 5.7-8.4 HB2 GLN 55 - H PHE 57 far 0 99 0 - 5.9-7.7 HA ALA 75 - H PHE 57 far 0 78 0 - 6.0-6.7 HB2 LEU 23 - H ASN 18 far 0 47 0 - 8.1-10.8 HB2 LEU 23 - H PHE 57 far 0 93 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 5265 from nnoeabs.peaks (1.78, 8.64, 119.55 ppm; 4.10 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 74 + H GLN 58 OK 99 99 100 100 3.7-4.7 5735=93, 5721/259=56...(8) HG3 GLU 37 - H VAL 47 far 7 44 15 - 4.8-6.8 HB2 MET 48 - H VAL 47 far 0 41 0 - 5.5-6.7 HB2 LYS 91 - H GLN 58 far 0 97 0 - 6.6-32.6 HB2 MET 48 - H GLN 58 far 0 97 0 - 7.9-8.7 HG3 GLU 51 - H GLN 58 far 0 68 0 - 8.6-10.4 HB2 LYS 91 - H VAL 47 far 0 42 0 - 8.7-42.4 HG2 GLU 51 - H GLN 58 far 0 71 0 - 8.8-11.2 HB2 LEU 73 - H GLN 58 far 0 60 0 - 9.6-11.4 QE MET 11 - H VAL 47 far 0 38 0 - 9.7-19.1 Violated in 16 structures by 0.16 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 3.9-4.6 5639/3.0=84, 5315/263=72...(15) HG LEU 34 + H VAL 47 OK 43 43 100 99 4.6-5.5 4752/4769=78...(5) HB2 LYS 56 - H GLN 58 far 12 78 15 - 5.7-7.1 HG2 GLU 37 - H VAL 47 far 5 31 15 - 5.2-6.9 HD3 LYS 64 - H VAL 47 far 2 45 5 - 5.0-8.8 HB2 ARG 45 - H VAL 47 far 0 38 0 - 5.7-7.9 HB3 LYS 44 - H VAL 47 far 0 34 0 - 6.5-10.5 QB ALA 71 - H VAL 47 far 0 45 0 - 6.9-7.6 HD2 LYS 56 - H GLN 58 far 0 98 0 - 7.8-8.6 QB ALA 72 - H GLN 58 far 0 57 0 - 8.0-8.4 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 3 assignments used, quality = 1.00: QG1 VAL 50 + H GLN 58 OK 100 100 100 100 4.7-5.1 5016/259=86, 5015/260=86...(9) HG3 LYS 64 + H VAL 47 OK 43 44 100 97 5.1-6.3 4677/4687=68...(5) QG1 VAL 50 - H VAL 47 far 0 45 0 - 10.0-10.4 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 2.9-3.6 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 4.3-4.6 4946/3.0=94, 5336/263=73...(17) HA GLU 49 - H VAL 47 far 0 42 0 - 8.3-8.8 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 5.1-5.8 5294/503=86, 3.0/4938=81...(17) Violated in 7 structures by 0.05 A. Peak 5301 from nnoeabs.peaks (5.69, 6.56, 111.23 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.79: HA GLU 49 + HE22 GLN 58 OK 79 83 95 100 6.4-7.2 3.0/5314=97, 5300/1.7=88...(16) Violated in 20 structures by 0.55 A. Peak 5302 from nnoeabs.peaks (2.03, 8.21, 111.23 ppm; 3.82 A): 2 out of 2 assignments used, quality = 0.99: HB3 GLU 49 + HE21 GLN 58 OK 96 96 100 100 2.9-3.8 4938=52, 1.8/4934=47...(24) HG2 GLU 49 + HE21 GLN 58 OK 70 93 75 100 3.7-6.4 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 - 5.8-8.7 QB ALA 71 - HE21 GLN 58 far 0 99 0 - 5.8-6.9 HD2 LYS 56 - HE21 GLN 58 far 0 85 0 - 7.1-10.9 HG LEU 34 - HE21 GLN 58 far 0 100 0 - 7.5-9.3 Violated in 20 structures by 1.01 A. Peak 5304 from nnoeabs.peaks (1.37, 8.21, 111.23 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.40: HB3 LYS 56 + HE21 GLN 58 OK 40 97 45 91 4.8-7.9 5277/502=46...(6) HG2 LYS 91 - HE21 GLN 58 far 0 89 0 - 6.5-38.6 QB ALA 67 - HE21 GLN 58 far 0 100 0 - 6.8-9.0 HD3 LYS 56 - HE21 GLN 58 far 0 71 0 - 7.2-10.4 HG3 LYS 91 - HE21 GLN 58 far 0 89 0 - 8.2-40.0 QB ALA 89 - HE21 GLN 58 far 0 96 0 - 9.8-33.2 Violated in 20 structures by 1.17 A. Peak 5305 from nnoeabs.peaks (1.16, 8.21, 111.23 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.92: HG12 ILE 35 + HE21 GLN 58 OK 92 92 100 100 2.8-4.9 2.1/5307=88, 5310/1.7=70...(28) HG2 ARG 45 - HE21 GLN 58 far 0 92 0 - 9.5-14.5 Violated in 12 structures by 0.23 A. Peak 5306 from nnoeabs.peaks (0.83, 8.21, 111.23 ppm; 3.71 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 35 + HE21 GLN 58 OK 100 100 100 100 2.0-2.8 2148/5307=64...(29) QG1 VAL 47 + HE21 GLN 58 OK 72 99 75 97 1.9-4.9 4837/5307=49...(13) QG2 VAL 47 - HE21 GLN 58 far 5 96 5 - 4.4-7.3 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 2.8-3.7 4718=87, 5312/1.7=70...(31) Violated in 3 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: QB ALA 71 - HE22 GLN 58 far 0 100 0 - 7.2-7.7 HB2 LYS 56 - HE22 GLN 58 far 0 89 0 - 7.2-9.1 HG LEU 34 - HE22 GLN 58 far 0 100 0 - 8.0-9.6 HD2 LYS 56 - HE22 GLN 58 far 0 93 0 - 8.5-11.0 Violated in 20 structures by 1.44 A. Peak 5309 from nnoeabs.peaks (1.37, 6.56, 111.23 ppm; 4.71 A): 0 out of 6 assignments used, quality = 0.00: HB3 LYS 56 - HE22 GLN 58 far 0 100 0 - 6.3-8.5 HG2 LYS 91 - HE22 GLN 58 far 0 78 0 - 6.4-39.6 HG3 LYS 91 - HE22 GLN 58 far 0 78 0 - 8.0-41.1 QB ALA 67 - HE22 GLN 58 far 0 100 0 - 8.1-9.5 HD3 LYS 56 - HE22 GLN 58 far 0 83 0 - 8.4-10.6 QB ALA 89 - HE22 GLN 58 far 0 89 0 - 9.9-34.2 Violated in 20 structures by 1.80 A. Peak 5310 from nnoeabs.peaks (1.15, 6.56, 111.23 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.93: HG12 ILE 35 + HE22 GLN 58 OK 93 97 95 100 3.0-5.7 2.1/5312=91, 5305/1.7=85...(25) Violated in 13 structures by 0.35 A. Peak 5311 from nnoeabs.peaks (0.81, 6.56, 111.23 ppm; 3.70 A): 2 out of 3 assignments used, quality = 1.00: QG2 ILE 35 + HE22 GLN 58 OK 97 97 100 100 2.2-2.7 4709=66, 2148/5312=59...(25) QG1 VAL 47 + HE22 GLN 58 OK 90 98 95 96 3.0-4.7 4837/5312=46...(12) QG2 VAL 47 - HE22 GLN 58 far 0 63 0 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 5312 from nnoeabs.peaks (0.65, 6.56, 111.23 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HE22 GLN 58 OK 99 99 100 100 3.6-4.5 4721=83, 5307/1.7=78...(26) Violated in 19 structures by 0.42 A. Peak 5313 from nnoeabs.peaks (1.24, 6.56, 111.23 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.98: HG13 ILE 35 + HE22 GLN 58 OK 98 98 100 100 2.9-5.3 2.1/5312=99, 1.8/5310=95...(28) QD1 LEU 34 - HE22 GLN 58 far 0 78 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 5314 from nnoeabs.peaks (2.00, 6.56, 111.23 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.92: HB3 GLU 49 + HE22 GLN 58 OK 92 92 100 100 4.4-5.1 4938/1.7=62...(23) HG2 GLU 49 - HE22 GLN 58 far 0 95 0 - 5.3-7.4 HB2 LEU 34 - HE22 GLN 58 far 0 99 0 - 9.2-10.6 Violated in 20 structures by 0.44 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 2.9-3.3 5623=76, 2.1/5318=44...(23) QB ALA 72 - H GLY 59 far 0 57 0 - 7.8-8.2 HB2 ARG 45 - H GLY 59 far 0 93 0 - 8.7-11.8 HG LEU 34 - H GLY 59 far 0 99 0 - 8.8-9.7 HB2 LYS 56 - H GLY 59 far 0 78 0 - 9.1-9.8 Violated in 9 structures by 0.04 A. Peak 5316 from nnoeabs.peaks (1.35, 8.84, 107.36 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.69: QB ALA 67 + H GLY 59 OK 69 73 100 95 4.3-5.2 5493/5337=56...(11) HG2 LYS 91 - H GLY 59 far 5 100 5 - 5.2-37.0 QB ALA 89 - H GLY 59 far 0 98 0 - 5.8-32.6 HG3 LYS 91 - H GLY 59 far 0 100 0 - 6.6-38.5 HB VAL 50 - H GLY 59 far 0 78 0 - 7.5-8.1 HG2 LYS 68 - H GLY 59 far 0 81 0 - 7.7-8.9 HG3 ARG 45 - H GLY 59 far 0 60 0 - 8.5-10.7 Violated in 8 structures by 0.09 A. Peak 5317 from nnoeabs.peaks (0.83, 8.84, 107.36 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.93: QG1 VAL 47 + H GLY 59 OK 93 95 100 99 2.2-2.8 201/5337=54, 3.2/5335=38...(20) QG2 VAL 47 - H GLY 59 far 5 99 5 - 4.3-5.0 QG2 ILE 35 - H GLY 59 far 0 97 0 - 5.8-6.4 QD2 LEU 73 - H GLY 59 far 0 100 0 - 7.5-10.3 QD2 LEU 87 - H GLY 59 far 0 98 0 - 9.0-26.0 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 4.2-4.6 2.1/5315=88, 5626=79...(11) HA ALA 72 - H GLY 59 far 0 99 0 - 8.5-8.9 Violated in 20 structures by 0.36 A. Peak 5319 from nnoeabs.peaks (1.77, 8.84, 107.36 ppm; 4.24 A): 2 out of 5 assignments used, quality = 0.65: HB3 MET 48 + H GLY 59 OK 54 92 60 98 4.5-6.0 4898/5315=67...(9) HB2 MET 48 + H GLY 59 OK 24 65 40 93 4.6-6.0 4.0/5337=60, 1.8/4910=41...(10) HB2 LYS 91 - H GLY 59 far 3 68 5 - 4.8-36.0 QB ALA 74 - H GLY 59 far 0 98 0 - 5.7-6.2 QE MET 11 - H GLY 59 far 0 100 0 - 8.9-18.9 Violated in 20 structures by 0.36 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 3.9-4.2 199/5337=76, 3.2/5317=74...(9) 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 3.9-4.3 4946/264=68...(10) Violated in 20 structures by 0.25 A. Peak 5337 from nnoeabs.peaks (9.23, 8.84, 107.36 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.99: H MET 48 + H GLY 59 OK 99 100 100 100 2.9-3.6 4903=92, 201/5317=51...(15) Violated in 8 structures by 0.03 A. Peak 5338 from nnoeabs.peaks (8.14, 8.84, 107.36 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.94: H ALA 71 + H GLY 59 OK 94 99 95 100 4.7-5.6 850/5315=89, 5621=87...(14) H ALA 89 - H GLY 59 far 0 63 0 - 8.9-38.2 Violated in 20 structures by 0.57 A. Peak 5339 from nnoeabs.peaks (7.34, 8.31, 123.52 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 70 + H ALA 60 OK 97 97 100 99 2.9-4.4 2.5/5354=75, 2.5/5355=75...(8) H ALA 75 - H ALA 60 far 0 83 0 - 9.3-10.5 Violated in 3 structures by 0.03 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 4.4-4.8 5351/3.0=90, 5350/787=88...(15) Violated in 1 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 2.9-4.6 5487/3.0=63...(12) Violated in 5 structures by 0.07 A. Peak 5354 from nnoeabs.peaks (3.33, 8.31, 123.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: HB3 TYR 70 + H ALA 60 OK 98 98 100 99 2.0-3.7 1.8/5355=72, 2.5/5339=54...(10) Violated in 1 structures by 0.00 A. Peak 5355 from nnoeabs.peaks (2.99, 8.31, 123.52 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.97: HB2 TYR 70 + H ALA 60 OK 97 97 100 99 2.0-3.7 1.8/5354=75, 2.5/5339=55...(10) HE3 LYS 91 - H ALA 60 far 0 60 0 - 7.0-40.3 HE2 LYS 91 - H ALA 60 far 0 60 0 - 8.6-39.3 Violated in 2 structures by 0.00 A. Peak 5356 from nnoeabs.peaks (1.53, 8.31, 123.52 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 71 + H ALA 60 OK 98 98 100 100 4.2-5.8 5315/271=77, 5322/272=77...(8) HB2 ARG 45 - H ALA 60 far 0 83 0 - 6.6-10.3 HB3 LEU 87 - H ALA 60 far 0 100 0 - 8.2-35.2 Violated in 11 structures by 0.17 A. Peak 5357 from nnoeabs.peaks (0.83, 8.31, 123.52 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.98: QG1 VAL 47 + H ALA 60 OK 94 95 100 100 3.8-5.1 5317/271=54, 3.2/5352=49...(18) QG2 VAL 47 + H ALA 60 OK 69 99 70 100 4.2-5.5 5369/787=53, 3.2/5352=49...(17) QD2 LEU 73 - H ALA 60 far 0 100 0 - 5.8-9.8 QD2 LEU 87 - H ALA 60 far 0 98 0 - 6.3-26.7 QG2 ILE 35 - H ALA 60 far 0 97 0 - 8.3-9.8 Violated in 10 structures by 0.09 A. Peak 5371 from nnoeabs.peaks (1.37, 8.53, 103.24 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 67 + H GLY 61 OK 100 100 100 100 2.3-3.1 5492=87, 6046/275=52...(17) QB ALA 89 - H GLY 61 far 0 89 0 - 6.4-36.1 QB ALA 69 - H GLY 61 far 0 96 0 - 6.5-7.7 HG2 LYS 44 - H GLY 61 far 0 100 0 - 7.7-11.3 HG2 LYS 68 - H GLY 61 far 0 100 0 - 7.9-10.6 HB2 LYS 64 - H GLY 61 far 0 97 0 - 8.2-9.3 HG2 LYS 91 - H GLY 61 far 0 78 0 - 8.5-40.5 HG3 LYS 91 - H GLY 61 far 0 78 0 - 9.1-42.0 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 3.9-4.3 5378/2.9=75, 5379/2.9=68...(12) HG12 ILE 35 - H GLY 61 far 0 96 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 5373 from nnoeabs.peaks (0.84, 8.53, 103.24 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 47 + H GLY 61 OK 97 100 100 97 3.8-4.8 3.2/5376=61...(6) QG1 VAL 47 + H GLY 61 OK 71 87 85 96 5.0-5.8 3.2/5376=61, 201/4902=44...(6) QD2 LEU 73 - H GLY 61 far 0 100 0 - 7.7-11.3 QD2 LEU 87 - H GLY 61 far 0 100 0 - 8.9-28.4 QG2 ILE 35 - H GLY 61 far 0 90 0 - 9.3-10.5 Violated in 1 structures by 0.00 A. Peak 5374 from nnoeabs.peaks (2.57, 8.53, 103.24 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.88: HB2 PHE 46 + H GLY 61 OK 69 95 90 81 4.2-5.9 1.8/6194=56, 4821/5371=55 HB3 PHE 46 + H GLY 61 OK 62 73 100 84 3.1-4.5 6194=44, 6084/5371=40...(6) HB2 ASP 43 - H GLY 61 far 0 100 0 - 8.6-12.3 HB3 ASP 88 - H GLY 61 far 0 97 0 - 9.6-40.3 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 2.5-3.7 5490=99, 2.1/5371=96...(17) 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 3.7-4.7 5351/275=64...(9) Violated in 2 structures by 0.01 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 3.6-4.6 2.9/5371=100, 5491=98...(12) Violated in 0 structures by 0.00 A. Peak 5382 from nnoeabs.peaks (7.54, 8.53, 103.24 ppm; 6.20 A): 2 out of 4 assignments used, quality = 0.84: H ASN 63 + H GLY 61 OK 78 78 100 100 2.8-5.0 5396/2.9=76, 5405=74...(9) H ALA 69 + H GLY 61 OK 24 76 35 91 6.4-7.8 1053/5490=65...(3) H SER 36 - H GLY 61 far 0 87 0 - 7.6-8.9 H LYS 44 - H GLY 61 far 0 63 0 - 8.7-10.6 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 2 assignments used, quality = 1.00: QG1 VAL 66 + H SER 62 OK 100 100 100 100 1.9-4.6 5378/3.6=83, 5379/3.6=83...(7) HG12 ILE 35 - H SER 62 far 0 76 0 - 9.5-14.5 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 = 1.00: HB3 PHE 46 + H ASN 63 OK 100 100 100 100 2.5-5.3 2.4/5403=89...(8) HG2 MET 48 - H ASN 63 far 0 76 0 - 6.7-7.8 HB2 ASP 43 - H ASN 63 far 0 65 0 - 8.3-12.3 Violated in 1 structures by 0.02 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 2.0-2.9 5479=75, 2.1/5394=57...(13) HB3 GLU 37 - H ASN 63 far 0 92 0 - 7.7-9.9 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 6 assignments used, quality = 0.98: QB ALA 67 + H ASN 63 OK 98 100 100 98 3.5-4.4 5507/5395=53...(11) HB2 LYS 64 - H ASN 63 far 0 97 0 - 6.2-7.1 QB ALA 69 - H ASN 63 far 0 96 0 - 6.4-7.3 HG2 LYS 44 - H ASN 63 far 0 100 0 - 6.5-12.8 QB ALA 89 - H ASN 63 far 0 89 0 - 7.6-37.7 HG2 LYS 68 - H ASN 63 far 0 100 0 - 8.2-10.5 Violated in 2 structures by 0.01 A. Peak 5394 from nnoeabs.peaks (1.12, 7.52, 112.61 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 66 + H ASN 63 OK 99 100 100 99 3.4-3.8 2.1/5392=72, 2.1/5395=64...(15) HG12 ILE 35 - H ASN 63 far 0 76 0 - 9.8-13.4 Violated in 17 structures by 0.13 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 1.9-3.9 5468=77, 2.1/5392=75...(14) QD2 LEU 34 - H ASN 63 far 0 97 0 - 8.4-10.3 Violated in 1 structures by 0.02 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 3.1-5.1 5384=69, 3.6/280=58...(9) HA3 GLY 59 - H ASN 63 far 0 76 0 - 8.9-10.8 Violated in 8 structures by 0.15 A. Peak 5398 from nnoeabs.peaks (1.83, 7.58, 115.05 ppm; 5.19 A): 1 out of 3 assignments used, quality = 0.86: HB VAL 66 + HD21 ASN 63 OK 86 96 90 100 3.9-7.1 2.1/5399=99, 5400/1.7=88...(7) HB2 LYS 44 - HD21 ASN 63 lone 2 90 40 5 4.8-14.9 2051/4.4=3 HB2 GLU 37 - HD21 ASN 63 far 0 92 0 - 9.6-13.1 Violated in 6 structures by 0.23 A. Peak 5399 from nnoeabs.peaks (1.05, 7.58, 115.05 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.87: QG2 VAL 66 + HD21 ASN 63 OK 87 99 90 98 1.9-5.2 5401/1.7=81, ~5400=34...(9) QD2 LEU 34 - HD21 ASN 63 far 0 97 0 - 9.3-11.9 Violated in 3 structures by 0.16 A. Peak 5400 from nnoeabs.peaks (1.82, 6.76, 115.05 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.67: HB VAL 66 + HD22 ASN 63 OK 67 78 85 100 4.0-6.0 2.1/5401=96, 2.1/5402=68...(7) HB2 LYS 44 - HD22 ASN 63 far 0 99 0 - 5.9-14.9 HB2 MET 48 - HD22 ASN 63 far 0 65 0 - 9.6-13.5 Violated in 10 structures by 0.29 A. Peak 5401 from nnoeabs.peaks (1.05, 6.76, 115.05 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 66 + HD22 ASN 63 OK 98 99 100 99 1.9-3.9 5470=85, 5399/1.7=63...(9) QD2 LEU 34 - HD22 ASN 63 far 0 97 0 - 9.8-12.5 Violated in 2 structures by 0.05 A. Peak 5402 from nnoeabs.peaks (1.12, 6.76, 115.05 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.90: QG1 VAL 66 + HD22 ASN 63 OK 90 100 90 100 4.5-6.4 2.1/5401=99, 2.1/5400=81...(8) Violated in 10 structures by 0.26 A. Peak 5403 from nnoeabs.peaks (7.03, 7.52, 112.61 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.85: QD PHE 46 + H ASN 63 OK 85 90 100 94 3.6-4.3 5406/2.9=60, 2.4/5391=47...(7) HE ARG 45 - H ASN 63 far 0 87 0 - 6.6-11.5 HD2 HIS 10 - H ASN 63 far 0 65 0 - 7.0-15.3 Violated in 11 structures by 0.07 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 2.8-5.0 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 3.2-5.8 4.4/461=75, 286/3.5=73...(4) H VAL 66 + HD21 ASN 63 OK 85 90 95 99 2.1-6.7 824/5399=81, 5476/1.7=74...(7) Violated in 1 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 2.3-5.2 824/5470=86, 5476=75...(9) H LYS 64 + HD22 ASN 63 OK 35 85 45 91 4.1-6.2 286/3.5=59, 4.6/800=46...(4) Violated in 3 structures by 0.01 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 94 100 100 95 3.8-5.6 4632/3.6=75, 5442/4.8=43...(7) QE PHE 46 + H LYS 64 OK 84 85 100 99 2.9-4.7 4631/3.6=67, ~5415=55...(12) QD TYR 70 - H LYS 64 far 0 99 0 - 8.6-9.3 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 3 assignments used, quality = 0.74: H ASN 63 + H LYS 65 OK 74 78 95 100 4.5-5.9 2.9/5452=65...(7) H ALA 69 - H LYS 65 far 0 76 0 - 6.0-6.5 H LYS 44 - H LYS 65 far 0 63 0 - 9.4-15.9 Violated in 4 structures by 0.07 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 4.3-4.9 3.0/5410=74, 3.6/996=74...(8) Violated in 0 structures by 0.00 A. Peak 5453 from nnoeabs.peaks (1.05, 7.85, 119.36 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 66 + H LYS 65 OK 93 93 100 99 4.1-4.3 3007/300=75, 5467=70...(9) QD2 LEU 34 - H LYS 65 far 0 100 0 - 7.6-9.1 QG2 THR 38 - H LYS 65 far 0 73 0 - 8.5-12.3 Violated in 16 structures by 0.06 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 2.3-5.2 5470/824=91, 5413=67...(9) QE TYR 70 - H ASP 88 poor 13 45 30 - 4.9-30.3 QE TYR 70 - H VAL 66 far 0 76 0 - 6.2-6.5 HE21 GLN 55 - H ASP 88 far 0 53 0 - 9.3-24.8 Violated in 1 structures by 0.01 A. Peak 5477 from nnoeabs.peaks (7.55, 8.26, 120.89 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.87: H ASN 63 + H VAL 66 OK 65 65 100 99 3.1-4.7 5468/824=67, 5392/823=55...(12) H ALA 69 + H VAL 66 OK 62 63 100 98 4.7-4.9 1055/3.0=47, 4.6/1049=43...(11) H LYS 44 - H VAL 66 far 0 76 0 - 9.2-15.3 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 3.6-4.6 5371/828=91, 5490/2.9=78...(12) 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 2.8-5.4 1.8/5516=99...(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 4 assignments used, quality = 0.71: HB2 LYS 68 + H ALA 67 OK 71 71 100 100 4.6-4.9 4.0/315=86, 4.3/1054=70...(9) HD2 LYS 65 - H ALA 67 far 10 100 10 - 6.0-8.5 HD3 LYS 65 - H ALA 67 far 5 100 5 - 5.9-8.5 HB2 LEU 12 - H ALA 67 far 0 81 0 - 9.4-14.7 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 3.5-4.3 6084/2.9=79, ~4821=59...(7) HG2 MET 48 + H ALA 67 OK 63 63 100 100 4.3-5.0 5537/315=66, ~5505=65...(14) Violated in 0 structures by 0.00 A. Peak 5516 from nnoeabs.peaks (4.09, 7.41, 121.32 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.96: HA3 GLY 61 + H ALA 67 OK 96 96 100 100 2.4-5.5 5379/4043=70...(13) HA2 GLY 59 - H ALA 67 far 0 63 0 - 6.7-7.4 Violated in 3 structures by 0.12 A. Peak 5533 from nnoeabs.peaks (1.77, 7.98, 115.46 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.97: HB3 MET 48 + H LYS 68 OK 92 92 100 100 3.2-4.8 5540/3.0=65, 3.0/5537=65...(15) HB2 MET 48 + H LYS 68 OK 65 65 100 100 3.2-4.9 3.0/5537=65, 3.0/5536=55...(17) HB2 LYS 65 - H LYS 68 far 0 81 0 - 5.4-5.8 QE MET 11 - H LYS 68 far 0 100 0 - 6.6-13.8 QB ALA 74 - H LYS 68 far 0 98 0 - 8.7-9.6 HG3 GLU 37 - H LYS 68 far 0 81 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 5534 from nnoeabs.peaks (1.82, 7.98, 115.46 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.86: HB VAL 66 + H LYS 68 OK 86 89 100 97 4.7-5.2 4041/315=67...(6) HB2 GLU 37 - H LYS 68 far 0 97 0 - 8.8-11.3 HB2 GLU 49 - H LYS 68 far 0 83 0 - 9.3-9.9 HB2 LYS 44 - H LYS 68 far 0 97 0 - 9.8-14.6 Violated in 20 structures by 0.64 A. Peak 5535 from nnoeabs.peaks (1.93, 7.98, 115.46 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: QE MET 48 + H LYS 68 OK 100 100 100 100 4.2-4.7 4922=88, 4886/3.0=63...(18) HB VAL 20 - H LYS 68 far 0 100 0 - 6.7-8.0 HG2 PRO 19 - H LYS 68 far 0 65 0 - 6.9-8.6 HB VAL 47 - H LYS 68 far 0 100 0 - 8.5-9.0 Violated in 20 structures by 0.16 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 3.2-4.0 1.8/5537=91, 4917=85...(19) 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 2.5-3.0 4915=80, 1.8/5536=59...(26) HB3 PHE 46 - H LYS 68 far 0 98 0 - 5.0-6.2 HB2 TYR 32 - H LYS 68 far 0 63 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 5542 from nnoeabs.peaks (0.73, 7.98, 115.46 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + H LYS 68 OK 100 100 100 100 4.0-4.8 6203/1000=63...(14) HG3 LYS 64 - H LYS 68 far 7 68 10 - 4.3-6.4 QG1 VAL 20 - H LYS 68 far 0 93 0 - 5.6-6.5 QD1 LEU 12 - H LYS 68 far 0 93 0 - 9.4-12.9 Violated in 18 structures by 0.14 A. Peak 5578 from nnoeabs.peaks (1.82, 7.52, 119.82 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.84: HB VAL 66 + H ALA 69 OK 78 78 100 100 5.2-5.4 3.0/1055=89...(11) HB2 MET 48 + H ALA 69 OK 26 65 45 89 4.7-6.6 3.0/4914=51, 4878/3.6=48...(9) Violated in 5 structures by 0.02 A. Peak 5579 from nnoeabs.peaks (1.96, 7.52, 119.82 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.93: HG2 PRO 19 + H ALA 69 OK 85 100 85 100 4.5-5.9 4379/322=76, ~5574=51...(19) HE3 LYS 68 + H ALA 69 OK 55 65 85 98 4.9-6.1 4.9/320=50, 4.9/321=49...(10) HB VAL 20 - H ALA 69 poor 20 78 25 - 4.8-6.5 QE MET 48 - H ALA 69 far 0 60 0 - 6.0-6.3 HB2 PRO 19 - H ALA 69 far 0 83 0 - 6.1-6.9 HB3 PRO 19 - H ALA 69 far 0 73 0 - 7.1-8.1 HB3 GLU 22 - H ALA 69 far 0 89 0 - 9.8-11.7 Violated in 5 structures by 0.08 A. Peak 5580 from nnoeabs.peaks (1.51, 7.52, 119.82 ppm; 4.68 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 71 + H ALA 69 OK 99 99 100 100 4.6-5.0 4195/3.6=77, 850/1057=69...(14) QB ALA 72 + H ALA 69 OK 83 83 100 100 4.5-5.3 4201/3.0=72...(13) HD3 LYS 64 - H ALA 69 far 0 97 0 - 7.4-10.5 HB3 LEU 87 - H ALA 69 far 0 85 0 - 9.4-32.2 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 5 assignments used, quality = 0.94: QG2 VAL 20 + H ALA 69 OK 94 95 100 100 2.8-3.6 6203=76, 4404/3.0=64...(22) QG1 VAL 20 - H ALA 69 far 0 100 0 - 5.1-5.9 QD1 LEU 12 - H ALA 69 far 0 100 0 - 7.6-10.9 QD1 LEU 30 - H ALA 69 far 0 65 0 - 9.5-10.2 QD2 LEU 76 - H ALA 69 far 0 65 0 - 9.8-10.7 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 3.6-4.1 5471/847=76...(9) QG2 THR 13 - H TYR 70 far 0 89 0 - 6.8-13.1 HG12 ILE 35 - H TYR 70 far 0 76 0 - 9.7-11.9 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 = 0.80: QD1 LEU 73 + H TYR 70 OK 80 99 80 100 3.3-6.1 5713/3.0=79, 6107/330=71...(17) QG1 VAL 20 - H TYR 70 far 0 73 0 - 6.9-7.5 QD1 LEU 12 - H TYR 70 far 0 73 0 - 7.5-11.1 QD1 LEU 23 - H TYR 70 far 0 87 0 - 8.7-9.9 QD1 LEU 30 - H TYR 70 far 0 100 0 - 10.0-10.6 Violated in 5 structures by 0.31 A. Peak 5588 from nnoeabs.peaks (1.52, 8.33, 115.27 ppm; 3.99 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 71 + H TYR 70 OK 99 100 100 99 4.2-4.4 850/1002=79...(10) QB ALA 72 + H TYR 70 OK 35 57 70 87 4.6-5.3 4201/3.6=35...(9) HB3 LEU 87 - H TYR 70 far 0 98 0 - 7.3-31.8 HD3 LYS 64 - H TYR 70 far 0 100 0 - 9.3-12.0 HB2 ARG 45 - H TYR 70 far 0 93 0 - 9.6-13.4 Violated in 14 structures by 0.04 A. Peak 5589 from nnoeabs.peaks (1.64, 8.33, 115.27 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.86: HG LEU 73 + H TYR 70 OK 73 73 100 100 4.6-5.3 2.1/5587=84, 6137/3.0=58...(12) HB3 LEU 73 + H TYR 70 OK 48 60 80 100 4.5-6.0 3.1/5587=72, ~4206=61...(10) Violated in 0 structures by 0.00 A. Peak 5590 from nnoeabs.peaks (1.78, 8.33, 115.27 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.27: QE MET 11 + H TYR 70 OK 27 93 30 97 4.1-13.6 4252=62, 4243/5587=48...(8) HB2 MET 48 - H TYR 70 far 5 97 5 - 5.0-7.5 QB ALA 74 - H TYR 70 far 0 99 0 - 5.9-7.0 HB2 LEU 73 - H TYR 70 far 0 60 0 - 6.1-7.3 HB2 LYS 65 - H TYR 70 far 0 100 0 - 7.5-8.6 HB2 LYS 91 - H TYR 70 far 0 97 0 - 9.2-34.2 HG LEU 76 - H TYR 70 far 0 71 0 - 9.4-10.5 Violated in 18 structures by 1.81 A. Peak 5591 from nnoeabs.peaks (1.94, 8.33, 115.27 ppm; 4.97 A): 1 out of 7 assignments used, quality = 0.77: HG2 PRO 19 + H TYR 70 OK 77 83 100 93 4.5-5.4 4379/3.6=63...(9) HB VAL 20 - H TYR 70 far 0 100 0 - 6.5-8.3 QE MET 48 - H TYR 70 far 0 98 0 - 7.1-7.6 HB2 LEU 76 - H TYR 70 far 0 99 0 - 9.4-10.6 HB2 GLN 58 - H TYR 70 far 0 81 0 - 9.6-10.4 HG3 GLU 49 - H TYR 70 far 0 95 0 - 9.7-11.6 HB VAL 47 - H TYR 70 far 0 98 0 - 9.9-10.5 Violated in 9 structures by 0.09 A. Peak 5592 from nnoeabs.peaks (4.05, 8.33, 115.27 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.99: HA2 GLY 59 + H TYR 70 OK 98 100 100 99 4.1-5.0 5648/1002=72...(7) HA3 GLY 61 + H TYR 70 OK 24 81 40 75 4.7-6.8 5166/5585=44...(4) Violated in 9 structures by 0.06 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 4.7-5.6 5338=98, 5315/850=92...(14) Violated in 19 structures by 0.39 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 4599/337=94...(11) 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 5.3-6.1 5639/850=96, 264/5338=86...(9) Violated in 8 structures by 0.07 A. Peak 5642 from nnoeabs.peaks (1.37, 8.13, 126.46 ppm; 4.21 A): 2 out of 9 assignments used, quality = 0.99: QB ALA 69 + H ALA 71 OK 96 96 100 100 4.2-4.7 330/1002=73, 2.1/1063=66...(17) QB ALA 67 + H ALA 71 OK 85 100 90 94 4.6-5.1 2.1/1066=69...(9) QB ALA 89 - H ALA 71 far 0 89 0 - 5.4-30.6 HG2 LYS 68 - H ALA 71 far 0 100 0 - 5.7-6.4 HG2 LYS 91 - H ALA 71 far 0 78 0 - 8.8-34.7 HB3 LYS 56 - H ALA 71 far 0 100 0 - 9.4-10.6 HB2 LYS 64 - H ALA 71 far 0 97 0 - 9.4-11.3 HB3 LEU 12 - H ALA 71 far 0 100 0 - 9.5-16.0 HG3 LYS 91 - H ALA 71 far 0 78 0 - 9.6-36.1 Violated in 0 structures by 0.00 A. Peak 5644 from nnoeabs.peaks (0.80, 8.13, 126.46 ppm; 4.99 A): 1 out of 6 assignments used, quality = 0.58: QD1 LEU 73 + H ALA 71 OK 58 65 90 99 3.5-6.0 4.4/1067=62, 5713/3.6=53...(11) HG3 LYS 68 - H ALA 71 far 5 100 5 - 5.8-6.3 QG1 VAL 47 - H ALA 71 far 0 85 0 - 6.1-6.9 QD1 LEU 23 - H ALA 71 far 0 92 0 - 7.4-8.8 QG2 ILE 35 - H ALA 71 far 0 81 0 - 9.4-10.2 QD2 LEU 79 - H ALA 71 far 0 87 0 - 9.6-11.9 Violated in 6 structures by 0.24 A. Peak 5645 from nnoeabs.peaks (0.71, 8.13, 126.46 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 50 + H ALA 71 OK 93 93 100 100 4.3-4.9 5662/850=83, 5040/337=59...(11) QG2 VAL 20 + H ALA 71 OK 84 85 100 99 4.3-5.2 5669/337=64...(9) QD2 LEU 76 - H ALA 71 far 0 100 0 - 8.7-9.6 HG3 LYS 64 - H ALA 71 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 5646 from nnoeabs.peaks (1.77, 8.13, 126.46 ppm; 4.21 A): 3 out of 7 assignments used, quality = 0.80: HB3 MET 48 + H ALA 71 OK 48 83 60 97 4.1-5.7 4898/850=65...(10) QB ALA 74 + H ALA 71 OK 45 100 45 100 4.6-5.4 4212/3.0=77, 5717/850=68...(15) HB2 MET 48 + H ALA 71 OK 30 78 40 96 4.1-6.3 ~4898=49, 4878/1065=40...(14) QE MET 11 - H ALA 71 far 0 100 0 - 5.9-15.1 HB2 LEU 73 - H ALA 71 far 0 87 0 - 6.4-7.2 HB2 LYS 91 - H ALA 71 far 0 81 0 - 8.5-33.4 HB2 LYS 65 - H ALA 71 far 0 90 0 - 9.4-10.3 Violated in 3 structures by 0.02 A. Peak 5647 from nnoeabs.peaks (1.95, 8.13, 126.46 ppm; 5.24 A): 2 out of 9 assignments used, quality = 0.87: HG2 PRO 19 + H ALA 71 OK 83 99 85 98 4.9-7.0 5591/1002=63...(10) HB2 PRO 19 + H ALA 71 OK 26 65 50 79 5.7-6.9 5681/5691=27...(7) QE MET 48 - H ALA 71 far 0 78 0 - 6.3-7.0 HB VAL 20 - H ALA 71 far 0 92 0 - 7.2-8.6 HG3 GLU 49 - H ALA 71 far 0 68 0 - 7.3-9.2 HB2 GLN 58 - H ALA 71 far 0 99 0 - 7.4-8.3 HB2 LEU 76 - H ALA 71 far 0 99 0 - 8.9-9.8 HB VAL 47 - H ALA 71 far 0 78 0 - 8.9-9.7 HB3 GLU 22 - H ALA 71 far 0 97 0 - 9.9-12.5 Violated in 6 structures by 0.11 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 2.7-3.6 5331=75, 5322/850=49...(17) HA3 GLY 61 - H ALA 71 far 0 92 0 - 6.6-8.5 Violated in 5 structures by 0.02 A. Peak 5649 from nnoeabs.peaks (4.44, 8.13, 126.46 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: HA3 GLY 59 - H ALA 71 far 10 100 10 - 4.4-5.3 Violated in 20 structures by 1.20 A. Peak 5665 from nnoeabs.peaks (1.65, 8.35, 118.23 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.86: HB3 LEU 73 + H ALA 72 OK 86 87 100 99 4.4-4.7 3.9/1004=71, 1.8/5700=51...(13) Violated in 19 structures by 0.19 A. Peak 5666 from nnoeabs.peaks (1.78, 8.35, 118.23 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 74 + H ALA 72 OK 99 99 100 100 4.6-5.1 4212/3.6=71...(20) HB2 MET 48 - H ALA 72 far 0 97 0 - 5.6-7.7 QE MET 11 - H ALA 72 far 0 93 0 - 5.9-14.3 HB2 LEU 73 - H ALA 72 far 0 60 0 - 5.9-6.1 HG LEU 76 - H ALA 72 far 0 71 0 - 6.1-7.1 Violated in 20 structures by 0.48 A. Peak 5667 from nnoeabs.peaks (1.98, 8.35, 118.23 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 19 + H ALA 72 OK 99 100 100 99 3.7-5.0 5679/2.9=54, 6030/2.9=38...(19) HG2 PRO 19 + H ALA 72 OK 75 90 85 97 3.7-5.9 4380/2.9=52, ~4378=39...(17) HB3 PRO 19 - H ALA 72 far 0 99 0 - 5.2-6.6 HE3 LYS 68 - H ALA 72 far 0 97 0 - 6.3-7.5 HB2 GLN 58 - H ALA 72 far 0 92 0 - 8.8-9.3 HB2 LYS 78 - H ALA 72 far 0 87 0 - 9.6-10.0 Violated in 5 structures by 0.05 A. Peak 5668 from nnoeabs.peaks (0.90, 8.35, 118.23 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.98: QD2 LEU 23 + H ALA 72 OK 98 99 100 100 4.1-4.4 5768/2.9=77, 4478/2.9=71...(14) QD1 LEU 76 - H ALA 72 far 0 73 0 - 5.1-6.3 QD1 LEU 87 - H ALA 72 far 0 96 0 - 7.1-22.4 HB3 LEU 30 - H ALA 72 far 0 99 0 - 8.6-9.8 HD3 LYS 26 - H ALA 72 far 0 99 0 - 9.7-13.5 QD1 LEU 85 - H ALA 72 far 0 92 0 - 9.8-19.6 Violated in 20 structures by 0.31 A. Peak 5669 from nnoeabs.peaks (0.73, 8.35, 118.23 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.99: QG2 VAL 20 + H ALA 72 OK 99 100 100 99 3.4-4.0 4400/2.9=65...(18) QG1 VAL 20 - H ALA 72 far 0 85 0 - 5.3-6.2 QD2 LEU 76 - H ALA 72 far 0 97 0 - 6.8-7.8 QD1 LEU 12 - H ALA 72 far 0 85 0 - 8.3-12.1 QD1 LEU 79 - H ALA 72 far 0 97 0 - 9.0-10.6 HG3 LYS 64 - H ALA 72 far 0 81 0 - 10.0-12.7 Violated in 14 structures by 0.11 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 4.6-5.0 3.0/1070=90, 1057/337=76...(11) Violated in 0 structures by 0.00 A. Peak 5686 from nnoeabs.peaks (7.37, 8.35, 118.23 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: H ALA 75 + H ALA 72 OK 99 99 100 100 4.8-5.1 1084/1004=92...(16) Violated in 16 structures by 0.05 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 4.5-5.3 2.2/5688=95...(15) QE TYR 70 - H ALA 72 far 0 97 0 - 7.6-8.2 Violated in 13 structures by 0.15 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 3.2-3.9 4599=78, 5698/2.9=56...(15) Violated in 8 structures by 0.04 A. Peak 5711 from nnoeabs.peaks (1.39, 8.57, 117.62 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 69 + H LEU 73 OK 99 100 100 99 4.2-4.8 2.1/1076=90, 6107/859=61...(8) HB3 LEU 12 - H LEU 73 far 0 93 0 - 7.8-15.0 HG2 LYS 68 - H LEU 73 far 0 78 0 - 7.8-9.6 QB ALA 67 - H LEU 73 far 0 85 0 - 7.8-8.3 Violated in 6 structures by 0.04 A. Peak 5715 from nnoeabs.peaks (1.51, 7.80, 121.01 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 71 + H ALA 74 OK 94 99 95 100 4.7-5.0 2.1/4211=74...(12) QB ALA 72 + H ALA 74 OK 82 83 100 100 4.3-4.8 3.6/343=65, 2.9/1072=57...(12) HB2 LEU 85 - H ALA 74 far 0 100 0 - 6.9-21.7 HB3 LEU 87 - H ALA 74 far 0 85 0 - 7.2-27.0 Violated in 19 structures by 0.18 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 4.1-4.9 5721/3206=99, ~5720=77...(14) HB2 PHE 80 - H ALA 74 far 0 89 0 - 9.5-11.7 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 = 0.71: H GLU 77 + H ALA 74 OK 71 71 100 100 4.8-5.2 4.6/1082=63, 1095/2.9=58...(10) H ALA 60 - H ALA 74 far 0 78 0 - 7.2-8.5 Violated in 16 structures by 0.10 A. Peak 5738 from nnoeabs.peaks (7.17, 7.36, 121.32 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 57 + H ALA 75 OK 89 89 100 100 3.8-4.4 5730/352=73, 5741/866=71...(23) H LYS 78 + H ALA 75 OK 66 71 100 93 4.6-4.8 887/352=39, 4.6/1087=35...(10) QD PHE 80 - H ALA 75 far 0 60 0 - 6.8-7.0 Violated in 2 structures by 0.00 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 3.8-4.1 5670/1085=59, 5039=53...(13) QD2 LEU 76 - H ALA 75 far 0 97 0 - 5.0-5.8 QG2 VAL 20 - H ALA 75 far 0 73 0 - 6.7-7.8 Violated in 11 structures by 0.04 A. Peak 5749 from nnoeabs.peaks (1.50, 7.36, 121.32 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 72 + H ALA 75 OK 100 100 100 100 4.4-4.7 2.1/1085=85, 342/1084=73...(18) QB ALA 71 - H ALA 75 far 0 73 0 - 5.1-5.3 HG LEU 79 - H ALA 75 far 0 81 0 - 5.4-6.9 HB2 LEU 85 - H ALA 75 far 0 89 0 - 7.9-20.3 HB3 LYS 26 - H ALA 75 far 0 78 0 - 8.6-9.6 HG3 ARG 27 - H ALA 75 far 0 78 0 - 8.8-11.0 HB2 LYS 56 - H ALA 75 far 0 100 0 - 9.5-10.7 Violated in 20 structures by 0.53 A. Peak 5750 from nnoeabs.peaks (1.66, 7.36, 121.32 ppm; 5.23 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 73 + H ALA 75 OK 99 99 100 100 4.7-5.6 857/1084=93, 346/350=91...(6) HD2 LYS 91 - H ALA 75 far 0 68 0 - 7.4-29.8 HD3 LYS 91 - H ALA 75 far 0 65 0 - 7.5-28.9 HB3 LYS 91 - H ALA 75 far 0 73 0 - 8.2-28.8 HB2 LEU 30 - H ALA 75 far 0 63 0 - 8.5-10.4 Violated in 5 structures by 0.08 A. Peak 5751 from nnoeabs.peaks (2.81, 7.36, 121.32 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 57 + H ALA 75 OK 99 99 100 100 3.6-4.3 1.8/5752=82, 5720/352=70...(22) HB2 ASN 90 - H ALA 75 far 0 81 0 - 8.3-32.2 HB3 ASP 53 - H ALA 75 far 0 63 0 - 9.0-11.0 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 3 assignments used, quality = 0.96: HB2 PHE 57 + H ALA 75 OK 96 96 100 100 3.4-4.0 1.8/5751=70, 5721/352=66...(26) HB2 PHE 80 - H ALA 75 far 0 100 0 - 7.9-9.9 HD3 PRO 81 - H ALA 75 far 0 81 0 - 9.3-10.7 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 4.8-5.2 2.9/1095=97, 1082/356=96...(10) Violated in 0 structures by 0.00 A. Peak 5808 from nnoeabs.peaks (0.76, 8.26, 115.68 ppm; 4.54 A): 2 out of 7 assignments used, quality = 0.61: QD1 LEU 23 + H GLU 77 OK 49 76 75 86 4.9-6.0 6172/4077=57...(4) QD1 LEU 73 + H GLU 77 OK 24 97 25 98 3.8-7.0 5705=83, 3.9/4226=54...(7) QD2 LEU 79 - H GLU 77 far 4 83 5 - 5.2-6.7 QD1 LEU 79 - H GLU 77 far 0 63 0 - 6.5-7.4 HG2 LYS 26 - H GLU 77 far 0 89 0 - 7.6-9.2 QD1 LEU 12 - H GLU 77 far 0 85 0 - 7.7-14.7 QD1 LEU 30 - H GLU 77 far 0 100 0 - 8.4-9.1 Violated in 16 structures by 0.37 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 4.6-5.1 892/369=97, 3.1/5811=79...(10) HB3 LEU 23 - H LYS 78 far 0 100 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 5810 from nnoeabs.peaks (0.87, 7.20, 115.52 ppm; 4.85 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 75 + H LYS 78 OK 100 100 100 100 4.5-4.7 5761/887=66, 2.1/1099=60...(12) QD1 LEU 87 - H LYS 78 far 8 83 10 - 5.2-17.5 QD1 LEU 76 - H LYS 78 far 0 99 0 - 6.0-6.3 QD1 LEU 85 - H LYS 78 far 0 89 0 - 6.1-14.8 QD2 LEU 87 - H LYS 78 far 0 60 0 - 6.9-16.0 QD2 LEU 30 - H LYS 78 far 0 100 0 - 9.3-9.9 HD3 LYS 26 - H LYS 78 far 0 71 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 5811 from nnoeabs.peaks (0.76, 7.20, 115.52 ppm; 4.52 A): 1 out of 7 assignments used, quality = 0.83: QD2 LEU 79 + H LYS 78 OK 83 83 100 100 3.7-5.0 6116/883=65, 3412/369=64...(14) QD1 LEU 73 - H LYS 78 far 14 97 15 - 5.2-8.7 QD1 LEU 23 - H LYS 78 far 0 76 0 - 5.5-6.5 QD1 LEU 79 - H LYS 78 far 0 63 0 - 5.5-5.9 QD1 LEU 30 - H LYS 78 far 0 100 0 - 8.6-9.3 HG2 LYS 26 - H LYS 78 far 0 89 0 - 8.7-10.3 QD1 LEU 12 - H LYS 78 far 0 85 0 - 9.8-16.8 Violated in 6 structures by 0.08 A. Peak 5820 from nnoeabs.peaks (4.00, 7.20, 115.52 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 79 + H LYS 78 OK 100 100 100 100 5.1-5.4 2.9/369=99, 5819/883=73...(10) HA PRO 19 - H LYS 78 far 0 93 0 - 9.7-11.3 Violated in 4 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 3.4-3.8 379/369=92, 5877/883=68...(13) 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 6 assignments used, quality = 0.00: QG2 VAL 52 - H LEU 79 poor 15 60 35 71 5.1-6.9 4664/4651=25...(8) QD1 LEU 87 - H LEU 79 far 4 89 5 - 4.8-17.7 QD2 LEU 23 - H LEU 79 far 0 100 0 - 6.3-7.1 QD1 LEU 76 - H LEU 79 far 0 60 0 - 6.8-7.1 QD1 LEU 85 - H LEU 79 far 0 83 0 - 7.7-16.3 HD3 LYS 26 - H LEU 79 far 0 96 0 - 9.2-11.5 Violated in 19 structures by 0.71 A. Peak 5836 from nnoeabs.peaks (3.17, 8.19, 115.31 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.91: HD3 PRO 81 + H LEU 79 OK 87 92 95 100 4.0-5.7 5906/379=74, 5841/2.9=70...(9) HB2 PHE 80 + H LEU 79 OK 30 99 30 100 5.0-6.4 4.0/379=79, 2.5/4715=62...(8) HB2 PHE 57 - H LEU 79 far 0 99 0 - 7.4-8.0 HD2 ARG 27 - H LEU 79 far 0 95 0 - 7.9-10.3 Violated in 2 structures by 0.01 A. Peak 5837 from nnoeabs.peaks (5.06, 8.19, 115.31 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 80 + H LEU 79 OK 99 99 100 100 5.2-5.3 3.0/379=98, 3424/4715=61...(8) Violated in 20 structures by 0.12 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 3.7-4.5 5872/896=78, 4675/372=72...(15) HZ PHE 80 - H LEU 79 far 0 100 0 - 6.2-7.2 Violated in 0 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 4.7-5.0 3.0/6158=76, 3.6/5746=73...(5) H ASP 82 - H LEU 79 far 0 100 0 - 7.3-8.7 H LEU 73 - H LEU 79 far 0 60 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 5877 from nnoeabs.peaks (1.87, 7.86, 116.55 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.79: HB3 LYS 78 + H PHE 80 OK 79 100 80 98 4.5-5.8 372/379=81, 883/5823=53...(6) HG2 PRO 81 - H PHE 80 far 0 95 0 - 5.3-6.0 Violated in 20 structures by 0.45 A. Peak 5878 from nnoeabs.peaks (1.97, 7.86, 116.55 ppm; 4.62 A): 3 out of 7 assignments used, quality = 0.94: HB2 LYS 78 + H PHE 80 OK 72 73 100 99 4.5-5.5 1.8/5877=85, 4.4/379=69...(4) HB2 LEU 76 + H PHE 80 OK 72 73 100 99 5.3-5.5 2.9/5882=84, 3.1/5784=61...(6) HB3 PRO 81 + H PHE 80 OK 25 100 25 100 5.2-6.5 3.0/5879=79, 3.0/5906=77...(9) HB2 GLU 77 - H PHE 80 far 0 97 0 - 5.9-6.2 HB3 PRO 19 - H PHE 80 far 0 93 0 - 9.5-11.5 HB2 PRO 19 - H PHE 80 far 0 97 0 - 9.6-11.1 HB3 GLU 22 - H PHE 80 far 0 65 0 - 9.9-12.3 Violated in 12 structures by 0.03 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 3.2-4.1 5911=82, 1.8/5906=70...(14) Violated in 17 structures by 0.20 A. Peak 5882 from nnoeabs.peaks (3.95, 7.86, 116.55 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 76 + H PHE 80 OK 95 96 100 99 2.9-3.3 5788=60, 6111/900=41...(12) HA LEU 23 - H PHE 80 far 0 81 0 - 7.4-8.4 HA ALA 72 - H PHE 80 far 0 98 0 - 8.9-9.6 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 3 assignments used, quality = 0.81: QG2 THR 83 + H ASP 82 OK 81 92 100 88 3.3-5.6 3.9/393=88 HB2 LEU 79 - H ASP 82 far 0 73 0 - 7.3-9.7 HG2 LYS 14 - H ASP 82 far 0 68 0 - 8.8-29.4 Violated in 1 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 = 0.52: HA PHE 80 + H ASP 82 OK 52 96 55 99 3.1-6.3 4.8/386=75, 5880/391=64...(7) Violated in 9 structures by 0.54 A. Peak 5925 from nnoeabs.peaks (1.87, 8.07, 116.49 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.79: HG2 PRO 81 + H THR 83 OK 79 99 80 100 3.9-6.3 2.3/5926=93, 389/393=79...(4) HB3 PRO 84 - H THR 83 far 0 93 0 - 6.6-7.7 HB3 LYS 78 - H THR 83 far 0 100 0 - 9.5-12.2 Violated in 8 structures by 0.24 A. Peak 5926 from nnoeabs.peaks (1.97, 8.07, 116.49 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.94: HB3 PRO 81 + H THR 83 OK 94 100 95 99 4.0-6.4 2.3/5930=67, 388/393=66...(5) HB2 GLU 77 - H THR 83 far 0 97 0 - 5.4-9.5 HG2 PRO 84 - H THR 83 far 0 68 0 - 6.5-7.1 HG3 PRO 84 - H THR 83 far 0 81 0 - 6.6-7.1 HB2 LEU 76 - H THR 83 far 0 73 0 - 7.2-11.8 HB2 LYS 78 - H THR 83 far 0 73 0 - 9.3-12.4 Violated in 13 structures by 0.45 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 2.5-5.6 1.8/5926=99, 2.3/5930=93...(6) Violated in 6 structures by 0.01 A. Peak 5928 from nnoeabs.peaks (3.67, 8.07, 116.49 ppm; 4.79 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 84 + H THR 83 OK 99 99 100 100 4.6-5.0 4.8=97, 5932/908=93...(10) Violated in 16 structures by 0.05 A. Peak 5929 from nnoeabs.peaks (3.82, 8.07, 116.49 ppm; 4.71 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 84 + H THR 83 OK 100 100 100 100 4.3-5.0 5931/908=94, 4.8=93...(10) Violated in 19 structures by 0.20 A. Peak 5930 from nnoeabs.peaks (4.41, 8.07, 116.49 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 81 + H THR 83 OK 94 100 95 99 2.9-5.9 386/393=83, 2.3/5926=75...(5) Violated in 1 structures by 0.07 A. Peak 5969 from nnoeabs.peaks (7.58, 8.63, 119.94 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.90: H SER 36 + H VAL 47 OK 90 90 100 100 2.7-3.6 4769=86, 4754/4.0=43...(13) H SER 36 - H GLN 58 far 0 36 0 - 9.5-10.7 HD21 ASN 63 - H VAL 47 far 0 99 0 - 9.5-11.4 H LYS 44 - H VAL 47 far 0 99 0 - 9.8-11.5 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 3.9-4.4 973/4769=74...(12) H ILE 35 - H GLN 58 far 0 39 0 - 9.2-10.0 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 4.6-5.0 5341=94, 5351/3.0=93...(10) HA ALA 60 - H GLN 58 far 0 45 0 - 8.9-9.1 Violated in 0 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 = 0.98: HZ PHE 80 + HE ARG 27 OK 98 100 100 98 3.4-5.9 4542/3.9=68, 4538/2.9=54...(8) HZ PHE 57 - HE ARG 27 far 0 100 0 - 7.8-11.0 Violated in 1 structures by 0.02 A. Peak 5997 from nnoeabs.peaks (6.83, 9.13, 85.61 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 55 - HE ARG 27 poor 19 63 30 - 4.3-10.0 QD TYR 32 - HE ARG 27 far 0 99 0 - 9.8-13.9 Violated in 17 structures by 1.50 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 2.3-2.9 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 2.3-2.8 2.9=100 HD3 ARG 28 - HE ARG 27 far 0 92 0 - 4.9-11.0 HB2 PHE 80 - HE ARG 27 far 0 92 0 - 7.8-11.6 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 4.4-5.2 4.8=100 HB3 ARG 28 - HE ARG 27 far 5 100 5 - 5.9-9.1 HB2 ARG 28 - HE ARG 27 far 5 90 5 - 6.2-9.6 HD3 LYS 78 - HE ARG 27 far 0 95 0 - 8.0-11.9 HB3 GLN 55 - HE ARG 27 far 0 81 0 - 8.3-12.6 HB2 LYS 31 - HE ARG 27 far 0 90 0 - 8.9-14.2 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 5 assignments used, quality = 1.00: HB3 ARG 27 + HE ARG 27 OK 100 100 100 100 3.9-4.7 4.8=100 HB2 LEU 30 - HE ARG 27 far 5 100 5 - 5.8-10.5 HG2 LYS 78 - HE ARG 27 far 0 99 0 - 7.9-14.2 HB3 LYS 31 - HE ARG 27 far 0 99 0 - 8.4-13.6 HB3 GLU 51 - HE ARG 27 far 0 97 0 - 8.4-14.2 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 3 assignments used, quality = 0.98: HG3 ARG 27 + HE ARG 27 OK 98 98 100 100 2.1-3.6 3.9=100 HB3 LYS 26 - HE ARG 27 far 0 98 0 - 6.0-7.4 QB ALA 72 - HE ARG 27 far 0 90 0 - 9.7-11.9 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 2 assignments used, quality = 0.97: HG2 ARG 27 + HE ARG 27 OK 97 97 100 100 2.4-3.6 3.9=100 HG3 LYS 78 - HE ARG 27 far 0 63 0 - 8.4-13.3 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 = 0.98: QG1 VAL 52 + HE ARG 27 OK 98 99 100 99 2.6-5.3 5130/3.9=60, 5124/2.9=53...(15) QG2 VAL 52 - HE ARG 27 far 5 97 5 - 5.2-7.6 Violated in 2 structures by 0.05 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 4 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 HE2 LYS 91 - HE ARG 45 far 0 89 0 - 7.9-47.0 HE3 LYS 91 - HE ARG 45 far 0 89 0 - 8.3-48.1 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 4 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 HE2 LYS 91 - HE ARG 45 far 0 90 0 - 7.9-47.0 HE3 LYS 91 - HE ARG 45 far 0 90 0 - 8.3-48.1 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 2.2-4.0 4.0=100 QB ALA 60 + HE ARG 45 OK 90 100 95 95 2.3-6.7 5348=55, 5364/5.6=52...(5) HD3 LYS 44 - HE ARG 45 far 0 73 0 - 6.3-12.8 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 poor 15 81 40 46 4.2-7.8 416/4.6=32, 3.0/933=19 HG LEU 85 - H ALA 89 far 3 65 5 - 5.5-13.5 HB3 LEU 85 - H ALA 89 far 0 95 0 - 6.7-12.9 HD3 LYS 14 - H ALA 89 far 0 100 0 - 8.1-27.4 HB2 LEU 12 - H ALA 89 far 0 81 0 - 9.5-34.1 HD2 LYS 14 - H ALA 89 far 0 99 0 - 9.6-27.4 Violated in 12 structures by 0.77 A. Peak 6058 from nnoeabs.peaks (5.16, 8.48, 116.68 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 46 + H THR 38 OK 98 100 100 98 2.8-3.6 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 = 0.98: HA VAL 50 + H GLU 33 OK 98 100 100 98 3.4-4.1 6061/143=71, 3.2/4649=49...(12) Violated in 1 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 1.9-5.5 4387/4.6=64...(16) H LYS 17 - HD22 ASN 18 far 0 100 0 - 6.9-9.3 HD21 ASN 63 - HD22 ASN 18 far 0 98 0 - 7.7-14.8 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 = 0.78: HD3 PRO 19 + HD21 ASN 18 OK 78 78 100 100 2.6-6.2 1.8/4340=76, 4346/4.6=71...(10) HA ALA 67 - HD21 ASN 18 far 0 95 0 - 7.9-13.0 Violated in 2 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 2.9-3.3 5087=96, 220/5045=75...(8) Violated in 0 structures by 0.00 A. Peak 6068 from nnoeabs.peaks (1.36, 8.25, 120.58 ppm; 4.10 A): 4 out of 17 assignments used, quality = 0.88: QB ALA 67 + H VAL 66 OK 58 60 100 97 4.4-4.6 2.9/310=73, 5507/3007=49...(8) QB ALA 86 + H ASP 88 OK 43 89 60 80 2.1-5.8 3.7/414=57, 5963/4.8=25...(4) QB ALA 69 + H VAL 66 OK 35 38 100 94 4.4-4.8 5465/3007=60...(6) QB ALA 89 + H ASP 88 OK 22 100 65 35 3.7-5.8 ~422=32, 3616=3 HG2 LYS 91 - H ASP 88 far 0 99 0 - 5.2-15.1 HB2 LYS 64 - H VAL 66 far 0 68 0 - 5.4-6.1 HG3 LYS 91 - H ASP 88 far 0 99 0 - 6.1-14.3 QB ALA 69 - H GLU 22 far 0 46 0 - 6.5-7.4 HG2 LYS 68 - H VAL 66 far 0 64 0 - 6.7-8.2 HB3 LEU 12 - H GLU 22 far 0 64 0 - 6.8-12.0 QB ALA 69 - H ASP 88 far 0 65 0 - 8.2-26.5 HB3 LEU 12 - H ASP 88 far 0 87 0 - 8.6-30.4 QB ALA 89 - H VAL 66 far 0 68 0 - 9.0-35.9 HG2 LYS 68 - H GLU 22 far 0 75 0 - 9.7-12.6 HG2 LYS 44 - H VAL 66 far 0 61 0 - 9.8-16.1 HB3 LEU 12 - H VAL 66 far 0 53 0 - 9.8-14.4 QB ALA 86 - H GLU 22 far 0 66 0 - 10.0-20.9 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 3.7-5.3 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 3 assignments used, quality = 0.76: HA ASN 90 + HD21 ASN 90 OK 76 76 100 100 2.2-4.5 4.3=100 HA ASP 82 - HD21 ASN 90 far 3 60 5 - 5.3-28.7 HA PHE 57 - HD21 ASN 90 far 0 99 0 - 9.9-36.0 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 3.7-4.0 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 = 1.00: H GLN 55 + H VAL 52 OK 100 100 100 100 3.3-3.9 5198=97, 5200/222=46...(14) Violated in 8 structures by 0.06 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 97 100 100 97 2.6-3.7 5679/3.6=36, 4343=31...(15) HB3 PRO 19 + H LEU 73 OK 80 98 90 91 3.7-4.9 4343=30, 1.8/4343=28...(12) HG2 PRO 19 + H LEU 73 OK 74 92 85 94 3.4-4.9 4380/342=37, 2.3/4343=26...(13) HB2 LEU 76 - H LEU 73 far 0 60 0 - 4.8-5.9 HB2 GLU 77 - H LEU 73 far 0 90 0 - 8.1-9.2 HE3 LYS 68 - H LEU 73 far 0 96 0 - 8.2-9.6 HB2 LYS 78 - H LEU 73 far 0 85 0 - 8.4-8.9 HB2 GLN 58 - H LEU 73 far 0 93 0 - 9.7-10.5 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 = 0.73: HG2 GLU 33 + H GLU 49 OK 73 76 100 96 3.3-6.3 4.2/4932=62...(8) HE2 LYS 68 - H GLU 49 far 0 89 0 - 6.8-8.5 Violated in 7 structures by 0.13 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 3.6-4.7 2.1/4956=79, 1.8/4716=71...(12) Violated in 2 structures by 0.01 A. Peak 6183 from nnoeabs.peaks (1.36, 9.43, 121.51 ppm; 4.93 A): 2 out of 6 assignments used, quality = 1.00: HG2 LYS 68 + H GLU 49 OK 99 99 100 100 4.8-5.5 1.8/4955=96, 5551/726=58...(8) QB ALA 67 + H GLU 49 OK 96 97 100 99 5.1-5.6 5505/208=62, 4844/980=62...(7) HB3 LYS 56 - H GLU 49 far 0 89 0 - 6.5-7.8 HB2 LYS 64 - H GLU 49 far 0 100 0 - 7.9-10.4 QB ALA 69 - H GLU 49 far 0 73 0 - 8.6-9.4 QB ALA 89 - H GLU 49 far 0 100 0 - 9.9-32.7 Violated in 1 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; 2.77 A): 2 out of 2 assignments used, quality = 0.98: * HB2 HIS 10 + HA HIS 10 OK 86 100 100 86 2.4-3.0 3.0=78, 4.2/2=22, 4.0/1104=19 HB3 HIS 10 + HA HIS 10 OK 86 100 100 86 2.3-3.0 3.0=78, 4.2/2=22, 4.0/1104=19 Violated in 0 structures by 0.00 A. Peak 1103 from cnoeabs.peaks (3.06, 4.58, 56.14 ppm; 2.77 A): 2 out of 2 assignments used, quality = 0.98: * HB3 HIS 10 + HA HIS 10 OK 86 100 100 86 2.3-3.0 3.0=78, 4.2/2=22, 4.0/1104=19 HB2 HIS 10 + HA HIS 10 OK 86 100 100 86 2.4-3.0 3.0=78, 4.2/2=22, 4.0/1104=19 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 2 assignments used, quality = 0.98: * HD2 HIS 10 + HA HIS 10 OK 98 100 100 98 2.2-4.3 4525=94, 4.0/1102=34...(4) QD PHE 46 - HA HIS 10 far 0 97 0 - 9.8-18.2 Violated in 3 structures by 0.01 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 4 71 5 - 4.2-8.7 HA LEU 12 - HB2 HIS 10 far 0 71 0 - 4.7-9.0 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 4 assignments used, quality = 1.00: * HD2 HIS 10 + HB2 HIS 10 OK 100 100 100 100 2.7-3.9 4.0=100 HD2 HIS 10 + HB3 HIS 10 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 46 - HB3 HIS 10 far 0 97 0 - 9.0-17.8 QD PHE 46 - HB2 HIS 10 far 0 97 0 - 9.5-19.0 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 4 71 5 - 4.2-8.7 HA LEU 12 - HB2 HIS 10 far 0 71 0 - 4.7-9.0 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 4 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 2.7-3.9 4.0=100 QD PHE 46 - HB3 HIS 10 far 0 97 0 - 9.0-17.8 QD PHE 46 - HB2 HIS 10 far 0 97 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 1113 from cnoeabs.peaks (4.58, 7.00, 119.73 ppm; 5.31 A): 2 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 OK 21 71 60 50 3.7-7.8 4.0/4256=49 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 2.7-3.9 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 2.7-3.9 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 5 99 5 - 4.6-36.9 H ALA 71 - HA MET 11 far 0 68 0 - 7.7-14.5 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 2.4-3.0 3.0=100 HG3 PRO 19 - HA MET 11 far 0 65 0 - 5.5-10.0 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 2.4-3.0 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 - 5.5-10.0 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 2.0-4.2 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 2.1-3.6 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 6 assignments used, quality = 0.99: * QE MET 11 + HA MET 11 OK 99 100 100 99 2.0-4.5 3.4/1146=70, 1153=66...(9) HG3 GLU 37 - HA LYS 44 far 0 52 0 - 5.9-9.9 HB2 LEU 73 - HA MET 11 far 0 92 0 - 6.9-15.1 HB2 LYS 65 - HA MET 11 far 0 85 0 - 7.2-13.9 QB ALA 74 - HA MET 11 far 0 99 0 - 8.9-16.0 QE MET 11 - HA LYS 44 far 0 69 0 - 9.1-20.4 Violated in 3 structures by 0.00 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 2.1-3.7 4.0=100 H MET 11 + HB3 MET 11 OK 100 100 100 100 2.3-4.0 4.0=100 H ALA 89 - HB3 MET 11 far 5 99 5 - 6.4-36.3 H ALA 71 - HB2 MET 11 far 0 68 0 - 6.6-17.4 H ALA 71 - HB3 MET 11 far 0 68 0 - 6.8-17.0 H ALA 89 - HB2 MET 11 far 0 99 0 - 7.4-37.8 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 6 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 2.4-3.0 3.0=100 HA THR 13 - HB3 MET 11 far 0 90 0 - 5.4-8.8 HA THR 13 - HB2 MET 11 far 0 90 0 - 6.1-8.7 HA ALA 86 - HB3 MET 11 far 0 65 0 - 7.4-29.4 HA ALA 86 - HB2 MET 11 far 0 65 0 - 8.4-30.6 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 2.2-2.9 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 2.2-3.0 3.0=100 HG3 MET 11 + HB3 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 68 - HB2 MET 11 far 0 73 0 - 9.5-17.0 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; 3.40 A): 2 out of 12 assignments used, quality = 0.99: * QE MET 11 + HB2 MET 11 OK 92 100 100 92 2.0-4.2 4.3=51, 1123/3.0=37...(11) QE MET 11 + HB3 MET 11 OK 92 100 100 92 2.0-4.1 4.3=51, 1123/3.0=37...(11) HB2 LYS 65 - HB2 MET 11 far 0 85 0 - 4.6-12.4 HB2 LEU 73 - HB3 MET 11 far 0 92 0 - 5.4-17.0 HB2 LYS 65 - HB3 MET 11 far 0 85 0 - 5.5-12.0 HB2 LEU 73 - HB2 MET 11 far 0 92 0 - 5.7-18.0 QB ALA 74 - HB3 MET 11 far 0 99 0 - 7.7-17.9 QB ALA 74 - HB2 MET 11 far 0 99 0 - 8.0-18.5 HB2 MET 48 - HB3 MET 11 far 0 71 0 - 9.4-18.4 HB3 MET 48 - HB3 MET 11 far 0 88 0 - 9.5-18.0 HB3 MET 48 - HB2 MET 11 far 0 89 0 - 9.7-17.9 HB2 MET 48 - HB2 MET 11 far 0 71 0 - 9.7-18.3 Violated in 3 structures by 0.01 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 2.3-4.0 4.0=100 H MET 11 + HB2 MET 11 OK 100 100 100 100 2.1-3.7 4.0=100 H ALA 89 - HB3 MET 11 far 5 99 5 - 6.4-36.3 H ALA 71 - HB2 MET 11 far 0 68 0 - 6.6-17.4 H ALA 71 - HB3 MET 11 far 0 68 0 - 6.8-17.0 H ALA 89 - HB2 MET 11 far 0 99 0 - 7.4-37.8 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 6 assignments used, quality = 1.00: * HA MET 11 + HB3 MET 11 OK 100 100 100 100 2.4-3.0 3.0=100 HA MET 11 + HB2 MET 11 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 13 - HB3 MET 11 far 0 90 0 - 5.4-8.8 HA THR 13 - HB2 MET 11 far 0 90 0 - 6.1-8.7 HA ALA 86 - HB3 MET 11 far 0 65 0 - 7.4-29.4 HA ALA 86 - HB2 MET 11 far 0 65 0 - 8.4-30.6 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 2.2-2.9 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 2.2-3.0 3.0=100 HG3 MET 11 + HB2 MET 11 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 68 - HB2 MET 11 far 0 73 0 - 9.5-17.0 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; 3.40 A): 2 out of 12 assignments used, quality = 0.99: * QE MET 11 + HB3 MET 11 OK 92 100 100 92 2.0-4.1 4.3=51, 1123/3.0=37...(11) QE MET 11 + HB2 MET 11 OK 92 100 100 92 2.0-4.2 4.3=51, 1123/3.0=37...(11) HB2 LYS 65 - HB2 MET 11 far 0 85 0 - 4.6-12.4 HB2 LEU 73 - HB3 MET 11 far 0 92 0 - 5.4-17.0 HB2 LYS 65 - HB3 MET 11 far 0 85 0 - 5.5-12.0 HB2 LEU 73 - HB2 MET 11 far 0 92 0 - 5.7-18.0 QB ALA 74 - HB3 MET 11 far 0 99 0 - 7.7-17.9 QB ALA 74 - HB2 MET 11 far 0 99 0 - 8.0-18.5 HB2 MET 48 - HB3 MET 11 far 0 71 0 - 9.4-18.4 HB3 MET 48 - HB3 MET 11 far 0 89 0 - 9.5-18.0 HB3 MET 48 - HB2 MET 11 far 0 88 0 - 9.7-17.9 HB2 MET 48 - HB2 MET 11 far 0 71 0 - 9.7-18.3 Violated in 3 structures by 0.01 A. Peak 1138 from cnoeabs.peaks (8.10, 2.31, 31.62 ppm; 5.27 A): 2 out of 5 assignments used, quality = 1.00: * H MET 11 + HG2 MET 11 OK 100 100 100 100 2.9-5.0 5.0=100 H THR 83 + HB2 PRO 81 OK 37 38 100 99 2.5-5.6 5926/1.8=61, 5927=57...(6) H ALA 89 - HG2 MET 11 far 15 99 15 - 4.9-36.0 H ALA 71 - HG2 MET 11 far 0 68 0 - 6.4-15.8 H ALA 89 - HB2 PRO 81 far 0 70 0 - 7.0-21.4 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 2.0-4.2 4.0=100 HA THR 13 - HG2 MET 11 far 0 90 0 - 5.4-9.2 HA ALA 86 - HG2 MET 11 far 0 65 0 - 7.8-29.4 HA ALA 86 - HB2 PRO 81 far 0 40 0 - 7.9-15.0 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 2.2-2.9 3.0=100 HG3 PRO 81 + HB2 PRO 81 OK 41 41 100 100 2.3-3.0 2.3=100 HG3 PRO 19 - HG2 MET 11 far 0 65 0 - 4.5-10.8 HD2 LYS 78 - HB2 PRO 81 far 0 40 0 - 4.9-9.1 HB3 LYS 78 - HB2 PRO 81 far 0 45 0 - 6.1-8.3 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 2.2-2.9 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 2.3-3.0 2.3=100 HG3 PRO 19 - HG2 MET 11 far 0 71 0 - 4.5-10.8 HD2 LYS 78 - HB2 PRO 81 far 0 36 0 - 4.9-9.1 HB3 LYS 78 - HB2 PRO 81 far 0 49 0 - 6.1-8.3 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 - 7.5-11.3 HE2 LYS 68 - HG2 MET 11 far 0 73 0 - 9.9-18.1 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 10 assignments used, quality = 1.00: * QE MET 11 + HG2 MET 11 OK 100 100 100 100 2.0-3.4 3.4=100 HD3 LYS 78 - HB2 PRO 81 far 6 60 10 - 5.2-8.5 HB2 LEU 73 - HG2 MET 11 far 0 92 0 - 5.9-16.0 HB2 LYS 65 - HG2 MET 11 far 0 85 0 - 6.7-14.1 QB ALA 74 - HG2 MET 11 far 0 99 0 - 7.7-16.9 HB2 LYS 91 - HB2 PRO 81 far 0 45 0 - 8.4-29.9 QB ALA 74 - HB2 PRO 81 far 0 69 0 - 8.5-10.4 HB3 MET 48 - HG2 MET 11 far 0 89 0 - 8.7-16.6 HB2 LYS 91 - HG2 MET 11 far 0 73 0 - 9.1-35.5 HB2 MET 48 - HG2 MET 11 far 0 71 0 - 9.2-17.0 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 2.0-4.5 5.0=100 H ALA 89 - HG3 MET 11 far 5 99 5 - 5.3-36.7 H THR 83 - HB2 PRO 84 far 0 48 0 - 6.4-7.6 H ALA 71 - HG3 MET 11 far 0 68 0 - 7.4-16.5 H ALA 89 - HB2 PRO 84 far 0 84 0 - 8.0-16.1 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 = 0.99: * HA MET 11 + HG3 MET 11 OK 99 100 100 99 2.1-3.6 4.0=77, 3.0/519=43...(14) HA THR 13 - HG3 MET 11 far 0 90 0 - 5.2-10.3 HA ALA 86 - HB2 PRO 84 far 0 50 0 - 5.5-8.7 HA ALA 86 - HG3 MET 11 far 0 65 0 - 8.0-29.5 HA THR 13 - HB2 PRO 84 far 0 73 0 - 8.1-23.0 Violated in 0 structures by 0.00 A. Peak 1147 from cnoeabs.peaks (1.89, 2.25, 31.62 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: * HB2 MET 11 + HG3 MET 11 OK 99 100 100 99 2.2-3.0 3.0=95, 3.0/1146=35...(11) HB3 MET 11 + HG3 MET 11 OK 99 100 100 99 2.2-3.0 3.0=95, 3.0/1146=35...(11) HG3 PRO 19 - HG3 MET 11 far 0 65 0 - 5.6-12.0 HG3 PRO 81 - HB2 PRO 84 far 0 52 0 - 6.9-13.1 Violated in 0 structures by 0.00 A. Peak 1148 from cnoeabs.peaks (1.89, 2.25, 31.62 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 11 + HG3 MET 11 OK 99 100 100 99 2.2-3.0 3.0=95, 3.0/1146=35...(11) HB2 MET 11 + HG3 MET 11 OK 99 100 100 99 2.2-3.0 3.0=95, 3.0/1146=35...(11) HG3 PRO 19 - HG3 MET 11 far 0 71 0 - 5.6-12.0 HG3 PRO 81 - HB2 PRO 84 far 0 48 0 - 6.9-13.1 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 - 7.5-11.3 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 7 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 0 85 0 - 5.4-13.9 HB2 LEU 73 - HG3 MET 11 far 0 92 0 - 7.3-17.3 HB2 LYS 91 - HB2 PRO 84 far 0 57 0 - 7.7-23.6 QB ALA 74 - HG3 MET 11 far 0 99 0 - 9.0-17.8 HB2 LEU 73 - HB2 PRO 84 far 0 74 0 - 9.5-20.5 HB2 MET 48 - HG3 MET 11 far 0 71 0 - 9.7-17.1 Violated in 0 structures by 0.00 A. Peak 1152 from cnoeabs.peaks (8.10, 1.77, 16.19 ppm; 6.20 A): 1 out of 3 assignments used, quality = 1.00: * H MET 11 + QE MET 11 OK 100 100 100 100 2.1-5.4 6.2=100 H ALA 71 - QE MET 11 poor 20 68 30 97 5.9-15.1 4.5/4246=76, 4.6/5590=75...(5) H ALA 89 - QE MET 11 lone 1 99 30 3 5.5-28.0 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 4 assignments used, quality = 1.00: * HA MET 11 + QE MET 11 OK 100 100 100 100 2.0-4.5 1123=100, 1146/3.4=81...(9) HA THR 13 - QE MET 11 poor 12 90 25 53 2.8-8.9 6152/4243=53 HA ALA 86 - QE MET 11 far 0 65 0 - 7.1-25.0 HA LYS 44 - QE MET 11 far 0 85 0 - 9.1-20.4 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 100 100 100 100 2.0-4.2 4.3=95, 3.0/1123=57...(11) HB3 MET 11 + QE MET 11 OK 100 100 100 100 2.0-4.1 4.3=95, 3.0/1123=57...(11) HG3 PRO 19 - QE MET 11 poor 20 65 30 - 2.9-10.4 HB3 LYS 78 - QE MET 11 far 0 73 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 1155 from cnoeabs.peaks (1.89, 1.77, 16.19 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HB3 MET 11 + QE MET 11 OK 100 100 100 100 2.0-4.1 4.3=95, 3.0/1123=57...(11) HB2 MET 11 + QE MET 11 OK 100 100 100 100 2.0-4.2 4.3=95, 3.0/1123=57...(11) HG3 PRO 19 - QE MET 11 poor 8 71 30 38 2.9-10.4 4376/4243=37 HB3 LYS 78 - QE MET 11 far 0 78 0 - 9.9-20.8 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 2.0-3.4 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 - 9.9-14.1 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 11 assignments used, quality = 1.00: * HB2 LEU 12 + HA LEU 12 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 73 - HA LEU 12 poor 17 83 20 - 3.9-12.2 HD3 LYS 65 - HA LEU 12 far 0 87 0 - 6.8-14.8 HG LEU 87 - HA LEU 12 far 0 97 0 - 7.1-27.3 HD3 LYS 14 - HA LEU 12 far 0 90 0 - 7.7-11.4 HB2 LEU 87 - HA LEU 12 far 0 100 0 - 7.9-29.8 HD2 LYS 14 - HA LEU 12 far 0 92 0 - 8.1-11.2 HD2 LYS 65 - HA LEU 12 far 0 81 0 - 8.1-13.1 HB2 LYS 68 - HA LEU 12 far 0 100 0 - 8.8-12.7 HB3 LEU 85 - HA LEU 12 far 0 99 0 - 9.0-24.0 HG LEU 85 - HA LEU 12 far 0 99 0 - 9.7-24.9 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 5 assignments used, quality = 1.00: * HB3 LEU 12 + HA LEU 12 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 69 + HA LEU 12 OK 65 98 95 70 3.0-7.8 6188/4347=46...(3) QB ALA 89 - HA LEU 12 far 0 83 0 - 8.1-30.6 QB ALA 67 - HA LEU 12 far 0 100 0 - 8.9-12.5 HG2 LYS 91 - HA LEU 12 far 0 71 0 - 9.2-33.2 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 2.5-4.3 3.7=100 HG2 LYS 65 - HA LEU 12 far 0 87 0 - 7.3-14.3 HB3 LEU 76 - HA LEU 12 far 0 100 0 - 8.6-17.8 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 2.2-4.1 4.0=100 QG2 VAL 20 - HA LEU 12 far 0 90 0 - 5.8-9.2 QG1 VAL 20 - HA LEU 12 far 0 100 0 - 6.9-11.0 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=93, 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 2.1-3.6 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 2.2-3.0 3.0=100 HA HIS 10 - HB2 LEU 12 far 4 71 5 - 5.3-8.6 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 10 98 10 - 3.4-8.0 QB ALA 89 - HB2 LEU 12 far 0 83 0 - 9.1-29.9 QB ALA 67 - HB2 LEU 12 far 0 100 0 - 9.6-13.9 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 2.3-3.0 3.0=100 HG2 LYS 65 - HB2 LEU 12 far 0 87 0 - 8.4-15.8 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 - 5.3-9.9 QG1 VAL 20 - HB2 LEU 12 far 0 100 0 - 6.8-11.3 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 2.0-3.2 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 2.2-3.0 3.0=100 HA HIS 10 - HB3 LEU 12 far 0 71 0 - 5.7-9.2 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 10 assignments used, quality = 1.00: * HB2 LEU 12 + HB3 LEU 12 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 73 - HB3 LEU 12 far 0 83 0 - 5.6-12.5 HD2 LYS 14 - HB3 LEU 12 far 0 92 0 - 6.2-10.3 HD3 LYS 14 - HB3 LEU 12 far 0 90 0 - 7.5-10.5 HG LEU 87 - HB3 LEU 12 far 0 97 0 - 7.8-26.9 HD3 LYS 65 - HB3 LEU 12 far 0 87 0 - 8.3-16.8 HB2 LEU 87 - HB3 LEU 12 far 0 100 0 - 9.1-29.4 HG LEU 85 - HB3 LEU 12 far 0 99 0 - 9.2-24.9 HD2 LYS 65 - HB3 LEU 12 far 0 81 0 - 9.6-15.4 HB2 LYS 68 - HB3 LEU 12 far 0 100 0 - 9.9-14.6 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 3 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 - 8.6-17.2 HG2 LYS 65 - HB3 LEU 12 far 0 87 0 - 9.5-16.6 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 2.0-3.2 3.1=100 QG2 VAL 20 - HB3 LEU 12 far 0 90 0 - 5.7-10.2 QG1 VAL 20 - HB3 LEU 12 far 0 100 0 - 7.5-12.0 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 2.0-3.2 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 2.0-4.1 525=100, 523/3.0=72...(8) H PHE 80 + HG LEU 79 OK 67 67 100 100 3.9-5.0 379/374=77, 385/2.1=74...(12) 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 4 assignments used, quality = 1.00: * HA LEU 12 + HG LEU 12 OK 100 100 100 100 2.5-4.3 3.7=100 HA HIS 10 - HG LEU 12 poor 18 71 25 - 4.2-10.0 HA ARG 27 - HG LEU 79 far 0 65 0 - 6.8-9.7 HA ASN 24 - HG LEU 79 far 0 51 0 - 8.9-11.1 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 13 assignments used, quality = 1.00: * HB2 LEU 12 + HG LEU 12 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 23 - HG LEU 79 far 0 62 0 - 5.9-8.0 HG LEU 87 - HG LEU 12 far 0 97 0 - 7.3-29.0 HD3 LYS 14 - HG LEU 12 far 0 90 0 - 7.3-12.7 HD3 LYS 65 - HG LEU 12 far 0 87 0 - 7.5-15.1 HD2 LYS 14 - HG LEU 12 far 0 92 0 - 7.6-12.7 HG LEU 73 - HG LEU 12 far 0 83 0 - 7.9-11.2 HB2 LEU 87 - HG LEU 12 far 0 100 0 - 8.9-31.4 HD2 LYS 65 - HG LEU 12 far 0 81 0 - 9.0-14.9 HG LEU 87 - HG LEU 79 far 0 64 0 - 9.2-21.4 HG LEU 85 - HG LEU 79 far 0 68 0 - 9.5-21.3 HB2 LEU 87 - HG LEU 79 far 0 70 0 - 9.7-21.5 HB2 LYS 68 - HG LEU 12 far 0 100 0 - 9.8-13.9 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 6 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 5 98 5 - 4.0-7.6 QB ALA 89 - HG LEU 12 far 0 83 0 - 8.4-32.2 QB ALA 67 - HG LEU 12 far 0 100 0 - 9.2-13.8 HD3 LYS 56 - HG LEU 79 far 0 56 0 - 9.7-12.3 HB3 LYS 56 - HG LEU 79 far 0 69 0 - 9.8-10.8 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 - 5.6-7.3 QG2 VAL 20 - HG LEU 12 far 0 90 0 - 7.0-9.5 HG2 LYS 26 - HG LEU 79 far 0 69 0 - 7.6-8.7 QG1 VAL 20 - HG LEU 12 far 0 100 0 - 8.6-10.7 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 - 9.6-13.4 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 2.2-4.1 4.0=100 HA HIS 10 - QD1 LEU 12 far 11 71 15 - 3.8-8.4 Violated in 3 structures by 0.01 A. Peak 1189 from cnoeabs.peaks (1.60, 0.74, 24.91 ppm; 3.13 A): 1 out of 12 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 - 4.4-10.8 HD2 LYS 14 - QD1 LEU 12 far 0 92 0 - 5.4-10.6 HD3 LYS 65 - QD1 LEU 12 far 0 87 0 - 5.6-13.4 HG LEU 73 - QD1 LEU 12 far 0 83 0 - 6.2-9.9 HG LEU 87 - QD1 LEU 12 far 0 97 0 - 7.0-24.0 HD2 LYS 65 - QD1 LEU 12 far 0 81 0 - 7.0-13.2 HB2 LEU 87 - QD1 LEU 12 far 0 100 0 - 7.1-26.1 HG LEU 23 - QD1 LEU 12 far 0 96 0 - 8.9-15.1 HB2 LYS 68 - QD1 LEU 12 far 0 100 0 - 9.1-12.5 HB3 LEU 85 - QD1 LEU 12 far 0 99 0 - 9.5-21.7 HG LEU 85 - QD1 LEU 12 far 0 99 0 - 9.6-22.9 Violated in 6 structures by 0.01 A. Peak 1190 from cnoeabs.peaks (1.38, 0.74, 24.91 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 12 + QD1 LEU 12 OK 100 100 100 100 2.0-3.2 3.1=100 QB ALA 69 - QD1 LEU 12 far 0 98 0 - 4.5-7.2 QB ALA 89 - QD1 LEU 12 far 0 83 0 - 8.0-26.9 QB ALA 67 - QD1 LEU 12 far 0 100 0 - 9.1-12.4 HG2 LYS 91 - QD1 LEU 12 far 0 71 0 - 9.6-29.2 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 - 6.3-12.4 HB3 LEU 76 - QD1 LEU 12 far 0 100 0 - 6.3-13.8 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 2 assignments used, quality = 1.00: * H LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.1-4.3 527=97, 525/2.1=88...(7) H LYS 65 - QD2 LEU 12 far 0 97 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 1195 from cnoeabs.peaks (4.61, 0.66, 22.70 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.97: * HA LEU 12 + QD2 LEU 12 OK 97 100 100 97 2.0-3.4 1165=73, 3.0/1194=32...(11) HA HIS 10 - QD2 LEU 12 poor 7 71 30 34 3.1-6.9 4.7/4256=13, ~4269=9...(4) HA ASN 63 - QD2 LEU 12 far 0 92 0 - 10.0-14.1 Violated in 4 structures by 0.02 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 2.0-3.2 3.1=100 HD3 LYS 65 - QD2 LEU 12 far 0 87 0 - 4.5-11.1 HD3 LYS 14 - QD2 LEU 12 far 0 90 0 - 5.0-11.1 HG LEU 73 - QD2 LEU 12 far 0 83 0 - 5.6-8.7 HD2 LYS 14 - QD2 LEU 12 far 0 92 0 - 5.8-11.1 HD2 LYS 65 - QD2 LEU 12 far 0 81 0 - 5.8-12.1 HG LEU 87 - QD2 LEU 12 far 0 97 0 - 6.9-23.2 HB2 LYS 68 - QD2 LEU 12 far 0 100 0 - 7.1-10.5 HB2 LEU 87 - QD2 LEU 12 far 0 100 0 - 7.9-25.2 HB3 LEU 85 - QD2 LEU 12 far 0 99 0 - 9.1-22.4 Violated in 0 structures by 0.00 A. Peak 1197 from cnoeabs.peaks (1.38, 0.66, 22.70 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 12 + QD2 LEU 12 OK 100 100 100 100 2.0-3.2 3.1=100 QB ALA 69 - QD2 LEU 12 far 10 98 10 - 2.7-5.5 QB ALA 89 - QD2 LEU 12 far 0 83 0 - 7.4-26.2 QB ALA 67 - QD2 LEU 12 far 0 100 0 - 7.6-10.7 HG2 LYS 68 - QD2 LEU 12 far 0 99 0 - 9.1-12.2 HB2 LYS 64 - QD2 LEU 12 far 0 93 0 - 9.8-13.8 Violated in 4 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 - 5.6-10.8 HB3 LEU 76 - QD2 LEU 12 far 0 100 0 - 8.5-12.6 HB3 LYS 64 - QD2 LEU 12 far 0 76 0 - 9.9-13.6 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 5 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 - 4.7-7.5 QG1 VAL 20 - QD2 LEU 12 far 0 100 0 - 6.2-8.0 QD1 LEU 30 - QD2 LEU 12 far 0 73 0 - 9.9-11.9 HG2 LYS 26 - QD2 LEU 12 far 0 100 0 - 10.0-13.2 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 2.3-2.7 3.0=100 HA LYS 17 - HA THR 13 far 0 60 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 1204 from cnoeabs.peaks (1.10, 4.33, 60.93 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.97: * QG2 THR 13 + HA THR 13 OK 97 100 100 97 2.2-3.2 1210=92, 1209/3.0=40...(6) HG3 LYS 14 - HA THR 13 far 0 100 0 - 4.3-7.2 QG1 VAL 66 - HA THR 13 far 0 93 0 - 7.8-11.6 Violated in 7 structures by 0.04 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 2.7-4.0 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 2.3-2.7 3.0=100 HA MET 11 - HB THR 13 far 0 90 0 - 7.0-9.5 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 15 100 15 - 3.5-8.2 QG1 VAL 66 - HB THR 13 far 0 93 0 - 7.8-11.7 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 = 0.99: * H THR 13 + QG2 THR 13 OK 99 100 100 99 1.9-3.7 531=87, 3.0/1204=65...(10) H THR 13 - QG1 VAL 66 far 0 80 0 - 7.3-10.2 Violated in 1 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 = 1.00: * HA THR 13 + QG2 THR 13 OK 100 100 100 100 2.2-3.2 1204=100, 3.0/1209=42...(6) HA LYS 44 - QG2 THR 38 poor 16 63 25 - 2.9-6.9 HA ARG 45 - QG2 THR 38 poor 9 46 20 - 2.1-7.4 HA MET 11 - QG1 VAL 66 far 0 67 0 - 4.3-10.2 HA ARG 45 - QG1 VAL 66 far 0 60 0 - 5.9-7.7 HA MET 11 - QG2 THR 13 far 0 90 0 - 5.9-7.4 HA THR 13 - QG1 VAL 66 far 0 80 0 - 7.8-11.6 HA ILE 35 - QG2 THR 38 far 0 40 0 - 8.2-11.3 HA LYS 44 - QG1 VAL 66 far 0 80 0 - 8.4-10.9 Violated in 5 structures by 0.01 A. Peak 1211 from cnoeabs.peaks (4.48, 1.10, 21.44 ppm; 3.02 A): 2 out of 7 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 96 1.9-3.1 5378=50, 1.8/5379=49...(12) HA LYS 17 - QG2 THR 13 far 0 60 0 - 4.7-8.0 HA2 GLY 61 - QG2 THR 38 far 0 62 0 - 7.6-11.8 HB THR 13 - QG1 VAL 66 far 0 80 0 - 7.8-11.7 HA LYS 17 - QG1 VAL 66 far 0 41 0 - 9.7-12.2 HA2 GLY 61 - QG2 THR 13 far 0 99 0 - 9.9-14.3 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 2 assignments used, quality = 1.00: * H LYS 14 + HA LYS 14 OK 100 100 100 100 2.3-2.9 3.0=100 H SER 62 - HA LYS 91 far 0 90 0 - 8.0-40.7 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 8 assignments used, quality = 1.00: * HB2 LYS 14 + HA LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 14 + HA LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 - HA LYS 91 far 14 93 15 - 3.1-5.1 HD3 LYS 91 - HA LYS 91 far 14 93 15 - 2.2-5.0 HB3 LEU 73 - HA LYS 91 far 0 65 0 - 4.5-29.9 HG LEU 73 - HA LYS 91 far 0 57 0 - 6.9-30.2 HB3 LEU 73 - HA LYS 14 far 0 71 0 - 8.7-20.1 HG LEU 73 - HA LYS 14 far 0 63 0 - 9.2-17.9 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 8 assignments used, quality = 1.00: HB2 LYS 14 + HA LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 * HB3 LYS 14 + HA LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 91 - HA LYS 91 far 14 93 15 - 3.1-5.1 HD3 LYS 91 - HA LYS 91 far 14 93 15 - 2.2-5.0 HB3 LEU 73 - HA LYS 91 far 0 65 0 - 4.5-29.9 HG LEU 73 - HA LYS 91 far 0 57 0 - 6.9-30.2 HB3 LEU 73 - HA LYS 14 far 0 71 0 - 8.7-20.1 HG LEU 73 - HA LYS 14 far 0 63 0 - 9.2-17.9 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 5 assignments used, quality = 1.00: * HG2 LYS 14 + HA LYS 14 OK 100 100 100 100 2.2-4.2 4.0=100 QG2 THR 83 - HA LYS 14 far 0 97 0 - 6.2-18.6 HG2 ARG 45 - HA LYS 91 far 0 55 0 - 6.3-43.2 QG2 THR 83 - HA LYS 91 far 0 92 0 - 8.5-22.1 HG13 ILE 35 - HA LYS 91 far 0 57 0 - 9.6-40.3 Violated in 2 structures by 0.01 A. Peak 1218 from cnoeabs.peaks (1.10, 4.10, 57.39 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HG3 LYS 14 + HA LYS 14 OK 100 100 100 100 2.2-3.7 4.0=100 QG2 THR 13 - HA LYS 14 lone 5 100 25 19 3.6-5.8 ~4284=16, 1228/3.0=3 QG1 VAL 66 - HA LYS 91 far 0 81 0 - 7.2-31.5 QG2 THR 13 - HA LYS 91 far 0 96 0 - 7.9-23.0 QG2 THR 38 - HA LYS 91 far 0 79 0 - 8.1-39.0 QG1 VAL 66 - HA LYS 14 far 0 87 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 1219 from cnoeabs.peaks (1.58, 4.10, 57.39 ppm; 3.45 A): 2 out of 11 assignments used, quality = 0.99: * HD2 LYS 14 + HA LYS 14 OK 90 100 95 94 2.0-4.6 4.9=35, 1.8/1274=26...(23) HD3 LYS 14 + HA LYS 14 OK 89 100 95 94 2.1-4.8 4.9=35, 1.8/1264=26...(23) HG LEU 87 - HA LYS 14 far 3 68 5 - 4.3-22.9 HB2 LEU 12 - HA LYS 14 far 0 92 0 - 4.5-8.6 HB3 LEU 85 - HA LYS 14 far 0 99 0 - 6.3-23.8 HB3 LEU 85 - HA LYS 91 far 0 95 0 - 6.6-20.3 HB2 LEU 87 - HA LYS 14 far 0 92 0 - 6.7-25.7 HG LEU 85 - HA LYS 91 far 0 75 0 - 6.7-19.2 HG LEU 85 - HA LYS 14 far 0 81 0 - 7.1-22.3 HB2 LEU 87 - HA LYS 91 far 0 86 0 - 7.3-14.2 HG LEU 87 - HA LYS 91 far 0 63 0 - 7.4-15.6 Violated in 5 structures by 0.02 A. Peak 1220 from cnoeabs.peaks (1.58, 4.10, 57.39 ppm; 3.97 A): 2 out of 11 assignments used, quality = 1.00: HD2 LYS 14 + HA LYS 14 OK 98 100 100 98 2.0-4.6 4.9=53, 1.8/1274=35...(23) * HD3 LYS 14 + HA LYS 14 OK 98 100 100 98 2.1-4.8 4.9=53, 1.8/1264=35...(23) HB2 LEU 12 - HA LYS 14 far 9 90 10 - 4.5-8.6 HG LEU 87 - HA LYS 14 far 3 65 5 - 4.3-22.9 HB3 LEU 85 - HA LYS 14 far 0 99 0 - 6.3-23.8 HB3 LEU 85 - HA LYS 91 far 0 94 0 - 6.6-20.3 HB2 LEU 87 - HA LYS 14 far 0 90 0 - 6.7-25.7 HG LEU 85 - HA LYS 91 far 0 72 0 - 6.7-19.2 HG LEU 85 - HA LYS 14 far 0 78 0 - 7.1-22.3 HB2 LEU 87 - HA LYS 91 far 0 85 0 - 7.3-14.2 HG LEU 87 - HA LYS 91 far 0 60 0 - 7.4-15.6 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 2.2-3.6 4.0=100 H LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.2-4.1 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 4 assignments used, quality = 1.00: * HA LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 83 - HB3 LYS 14 far 0 73 0 - 4.1-21.8 HB THR 83 - HB2 LYS 14 far 0 73 0 - 4.5-20.7 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 5 assignments used, quality = 1.00: * HG2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 83 - HB3 LYS 14 far 5 97 5 - 4.0-18.1 QG2 THR 83 - HB2 LYS 14 far 0 97 0 - 4.8-17.2 HG3 LYS 26 - HB2 LYS 14 far 0 100 0 - 9.0-20.6 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 2.5-3.0 3.0=100 QG2 THR 13 - HB3 LYS 14 far 15 100 15 - 3.4-7.1 QG2 THR 13 - HB2 LYS 14 poor 7 100 25 29 3.0-6.5 1204/4284=21, ~4284=8 Violated in 0 structures by 0.00 A. Peak 1229 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 2.40 A): 4 out of 14 assignments used, quality = 0.79: HD2 LYS 14 + HB3 LYS 14 OK 40 100 50 80 2.0-4.2 3.6=28, 1219/3.0=12...(30) * HD2 LYS 14 + HB2 LYS 14 OK 36 100 45 80 2.0-4.1 3.6=28, 1219/3.0=12...(30) HD3 LYS 14 + HB2 LYS 14 OK 28 100 35 80 2.2-4.2 3.6=28, 1219/3.0=12...(30) HD3 LYS 14 + HB3 LYS 14 OK 24 100 30 80 2.2-4.1 3.6=28, 1219/3.0=12...(30) HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 4.2-21.6 HG LEU 85 - HB2 LYS 14 far 0 81 0 - 4.6-20.9 HG LEU 87 - HB2 LYS 14 far 0 68 0 - 4.6-20.3 HG LEU 85 - HB3 LYS 14 far 0 81 0 - 4.7-22.3 HB2 LEU 12 - HB2 LYS 14 far 0 92 0 - 5.1-9.8 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-22.5 HB2 LEU 12 - HB3 LYS 14 far 0 92 0 - 5.4-10.1 HG LEU 87 - HB3 LYS 14 far 0 68 0 - 6.2-21.3 HB2 LEU 87 - HB2 LYS 14 far 0 92 0 - 6.3-22.7 HB2 LEU 87 - HB3 LYS 14 far 0 92 0 - 7.8-23.6 Violated in 0 structures by 0.00 A. Peak 1230 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 2.96 A): 4 out of 14 assignments used, quality = 1.00: HD2 LYS 14 + HB2 LYS 14 OK 90 100 95 95 2.0-4.1 3.6=53, 1219/3.0=20...(30) HD3 LYS 14 + HB3 LYS 14 OK 86 100 90 95 2.2-4.1 3.6=53, 1219/3.0=20...(30) HD2 LYS 14 + HB3 LYS 14 OK 76 100 80 95 2.0-4.2 3.6=53, 1219/3.0=20...(30) * HD3 LYS 14 + HB2 LYS 14 OK 62 100 65 95 2.2-4.2 3.6=53, 1219/3.0=20...(30) HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 4.2-21.6 HG LEU 85 - HB2 LYS 14 far 0 78 0 - 4.6-20.9 HG LEU 87 - HB2 LYS 14 far 0 65 0 - 4.6-20.3 HG LEU 85 - HB3 LYS 14 far 0 78 0 - 4.7-22.3 HB2 LEU 12 - HB2 LYS 14 far 0 90 0 - 5.1-9.8 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-22.5 HB2 LEU 12 - HB3 LYS 14 far 0 90 0 - 5.4-10.1 HG LEU 87 - HB3 LYS 14 far 0 65 0 - 6.2-21.3 HB2 LEU 87 - HB2 LYS 14 far 0 90 0 - 6.3-22.7 HB2 LEU 87 - HB3 LYS 14 far 0 90 0 - 7.8-23.6 Violated in 0 structures by 0.00 A. Peak 1231 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.35 A): 4 out of 6 assignments used, quality = 1.00: * HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.8-5.2 4.9=70, 1287/3.0=38...(30) HE2 LYS 14 + HB3 LYS 14 OK 95 100 95 100 2.1-5.3 4.9=70, 1287/3.0=38...(30) HE3 LYS 14 + HB2 LYS 14 OK 95 100 95 100 2.5-5.3 4.9=70, 1297/3.0=38...(30) HE3 LYS 14 + HB3 LYS 14 OK 95 100 95 100 3.2-5.4 4.9=70, 1297/3.0=38...(30) HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 7.8-24.6 HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.0-23.6 Violated in 0 structures by 0.00 A. Peak 1232 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.35 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.8-5.2 4.9=70, 1287/3.0=38...(30) * HE3 LYS 14 + HB2 LYS 14 OK 95 100 95 100 2.5-5.3 4.9=70, 1297/3.0=38...(30) HE3 LYS 14 + HB3 LYS 14 OK 95 100 95 100 3.2-5.4 4.9=70, 1297/3.0=38...(30) HE2 LYS 14 + HB3 LYS 14 OK 95 100 95 100 2.1-5.3 4.9=70, 1287/3.0=38...(30) HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 7.8-24.6 HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.0-23.6 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 2.2-3.6 4.0=100 * H LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.2-4.1 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 4 assignments used, quality = 1.00: HA LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 * HA LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HB THR 83 - HB3 LYS 14 far 0 73 0 - 4.1-21.8 HB THR 83 - HB2 LYS 14 far 0 73 0 - 4.5-20.7 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 5 assignments used, quality = 1.00: HG2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.2-2.9 3.0=100 * HG2 LYS 14 + HB3 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 THR 83 - HB3 LYS 14 far 5 97 5 - 4.0-18.1 QG2 THR 83 - HB2 LYS 14 far 0 97 0 - 4.8-17.2 HG3 LYS 26 - HB2 LYS 14 far 0 100 0 - 9.0-20.6 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 2.5-3.0 3.0=100 QG2 THR 13 - HB3 LYS 14 far 15 100 15 - 3.4-7.1 QG2 THR 13 - HB2 LYS 14 poor 7 100 25 29 3.0-6.5 1204/4284=21, ~4284=8 Violated in 0 structures by 0.00 A. Peak 1239 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 2.40 A): 4 out of 14 assignments used, quality = 0.79: * HD2 LYS 14 + HB3 LYS 14 OK 40 100 50 80 2.0-4.2 3.6=28, 1219/3.0=12...(30) HD2 LYS 14 + HB2 LYS 14 OK 36 100 45 80 2.0-4.1 3.6=28, 1219/3.0=12...(30) HD3 LYS 14 + HB2 LYS 14 OK 28 100 35 80 2.2-4.2 3.6=28, 1219/3.0=12...(30) HD3 LYS 14 + HB3 LYS 14 OK 24 100 30 80 2.2-4.1 3.6=28, 1219/3.0=12...(30) HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 4.2-21.6 HG LEU 85 - HB2 LYS 14 far 0 81 0 - 4.6-20.9 HG LEU 87 - HB2 LYS 14 far 0 68 0 - 4.6-20.3 HG LEU 85 - HB3 LYS 14 far 0 81 0 - 4.7-22.3 HB2 LEU 12 - HB2 LYS 14 far 0 92 0 - 5.1-9.8 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-22.5 HB2 LEU 12 - HB3 LYS 14 far 0 92 0 - 5.4-10.1 HG LEU 87 - HB3 LYS 14 far 0 68 0 - 6.2-21.3 HB2 LEU 87 - HB2 LYS 14 far 0 92 0 - 6.3-22.7 HB2 LEU 87 - HB3 LYS 14 far 0 92 0 - 7.8-23.6 Violated in 0 structures by 0.00 A. Peak 1240 from cnoeabs.peaks (1.58, 1.65, 31.92 ppm; 2.96 A): 4 out of 14 assignments used, quality = 1.00: HD2 LYS 14 + HB2 LYS 14 OK 90 100 95 95 2.0-4.1 3.6=53, 1219/3.0=20...(30) * HD3 LYS 14 + HB3 LYS 14 OK 86 100 90 95 2.2-4.1 3.6=53, 1219/3.0=20...(30) HD2 LYS 14 + HB3 LYS 14 OK 76 100 80 95 2.0-4.2 3.6=53, 1219/3.0=20...(30) HD3 LYS 14 + HB2 LYS 14 OK 62 100 65 95 2.2-4.2 3.6=53, 1219/3.0=20...(30) HB3 LEU 85 - HB2 LYS 14 far 0 99 0 - 4.2-21.6 HG LEU 85 - HB2 LYS 14 far 0 78 0 - 4.6-20.9 HG LEU 87 - HB2 LYS 14 far 0 65 0 - 4.6-20.3 HG LEU 85 - HB3 LYS 14 far 0 78 0 - 4.7-22.3 HB2 LEU 12 - HB2 LYS 14 far 0 90 0 - 5.1-9.8 HB3 LEU 85 - HB3 LYS 14 far 0 99 0 - 5.4-22.5 HB2 LEU 12 - HB3 LYS 14 far 0 90 0 - 5.4-10.1 HG LEU 87 - HB3 LYS 14 far 0 65 0 - 6.2-21.3 HB2 LEU 87 - HB2 LYS 14 far 0 90 0 - 6.3-22.7 HB2 LEU 87 - HB3 LYS 14 far 0 90 0 - 7.8-23.6 Violated in 0 structures by 0.00 A. Peak 1241 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.35 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.8-5.2 4.9=70, 1287/3.0=38...(30) * HE2 LYS 14 + HB3 LYS 14 OK 95 100 95 100 2.1-5.3 4.9=70, 1287/3.0=38...(30) HE3 LYS 14 + HB2 LYS 14 OK 95 100 95 100 2.5-5.3 4.9=70, 1297/3.0=38...(30) HE3 LYS 14 + HB3 LYS 14 OK 95 100 95 100 3.2-5.4 4.9=70, 1297/3.0=38...(30) HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 7.8-24.6 HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.0-23.6 Violated in 0 structures by 0.00 A. Peak 1242 from cnoeabs.peaks (2.91, 1.65, 31.92 ppm; 4.35 A): 4 out of 6 assignments used, quality = 1.00: HE2 LYS 14 + HB2 LYS 14 OK 100 100 100 100 2.8-5.2 4.9=70, 1287/3.0=38...(30) HE3 LYS 14 + HB2 LYS 14 OK 95 100 95 100 2.5-5.3 4.9=70, 1297/3.0=38...(30) * HE3 LYS 14 + HB3 LYS 14 OK 95 100 95 100 3.2-5.4 4.9=70, 1297/3.0=38...(30) HE2 LYS 14 + HB3 LYS 14 OK 95 100 95 100 2.1-5.3 4.9=70, 1287/3.0=38...(30) HB3 PHE 80 - HB3 LYS 14 far 0 100 0 - 7.8-24.6 HB3 PHE 80 - HB2 LYS 14 far 0 100 0 - 8.0-23.6 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 2 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 - 6.4-12.2 Violated in 0 structures by 0.00 A. Peak 1244 from cnoeabs.peaks (4.10, 1.20, 23.95 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.3-3.9 1673=100, 1672/1.8=69...(17) * HA LYS 14 + HG2 LYS 14 OK 95 100 100 95 2.2-4.2 4.0=77, 1219/3.0=29...(13) HB2 SER 62 - HG3 LYS 44 far 3 56 5 - 4.4-13.6 HB THR 83 - HG2 LYS 14 far 0 73 0 - 5.1-23.3 HA3 GLY 61 - HG3 LYS 44 far 0 44 0 - 8.1-12.6 HB THR 83 - HG3 LYS 26 far 0 72 0 - 8.7-17.4 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: * HB2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 73 - HG2 LYS 14 far 0 71 0 - 8.1-21.3 HG3 ARG 28 - HG3 LYS 26 far 0 89 0 - 8.3-12.1 HG LEU 73 - HG2 LYS 14 far 0 63 0 - 8.8-19.3 HB2 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.0-20.6 HD3 LYS 91 - HG2 LYS 14 far 0 97 0 - 9.1-29.3 HG LEU 73 - HG3 LYS 26 far 0 62 0 - 9.5-12.2 HB3 LEU 73 - HG3 LYS 26 far 0 70 0 - 9.6-12.9 HG2 ARG 28 - HG3 LYS 26 far 0 92 0 - 9.7-11.1 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: HB2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.2-2.9 3.0=100 * HB3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 73 - HG2 LYS 14 far 0 71 0 - 8.1-21.3 HG3 ARG 28 - HG3 LYS 26 far 0 89 0 - 8.3-12.1 HG LEU 73 - HG2 LYS 14 far 0 63 0 - 8.8-19.3 HB2 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.0-20.6 HD3 LYS 91 - HG2 LYS 14 far 0 97 0 - 9.1-29.3 HG LEU 73 - HG3 LYS 26 far 0 62 0 - 9.5-12.2 HB3 LEU 73 - HG3 LYS 26 far 0 70 0 - 9.6-12.9 HG2 ARG 28 - HG3 LYS 26 far 0 92 0 - 9.7-11.1 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 - 4.4-7.5 QG2 THR 38 - HG3 LYS 44 far 0 55 0 - 4.7-9.1 QG2 THR 13 - HG3 LYS 26 far 0 99 0 - 6.4-16.4 QG1 VAL 66 - HG3 LYS 44 far 0 56 0 - 7.8-12.9 QG1 VAL 66 - HG2 LYS 14 far 0 87 0 - 9.9-15.8 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 12 assignments used, quality = 1.00: * HD2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 23 - HG3 LYS 26 far 0 64 0 - 4.4-7.1 HB3 LEU 85 - HG2 LYS 14 far 0 99 0 - 5.2-23.2 HG LEU 85 - HG2 LYS 14 far 0 81 0 - 5.5-23.1 HG LEU 87 - HG2 LYS 14 far 0 68 0 - 5.7-21.8 HB2 LEU 87 - HG2 LYS 14 far 0 92 0 - 6.2-24.5 HB2 LEU 12 - HG2 LYS 14 far 0 92 0 - 6.3-11.9 HD2 LYS 65 - HG3 LYS 44 far 0 71 0 - 9.0-20.7 HD3 LYS 65 - HG3 LYS 44 far 0 72 0 - 9.1-20.1 HD2 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.6-23.0 HD3 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.8-23.9 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 12 assignments used, quality = 1.00: * HD3 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 23 - HG3 LYS 26 far 0 62 0 - 4.4-7.1 HB3 LEU 85 - HG2 LYS 14 far 0 99 0 - 5.2-23.2 HG LEU 85 - HG2 LYS 14 far 0 78 0 - 5.5-23.1 HG LEU 87 - HG2 LYS 14 far 0 65 0 - 5.7-21.8 HB2 LEU 87 - HG2 LYS 14 far 0 90 0 - 6.2-24.5 HB2 LEU 12 - HG2 LYS 14 far 0 90 0 - 6.3-11.9 HD2 LYS 65 - HG3 LYS 44 far 0 71 0 - 9.0-20.7 HD3 LYS 65 - HG3 LYS 44 far 0 72 0 - 9.1-20.1 HD2 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.6-23.0 HD3 LYS 14 - HG3 LYS 26 far 0 100 0 - 9.8-23.9 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 10 assignments used, quality = 1.00: * HE2 LYS 14 + HG2 LYS 14 OK 100 100 100 100 2.0-3.8 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 far 11 72 15 - 4.5-14.7 HB3 PHE 80 - HG3 LYS 26 far 0 100 0 - 6.0-7.5 HB2 ASN 24 - HG3 LYS 26 far 0 97 0 - 6.2-8.4 HE3 LYS 14 - HG3 LYS 26 far 0 100 0 - 7.9-24.9 HE2 LYS 14 - HG3 LYS 26 far 0 100 0 - 8.9-24.5 HB3 PHE 80 - HG2 LYS 14 far 0 100 0 - 8.9-26.1 HE3 LYS 65 - HG3 LYS 44 far 0 38 0 - 9.4-22.0 HB2 ASP 53 - HG3 LYS 26 far 0 89 0 - 9.7-12.6 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 11 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 2.0-3.8 3.9=100 HB2 ASN 63 - HG3 LYS 44 far 11 72 15 - 4.5-14.7 HB3 PHE 80 - HG3 LYS 26 far 0 100 0 - 6.0-7.5 HB2 ASN 24 - HG3 LYS 26 far 0 95 0 - 6.2-8.4 HE3 LYS 14 - HG3 LYS 26 far 0 100 0 - 7.9-24.9 HE2 LYS 14 - HG3 LYS 26 far 0 100 0 - 8.9-24.5 HB3 PHE 80 - HG2 LYS 14 far 0 100 0 - 8.9-26.1 HE3 LYS 65 - HG3 LYS 44 far 0 44 0 - 9.4-22.0 HE2 LYS 65 - HG3 LYS 44 far 0 36 0 - 9.4-20.6 HB2 ASP 53 - HG3 LYS 26 far 0 94 0 - 9.7-12.6 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 2 assignments used, quality = 1.00: * HA LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.7 4.0=100 HB THR 83 - HG3 LYS 14 far 4 73 5 - 4.7-22.3 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 5 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 2.5-3.0 3.0=100 HB3 LEU 73 - HG3 LYS 14 far 0 71 0 - 8.1-20.9 HG LEU 73 - HG3 LYS 14 far 0 63 0 - 8.9-18.9 HD3 LYS 91 - HG3 LYS 14 far 0 97 0 - 9.3-29.8 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 5 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 2.5-3.0 3.0=100 HB3 LEU 73 - HG3 LYS 14 far 0 71 0 - 8.1-20.9 HG LEU 73 - HG3 LYS 14 far 0 63 0 - 8.9-18.9 HD3 LYS 91 - HG3 LYS 14 far 0 97 0 - 9.3-29.8 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 2 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 - 4.6-18.8 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 2.2-3.0 3.0=100 HB3 LEU 85 - HG3 LYS 14 far 0 99 0 - 4.8-24.3 HB2 LEU 87 - HG3 LYS 14 far 0 92 0 - 5.3-24.3 HG LEU 87 - HG3 LYS 14 far 0 68 0 - 6.1-22.7 HG LEU 85 - HG3 LYS 14 far 0 81 0 - 6.3-22.1 HB2 LEU 12 - HG3 LYS 14 far 0 92 0 - 6.4-11.2 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: * HD3 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 14 + HG3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 85 - HG3 LYS 14 far 0 99 0 - 4.8-24.3 HB2 LEU 87 - HG3 LYS 14 far 0 90 0 - 5.3-24.3 HG LEU 87 - HG3 LYS 14 far 0 65 0 - 6.1-22.7 HG LEU 85 - HG3 LYS 14 far 0 78 0 - 6.3-22.1 HB2 LEU 12 - HG3 LYS 14 far 0 90 0 - 6.4-11.2 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 2.2-4.1 3.9=100 HB3 PHE 80 - HG3 LYS 14 far 0 100 0 - 8.1-25.4 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 2.2-4.1 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 - 8.1-25.4 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 8 assignments used, quality = 1.00: * HA LYS 14 + HD2 LYS 14 OK 99 100 100 99 2.0-4.6 4.9=60, 1219/1.8=46...(23) HA LYS 14 + HD3 LYS 14 OK 99 100 100 99 2.1-4.8 4.9=60, 1219/1.8=46...(23) HB THR 83 - HD3 LYS 14 far 0 73 0 - 5.3-24.4 HB THR 83 - HD2 LYS 14 far 0 73 0 - 5.5-23.1 HB2 SER 62 - HD3 LYS 65 far 0 86 0 - 6.3-12.3 HB2 SER 62 - HD2 LYS 65 far 0 85 0 - 6.8-11.1 HA3 GLY 61 - HD3 LYS 65 far 0 70 0 - 7.4-13.1 HA3 GLY 61 - HD2 LYS 65 far 0 69 0 - 7.9-13.1 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 11 assignments used, quality = 1.00: * HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.1 3.6=99, 1.8/1229=31...(30) HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.2 3.6=99, 3.0/1219=30...(30) HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1239/1.8=31...(30) HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.2 3.6=99, 3.0/1219=30...(30) HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.0-20.4 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 8.2-21.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.2-22.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 8.6-23.1 HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 9.8-30.1 HG LEU 73 - HD3 LYS 65 far 0 62 0 - 9.9-15.1 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 10.0-30.5 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 11 assignments used, quality = 1.00: HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.1 3.6=99, 1.8/1229=31...(30) * HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.2 3.6=99, 3.0/1219=30...(30) HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1239/1.8=31...(30) HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.2 3.6=99, 3.0/1219=30...(30) HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.0-20.4 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 8.2-21.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.2-22.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 8.6-23.1 HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 9.8-30.1 HG LEU 73 - HD3 LYS 65 far 0 62 0 - 9.9-15.1 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 10.0-30.5 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 2.4-3.0 3.0=100 HG2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 68 - HD2 LYS 65 far 3 69 5 - 3.1-8.0 QG2 THR 83 - HD2 LYS 14 far 0 97 0 - 4.1-19.2 QG2 THR 83 - HD3 LYS 14 far 0 97 0 - 4.4-20.3 HD3 LYS 68 - HD3 LYS 65 far 0 70 0 - 4.6-8.4 HD2 LYS 68 - HD2 LYS 65 far 0 71 0 - 4.6-9.7 HD2 LYS 68 - HD3 LYS 65 far 0 73 0 - 6.0-10.1 QD1 LEU 34 - HD2 LYS 65 far 0 90 0 - 8.3-11.4 QD1 LEU 34 - HD3 LYS 65 far 0 91 0 - 8.4-12.0 HG3 LYS 44 - HD2 LYS 65 far 0 71 0 - 9.0-20.7 HG3 LYS 44 - HD3 LYS 65 far 0 73 0 - 9.1-20.1 HG3 LYS 26 - HD2 LYS 14 far 0 100 0 - 9.6-23.0 HG3 LYS 26 - HD3 LYS 14 far 0 100 0 - 9.8-23.9 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 8 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 2.2-3.0 3.0=100 QG2 THR 13 - HD3 LYS 14 far 10 100 10 - 3.9-8.4 QG2 THR 13 - HD2 LYS 14 far 0 100 0 - 4.2-8.0 QG1 VAL 66 - HD3 LYS 65 far 0 86 0 - 6.0-8.6 QG1 VAL 66 - HD2 LYS 65 far 0 85 0 - 6.3-8.5 QG2 THR 13 - HD3 LYS 65 far 0 100 0 - 8.1-13.8 QG2 THR 13 - HD2 LYS 65 far 0 99 0 - 9.5-14.3 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; 2.69 A): 6 out of 10 assignments used, quality = 1.00: * HE2 LYS 14 + HD2 LYS 14 OK 94 100 100 94 2.5-3.0 3.0=73, 1287/3.0=15...(20) HE2 LYS 14 + HD3 LYS 14 OK 94 100 100 94 2.2-3.0 3.0=73, 1287/3.0=15...(20) HE3 LYS 14 + HD2 LYS 14 OK 93 100 100 93 2.2-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 14 + HD3 LYS 14 OK 93 100 100 93 2.5-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 65 + HD3 LYS 65 OK 60 62 100 97 2.5-3.0 3.0=76, 1.8/2984=13...(37) HE3 LYS 65 + HD2 LYS 65 OK 59 61 100 97 2.2-3.0 3.0=76, 1.8/2984=13...(37) HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.5-8.3 HB2 ASN 63 - HD2 LYS 65 far 5 99 5 - 2.9-8.3 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.7-26.2 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 9.4-27.3 Violated in 0 structures by 0.00 A. Peak 1272 from cnoeabs.peaks (2.91, 1.58, 28.78 ppm; 2.69 A): 8 out of 12 assignments used, quality = 1.00: HE2 LYS 14 + HD2 LYS 14 OK 94 100 100 94 2.5-3.0 3.0=73, 1287/3.0=15...(20) HE2 LYS 14 + HD3 LYS 14 OK 94 100 100 94 2.2-3.0 3.0=73, 1287/3.0=15...(20) * HE3 LYS 14 + HD2 LYS 14 OK 93 100 100 93 2.2-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 14 + HD3 LYS 14 OK 93 100 100 93 2.5-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 65 + HD3 LYS 65 OK 68 70 100 97 2.5-3.0 3.0=76, 1.8/2984=13...(37) HE3 LYS 65 + HD2 LYS 65 OK 67 69 100 97 2.2-3.0 3.0=76, 1.8/2984=13...(37) HE2 LYS 65 + HD3 LYS 65 OK 58 60 100 97 2.2-3.0 3.0=76, 1.8/2984=13...(37) HE2 LYS 65 + HD2 LYS 65 OK 56 58 100 97 2.3-3.0 3.0=76, 1.8/2983=13...(37) HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.5-8.3 HB2 ASN 63 - HD2 LYS 65 far 5 99 5 - 2.9-8.3 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.7-26.2 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 9.4-27.3 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 8 assignments used, quality = 1.00: HA LYS 14 + HD2 LYS 14 OK 99 100 100 99 2.0-4.6 4.9=60, 1219/1.8=46...(23) * HA LYS 14 + HD3 LYS 14 OK 99 100 100 99 2.1-4.8 4.9=60, 1219/1.8=46...(23) HB THR 83 - HD3 LYS 14 far 0 73 0 - 5.3-24.4 HB THR 83 - HD2 LYS 14 far 0 73 0 - 5.5-23.1 HB2 SER 62 - HD3 LYS 65 far 0 87 0 - 6.3-12.3 HB2 SER 62 - HD2 LYS 65 far 0 86 0 - 6.8-11.1 HA3 GLY 61 - HD3 LYS 65 far 0 71 0 - 7.4-13.1 HA3 GLY 61 - HD2 LYS 65 far 0 70 0 - 7.9-13.1 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 11 assignments used, quality = 1.00: HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1239/1.8=31...(30) * HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.2 3.6=99, 3.0/1219=30...(30) HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.1 3.6=99, 1.8/1229=31...(30) HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.2 3.6=99, 3.0/1219=30...(30) HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.0-20.4 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 8.2-21.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.2-22.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 8.6-23.1 HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 9.8-30.1 HG LEU 73 - HD3 LYS 65 far 0 63 0 - 9.9-15.1 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 10.0-30.5 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 11 assignments used, quality = 1.00: * HB3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.1 3.6=99, 1239/1.8=31...(30) HB2 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-4.2 3.6=99, 3.0/1219=30...(30) HB2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.1 3.6=99, 1.8/1229=31...(30) HB3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.0-4.2 3.6=99, 3.0/1219=30...(30) HG LEU 73 - HD2 LYS 14 far 0 63 0 - 8.0-20.4 HG LEU 73 - HD3 LYS 14 far 0 63 0 - 8.2-21.0 HB3 LEU 73 - HD2 LYS 14 far 0 71 0 - 8.2-22.5 HB3 LEU 73 - HD3 LYS 14 far 0 71 0 - 8.6-23.1 HD3 LYS 91 - HD2 LYS 14 far 0 97 0 - 9.8-30.1 HG LEU 73 - HD3 LYS 65 far 0 63 0 - 9.9-15.1 HD3 LYS 91 - HD3 LYS 14 far 0 97 0 - 10.0-30.5 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 2.3-3.0 3.0=100 HG2 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 LYS 68 - HD2 LYS 65 far 3 70 5 - 3.1-8.0 QG2 THR 83 - HD2 LYS 14 far 0 97 0 - 4.1-19.2 QG2 THR 83 - HD3 LYS 14 far 0 97 0 - 4.4-20.3 HD3 LYS 68 - HD3 LYS 65 far 0 71 0 - 4.6-8.4 HD2 LYS 68 - HD2 LYS 65 far 0 72 0 - 4.6-9.7 HD2 LYS 68 - HD3 LYS 65 far 0 73 0 - 6.0-10.1 QD1 LEU 34 - HD2 LYS 65 far 0 91 0 - 8.3-11.4 QD1 LEU 34 - HD3 LYS 65 far 0 92 0 - 8.4-12.0 HG3 LYS 44 - HD2 LYS 65 far 0 72 0 - 9.0-20.7 HG3 LYS 44 - HD3 LYS 65 far 0 73 0 - 9.1-20.1 HG3 LYS 26 - HD2 LYS 14 far 0 100 0 - 9.6-23.0 HG3 LYS 26 - HD3 LYS 14 far 0 100 0 - 9.8-23.9 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 8 assignments used, quality = 1.00: * HG3 LYS 14 + HD3 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 14 + HD2 LYS 14 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 THR 13 - HD3 LYS 14 far 10 100 10 - 3.9-8.4 QG2 THR 13 - HD2 LYS 14 far 0 100 0 - 4.2-8.0 QG1 VAL 66 - HD3 LYS 65 far 0 87 0 - 6.0-8.6 QG1 VAL 66 - HD2 LYS 65 far 0 86 0 - 6.3-8.5 QG2 THR 13 - HD3 LYS 65 far 0 100 0 - 8.1-13.8 QG2 THR 13 - HD2 LYS 65 far 0 99 0 - 9.5-14.3 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; 2.69 A): 6 out of 10 assignments used, quality = 1.00: * HE2 LYS 14 + HD3 LYS 14 OK 94 100 100 94 2.2-3.0 3.0=73, 1287/3.0=15...(20) HE2 LYS 14 + HD2 LYS 14 OK 94 100 100 94 2.5-3.0 3.0=73, 1287/3.0=15...(20) HE3 LYS 14 + HD2 LYS 14 OK 93 100 100 93 2.2-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 14 + HD3 LYS 14 OK 93 100 100 93 2.5-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 65 + HD3 LYS 65 OK 60 63 100 97 2.5-3.0 3.0=76, 1.8/2983=13...(37) HE3 LYS 65 + HD2 LYS 65 OK 59 62 100 97 2.2-3.0 3.0=76, 1.8/2983=13...(37) HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.5-8.3 HB2 ASN 63 - HD2 LYS 65 far 5 100 5 - 2.9-8.3 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.7-26.2 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 9.4-27.3 Violated in 0 structures by 0.00 A. Peak 1282 from cnoeabs.peaks (2.91, 1.58, 28.78 ppm; 2.69 A): 8 out of 12 assignments used, quality = 1.00: HE2 LYS 14 + HD3 LYS 14 OK 94 100 100 94 2.2-3.0 3.0=73, 1287/3.0=15...(20) HE2 LYS 14 + HD2 LYS 14 OK 94 100 100 94 2.5-3.0 3.0=73, 1287/3.0=15...(20) HE3 LYS 14 + HD2 LYS 14 OK 93 100 100 93 2.2-3.0 3.0=73, 1297/3.0=15...(19) * HE3 LYS 14 + HD3 LYS 14 OK 93 100 100 93 2.5-3.0 3.0=73, 1297/3.0=15...(19) HE3 LYS 65 + HD3 LYS 65 OK 68 71 100 97 2.5-3.0 3.0=76, 1.8/2983=13...(37) HE3 LYS 65 + HD2 LYS 65 OK 67 70 100 97 2.2-3.0 3.0=76, 1.8/2983=13...(37) HE2 LYS 65 + HD3 LYS 65 OK 58 60 100 97 2.2-3.0 3.0=76, 1.8/2984=13...(37) HE2 LYS 65 + HD2 LYS 65 OK 57 59 100 97 2.3-3.0 3.0=76, 1.8/2983=13...(37) HB2 ASN 63 - HD3 LYS 65 far 5 100 5 - 3.5-8.3 HB2 ASN 63 - HD2 LYS 65 far 5 99 5 - 2.9-8.3 HB3 PHE 80 - HD2 LYS 14 far 0 100 0 - 8.7-26.2 HB3 PHE 80 - HD3 LYS 14 far 0 100 0 - 9.4-27.3 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 7 assignments used, quality = 1.00: * HA LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.0-5.9 6.6=49, 1219/3.0=47...(23) HA LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.0-6.1 6.6=49, 1219/3.0=47...(23) HB THR 83 - HE2 LYS 14 poor 15 73 20 - 4.4-24.0 HB THR 83 - HE3 LYS 14 far 7 73 10 - 4.0-24.5 HB2 SER 62 - HE3 LYS 65 far 0 48 0 - 7.4-11.6 HA3 GLY 61 - HE3 LYS 65 far 0 37 0 - 9.1-14.1 HA LYS 26 - HE3 LYS 14 far 0 100 0 - 9.7-27.2 Violated in 1 structures by 0.00 A. Peak 1285 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 3.86 A): 4 out of 12 assignments used, quality = 1.00: * HB2 LYS 14 + HE2 LYS 14 OK 90 100 90 100 2.8-5.2 4.9=48, 3.0/1287=32...(30) HB3 LYS 14 + HE2 LYS 14 OK 85 100 85 100 2.1-5.3 4.9=48, 3.0/1287=32...(30) HB2 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.5-5.3 4.9=48, 3.0/1287=32...(30) HB3 LYS 14 + HE3 LYS 14 OK 75 100 75 100 3.2-5.4 4.9=48, 3.0/1287=32...(30) HD3 LYS 91 - HE2 LYS 14 far 0 97 0 - 7.3-29.2 HD3 LYS 91 - HE3 LYS 14 far 0 97 0 - 7.9-30.6 HB3 LEU 73 - HE3 LYS 14 far 0 70 0 - 8.9-23.9 HD2 LYS 91 - HE2 LYS 14 far 0 98 0 - 9.0-29.2 HG LEU 73 - HE2 LYS 14 far 0 63 0 - 9.1-20.9 HG LEU 73 - HE3 LYS 14 far 0 62 0 - 9.3-21.9 HD2 LYS 91 - HE3 LYS 14 far 0 98 0 - 9.6-30.8 HB3 LEU 73 - HE2 LYS 14 far 0 71 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 1286 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 3.86 A): 4 out of 12 assignments used, quality = 1.00: HB2 LYS 14 + HE2 LYS 14 OK 90 100 90 100 2.8-5.2 4.9=48, 3.0/1287=32...(30) * HB3 LYS 14 + HE2 LYS 14 OK 85 100 85 100 2.1-5.3 4.9=48, 3.0/1287=32...(30) HB2 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.5-5.3 4.9=48, 3.0/1287=32...(30) HB3 LYS 14 + HE3 LYS 14 OK 75 100 75 100 3.2-5.4 4.9=48, 3.0/1287=32...(30) HD3 LYS 91 - HE2 LYS 14 far 0 97 0 - 7.3-29.2 HD3 LYS 91 - HE3 LYS 14 far 0 97 0 - 7.9-30.6 HB3 LEU 73 - HE3 LYS 14 far 0 70 0 - 8.9-23.9 HD2 LYS 91 - HE2 LYS 14 far 0 98 0 - 9.0-29.2 HG LEU 73 - HE2 LYS 14 far 0 63 0 - 9.1-20.9 HG LEU 73 - HE3 LYS 14 far 0 62 0 - 9.3-21.9 HD2 LYS 91 - HE3 LYS 14 far 0 98 0 - 9.6-30.8 HB3 LEU 73 - HE2 LYS 14 far 0 71 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 1287 from cnoeabs.peaks (1.20, 2.91, 41.78 ppm; 3.58 A): 2 out of 10 assignments used, quality = 1.00: * HG2 LYS 14 + HE2 LYS 14 OK 99 100 100 99 2.0-3.8 3.9=74, 1.8/1288=33...(41) HG2 LYS 14 + HE3 LYS 14 OK 99 100 100 99 2.1-4.2 3.9=74, 1.8/1288=33...(37) QG2 THR 83 - HE2 LYS 14 far 14 97 15 - 2.5-20.1 QG2 THR 83 - HE3 LYS 14 far 14 96 15 - 3.5-20.4 HD3 LYS 68 - HE3 LYS 65 poor 9 37 25 - 3.5-8.5 HD2 LYS 68 - HE3 LYS 65 far 0 39 0 - 5.1-10.2 QD1 LEU 34 - HE3 LYS 65 far 0 52 0 - 7.8-11.6 HG3 LYS 26 - HE3 LYS 14 far 0 100 0 - 7.9-24.9 HG3 LYS 26 - HE2 LYS 14 far 0 100 0 - 8.9-24.5 HG3 LYS 44 - HE3 LYS 65 far 0 39 0 - 9.4-22.0 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 7 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=41...(41) HG3 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.2-4.1 3.9=92, 1.8/1287=40...(37) QG2 THR 13 - HE2 LYS 14 far 5 100 5 - 4.0-9.0 QG2 THR 13 - HE3 LYS 14 far 5 100 5 - 3.8-9.1 QG1 VAL 66 - HE3 LYS 65 far 0 48 0 - 6.8-9.5 QG2 THR 13 - HE3 LYS 65 far 0 62 0 - 9.5-15.2 QG1 VAL 66 - HE3 LYS 14 far 0 86 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 1289 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.77 A): 6 out of 17 assignments used, quality = 1.00: * HD2 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.5-3.0 3.0=80, 3.0/1287=16...(20) HD3 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.2-3.0 3.0=80, 3.0/1287=16...(20) HD2 LYS 14 + HE3 LYS 14 OK 95 100 100 95 2.2-3.0 3.0=80, 3.0/1287=16...(20) HD3 LYS 14 + HE3 LYS 14 OK 95 100 100 95 2.5-3.0 3.0=80, 3.0/1287=16...(20) HD3 LYS 65 + HE3 LYS 65 OK 61 62 100 98 2.5-3.0 3.0=82, 2975/1.8=13...(37) HD2 LYS 65 + HE3 LYS 65 OK 60 61 100 98 2.2-3.0 3.0=82, 2975/1.8=13...(37) HB2 LEU 87 - HE3 LYS 14 far 0 91 0 - 3.8-23.7 HB2 LYS 68 - HE3 LYS 65 far 0 47 0 - 4.4-8.6 HB2 LEU 87 - HE2 LYS 14 far 0 92 0 - 4.5-23.7 HG LEU 87 - HE3 LYS 14 far 0 68 0 - 5.0-21.7 HG LEU 87 - HE2 LYS 14 far 0 68 0 - 5.7-22.1 HB3 LEU 85 - HE2 LYS 14 far 0 99 0 - 6.0-23.5 HB2 LEU 12 - HE2 LYS 14 far 0 92 0 - 6.3-12.5 HB2 LEU 12 - HE3 LYS 14 far 0 91 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 99 0 - 7.2-24.7 HG LEU 85 - HE3 LYS 14 far 0 80 0 - 7.6-24.6 HG LEU 85 - HE2 LYS 14 far 0 81 0 - 7.7-23.7 Violated in 0 structures by 0.00 A. Peak 1290 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.79 A): 6 out of 17 assignments used, quality = 1.00: * HD3 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.2-3.0 3.0=82, 3.0/1287=16...(20) HD2 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.5-3.0 3.0=82, 3.0/1287=16...(20) HD2 LYS 14 + HE3 LYS 14 OK 96 100 100 96 2.2-3.0 3.0=82, 3.0/1287=16...(20) HD3 LYS 14 + HE3 LYS 14 OK 96 100 100 96 2.5-3.0 3.0=82, 3.0/1287=16...(20) HD3 LYS 65 + HE3 LYS 65 OK 61 63 100 98 2.5-3.0 3.0=84, 2965/1.8=13...(37) HD2 LYS 65 + HE3 LYS 65 OK 60 62 100 98 2.2-3.0 3.0=84, 2965/1.8=13...(37) HB2 LEU 87 - HE3 LYS 14 far 0 90 0 - 3.8-23.7 HB2 LYS 68 - HE3 LYS 65 far 0 45 0 - 4.4-8.6 HB2 LEU 87 - HE2 LYS 14 far 0 90 0 - 4.5-23.7 HG LEU 87 - HE3 LYS 14 far 0 65 0 - 5.0-21.7 HG LEU 87 - HE2 LYS 14 far 0 65 0 - 5.7-22.1 HB3 LEU 85 - HE2 LYS 14 far 0 99 0 - 6.0-23.5 HB2 LEU 12 - HE2 LYS 14 far 0 90 0 - 6.3-12.5 HB2 LEU 12 - HE3 LYS 14 far 0 90 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 98 0 - 7.2-24.7 HG LEU 85 - HE3 LYS 14 far 0 78 0 - 7.6-24.6 HG LEU 85 - HE2 LYS 14 far 0 78 0 - 7.7-23.7 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 9 assignments used, quality = 1.00: * HA LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.0-6.1 6.6=49, 1219/3.0=47...(23) HA LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.0-5.9 6.6=49, 1219/3.0=47...(23) HB THR 83 - HE2 LYS 14 poor 15 73 20 - 4.4-24.0 HB THR 83 - HE3 LYS 14 far 7 73 10 - 4.0-24.5 HB2 SER 62 - HE3 LYS 65 far 0 55 0 - 7.4-11.6 HB2 SER 62 - HE2 LYS 65 far 0 46 0 - 7.4-11.7 HA3 GLY 61 - HE3 LYS 65 far 0 43 0 - 9.1-14.1 HA3 GLY 61 - HE2 LYS 65 far 0 35 0 - 9.5-13.6 HA LYS 26 - HE3 LYS 14 far 0 100 0 - 9.7-27.2 Violated in 1 structures by 0.00 A. Peak 1295 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 3.86 A): 4 out of 13 assignments used, quality = 1.00: HB2 LYS 14 + HE2 LYS 14 OK 90 100 90 100 2.8-5.2 4.9=48, 3.0/1297=32...(30) * HB2 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.5-5.3 4.9=48, 3.0/1297=32...(30) HB3 LYS 14 + HE2 LYS 14 OK 85 100 85 100 2.1-5.3 4.9=48, 3.0/1297=32...(30) HB3 LYS 14 + HE3 LYS 14 OK 75 100 75 100 3.2-5.4 4.9=48, 3.0/1297=32...(30) HD3 LYS 91 - HE2 LYS 14 far 0 97 0 - 7.3-29.2 HD3 LYS 91 - HE3 LYS 14 far 0 97 0 - 7.9-30.6 HB3 LEU 73 - HE3 LYS 14 far 0 71 0 - 8.9-23.9 HD2 LYS 91 - HE2 LYS 14 far 0 98 0 - 9.0-29.2 HG LEU 73 - HE2 LYS 14 far 0 62 0 - 9.1-20.9 HG LEU 73 - HE3 LYS 14 far 0 63 0 - 9.3-21.9 HD2 LYS 91 - HE3 LYS 14 far 0 98 0 - 9.6-30.8 HB3 LEU 73 - HE2 LYS 14 far 0 70 0 - 9.6-22.8 HG LEU 73 - HE2 LYS 65 far 0 31 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 1296 from cnoeabs.peaks (1.65, 2.91, 41.78 ppm; 3.86 A): 4 out of 13 assignments used, quality = 1.00: HB2 LYS 14 + HE2 LYS 14 OK 90 100 90 100 2.8-5.2 4.9=48, 3.0/1297=32...(30) HB2 LYS 14 + HE3 LYS 14 OK 85 100 85 100 2.5-5.3 4.9=48, 3.0/1297=32...(30) HB3 LYS 14 + HE2 LYS 14 OK 85 100 85 100 2.1-5.3 4.9=48, 3.0/1297=32...(30) * HB3 LYS 14 + HE3 LYS 14 OK 75 100 75 100 3.2-5.4 4.9=48, 3.0/1297=32...(30) HD3 LYS 91 - HE2 LYS 14 far 0 97 0 - 7.3-29.2 HD3 LYS 91 - HE3 LYS 14 far 0 97 0 - 7.9-30.6 HB3 LEU 73 - HE3 LYS 14 far 0 71 0 - 8.9-23.9 HD2 LYS 91 - HE2 LYS 14 far 0 98 0 - 9.0-29.2 HG LEU 73 - HE2 LYS 14 far 0 62 0 - 9.1-20.9 HG LEU 73 - HE3 LYS 14 far 0 63 0 - 9.3-21.9 HD2 LYS 91 - HE3 LYS 14 far 0 98 0 - 9.6-30.8 HB3 LEU 73 - HE2 LYS 14 far 0 70 0 - 9.6-22.8 HG LEU 73 - HE2 LYS 65 far 0 31 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 1297 from cnoeabs.peaks (1.20, 2.91, 41.78 ppm; 3.58 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 14 + HE2 LYS 14 OK 99 100 100 99 2.0-3.8 3.9=74, 1.8/1298=33...(41) * HG2 LYS 14 + HE3 LYS 14 OK 99 100 100 99 2.1-4.2 3.9=74, 1.8/1298=33...(37) QG2 THR 83 - HE3 LYS 14 far 14 97 15 - 3.5-20.4 QG2 THR 83 - HE2 LYS 14 far 14 96 15 - 2.5-20.1 HD3 LYS 68 - HE3 LYS 65 poor 11 43 25 - 3.5-8.5 HD3 LYS 68 - HE2 LYS 65 poor 9 35 25 - 3.3-8.9 HD2 LYS 68 - HE2 LYS 65 far 0 37 0 - 4.7-10.6 HD2 LYS 68 - HE3 LYS 65 far 0 45 0 - 5.1-10.2 QD1 LEU 34 - HE3 LYS 65 far 0 60 0 - 7.8-11.6 HG3 LYS 26 - HE3 LYS 14 far 0 100 0 - 7.9-24.9 QD1 LEU 34 - HE2 LYS 65 far 0 50 0 - 8.4-12.1 HG3 LYS 26 - HE2 LYS 14 far 0 100 0 - 8.9-24.5 HG3 LYS 44 - HE3 LYS 65 far 0 45 0 - 9.4-22.0 HG3 LYS 44 - HE2 LYS 65 far 0 37 0 - 9.4-20.6 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 10 assignments used, quality = 1.00: * HG3 LYS 14 + HE3 LYS 14 OK 100 100 100 100 2.2-4.1 3.9=92, 1.8/1297=40...(37) HG3 LYS 14 + HE2 LYS 14 OK 100 100 100 100 2.1-4.2 3.9=92, 1.8/1297=41...(41) QG2 THR 13 - HE3 LYS 14 far 5 100 5 - 3.8-9.1 QG2 THR 13 - HE2 LYS 14 far 5 100 5 - 4.0-9.0 QG1 VAL 66 - HE3 LYS 65 far 0 55 0 - 6.8-9.5 QG1 VAL 66 - HE2 LYS 65 far 0 46 0 - 7.2-9.2 QG2 THR 13 - HE2 LYS 65 far 0 59 0 - 8.1-15.0 QG2 THR 13 - HE3 LYS 65 far 0 70 0 - 9.5-15.2 QG2 THR 38 - HE2 LYS 65 far 0 45 0 - 9.6-16.8 QG1 VAL 66 - HE3 LYS 14 far 0 87 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 1299 from cnoeabs.peaks (1.58, 2.91, 41.78 ppm; 2.77 A): 8 out of 21 assignments used, quality = 1.00: HD2 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.5-3.0 3.0=80, 3.0/1297=16...(20) HD3 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.2-3.0 3.0=80, 3.0/1297=16...(20) * HD2 LYS 14 + HE3 LYS 14 OK 95 100 100 95 2.2-3.0 3.0=80, 3.0/1297=16...(20) HD3 LYS 14 + HE3 LYS 14 OK 95 100 100 95 2.5-3.0 3.0=80, 3.0/1297=16...(20) HD3 LYS 65 + HE3 LYS 65 OK 69 70 100 98 2.5-3.0 3.0=82, 2975/1.8=13...(37) HD2 LYS 65 + HE3 LYS 65 OK 67 69 100 98 2.2-3.0 3.0=82, 2975/1.8=13...(37) HD3 LYS 65 + HE2 LYS 65 OK 58 60 100 98 2.2-3.0 3.0=82, 2975/1.8=13...(37) HD2 LYS 65 + HE2 LYS 65 OK 57 58 100 98 2.3-3.0 3.0=82, 2965/1.8=13...(37) HB2 LEU 87 - HE3 LYS 14 far 0 92 0 - 3.8-23.7 HB2 LYS 68 - HE2 LYS 65 far 0 45 0 - 4.1-8.9 HB2 LYS 68 - HE3 LYS 65 far 0 53 0 - 4.4-8.6 HB2 LEU 87 - HE2 LYS 14 far 0 91 0 - 4.5-23.7 HG LEU 87 - HE3 LYS 14 far 0 68 0 - 5.0-21.7 HG LEU 87 - HE2 LYS 14 far 0 68 0 - 5.7-22.1 HB3 LEU 85 - HE2 LYS 14 far 0 99 0 - 6.0-23.5 HB2 LEU 12 - HE2 LYS 14 far 0 91 0 - 6.3-12.5 HB2 LEU 12 - HE3 LYS 14 far 0 92 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 99 0 - 7.2-24.7 HG LEU 85 - HE3 LYS 14 far 0 81 0 - 7.6-24.6 HG LEU 85 - HE2 LYS 14 far 0 80 0 - 7.7-23.7 HB2 LEU 12 - HE2 LYS 65 far 0 50 0 - 9.6-16.0 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 21 assignments used, quality = 1.00: HD3 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.2-3.0 3.0=82, 3.0/1297=16...(20) HD2 LYS 14 + HE2 LYS 14 OK 96 100 100 96 2.5-3.0 3.0=82, 3.0/1297=16...(20) HD2 LYS 14 + HE3 LYS 14 OK 96 100 100 96 2.2-3.0 3.0=82, 3.0/1297=16...(20) * HD3 LYS 14 + HE3 LYS 14 OK 96 100 100 96 2.5-3.0 3.0=82, 3.0/1297=16...(20) HD3 LYS 65 + HE3 LYS 65 OK 69 71 100 98 2.5-3.0 3.0=84, 2965/1.8=13...(37) HD2 LYS 65 + HE3 LYS 65 OK 68 70 100 98 2.2-3.0 3.0=84, 2965/1.8=13...(37) HD3 LYS 65 + HE2 LYS 65 OK 59 60 100 98 2.2-3.0 3.0=84, 2975/1.8=13...(37) HD2 LYS 65 + HE2 LYS 65 OK 58 59 100 98 2.3-3.0 3.0=84, 2965/1.8=13...(37) HB2 LEU 87 - HE3 LYS 14 far 0 90 0 - 3.8-23.7 HB2 LYS 68 - HE2 LYS 65 far 0 43 0 - 4.1-8.9 HB2 LYS 68 - HE3 LYS 65 far 0 52 0 - 4.4-8.6 HB2 LEU 87 - HE2 LYS 14 far 0 90 0 - 4.5-23.7 HG LEU 87 - HE3 LYS 14 far 0 65 0 - 5.0-21.7 HG LEU 87 - HE2 LYS 14 far 0 65 0 - 5.7-22.1 HB3 LEU 85 - HE2 LYS 14 far 0 98 0 - 6.0-23.5 HB2 LEU 12 - HE2 LYS 14 far 0 90 0 - 6.3-12.5 HB2 LEU 12 - HE3 LYS 14 far 0 90 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 99 0 - 7.2-24.7 HG LEU 85 - HE3 LYS 14 far 0 78 0 - 7.6-24.6 HG LEU 85 - HE2 LYS 14 far 0 78 0 - 7.7-23.7 HB2 LEU 12 - HE2 LYS 65 far 0 49 0 - 9.6-16.0 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 2 assignments used, quality = 1.00: * H HIS 15 + HA HIS 15 OK 100 100 100 100 2.3-2.9 3.0=100 HD21 ASN 18 - HA HIS 15 far 0 96 0 - 8.8-14.2 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 2.5-3.0 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 1 assignment used, quality = 1.00: * HB3 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 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 2.2-4.4 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 2 assignments used, quality = 1.00: * H HIS 15 + HB2 HIS 15 OK 100 100 100 100 2.2-4.0 3.8=100 HD21 ASN 18 - HB2 HIS 15 far 0 96 0 - 9.3-14.7 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 2.5-3.0 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 1 assignment used, quality = 1.00: * HB3 HIS 15 + HB2 HIS 15 OK 100 100 100 100 1.8-1.8 1.8=100 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 2 assignments used, quality = 1.00: * H HIS 15 + HB3 HIS 15 OK 100 100 100 100 2.3-4.1 3.8=100 HD21 ASN 18 - HB3 HIS 15 far 0 96 0 - 9.6-14.5 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 2.4-3.0 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 3.0-4.0 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 2.2-4.4 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 1 assignment used, quality = 1.00: * HB3 HIS 15 + HD2 HIS 15 OK 100 100 100 100 3.0-4.0 4.0=100 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 2 assignments used, quality = 1.00: * H GLY 16 + HA2 GLY 16 OK 100 100 100 100 2.3-3.0 3.0=100 H LEU 85 - HA2 GLY 16 far 0 87 0 - 9.6-24.6 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 - 6.4-10.7 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 2 assignments used, quality = 1.00: * HA2 GLY 16 + HA3 GLY 16 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 84 - HA3 GLY 16 far 0 100 0 - 8.7-24.1 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 - 7.2-8.4 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 2.3-3.0 3.0=100 HB3 LYS 17 + HA LYS 17 OK 100 100 100 100 2.5-3.0 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 2.5-3.0 3.0=100 HB2 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 1333 from cnoeabs.peaks (1.24, 4.45, 54.36 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: * HG2 LYS 17 + HA LYS 17 OK 99 100 100 99 2.0-3.6 3.9=79, 1359/3.0=48...(22) QG2 THR 83 - HA LYS 17 far 0 68 0 - 9.5-19.4 HB3 LEU 23 - HA LYS 17 far 0 81 0 - 9.9-11.7 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 2 assignments used, quality = 1.00: * HG3 LYS 17 + HA LYS 17 OK 100 100 100 100 2.1-4.1 3.9=84, 555/3.0=45...(23) HB3 LEU 23 - HA LYS 17 far 0 97 0 - 9.9-11.7 Violated in 3 structures by 0.02 A. Peak 1335 from cnoeabs.peaks (1.51, 4.45, 54.36 ppm; 3.88 A): 2 out of 3 assignments used, quality = 0.99: * HD2 LYS 17 + HA LYS 17 OK 95 100 95 100 3.9-5.4 3.0/1333=64, 3.0/1334=63...(35) HD3 LYS 17 + HA LYS 17 OK 85 100 85 100 2.5-5.0 3.0/1333=64, 3.0/1334=63...(35) QB ALA 72 - HA LYS 17 far 0 90 0 - 8.8-10.3 Violated in 5 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 = 0.99: HD2 LYS 17 + HA LYS 17 OK 95 100 95 100 3.9-5.4 3.0/1333=64, 3.0/1334=63...(35) * HD3 LYS 17 + HA LYS 17 OK 85 100 85 100 2.5-5.0 3.0/1333=64, 3.0/1334=63...(35) QB ALA 72 - HA LYS 17 far 0 90 0 - 8.8-10.3 Violated in 5 structures by 0.02 A. Peak 1337 from cnoeabs.peaks (2.85, 4.45, 54.36 ppm; 4.24 A): 4 out of 4 assignments used, quality = 0.99: * HE2 LYS 17 + HA LYS 17 OK 85 100 85 100 4.0-5.4 3.9/1333=59, 3.9/1334=58...(30) HE3 LYS 17 + HA LYS 17 OK 78 97 80 100 4.2-5.5 3.9/1333=59, 3.9/1334=58...(28) HB2 ASN 18 + HA LYS 17 OK 57 95 75 80 4.1-6.0 3.9/43=63, 1.8/4339=22...(8) HB3 ASN 18 + HA LYS 17 OK 37 93 50 80 4.4-5.8 3.9/43=63, 1.8/4339=21...(8) Violated in 0 structures by 0.00 A. Peak 1338 from cnoeabs.peaks (2.86, 4.45, 54.36 ppm; 4.24 A): 4 out of 5 assignments used, quality = 0.99: HE2 LYS 17 + HA LYS 17 OK 83 97 85 100 4.0-5.4 3.9/1333=59, 3.9/1334=58...(30) * HE3 LYS 17 + HA LYS 17 OK 80 100 80 100 4.2-5.5 3.9/1333=59, 3.9/1334=58...(28) HB2 ASN 18 + HA LYS 17 OK 60 100 75 80 4.1-6.0 3.9/43=63, 4339=22...(8) HB3 ASN 18 + HA LYS 17 OK 40 100 50 81 4.4-5.8 3.9/43=63, 4339=22...(8) HE2 LYS 65 - HA LYS 17 far 0 71 0 - 9.0-16.1 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 2.1-3.7 4.0=100 H LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.3-4.1 4.0=100 H VAL 20 - HB3 LYS 17 far 0 100 0 - 6.4-8.1 H VAL 20 - HB2 LYS 17 far 0 100 0 - 7.1-9.1 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 2.3-3.0 3.0=100 HA LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.5-3.0 3.0=100 HB THR 13 - HB2 LYS 17 far 0 60 0 - 4.9-12.3 HB THR 13 - HB3 LYS 17 far 0 60 0 - 5.3-13.2 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 2.2-3.0 2.9=100 HG2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 83 - HB2 LYS 17 far 0 68 0 - 7.7-20.0 HB3 LEU 23 - HB3 LYS 17 far 0 81 0 - 7.9-10.2 QG2 THR 83 - HB3 LYS 17 far 0 68 0 - 8.4-18.8 HB3 LEU 23 - HB2 LYS 17 far 0 81 0 - 8.8-11.8 HD2 LYS 68 - HB3 LYS 31 far 0 63 0 - 9.5-11.0 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 2.2-3.0 2.9=100 HG3 LYS 31 + HB3 LYS 31 OK 36 36 100 100 2.2-3.0 3.0=100 HG3 LYS 56 - HB3 LYS 31 far 0 67 0 - 6.0-9.4 HB3 LEU 23 - HB3 LYS 17 far 0 97 0 - 7.9-10.2 HB3 LEU 23 - HB2 LYS 17 far 0 97 0 - 8.8-11.8 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 13 assignments used, quality = 1.00: HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.1-3.5 3.7=74, 1365/2.9=23...(51) HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=74, 1336/3.0=23...(51) * HD2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1335/3.0=23...(50) HD3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=74, 1366/2.9=23...(49) HB2 LYS 56 - HB3 LYS 31 far 0 68 0 - 6.3-10.1 HD2 LYS 56 - HB3 LYS 31 far 0 47 0 - 6.5-9.8 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 7.8-9.2 QB ALA 71 - HB3 LYS 31 far 0 65 0 - 8.4-8.9 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-10.3 QB ALA 72 - HB3 LYS 31 far 0 59 0 - 8.7-9.4 HG3 ARG 27 - HB3 LYS 31 far 0 67 0 - 9.3-11.6 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.6-12.9 HB3 LYS 26 - HB2 LYS 17 far 0 98 0 - 9.9-14.6 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 13 assignments used, quality = 1.00: HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.1-3.5 3.7=74, 1365/2.9=23...(51) HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=74, 1336/3.0=23...(51) HD2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1335/3.0=23...(50) * HD3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=74, 1366/2.9=23...(49) HB2 LYS 56 - HB3 LYS 31 far 0 68 0 - 6.3-10.1 HD2 LYS 56 - HB3 LYS 31 far 0 47 0 - 6.5-9.8 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 7.8-9.2 QB ALA 71 - HB3 LYS 31 far 0 65 0 - 8.4-8.9 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-10.3 QB ALA 72 - HB3 LYS 31 far 0 59 0 - 8.7-9.4 HG3 ARG 27 - HB3 LYS 31 far 0 67 0 - 9.3-11.6 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.6-12.9 HB3 LYS 26 - HB2 LYS 17 far 0 98 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1347 from cnoeabs.peaks (2.85, 1.72, 34.03 ppm; 4.01 A): 6 out of 12 assignments used, quality = 1.00: HE2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 3.6-4.6 5.0=51, 1403/2.9=41...(47) HE3 LYS 17 + HB3 LYS 17 OK 92 97 95 100 4.1-5.2 5.0=51, 1404/2.9=38...(42) HE3 LYS 17 + HB2 LYS 17 OK 73 97 75 100 3.5-5.5 5.0=51, 1404/2.9=38...(42) * HE2 LYS 17 + HB2 LYS 17 OK 65 100 65 100 3.1-5.3 5.0=51, 1403/2.9=41...(46) HB2 ASN 18 + HB3 LYS 17 OK 23 94 40 61 3.5-7.1 3.9/44=33, 4339/3.0=16...(6) HB3 ASN 18 + HB3 LYS 17 OK 21 93 35 63 3.8-6.2 3.9/44=33, 4339/3.0=16...(6) HB2 ASN 18 - HB2 LYS 17 far 9 95 10 - 4.0-7.6 HB3 ASN 18 - HB2 LYS 17 far 0 93 0 - 5.4-7.3 HB3 TYR 32 - HB3 LYS 31 far 0 66 0 - 7.3-7.4 HB3 ASN 24 - HB3 LYS 17 far 0 97 0 - 8.1-11.1 HB3 ASN 24 - HB2 LYS 17 far 0 97 0 - 9.3-12.2 HB3 ASN 24 - HB3 LYS 31 far 0 65 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1348 from cnoeabs.peaks (2.86, 1.72, 34.03 ppm; 4.01 A): 6 out of 12 assignments used, quality = 1.00: HE2 LYS 17 + HB3 LYS 17 OK 97 97 100 100 3.6-4.6 5.0=51, 1403/2.9=40...(47) HE3 LYS 17 + HB3 LYS 17 OK 95 100 95 100 4.1-5.2 5.0=51, 1404/2.9=37...(42) * HE3 LYS 17 + HB2 LYS 17 OK 75 100 75 100 3.5-5.5 5.0=51, 1404/2.9=37...(42) HE2 LYS 17 + HB2 LYS 17 OK 63 97 65 100 3.1-5.3 5.0=51, 1403/2.9=40...(46) HB2 ASN 18 + HB3 LYS 17 OK 24 100 40 61 3.5-7.1 3.9/44=33, 4339/3.0=17...(6) HB3 ASN 18 + HB3 LYS 17 OK 22 100 35 63 3.8-6.2 3.9/44=33, 4339/3.0=17...(6) HB2 ASN 18 - HB2 LYS 17 far 10 100 10 - 4.0-7.6 HB3 ASN 18 - HB2 LYS 17 far 0 100 0 - 5.4-7.3 HB3 TYR 32 - HB3 LYS 31 far 0 72 0 - 7.3-7.4 HB3 ASN 24 - HB3 LYS 17 far 0 100 0 - 8.1-11.1 HB3 ASN 24 - HB2 LYS 17 far 0 100 0 - 9.3-12.2 HB3 ASN 24 - HB3 LYS 31 far 0 72 0 - 9.6-11.2 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 + HB3 LYS 17 OK 100 100 100 100 2.3-4.1 4.0=100 H LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.1-3.7 4.0=100 H VAL 20 - HB3 LYS 17 far 0 100 0 - 6.4-8.1 H VAL 20 - HB2 LYS 17 far 0 100 0 - 7.1-9.1 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 2.5-3.0 3.0=100 HA LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB THR 13 - HB2 LYS 17 far 0 60 0 - 4.9-12.3 HB THR 13 - HB3 LYS 17 far 0 60 0 - 5.3-13.2 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 2.2-3.0 2.9=100 HG2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 THR 83 - HB2 LYS 17 far 0 68 0 - 7.7-20.0 HB3 LEU 23 - HB3 LYS 17 far 0 81 0 - 7.9-10.2 QG2 THR 83 - HB3 LYS 17 far 0 68 0 - 8.4-18.8 HB3 LEU 23 - HB2 LYS 17 far 0 81 0 - 8.8-11.8 HD2 LYS 68 - HB3 LYS 31 far 0 65 0 - 9.5-11.0 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 + HB3 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 31 + HB3 LYS 31 OK 37 37 100 100 2.2-3.0 3.0=100 HG3 LYS 56 - HB3 LYS 31 far 0 70 0 - 6.0-9.4 HB3 LEU 23 - HB3 LYS 17 far 0 97 0 - 7.9-10.2 HB3 LEU 23 - HB2 LYS 17 far 0 97 0 - 8.8-11.8 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 13 assignments used, quality = 1.00: HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.1-3.5 3.7=74, 1365/2.9=23...(51) * HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=74, 1336/3.0=23...(51) HD2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1335/3.0=23...(50) HD3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=74, 1365/2.9=23...(49) HB2 LYS 56 - HB3 LYS 31 far 0 70 0 - 6.3-10.1 HD2 LYS 56 - HB3 LYS 31 far 0 49 0 - 6.5-9.8 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 7.8-9.2 QB ALA 71 - HB3 LYS 31 far 0 67 0 - 8.4-8.9 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-10.3 QB ALA 72 - HB3 LYS 31 far 0 61 0 - 8.7-9.4 HG3 ARG 27 - HB3 LYS 31 far 0 70 0 - 9.3-11.6 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.6-12.9 HB3 LYS 26 - HB2 LYS 17 far 0 98 0 - 9.9-14.6 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 13 assignments used, quality = 1.00: * HD3 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.1-3.5 3.7=74, 1365/2.9=23...(51) HD2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=74, 1336/3.0=23...(51) HD2 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=74, 1335/3.0=23...(50) HD3 LYS 17 + HB2 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=74, 1365/2.9=23...(49) HB2 LYS 56 - HB3 LYS 31 far 0 70 0 - 6.3-10.1 HD2 LYS 56 - HB3 LYS 31 far 0 49 0 - 6.5-9.8 QB ALA 72 - HB3 LYS 17 far 0 90 0 - 7.8-9.2 QB ALA 71 - HB3 LYS 31 far 0 67 0 - 8.4-8.9 QB ALA 72 - HB2 LYS 17 far 0 90 0 - 8.6-10.3 QB ALA 72 - HB3 LYS 31 far 0 61 0 - 8.7-9.4 HG3 ARG 27 - HB3 LYS 31 far 0 70 0 - 9.3-11.6 HB3 LYS 26 - HB3 LYS 17 far 0 98 0 - 9.6-12.9 HB3 LYS 26 - HB2 LYS 17 far 0 98 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1357 from cnoeabs.peaks (2.85, 1.72, 34.03 ppm; 4.01 A): 6 out of 12 assignments used, quality = 1.00: * HE2 LYS 17 + HB3 LYS 17 OK 100 100 100 100 3.6-4.6 5.0=51, 1403/2.9=41...(47) HE3 LYS 17 + HB3 LYS 17 OK 92 97 95 100 4.1-5.2 5.0=51, 1404/2.9=38...(42) HE3 LYS 17 + HB2 LYS 17 OK 73 97 75 100 3.5-5.5 5.0=51, 1404/2.9=38...(42) HE2 LYS 17 + HB2 LYS 17 OK 65 100 65 100 3.1-5.3 5.0=51, 1403/2.9=41...(46) HB2 ASN 18 + HB3 LYS 17 OK 23 95 40 61 3.5-7.1 3.9/45=33, 4339/3.0=16...(6) HB3 ASN 18 + HB3 LYS 17 OK 21 93 35 63 3.8-6.2 3.9/45=33, 4339/3.0=16...(6) HB2 ASN 18 - HB2 LYS 17 far 9 94 10 - 4.0-7.6 HB3 ASN 18 - HB2 LYS 17 far 0 93 0 - 5.4-7.3 HB3 TYR 32 - HB3 LYS 31 far 0 69 0 - 7.3-7.4 HB3 ASN 24 - HB3 LYS 17 far 0 97 0 - 8.1-11.1 HB3 ASN 24 - HB2 LYS 17 far 0 97 0 - 9.3-12.2 HB3 ASN 24 - HB3 LYS 31 far 0 67 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1358 from cnoeabs.peaks (2.86, 1.72, 34.03 ppm; 4.01 A): 6 out of 12 assignments used, quality = 1.00: HE2 LYS 17 + HB3 LYS 17 OK 97 97 100 100 3.6-4.6 5.0=51, 1403/2.9=40...(47) * HE3 LYS 17 + HB3 LYS 17 OK 95 100 95 100 4.1-5.2 5.0=51, 1404/2.9=37...(42) HE3 LYS 17 + HB2 LYS 17 OK 75 100 75 100 3.5-5.5 5.0=51, 1404/2.9=37...(42) HE2 LYS 17 + HB2 LYS 17 OK 63 97 65 100 3.1-5.3 5.0=51, 1403/2.9=40...(46) HB2 ASN 18 + HB3 LYS 17 OK 24 100 40 61 3.5-7.1 3.9/45=33, 4339/3.0=17...(6) HB3 ASN 18 + HB3 LYS 17 OK 22 100 35 63 3.8-6.2 3.9/45=33, 4339/3.0=17...(6) HB2 ASN 18 - HB2 LYS 17 far 10 100 10 - 4.0-7.6 HB3 ASN 18 - HB2 LYS 17 far 0 100 0 - 5.4-7.3 HB3 TYR 32 - HB3 LYS 31 far 0 74 0 - 7.3-7.4 HB3 ASN 24 - HB3 LYS 17 far 0 100 0 - 8.1-11.1 HB3 ASN 24 - HB2 LYS 17 far 0 100 0 - 9.3-12.2 HB3 ASN 24 - HB3 LYS 31 far 0 74 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1359 from cnoeabs.peaks (7.60, 1.24, 24.91 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.0-4.2 554=81, 555/1.8=68...(16) H VAL 20 - HG2 LYS 17 far 0 100 0 - 6.1-9.7 HD21 ASN 63 - QD1 LEU 34 far 0 66 0 - 8.3-10.6 Violated in 4 structures by 0.02 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 2.0-3.6 3.9=100 HB THR 13 - HG2 LYS 17 far 0 60 0 - 6.3-12.8 HA3 GLY 59 - QD1 LEU 34 far 0 74 0 - 8.3-8.9 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 2.2-3.0 2.9=100 HB3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 MET 48 - QD1 LEU 34 far 0 36 0 - 4.4-5.3 HB3 LYS 65 - QD1 LEU 34 far 0 66 0 - 8.9-10.4 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 2.2-3.0 2.9=100 HB2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 65 - QD1 LEU 34 far 0 64 0 - 8.9-10.4 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 LEU 23 - HG2 LYS 17 far 0 97 0 - 7.5-12.9 HB3 LYS 68 - QD1 LEU 34 far 0 52 0 - 7.6-8.4 HG3 LYS 65 - QD1 LEU 34 far 0 73 0 - 7.6-10.3 HD3 LYS 44 - QD1 LEU 34 far 0 56 0 - 7.6-10.3 HG3 LYS 31 - QD1 LEU 34 far 0 38 0 - 9.4-10.1 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 10 assignments used, quality = 1.00: HD3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=93, 1384/1.8=24...(44) * HD2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=93, 1394/1.8=24...(43) HG LEU 34 + QD1 LEU 34 OK 74 74 100 100 2.1-2.1 2.1=100 HD3 LYS 64 - QD1 LEU 34 poor 16 64 25 - 3.0-6.1 HG2 GLU 37 - QD1 LEU 34 far 0 73 0 - 4.0-5.4 QB ALA 71 - QD1 LEU 34 far 0 69 0 - 6.2-6.9 QB ALA 72 - HG2 LYS 17 far 0 90 0 - 7.3-11.3 HB2 ARG 45 - QD1 LEU 34 far 0 76 0 - 7.4-9.0 QB ALA 72 - QD1 LEU 34 far 0 63 0 - 9.1-10.1 HB3 LYS 26 - HG2 LYS 17 far 0 98 0 - 9.9-14.5 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 10 assignments used, quality = 1.00: * HD3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=93, 1384/1.8=24...(44) HD2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=93, 1394/1.8=24...(43) HG LEU 34 + QD1 LEU 34 OK 74 74 100 100 2.1-2.1 2.1=100 HD3 LYS 64 - QD1 LEU 34 poor 16 64 25 - 3.0-6.1 HG2 GLU 37 - QD1 LEU 34 far 0 73 0 - 4.0-5.4 QB ALA 71 - QD1 LEU 34 far 0 69 0 - 6.2-6.9 QB ALA 72 - HG2 LYS 17 far 0 90 0 - 7.3-11.3 HB2 ARG 45 - QD1 LEU 34 far 0 76 0 - 7.4-9.0 QB ALA 72 - QD1 LEU 34 far 0 63 0 - 9.1-10.1 HB3 LYS 26 - HG2 LYS 17 far 0 98 0 - 9.9-14.5 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 7 assignments used, quality = 1.00: * HE2 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.0-3.9 3.9=67, 1404/1.8=44...(42) HE3 LYS 17 + HG2 LYS 17 OK 97 97 100 100 2.1-4.1 3.9=67, 1.8/1403=44...(37) HB3 ASN 18 - HG2 LYS 17 far 0 93 0 - 4.9-8.0 HB2 ASN 18 - HG2 LYS 17 far 0 95 0 - 5.4-7.6 HB3 TYR 32 - QD1 LEU 34 far 0 70 0 - 6.5-7.2 HB3 ASN 63 - QD1 LEU 34 far 0 63 0 - 7.5-9.2 HB3 ASN 24 - HG2 LYS 17 far 0 97 0 - 8.8-12.8 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 9 assignments used, quality = 1.00: * HE3 LYS 17 + HG2 LYS 17 OK 100 100 100 100 2.1-4.1 3.9=67, 1.8/1403=44...(37) HE2 LYS 17 + HG2 LYS 17 OK 97 97 100 100 2.0-3.9 3.9=67, 1404/1.8=43...(42) HB3 ASN 18 - HG2 LYS 17 far 0 100 0 - 4.9-8.0 HB2 ASN 18 - HG2 LYS 17 far 0 100 0 - 5.4-7.6 HB3 TYR 32 - QD1 LEU 34 far 0 76 0 - 6.5-7.2 HB3 ASN 63 - QD1 LEU 34 far 0 74 0 - 7.5-9.2 HE3 LYS 65 - QD1 LEU 34 far 0 38 0 - 7.8-11.6 HE2 LYS 65 - QD1 LEU 34 far 0 46 0 - 8.4-12.1 HB3 ASN 24 - HG2 LYS 17 far 0 100 0 - 8.8-12.8 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 - 6.3-10.3 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 2.1-4.1 3.9=100 HB THR 13 - HG3 LYS 17 far 0 60 0 - 7.0-13.7 Violated in 1 structures by 0.01 A. Peak 1371 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 2.2-3.0 2.9=100 HB3 GLN 55 - HG3 LYS 56 far 0 30 0 - 5.6-7.3 HB3 LYS 31 - HG3 LYS 56 far 0 41 0 - 6.0-9.4 HB3 MET 48 - HG3 LYS 56 far 0 27 0 - 9.9-12.2 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: * HB3 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 GLN 55 - HG3 LYS 56 far 0 29 0 - 5.6-7.3 HB3 LYS 31 - HG3 LYS 56 far 0 42 0 - 6.0-9.4 HB2 LEU 30 - HG3 LYS 56 far 0 29 0 - 7.8-12.4 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 - 6.8-10.8 HB3 LEU 23 - HG3 LYS 17 far 0 81 0 - 8.1-12.4 QG2 THR 83 - HG3 LYS 17 far 0 68 0 - 8.3-19.8 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 7 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 2.3-3.0 2.9=100 HD2 LYS 56 + HG3 LYS 56 OK 38 38 100 100 2.5-3.0 3.0=100 QB ALA 71 - HG3 LYS 56 far 0 54 0 - 6.9-8.4 QB ALA 72 - HG3 LYS 17 far 0 90 0 - 7.9-11.4 QB ALA 72 - HG3 LYS 56 far 0 48 0 - 9.6-11.6 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 7 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 2.3-3.0 2.9=100 HD2 LYS 56 + HG3 LYS 56 OK 38 38 100 100 2.5-3.0 3.0=100 QB ALA 71 - HG3 LYS 56 far 0 54 0 - 6.9-8.4 QB ALA 72 - HG3 LYS 17 far 0 90 0 - 7.9-11.4 QB ALA 72 - HG3 LYS 56 far 0 48 0 - 9.6-11.6 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: * HE2 LYS 17 + HG3 LYS 17 OK 100 100 100 100 2.0-3.9 3.9=58, 1403/1.8=41...(42) HE3 LYS 17 + HG3 LYS 17 OK 97 97 100 99 2.1-4.0 3.9=58, 1.8/1404=42...(38) HB3 ASN 18 - HG3 LYS 17 far 5 93 5 - 4.0-8.2 HB2 ASN 18 - HG3 LYS 17 far 0 95 0 - 4.5-8.8 HB3 ASN 24 - HG3 LYS 17 far 0 97 0 - 8.2-12.8 HB3 TYR 32 - HG3 LYS 56 far 0 55 0 - 9.4-11.8 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 2.1-4.0 3.9=58, 1.8/1404=42...(38) HE2 LYS 17 + HG3 LYS 17 OK 97 97 100 100 2.0-3.9 3.9=58, 1403/1.8=40...(42) HB3 ASN 18 - HG3 LYS 17 far 5 100 5 - 4.0-8.2 HB2 ASN 18 - HG3 LYS 17 far 0 100 0 - 4.5-8.8 HB3 ASN 24 - HG3 LYS 17 far 0 100 0 - 8.2-12.8 HB3 TYR 32 - HG3 LYS 56 far 0 59 0 - 9.4-11.8 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 2.0-5.8 1359/3.0=94, 555/3.0=91...(20) H LYS 17 + HD3 LYS 17 OK 100 100 100 100 3.6-5.6 1359/3.0=94, 555/3.0=91...(20) H VAL 20 - HD3 LYS 17 far 5 100 5 - 6.6-9.7 H VAL 20 - HD2 LYS 17 far 0 100 0 - 7.9-10.2 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 2.5-5.0 1333/3.0=69, 1334/3.0=67...(35) * HA LYS 17 + HD2 LYS 17 OK 95 100 95 100 3.9-5.4 1333/3.0=69, 1334/3.0=67...(35) HB THR 13 - HD2 LYS 17 far 0 60 0 - 6.7-15.2 HB THR 13 - HD3 LYS 17 far 0 60 0 - 7.2-14.4 Violated in 2 structures by 0.00 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 2.1-3.5 3.7=65, 2.9/1365=21...(52) HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=65, 3.0/1336=21...(51) HB2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=65, 2.9/1366=21...(50) * HB2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1335=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 40 0 - 5.0-6.8 HB3 LYS 31 - HD2 LYS 56 far 0 54 0 - 6.5-9.8 HG2 LYS 78 - HD2 LYS 56 far 0 56 0 - 9.2-13.2 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 2.1-3.5 3.7=65, 2.9/1365=21...(52) * HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=65, 3.0/1336=21...(51) HB2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=65, 2.9/1366=21...(50) HB2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1335=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 38 0 - 5.0-6.8 HB3 LYS 31 - HD2 LYS 56 far 0 56 0 - 6.5-9.8 HB2 LEU 30 - HD2 LYS 56 far 0 38 0 - 7.8-12.3 HG2 LYS 78 - HD2 LYS 56 far 0 58 0 - 9.2-13.2 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 + HD3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 23 - HD3 LYS 17 far 0 81 0 - 7.8-11.6 HG13 ILE 35 - HD2 LYS 56 far 0 72 0 - 8.6-12.3 QG2 THR 83 - HD2 LYS 17 far 0 68 0 - 8.6-18.2 HB3 LEU 23 - HD2 LYS 17 far 0 81 0 - 9.0-12.0 QG2 THR 83 - HD3 LYS 17 far 0 68 0 - 9.6-18.5 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 2.5-3.0 3.0=98, 2656/1.8=37...(18) HG3 LYS 31 - HD2 LYS 56 far 0 38 0 - 7.3-11.4 HB3 LEU 23 - HD3 LYS 17 far 0 97 0 - 7.8-11.6 HB3 LEU 23 - HD2 LYS 17 far 0 97 0 - 9.0-12.0 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 10 assignments used, quality = 1.00: HE2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=99, 1404/3.0=24...(29) * HE2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.4-3.0 3.0=99, 1404/3.0=24...(28) HE3 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.2-3.0 3.0=99, 1404/3.0=22...(26) HE3 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.4-3.0 3.0=99, 1404/3.0=22...(26) HB3 ASN 18 - HD3 LYS 17 far 0 93 0 - 3.9-8.4 HB2 ASN 18 - HD3 LYS 17 far 0 95 0 - 4.1-8.3 HB3 ASN 18 - HD2 LYS 17 far 0 93 0 - 4.5-8.5 HB2 ASN 18 - HD2 LYS 17 far 0 95 0 - 5.2-9.5 HB3 ASN 24 - HD3 LYS 17 far 0 97 0 - 7.7-11.2 HB3 ASN 24 - HD2 LYS 17 far 0 97 0 - 8.4-11.7 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 10 assignments used, quality = 1.00: * HE3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=99, 1404/3.0=22...(26) HE3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.4-3.0 3.0=99, 1404/3.0=22...(26) HE2 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.2-3.0 3.0=99, 1404/3.0=24...(29) HE2 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.4-3.0 3.0=99, 1404/3.0=24...(28) HB3 ASN 18 - HD3 LYS 17 far 0 100 0 - 3.9-8.4 HB2 ASN 18 - HD3 LYS 17 far 0 100 0 - 4.1-8.3 HB3 ASN 18 - HD2 LYS 17 far 0 100 0 - 4.5-8.5 HB2 ASN 18 - HD2 LYS 17 far 0 100 0 - 5.2-9.5 HB3 ASN 24 - HD3 LYS 17 far 0 100 0 - 7.7-11.2 HB3 ASN 24 - HD2 LYS 17 far 0 100 0 - 8.4-11.7 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 2.0-5.8 1359/3.0=94, 555/3.0=91...(20) * H LYS 17 + HD3 LYS 17 OK 100 100 100 100 3.6-5.6 1359/3.0=94, 555/3.0=91...(20) H VAL 20 - HD3 LYS 17 far 5 100 5 - 6.6-9.7 H VAL 20 - HD2 LYS 17 far 0 100 0 - 7.9-10.2 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 2.5-5.0 1333/3.0=69, 1334/3.0=67...(35) HA LYS 17 + HD2 LYS 17 OK 95 100 95 100 3.9-5.4 1333/3.0=69, 1334/3.0=67...(35) HB THR 13 - HD2 LYS 17 far 0 60 0 - 6.7-15.2 HB THR 13 - HD3 LYS 17 far 0 60 0 - 7.2-14.4 Violated in 2 structures by 0.00 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 2.1-3.5 3.7=65, 2.9/1365=21...(52) HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=65, 3.0/1336=21...(51) * HB2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=65, 2.9/1366=21...(50) HB2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1335=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 40 0 - 5.0-6.8 HB3 LYS 31 - HD2 LYS 56 far 0 54 0 - 6.5-9.8 HG2 LYS 78 - HD2 LYS 56 far 0 56 0 - 9.2-13.2 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 2.1-3.5 3.7=65, 2.9/1365=21...(52) HB3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.7 3.7=65, 3.0/1336=21...(51) HB2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.0-3.8 3.7=65, 2.9/1366=21...(50) HB2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.0-3.6 3.7=65, 3.0/1335=21...(50) HB3 GLN 55 - HD2 LYS 56 far 0 38 0 - 5.0-6.8 HB3 LYS 31 - HD2 LYS 56 far 0 56 0 - 6.5-9.8 HB2 LEU 30 - HD2 LYS 56 far 0 38 0 - 7.8-12.3 HG2 LYS 78 - HD2 LYS 56 far 0 58 0 - 9.2-13.2 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 + HD3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 23 - HD3 LYS 17 far 0 81 0 - 7.8-11.6 HG13 ILE 35 - HD2 LYS 56 far 0 72 0 - 8.6-12.3 QG2 THR 83 - HD2 LYS 17 far 0 68 0 - 8.6-18.2 HB3 LEU 23 - HD2 LYS 17 far 0 81 0 - 9.0-12.0 QG2 THR 83 - HD3 LYS 17 far 0 68 0 - 9.6-18.5 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 2.5-3.0 3.0=98, 2656/1.8=37...(18) HG3 LYS 31 - HD2 LYS 56 far 0 38 0 - 7.3-11.4 HB3 LEU 23 - HD3 LYS 17 far 0 97 0 - 7.8-11.6 HB3 LEU 23 - HD2 LYS 17 far 0 97 0 - 9.0-12.0 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 10 assignments used, quality = 1.00: * HE2 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=99, 1404/3.0=24...(29) HE2 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.4-3.0 3.0=99, 1404/3.0=24...(28) HE3 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.2-3.0 3.0=99, 1404/3.0=22...(26) HE3 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.4-3.0 3.0=99, 1404/3.0=22...(26) HB3 ASN 18 - HD3 LYS 17 far 0 93 0 - 3.9-8.4 HB2 ASN 18 - HD3 LYS 17 far 0 95 0 - 4.1-8.3 HB3 ASN 18 - HD2 LYS 17 far 0 93 0 - 4.5-8.5 HB2 ASN 18 - HD2 LYS 17 far 0 95 0 - 5.2-9.5 HB3 ASN 24 - HD3 LYS 17 far 0 97 0 - 7.7-11.2 HB3 ASN 24 - HD2 LYS 17 far 0 97 0 - 8.4-11.7 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 10 assignments used, quality = 1.00: HE3 LYS 17 + HD2 LYS 17 OK 100 100 100 100 2.2-3.0 3.0=99, 1404/3.0=22...(26) * HE3 LYS 17 + HD3 LYS 17 OK 100 100 100 100 2.4-3.0 3.0=99, 1404/3.0=22...(26) HE2 LYS 17 + HD3 LYS 17 OK 97 97 100 100 2.2-3.0 3.0=99, 1404/3.0=24...(29) HE2 LYS 17 + HD2 LYS 17 OK 97 97 100 100 2.4-3.0 3.0=99, 1404/3.0=24...(28) HB3 ASN 18 - HD3 LYS 17 far 0 100 0 - 3.9-8.4 HB2 ASN 18 - HD3 LYS 17 far 0 100 0 - 4.1-8.3 HB3 ASN 18 - HD2 LYS 17 far 0 100 0 - 4.5-8.5 HB2 ASN 18 - HD2 LYS 17 far 0 100 0 - 5.2-9.5 HB3 ASN 24 - HD3 LYS 17 far 0 100 0 - 7.7-11.2 HB3 ASN 24 - HD2 LYS 17 far 0 100 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 1400 from cnoeabs.peaks (4.45, 2.85, 41.78 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.95: * HA LYS 17 + HE2 LYS 17 OK 80 100 80 100 4.0-5.4 1333/3.9=58, 1334/3.9=57...(30) HA LYS 17 + HE3 LYS 17 OK 78 97 80 100 4.2-5.5 1333/3.9=58, 1334/3.9=57...(28) HB THR 13 - HE2 LYS 17 far 0 60 0 - 8.1-15.9 HB THR 13 - HE3 LYS 17 far 0 55 0 - 8.2-15.1 Violated in 4 structures by 0.01 A. Peak 1401 from cnoeabs.peaks (1.72, 2.85, 41.78 ppm; 3.79 A): 4 out of 4 assignments used, quality = 1.00: HB3 LYS 17 + HE2 LYS 17 OK 100 100 100 100 3.6-4.6 5.0=43, 2.9/1403=38...(45) HB3 LYS 17 + HE3 LYS 17 OK 88 97 90 100 4.1-5.2 5.0=43, 2.9/1404=35...(42) HB2 LYS 17 + HE3 LYS 17 OK 73 97 75 100 3.5-5.5 5.0=43, 2.9/1404=35...(42) * HB2 LYS 17 + HE2 LYS 17 OK 30 100 30 100 3.1-5.3 5.0=43, 2.9/1403=38...(44) Violated in 0 structures by 0.00 A. Peak 1402 from cnoeabs.peaks (1.72, 2.85, 41.78 ppm; 3.79 A): 4 out of 4 assignments used, quality = 1.00: * HB3 LYS 17 + HE2 LYS 17 OK 100 100 100 100 3.6-4.6 5.0=43, 2.9/1403=38...(45) HB3 LYS 17 + HE3 LYS 17 OK 88 97 90 100 4.1-5.2 5.0=43, 2.9/1404=35...(42) HB2 LYS 17 + HE3 LYS 17 OK 73 97 75 100 3.5-5.5 5.0=43, 2.9/1404=35...(42) HB2 LYS 17 + HE2 LYS 17 OK 30 100 30 100 3.1-5.3 5.0=43, 2.9/1403=38...(44) Violated in 0 structures by 0.00 A. Peak 1403 from cnoeabs.peaks (1.24, 2.85, 41.78 ppm; 3.03 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 17 + HE2 LYS 17 OK 98 100 100 98 2.0-3.9 3.9=45, 1.8/1377=30...(40) HG2 LYS 17 + HE3 LYS 17 OK 86 97 90 98 2.1-4.1 3.9=45, 1.8/1378=30...(37) HB3 LEU 23 - HE3 LYS 17 far 0 75 0 - 9.0-13.9 HB3 LEU 23 - HE2 LYS 17 far 0 81 0 - 9.2-14.3 QG2 THR 83 - HE2 LYS 17 far 0 68 0 - 10.0-20.3 Violated in 1 structures by 0.01 A. Peak 1404 from cnoeabs.peaks (1.27, 2.85, 41.78 ppm; 2.95 A): 2 out of 4 assignments used, quality = 0.99: * HG3 LYS 17 + HE2 LYS 17 OK 93 100 95 98 2.0-3.9 3.9=42, 1378/1.8=29...(40) HG3 LYS 17 + HE3 LYS 17 OK 86 97 90 98 2.1-4.0 3.9=42, 1377/1.8=29...(38) HB3 LEU 23 - HE3 LYS 17 far 0 92 0 - 9.0-13.9 HB3 LEU 23 - HE2 LYS 17 far 0 97 0 - 9.2-14.3 Violated in 1 structures by 0.01 A. Peak 1405 from cnoeabs.peaks (1.51, 2.85, 41.78 ppm; 2.69 A): 4 out of 7 assignments used, quality = 1.00: HD3 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.2-3.0 3.0=75, 3.0/1404=20...(29) * HD2 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.4-3.0 3.0=75, 3.0/1404=20...(28) HD2 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.2-3.0 3.0=75, 3.0/1404=19...(26) HD3 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.4-3.0 3.0=75, 3.0/1404=19...(26) QB ALA 72 - HE2 LYS 17 far 0 90 0 - 8.8-12.1 QB ALA 72 - HE3 LYS 17 far 0 85 0 - 9.2-12.0 HB3 LYS 26 - HE3 LYS 17 far 0 94 0 - 10.0-15.3 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 7 assignments used, quality = 1.00: * HD3 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.2-3.0 3.0=75, 3.0/1404=20...(29) HD2 LYS 17 + HE2 LYS 17 OK 97 100 100 97 2.4-3.0 3.0=75, 3.0/1404=20...(28) HD2 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.2-3.0 3.0=75, 3.0/1404=19...(26) HD3 LYS 17 + HE3 LYS 17 OK 94 97 100 97 2.4-3.0 3.0=75, 3.0/1404=19...(26) QB ALA 72 - HE2 LYS 17 far 0 90 0 - 8.8-12.1 QB ALA 72 - HE3 LYS 17 far 0 85 0 - 9.2-12.0 HB3 LYS 26 - HE3 LYS 17 far 0 94 0 - 10.0-15.3 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 5 assignments used, quality = 1.00: * HA LYS 17 + HE3 LYS 17 OK 100 100 100 100 4.2-5.5 1333/3.9=84, 1334/3.9=83...(28) HA LYS 17 + HE2 LYS 17 OK 97 97 100 100 4.0-5.4 1333/3.9=84, 1334/3.9=83...(30) HB THR 13 - HE2 LYS 17 far 0 55 0 - 8.1-15.9 HB THR 13 - HE3 LYS 17 far 0 60 0 - 8.2-15.1 HA LYS 17 - HE2 LYS 65 far 0 71 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 1411 from cnoeabs.peaks (1.72, 2.86, 41.78 ppm; 4.04 A): 6 out of 8 assignments used, quality = 1.00: HB3 LYS 17 + HE2 LYS 17 OK 97 97 100 100 3.6-4.6 5.0=53, 2.9/1403=39...(45) HB3 LYS 17 + HE3 LYS 17 OK 95 100 95 100 4.1-5.2 5.0=53, 2.9/1378=37...(42) * HB2 LYS 17 + HE3 LYS 17 OK 75 100 75 100 3.5-5.5 5.0=53, 2.9/1378=37...(42) HB2 LYS 17 + HE2 LYS 17 OK 63 97 65 100 3.1-5.3 5.0=53, 2.9/1403=39...(44) HB3 LYS 65 + HE2 LYS 65 OK 58 61 95 100 2.1-5.1 5.1=50, 2970/3.0=30...(45) HB3 LYS 65 + HE3 LYS 65 OK 46 51 90 100 2.0-5.5 5.1=50, 2970/3.0=30...(41) HB3 MET 48 - HE3 LYS 65 far 0 28 0 - 8.0-12.6 HB3 MET 48 - HE2 LYS 65 far 0 34 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 1412 from cnoeabs.peaks (1.72, 2.86, 41.78 ppm; 4.04 A): 6 out of 6 assignments used, quality = 1.00: HB3 LYS 17 + HE2 LYS 17 OK 97 97 100 100 3.6-4.6 5.0=53, 2.9/1403=39...(45) * HB3 LYS 17 + HE3 LYS 17 OK 95 100 95 100 4.1-5.2 5.0=53, 2.9/1378=37...(42) HB2 LYS 17 + HE3 LYS 17 OK 75 100 75 100 3.5-5.5 5.0=53, 2.9/1378=37...(42) HB2 LYS 17 + HE2 LYS 17 OK 63 97 65 100 3.1-5.3 5.0=53, 2.9/1403=39...(44) HB3 LYS 65 + HE2 LYS 65 OK 57 60 95 100 2.1-5.1 5.1=50, 2970/3.0=29...(45) HB3 LYS 65 + HE3 LYS 65 OK 45 50 90 100 2.0-5.5 5.1=50, 2970/3.0=29...(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 13 assignments used, quality = 1.00: HG2 LYS 17 + HE2 LYS 17 OK 96 97 100 99 2.0-3.9 3.9=53, 1.8/1378=33...(40) * HG2 LYS 17 + HE3 LYS 17 OK 94 100 95 99 2.1-4.1 3.9=53, 1.8/1378=34...(37) HG3 LYS 65 + HE2 LYS 65 OK 42 43 100 98 2.1-4.0 3.8=62, ~2991=20...(39) HG3 LYS 65 + HE3 LYS 65 OK 35 35 100 98 2.0-3.8 3.8=62, ~2981=20...(35) HD3 LYS 68 - HE2 LYS 65 poor 16 63 25 - 3.3-8.9 HD3 LYS 68 - HE3 LYS 65 poor 11 53 20 - 3.5-8.5 HD2 LYS 68 - HE2 LYS 65 far 0 62 0 - 4.7-10.6 HD2 LYS 68 - HE3 LYS 65 far 0 52 0 - 5.1-10.2 QD1 LEU 34 - HE3 LYS 65 far 0 40 0 - 7.8-11.6 QD1 LEU 34 - HE2 LYS 65 far 0 48 0 - 8.4-12.1 HB3 LEU 23 - HE3 LYS 17 far 0 81 0 - 9.0-13.9 HB3 LEU 23 - HE2 LYS 17 far 0 75 0 - 9.2-14.3 QG2 THR 83 - HE2 LYS 17 far 0 63 0 - 10.0-20.3 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 99 100 100 99 2.1-4.0 3.9=48, 1377/1.8=32...(38) HG3 LYS 17 + HE2 LYS 17 OK 96 97 100 99 2.0-3.9 3.9=48, 1378/1.8=32...(40) HG3 LYS 65 + HE2 LYS 65 OK 67 68 100 97 2.1-4.0 3.8=57, 2956/1.8=24...(39) HG3 LYS 65 + HE3 LYS 65 OK 56 58 100 97 2.0-3.8 3.8=57, 2956/1.8=24...(36) HB3 LYS 68 - HE2 LYS 65 far 0 48 0 - 4.7-10.3 HB3 LYS 68 - HE3 LYS 65 far 0 40 0 - 5.7-10.1 HB3 LEU 23 - HE3 LYS 17 far 0 97 0 - 9.0-13.9 HB3 LEU 23 - HE2 LYS 17 far 0 92 0 - 9.2-14.3 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 13 assignments used, quality = 1.00: * HD2 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.2-3.0 3.0=90, 3.0/1404=20...(26) HD3 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.4-3.0 3.0=90, 3.0/1404=20...(26) HD3 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.2-3.0 3.0=90, 3.0/1404=22...(29) HD2 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.4-3.0 3.0=90, 3.0/1404=22...(28) HD3 LYS 64 - HE3 LYS 65 far 0 50 0 - 4.4-10.3 HD3 LYS 64 - HE2 LYS 65 far 0 60 0 - 5.1-9.6 QB ALA 72 - HE2 LYS 65 far 0 58 0 - 7.9-12.4 QB ALA 72 - HE2 LYS 17 far 0 85 0 - 8.8-12.1 QB ALA 71 - HE2 LYS 65 far 0 65 0 - 8.8-12.7 QB ALA 72 - HE3 LYS 65 far 0 49 0 - 8.8-12.3 QB ALA 71 - HE3 LYS 65 far 0 54 0 - 9.0-12.5 QB ALA 72 - HE3 LYS 17 far 0 90 0 - 9.2-12.0 HB3 LYS 26 - HE3 LYS 17 far 0 98 0 - 10.0-15.3 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 13 assignments used, quality = 1.00: HD2 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.2-3.0 3.0=90, 3.0/1404=20...(26) * HD3 LYS 17 + HE3 LYS 17 OK 99 100 100 99 2.4-3.0 3.0=90, 3.0/1404=20...(26) HD3 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.2-3.0 3.0=90, 3.0/1404=22...(29) HD2 LYS 17 + HE2 LYS 17 OK 97 97 100 99 2.4-3.0 3.0=90, 3.0/1404=22...(28) HD3 LYS 64 - HE3 LYS 65 far 0 50 0 - 4.4-10.3 HD3 LYS 64 - HE2 LYS 65 far 0 60 0 - 5.1-9.6 QB ALA 72 - HE2 LYS 65 far 0 58 0 - 7.9-12.4 QB ALA 72 - HE2 LYS 17 far 0 85 0 - 8.8-12.1 QB ALA 71 - HE2 LYS 65 far 0 65 0 - 8.8-12.7 QB ALA 72 - HE3 LYS 65 far 0 49 0 - 8.8-12.3 QB ALA 71 - HE3 LYS 65 far 0 54 0 - 9.0-12.5 QB ALA 72 - HE3 LYS 17 far 0 90 0 - 9.2-12.0 HB3 LYS 26 - HE3 LYS 17 far 0 98 0 - 10.0-15.3 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 2.7-2.9 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 2.3-3.0 3.0=100 HB3 ASN 18 + HA ASN 18 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 17 - HA ASN 18 far 0 95 0 - 6.4-8.9 HE2 LYS 65 - HA ASN 18 far 0 78 0 - 6.6-13.5 HE3 LYS 17 - HA ASN 18 far 0 100 0 - 7.2-8.9 HE3 LYS 65 - HA ASN 18 far 0 68 0 - 8.4-14.1 HB3 ASN 24 - HA ASN 18 far 0 100 0 - 9.3-10.1 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 2.3-3.0 3.0=100 * HB3 ASN 18 + HA ASN 18 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 17 - HA ASN 18 far 0 93 0 - 6.4-8.9 HE2 LYS 65 - HA ASN 18 far 0 81 0 - 6.6-13.5 HE3 LYS 17 - HA ASN 18 far 0 100 0 - 7.2-8.9 HE3 LYS 65 - HA ASN 18 far 0 71 0 - 8.4-14.1 HB3 ASN 24 - HA ASN 18 far 0 100 0 - 9.3-10.1 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 2.2-3.5 3.9=91, 562/1.8=44...(12) * H ASN 18 + HB2 ASN 18 OK 98 100 100 98 2.1-3.6 3.9=91, 563/1.8=44...(12) H ASN 18 - HB3 ASN 24 far 0 90 0 - 8.8-10.0 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 2.3-3.0 3.0=100 HA ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.7-3.0 3.0=100 HA ASN 18 - HB3 ASN 24 far 0 90 0 - 9.3-10.1 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 5 assignments used, quality = 1.00: * HD21 ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 HD21 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.7-4.0 3.5=100 HD21 ASN 18 - HB3 ASN 24 far 0 90 0 - 6.8-11.4 H HIS 15 - HB2 ASN 18 far 0 96 0 - 8.2-10.7 H HIS 15 - HB3 ASN 18 far 0 96 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1430 from cnoeabs.peaks (7.12, 2.86, 38.54 ppm; 4.02 A): 5 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 2.1-4.0 3.5=100 H MET 21 + HB3 ASN 18 OK 95 100 100 95 2.4-3.5 4429=40, 574/4434=34...(13) H MET 21 + HB2 ASN 18 OK 90 100 100 90 2.9-4.9 4429=36, 4429/1.8=32...(11) H MET 21 + HB3 ASN 24 OK 22 90 25 98 4.8-5.3 3.0/4159=70, ~4157=44...(11) HD22 ASN 18 - HB3 ASN 24 far 0 90 0 - 6.8-10.5 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 2.2-3.5 3.9=91, 562/1.8=44...(12) H ASN 18 + HB2 ASN 18 OK 98 100 100 98 2.1-3.6 3.9=91, 563/1.8=44...(12) H ASN 18 - HB3 ASN 24 far 0 90 0 - 8.8-10.0 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 2.3-3.0 3.0=100 * HA ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.7-3.0 3.0=100 HA ASN 18 - HB3 ASN 24 far 0 90 0 - 9.3-10.1 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 5 assignments used, quality = 1.00: HD21 ASN 18 + HB2 ASN 18 OK 100 100 100 100 2.1-4.1 3.5=100 * HD21 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.7-4.0 3.5=100 HD21 ASN 18 - HB3 ASN 24 far 0 90 0 - 6.8-11.4 H HIS 15 - HB2 ASN 18 far 0 96 0 - 8.2-10.7 H HIS 15 - HB3 ASN 18 far 0 96 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1436 from cnoeabs.peaks (7.12, 2.86, 38.54 ppm; 4.02 A): 5 out of 6 assignments used, quality = 1.00: * HD22 ASN 18 + HB3 ASN 18 OK 100 100 100 100 2.1-4.0 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 95 100 100 95 2.4-3.5 4429=40, 574/4434=34...(13) H MET 21 + HB2 ASN 18 OK 90 100 100 90 2.9-4.9 4429=37, 4429/1.8=32...(11) H MET 21 + HB3 ASN 24 OK 22 90 25 98 4.8-5.3 3.0/4159=70, ~4157=44...(11) HD22 ASN 18 - HB3 ASN 24 far 0 90 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 1437 from cnoeabs.peaks (3.99, 4.02, 50.75 ppm; 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 - 6.5-9.7 HA ALA 72 - HD2 PRO 19 far 0 68 0 - 7.5-8.9 HA ALA 71 - HD2 PRO 19 far 0 81 0 - 9.0-10.8 Violated in 12 structures by 0.28 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 - 6.9-9.7 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 - 6.9-9.7 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 8 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 38 78 60 80 4.1-5.9 4.0/57=41, ~4361=24...(9) HB3 GLU 22 - HD2 PRO 19 far 0 89 0 - 5.5-6.7 HE3 LYS 68 - HD2 PRO 19 far 0 65 0 - 6.9-9.7 HB2 LEU 76 - HD2 PRO 19 far 0 93 0 - 7.5-10.0 QE MET 48 - HD2 PRO 19 far 0 60 0 - 9.7-11.6 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 2.3-3.0 2.3=100 HB3 MET 11 - HD2 PRO 19 poor 18 71 25 - 3.4-9.5 HB2 MET 11 - HD2 PRO 19 far 7 65 10 - 3.6-10.2 HB2 GLU 22 - HD2 PRO 19 far 0 71 0 - 6.8-8.1 HB VAL 66 - HD2 PRO 19 far 0 71 0 - 8.5-10.5 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 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1444 from cnoeabs.peaks (3.99, 3.79, 50.75 ppm; 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 1456/1.8=81, 3.6=78...(12) HA3 GLY 16 - HD3 PRO 19 far 0 92 0 - 5.9-9.0 HA ALA 72 - HD3 PRO 19 far 0 68 0 - 7.7-9.2 HA ALA 71 - HD3 PRO 19 far 0 81 0 - 9.3-10.7 Violated in 20 structures by 0.48 A. Peak 1445 from cnoeabs.peaks (1.98, 3.79, 50.75 ppm; 3.17 A): 4 out of 7 assignments used, quality = 1.00: * HB2 PRO 19 + HD3 PRO 19 OK 100 100 100 100 3.9-4.0 3.0=100 HB3 PRO 19 + HD3 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 PRO 19 + HD3 PRO 19 OK 83 83 100 100 2.3-3.0 2.3=100 HG2 PRO 84 + HD2 PRO 84 OK 60 60 100 100 2.3-3.0 2.3=100 HE3 LYS 68 - HD3 PRO 19 far 0 99 0 - 7.1-10.1 HB2 GLU 77 - HD2 PRO 84 far 0 52 0 - 7.8-13.0 HB3 PRO 81 - HD2 PRO 84 far 0 68 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1446 from cnoeabs.peaks (1.98, 3.79, 50.75 ppm; 3.17 A): 4 out of 7 assignments used, quality = 1.00: * HB3 PRO 19 + HD3 PRO 19 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 19 + HD3 PRO 19 OK 100 100 100 100 3.9-4.0 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 HE3 LYS 68 - HD3 PRO 19 far 0 100 0 - 7.1-10.1 HB2 GLU 77 - HD2 PRO 84 far 0 44 0 - 7.8-13.0 HB3 PRO 81 - HD2 PRO 84 far 0 63 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1447 from cnoeabs.peaks (1.96, 3.79, 50.75 ppm; 3.16 A): 4 out of 12 assignments used, quality = 1.00: * HG2 PRO 19 + HD3 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 19 + HD3 PRO 19 OK 83 83 100 100 3.9-4.0 3.0=100 HB3 PRO 19 + HD3 PRO 19 OK 73 73 100 100 3.0-3.9 3.0=100 HG3 PRO 84 + HD2 PRO 84 OK 67 67 100 100 2.3-3.0 2.3=100 HB VAL 20 - HD3 PRO 19 far 0 78 0 - 4.1-6.1 HB3 GLU 22 - HD3 PRO 19 far 0 89 0 - 5.1-6.5 HE3 LYS 68 - HD3 PRO 19 far 0 65 0 - 7.1-10.1 HB2 LEU 76 - HD3 PRO 19 far 0 93 0 - 7.1-9.8 HB2 GLU 77 - HD2 PRO 84 far 0 73 0 - 7.8-13.0 HB3 PRO 81 - HD2 PRO 84 far 0 68 0 - 8.2-9.0 HB2 LEU 76 - HD2 PRO 84 far 0 63 0 - 9.5-15.3 QE MET 48 - HD3 PRO 19 far 0 60 0 - 9.9-11.8 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 7 assignments used, quality = 1.00: * HG3 PRO 19 + HD3 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 PRO 84 + HD2 PRO 84 OK 65 65 100 100 3.0-4.0 3.0=100 HB3 MET 11 - HD3 PRO 19 poor 14 71 20 - 3.7-9.9 HB2 MET 11 - HD3 PRO 19 far 7 65 10 - 3.3-10.9 HG2 PRO 81 - HD2 PRO 84 far 0 71 0 - 6.1-11.2 HB2 GLU 22 - HD3 PRO 19 far 0 71 0 - 6.4-7.9 HB VAL 66 - HD3 PRO 19 far 0 71 0 - 9.0-10.8 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): 3 out of 5 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 OK 81 83 100 98 3.9-4.0 2.3/1456=65, 2.3/1444=56...(7) HE3 LYS 68 - HA PRO 19 far 0 99 0 - 9.2-9.9 HB2 GLU 25 - HA PRO 19 far 0 95 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1453 from cnoeabs.peaks (1.98, 3.99, 64.88 ppm; 3.14 A): 3 out of 5 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 OK 71 73 100 97 3.9-4.0 2.3/1456=65, 2.3/1444=56...(7) HE3 LYS 68 - HA PRO 19 far 0 100 0 - 9.2-9.9 HB2 GLU 25 - HA PRO 19 far 0 98 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1454 from cnoeabs.peaks (1.96, 3.99, 64.88 ppm; 3.19 A): 4 out of 7 assignments used, quality = 1.00: * HG2 PRO 19 + HA PRO 19 OK 98 100 100 98 3.9-4.0 2.3/1456=67, 2.3/1444=58...(9) HB3 GLU 22 + HA PRO 19 OK 86 89 100 97 2.1-4.0 4146=53, 1.8/4144=50...(9) 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 HB2 LEU 76 - HA PRO 19 far 0 93 0 - 5.1-6.8 HB VAL 20 - HA PRO 19 far 0 78 0 - 5.6-5.8 HE3 LYS 68 - HA PRO 19 far 0 65 0 - 9.2-9.9 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 = 1.00: * HG3 PRO 19 + HA PRO 19 OK 100 100 100 100 3.9-4.0 3.8=88, 2.3/1456=82...(7) HB2 GLU 22 + HA PRO 19 OK 56 71 80 99 3.6-4.6 1.8/4146=71, 4144=61...(9) HB3 MET 11 - HA PRO 19 far 0 71 0 - 6.6-12.4 HB2 MET 11 - HA PRO 19 far 0 65 0 - 6.8-13.0 Violated in 8 structures by 0.03 A. Peak 1456 from cnoeabs.peaks (4.02, 3.99, 64.88 ppm; 2.92 A): 1 out of 1 assignment used, quality = 0.38: * HD2 PRO 19 + HA PRO 19 OK 38 100 40 95 3.6-4.1 1.8/1444=55, 3.6=54...(10) Violated in 20 structures by 0.98 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 poor 17 68 25 - 4.2-5.3 HA ALA 72 - HB3 PRO 19 far 0 67 0 - 5.6-6.9 HA ALA 71 - HB2 PRO 19 far 0 81 0 - 6.8-7.9 HA3 GLY 16 - HB3 PRO 19 far 0 91 0 - 7.6-11.3 HA ALA 71 - HB3 PRO 19 far 0 80 0 - 7.9-9.3 HA3 GLY 16 - HB2 PRO 19 far 0 92 0 - 9.3-12.3 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 2.3-2.7 2.3=100 HG3 PRO 19 + HB3 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 MET 11 - HB3 PRO 19 far 0 70 0 - 5.0-12.7 HB2 MET 11 - HB3 PRO 19 far 0 65 0 - 5.4-13.7 HB2 MET 11 - HB2 PRO 19 far 0 65 0 - 5.6-14.1 HB2 GLU 22 - HB3 PRO 19 far 0 70 0 - 5.6-6.8 HB3 MET 11 - HB2 PRO 19 far 0 71 0 - 5.7-13.3 HB2 GLU 22 - HB2 PRO 19 far 0 71 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 1463 from cnoeabs.peaks (4.02, 1.98, 32.46 ppm; 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 - 9.0-10.0 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 poor 19 67 30 95 4.2-5.3 2.1/6030=34, 5679=29...(14) HA ALA 72 - HB3 PRO 19 far 0 68 0 - 5.6-6.9 HA ALA 71 - HB2 PRO 19 far 0 80 0 - 6.8-7.9 HA3 GLY 16 - HB3 PRO 19 far 0 92 0 - 7.6-11.3 HA ALA 71 - HB3 PRO 19 far 0 81 0 - 7.9-9.3 HA3 GLY 16 - HB2 PRO 19 far 0 91 0 - 9.3-12.3 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 2.3-3.0 2.3=100 HG3 PRO 19 + HB2 PRO 19 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 MET 11 - HB3 PRO 19 far 0 71 0 - 5.0-12.7 HB2 MET 11 - HB3 PRO 19 far 0 65 0 - 5.4-13.7 HB2 MET 11 - HB2 PRO 19 far 0 65 0 - 5.6-14.1 HB2 GLU 22 - HB3 PRO 19 far 0 71 0 - 5.6-6.8 HB3 MET 11 - HB2 PRO 19 far 0 70 0 - 5.7-13.3 HB2 GLU 22 - HB2 PRO 19 far 0 70 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 1470 from cnoeabs.peaks (4.02, 1.98, 32.46 ppm; 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 - 9.0-10.0 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 3.9-4.0 3.8=100 HA ALA 72 - HG2 PRO 19 far 0 68 0 - 5.3-7.2 HA ALA 71 - HG2 PRO 19 far 0 81 0 - 6.9-8.7 HA3 GLY 16 - HG2 PRO 19 far 0 92 0 - 8.7-11.4 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 4 71 5 - 3.7-11.7 HB2 MET 11 - HG2 PRO 19 far 3 65 5 - 3.1-12.4 HB2 GLU 22 - HG2 PRO 19 far 0 71 0 - 7.2-8.5 HB VAL 66 - HG2 PRO 19 far 0 71 0 - 8.6-9.7 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 - 7.8-8.8 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 3.9-4.0 3.8=100 HA ALA 72 - HG3 PRO 19 far 0 68 0 - 5.7-7.5 HA ALA 71 - HG3 PRO 19 far 0 81 0 - 7.2-8.4 HA3 GLY 16 - HG3 PRO 19 far 0 92 0 - 7.5-11.1 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 2.3-2.7 2.3=100 HB3 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 19 + HG3 PRO 19 OK 83 83 100 100 1.8-1.8 1.8=100 HE3 LYS 68 - HG3 PRO 19 far 0 99 0 - 6.9-9.4 HB2 GLU 77 - HG3 PRO 19 far 0 81 0 - 9.8-12.2 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 2.3-3.0 2.3=100 HB2 PRO 19 + HG3 PRO 19 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 19 + HG3 PRO 19 OK 73 73 100 100 1.8-1.8 1.8=100 HE3 LYS 68 - HG3 PRO 19 far 0 100 0 - 6.9-9.4 HB2 GLU 77 - HG3 PRO 19 far 0 71 0 - 9.8-12.2 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 9 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 2.3-2.7 2.3=100 HB3 PRO 19 + HG3 PRO 19 OK 73 73 100 100 2.3-3.0 2.3=100 HB VAL 20 - HG3 PRO 19 far 0 78 0 - 4.2-6.4 HB3 GLU 22 - HG3 PRO 19 far 0 89 0 - 6.0-7.5 HB2 LEU 76 - HG3 PRO 19 far 0 93 0 - 6.2-8.1 HE3 LYS 68 - HG3 PRO 19 far 0 65 0 - 6.9-9.4 QE MET 48 - HG3 PRO 19 far 0 60 0 - 9.1-10.7 HB2 GLU 77 - HG3 PRO 19 far 0 100 0 - 9.8-12.2 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 2.3-3.0 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 2.3-3.0 2.3=100 HA ALA 67 - HG3 PRO 19 far 0 98 0 - 8.1-9.2 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 2.7-2.9 3.0=100 H LYS 17 - HA VAL 20 far 0 100 0 - 9.7-11.5 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 64 78 85 96 4.0-5.9 ~56=32, 4380/5682=29...(18) HB3 GLU 22 - HA VAL 20 far 0 100 0 - 5.5-7.0 QE MET 48 - HA VAL 20 far 0 99 0 - 7.5-8.2 HB2 LEU 76 - HA VAL 20 far 0 99 0 - 7.6-8.9 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 6 assignments used, quality = 0.99: * QG1 VAL 20 + HA VAL 20 OK 95 100 100 95 2.3-2.7 3.2=64, 1496/3.0=28...(15) QG2 VAL 20 + HA VAL 20 OK 86 90 100 95 2.0-2.3 3.2=64, 1501/3.0=33...(15) QD1 LEU 30 - HA VAL 20 far 0 73 0 - 5.0-5.8 QD1 LEU 12 - HA VAL 20 far 0 100 0 - 6.8-11.4 HG2 LYS 26 - HA VAL 20 far 0 100 0 - 7.5-9.9 QD1 LEU 79 - HA VAL 20 far 0 98 0 - 9.3-10.9 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 6 assignments used, quality = 0.99: * QG2 VAL 20 + HA VAL 20 OK 96 100 100 96 2.0-2.3 3.2=65, 1501/3.0=37...(16) QG1 VAL 20 + HA VAL 20 OK 85 90 100 94 2.3-2.7 3.2=65, 1496/3.0=26...(15) QD2 LEU 76 - HA VAL 20 far 0 93 0 - 5.8-6.7 QD1 LEU 12 - HA VAL 20 far 0 90 0 - 6.8-11.4 HG2 LYS 26 - HA VAL 20 far 0 87 0 - 7.5-9.9 QD1 LEU 79 - HA VAL 20 far 0 99 0 - 9.3-10.9 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 2.2-2.7 1501/2.1=63, 568=62...(13) H LYS 17 - HB VAL 20 far 0 100 0 - 8.7-10.5 HD21 ASN 63 - HB VAL 20 far 0 97 0 - 9.5-14.6 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 5 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 - 6.2-10.0 QD1 LEU 30 - HB VAL 20 far 0 73 0 - 7.1-8.1 HG2 LYS 26 - HB VAL 20 far 0 100 0 - 9.6-12.0 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 6 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 - 6.2-10.0 QD2 LEU 76 - HB VAL 20 far 0 93 0 - 7.6-8.7 HG2 LYS 26 - HB VAL 20 far 0 87 0 - 9.6-12.0 HG3 LYS 64 - HB VAL 20 far 0 73 0 - 10.0-12.3 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 3.6-3.8 4.0=90, 1491/2.1=84...(18) HD21 ASN 63 - QG1 VAL 20 far 0 97 0 - 8.0-12.9 H LYS 17 - QG1 VAL 20 far 0 100 0 - 8.5-10.7 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 2.3-2.7 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 7 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 - 4.9-6.8 QE MET 48 - QG1 VAL 20 far 0 99 0 - 5.3-6.1 HB3 GLU 22 - QG1 VAL 20 far 0 100 0 - 6.1-7.1 HB2 LEU 76 - QG1 VAL 20 far 0 99 0 - 9.0-10.1 HB2 GLU 33 - QG1 VAL 20 far 0 100 0 - 9.1-11.3 HG3 GLU 49 - QG1 VAL 20 far 0 97 0 - 9.8-10.8 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 2.1-2.9 570=67, 1491/2.1=65...(21) HD21 ASN 63 - QG2 VAL 20 far 0 97 0 - 7.0-11.6 H LYS 17 - QG2 VAL 20 far 0 100 0 - 8.7-10.2 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 2.0-2.3 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 7 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 55 78 85 83 2.7-4.6 4.9/1501=22...(17) QE MET 48 - QG2 VAL 20 far 0 99 0 - 4.9-5.5 HB3 GLU 22 - QG2 VAL 20 far 0 100 0 - 6.1-7.7 HB2 LEU 76 - QG2 VAL 20 far 0 99 0 - 7.6-8.7 HG3 GLU 49 - QG2 VAL 20 far 0 97 0 - 8.7-10.0 HB2 GLU 33 - QG2 VAL 20 far 0 100 0 - 8.9-11.0 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 - 4.7-8.2 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 2.3-2.7 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 - 5.3-7.1 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 2.3-3.0 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 3.3-3.8 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 2.4-3.8 1535=100, 1.8/1528=80...(23) HG3 GLU 25 - HA MET 21 far 0 96 0 - 5.0-7.1 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 2.3-2.7 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 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 1513 from cnoeabs.peaks (7.12, 2.06, 32.01 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: * H MET 21 + HB2 MET 21 OK 100 100 100 100 3.5-3.7 574/1.8=72, 4.0=68...(13) HD22 ASN 18 - HB2 MET 21 far 10 100 10 - 3.5-8.1 Violated in 20 structures by 0.10 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 2.3-2.7 3.0=100 HA ALA 74 - HB2 GLN 55 far 0 41 0 - 9.5-12.2 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 2.5-3.0 2.9=74, 2573/3.0=21...(14) HB VAL 52 - HB2 GLN 55 far 4 37 10 - 3.2-8.6 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 2.5-3.0 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 2 assignments used, quality = 1.00: * HG3 MET 21 + HB2 MET 21 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 25 - HB2 MET 21 far 0 96 0 - 4.5-7.2 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 2.5-3.2 574=100, 1513/1.8=76...(16) HD22 ASN 18 - HB3 MET 21 far 15 100 15 - 2.1-7.0 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 2.3-3.0 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 2.4-2.8 1544=100, 1529/2.9=20...(16) HG2 GLU 22 - HB3 MET 21 far 0 98 0 - 3.7-8.1 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 2.3-3.0 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 2.4-3.0 2.9=100 HG3 GLU 25 - HB3 MET 21 far 0 96 0 - 4.9-8.2 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 2.4-2.8 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 - 3.7-8.1 Violated in 0 structures by 0.00 A. Peak 1527 from cnoeabs.peaks (7.12, 2.63, 32.07 ppm; 3.51 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + HG2 MET 21 OK 100 100 100 100 1.9-3.0 575=73, 576/1.8=61...(16) HD22 ASN 18 + HG2 MET 21 OK 62 100 65 95 1.9-6.0 4326/3.4=24, 3.5/4435=21...(20) 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 3.3-3.8 1510=76, 1535/1.8=72...(21) Violated in 5 structures by 0.02 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 2.5-3.0 2.9=100 QE MET 21 + HG2 MET 21 OK 95 100 100 95 2.1-3.4 3.4=66, 1544/2.9=50...(13) HG2 GLU 22 - HG2 MET 21 far 0 98 0 - 4.8-8.3 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 2.3-3.0 2.9=100 Violated in 2 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 - 6.6-9.4 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 2.5-3.0 2.9=100 * QE MET 21 + HG2 MET 21 OK 95 100 100 95 2.1-3.4 3.4=66, 1544/2.9=50...(13) HG2 GLU 22 - HG2 MET 21 far 0 97 0 - 4.8-8.3 Violated in 0 structures by 0.00 A. Peak 1534 from cnoeabs.peaks (7.12, 2.46, 32.07 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + HG3 MET 21 OK 100 100 100 100 2.0-3.1 576=77, 575/1.8=65...(16) HD22 ASN 18 + HG3 MET 21 OK 38 100 40 96 3.6-6.5 1527/1.8=29, 4326/3.4=25...(20) 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 2.4-3.8 1511=88, 1528/1.8=75...(23) Violated in 3 structures by 0.01 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 2.4-3.0 2.9=100 QE MET 21 + HG3 MET 21 OK 96 100 100 96 2.2-3.3 3.4=70, 1544/2.9=52...(12) HG2 GLU 22 - HG3 MET 21 far 0 98 0 - 5.7-9.0 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 2.4-3.0 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 2.4-3.0 2.9=100 * QE MET 21 + HG3 MET 21 OK 96 100 100 96 2.2-3.3 3.4=70, 1544/2.9=52...(12) HG2 GLU 22 - HG3 MET 21 far 0 97 0 - 5.7-9.0 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 3.4-4.2 574/1544=91, 575/3.4=76...(15) HD22 ASN 18 + QE MET 21 OK 100 100 100 100 1.8-4.6 1.7/4323=71, 4326=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 = 0.89: * HB3 MET 21 + QE MET 21 OK 89 100 100 89 2.4-2.8 1526=49, 2.9/1533=20...(16) Violated in 14 structures by 0.03 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 2.1-3.4 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 2.2-3.3 3.4=100 HG3 GLU 25 - QE MET 21 far 0 96 0 - 6.5-8.7 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 1 assignment used, quality = 1.00: * H GLU 22 + HA GLU 22 OK 100 100 100 100 2.7-2.9 3.0=100 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 2.2-2.4 3.0=100 HG3 PRO 19 - HA GLU 22 far 0 71 0 - 8.6-9.4 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 2.5-3.0 3.0=100 HB VAL 20 - HA GLU 22 far 0 100 0 - 7.4-8.1 HG2 PRO 19 - HA GLU 22 far 0 89 0 - 8.0-9.4 HB2 LEU 76 - HA GLU 22 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1552 from cnoeabs.peaks (2.07, 3.89, 59.27 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 22 + HA GLU 22 OK 100 100 100 100 2.9-3.8 1567=75, 1.8/1573=61...(14) HB3 GLU 25 + HA GLU 22 OK 52 63 100 83 2.6-3.7 1.8/4164=59, 4.1/1037=33...(6) HB2 MET 21 - HA GLU 22 far 15 98 15 - 4.0-5.0 QE MET 21 - HA GLU 22 far 0 97 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 1553 from cnoeabs.peaks (2.12, 3.89, 59.27 ppm; 3.21 A): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 22 + HA GLU 22 OK 100 100 100 100 3.7-3.8 1573=67, 1.8/1567=57...(17) HB3 GLU 25 + HA GLU 22 OK 61 76 100 81 2.6-3.7 1.8/4164=55, 600/1037=31...(5) Violated in 4 structures by 0.01 A. Peak 1554 from cnoeabs.peaks (8.23, 1.84, 29.30 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 22 + HB2 GLU 22 OK 100 100 100 100 3.0-3.6 580=100, 581/1.8=88...(13) H ALA 86 - HB2 GLU 22 far 0 89 0 - 9.4-23.3 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 2.2-2.4 3.0=100 HA LEU 73 - HB2 GLU 22 far 0 76 0 - 7.1-8.7 HA ALA 69 - HB2 GLU 22 far 0 81 0 - 8.8-10.1 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 4 assignments used, quality = 1.00: * HB3 GLU 22 + HB2 GLU 22 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 76 - HB2 GLU 22 far 0 100 0 - 6.6-8.4 HG2 PRO 19 - HB2 GLU 22 far 0 89 0 - 7.2-8.5 HB VAL 20 - HB2 GLU 22 far 0 100 0 - 7.5-8.8 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 HB3 GLU 25 - HB2 GLU 22 far 3 63 5 - 4.2-5.8 HB2 MET 21 - HB2 GLU 22 far 0 98 0 - 5.6-6.7 QE MET 21 - HB2 GLU 22 far 0 97 0 - 5.7-7.2 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 2.4-3.0 3.0=100 HB3 GLU 25 - HB2 GLU 22 far 11 76 15 - 4.2-5.8 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 4 assignments used, quality = 1.00: * H GLU 22 + HB3 GLU 22 OK 100 100 100 100 2.1-2.8 581=100, 580/1.8=69...(16) H ASP 88 - HB2 GLU 77 far 0 70 0 - 6.1-22.9 H ALA 86 - HB2 GLU 77 far 0 70 0 - 7.2-18.2 H ALA 86 - HB3 GLU 22 far 0 89 0 - 9.7-24.2 Violated in 0 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 2.5-3.0 3.0=100 HA GLU 77 + HB2 GLU 77 OK 66 66 100 100 2.6-2.9 3.0=100 HA LEU 73 - HB3 GLU 22 far 0 76 0 - 5.9-8.4 HA LEU 73 - HB2 GLU 77 far 0 58 0 - 6.3-7.4 HA ALA 69 - HB3 GLU 22 far 0 81 0 - 7.0-9.0 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 6 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 - 5.0-6.1 HG3 PRO 19 - HB3 GLU 22 far 0 71 0 - 6.0-7.5 HG2 PRO 81 - HB2 GLU 77 far 0 68 0 - 6.7-8.1 HB3 PRO 84 - HB2 GLU 77 far 0 78 0 - 8.8-15.0 HG3 PRO 19 - HB2 GLU 77 far 0 54 0 - 9.8-12.2 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 7 assignments used, quality = 0.99: * HG2 GLU 22 + HB3 GLU 22 OK 96 100 100 96 2.4-3.0 1569=62, 1.8/1565=51...(14) HB3 GLU 77 + HB2 GLU 77 OK 86 86 100 100 1.8-1.8 1.8=100 HB2 MET 21 - HB3 GLU 22 far 0 98 0 - 4.7-6.5 QE MET 21 - HB3 GLU 22 far 0 97 0 - 4.8-6.4 HB3 GLU 25 - HB3 GLU 22 far 0 63 0 - 5.3-6.4 HA ALA 75 - HB2 GLU 77 far 0 74 0 - 6.1-7.0 HA ALA 75 - HB3 GLU 22 far 0 92 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1565 from cnoeabs.peaks (2.12, 1.94, 29.30 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 22 + HB3 GLU 22 OK 100 100 100 100 2.3-2.5 3.0=86, 1.8/1569=64...(15) HB3 GLU 25 - HB3 GLU 22 far 0 76 0 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 1566 from cnoeabs.peaks (8.23, 2.07, 36.01 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 22 + HG2 GLU 22 OK 100 100 100 100 1.9-4.4 583/1.8=94, 581/1569=80...(11) H ALA 86 - HG2 GLU 22 far 0 89 0 - 9.0-21.6 Violated in 3 structures by 0.02 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 2.9-3.8 4.0=77, 1573/1.8=73...(14) HA LEU 73 - HG2 GLU 22 far 0 76 0 - 5.5-7.4 HA ALA 69 - HG2 GLU 22 far 0 81 0 - 7.0-9.6 HA GLU 77 - HG2 GLU 22 far 0 85 0 - 8.8-11.8 Violated in 3 structures by 0.01 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 - 5.9-8.4 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 4 assignments used, quality = 1.00: * HB3 GLU 22 + HG2 GLU 22 OK 100 100 100 100 2.4-3.0 3.0=93, 1565/1.8=69...(15) HB2 LEU 76 - HG2 GLU 22 far 0 100 0 - 5.1-7.7 HG2 PRO 19 - HG2 GLU 22 far 0 89 0 - 5.5-8.2 HB VAL 20 - HG2 GLU 22 far 0 100 0 - 5.9-8.8 Violated in 19 structures by 0.07 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 - 4.9-6.8 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 2 assignments used, quality = 1.00: * H GLU 22 + HG3 GLU 22 OK 100 100 100 100 2.4-4.0 583=100, 581/1565=80...(11) H ALA 86 - HG3 GLU 22 far 0 89 0 - 9.4-22.6 Violated in 0 structures by 0.00 A. Peak 1573 from cnoeabs.peaks (3.89, 2.12, 36.01 ppm; 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 4.0=78, 1567/1.8=74...(17) HA LEU 73 - HG3 GLU 22 far 0 76 0 - 5.0-6.6 HA ALA 69 - HG3 GLU 22 far 0 81 0 - 6.8-8.0 HA GLU 77 - HG3 GLU 22 far 0 85 0 - 9.2-10.7 Violated in 20 structures by 0.10 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 2.4-3.0 3.0=100 HG3 PRO 19 - HG3 GLU 22 far 0 71 0 - 5.4-6.8 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 4 assignments used, quality = 1.00: * HB3 GLU 22 + HG3 GLU 22 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LEU 76 - HG3 GLU 22 far 0 100 0 - 5.2-6.8 HG2 PRO 19 - HG3 GLU 22 far 0 89 0 - 5.3-6.6 HB VAL 20 - HG3 GLU 22 far 0 100 0 - 6.0-7.8 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 - 5.6-7.9 HB3 GLU 25 - HG3 GLU 22 far 0 63 0 - 5.8-7.3 HB2 MET 21 - HG3 GLU 22 far 0 98 0 - 5.8-7.7 HA ALA 75 - HG3 GLU 22 far 0 92 0 - 9.0-11.5 HB3 GLU 77 - HG3 GLU 22 far 0 100 0 - 9.4-11.1 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 2.7-2.9 3.0=100 H LEU 23 - HA LEU 73 far 0 80 0 - 5.8-6.9 H ASN 90 - HA LEU 73 far 0 77 0 - 9.5-30.2 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 5 assignments used, quality = 1.00: * HB2 LEU 23 + HA LEU 23 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 23 - HA LEU 73 far 0 80 0 - 5.4-7.2 HB2 GLU 25 - HA LEU 23 far 0 76 0 - 6.3-7.1 HB2 LYS 78 - HA LEU 73 far 0 56 0 - 7.4-8.0 HB2 LYS 78 - HA LEU 23 far 0 78 0 - 9.5-10.9 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 7 assignments used, quality = 1.00: * HB3 LEU 23 + HA LEU 23 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LEU 23 - HA LEU 73 far 8 80 10 - 4.2-5.5 HB2 LEU 79 - HA LEU 23 far 0 99 0 - 6.6-7.6 HG2 LYS 17 - HA LEU 23 far 0 81 0 - 7.5-13.3 HG3 LYS 17 - HA LEU 23 far 0 97 0 - 8.0-12.5 HB2 LEU 79 - HA LEU 73 far 0 77 0 - 8.4-9.1 HG2 LYS 17 - HA LEU 73 far 0 58 0 - 9.2-13.8 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 2.8-3.5 2.1/1584=72, 4.3=69...(13) HG LEU 73 + HA LEU 73 OK 77 77 100 100 2.7-4.2 3.7=100 HG LEU 85 - HA LEU 73 far 0 78 0 - 5.2-19.2 HB2 LEU 87 - HA LEU 73 far 0 72 0 - 5.9-24.4 HG LEU 87 - HA LEU 73 far 0 80 0 - 6.2-22.2 HB3 LEU 85 - HA LEU 73 far 0 59 0 - 6.6-18.8 HG LEU 23 - HA LEU 73 far 0 80 0 - 6.9-7.8 HB2 LEU 12 - HA LEU 73 far 0 72 0 - 7.3-13.7 HD3 LYS 14 - HA LEU 73 far 0 43 0 - 7.7-23.0 HD2 LYS 14 - HA LEU 73 far 0 45 0 - 7.9-22.2 HG LEU 73 - HA LEU 23 far 0 99 0 - 8.0-10.6 HD2 LYS 91 - HA LEU 73 far 0 45 0 - 9.1-29.2 HD3 LYS 91 - HA LEU 73 far 0 47 0 - 9.3-28.4 HD2 LYS 14 - HA LEU 23 far 0 65 0 - 9.5-22.9 HD3 LYS 14 - HA LEU 23 far 0 63 0 - 10.0-23.7 HG LEU 85 - HA LEU 23 far 0 99 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 1583 from cnoeabs.peaks (0.91, 3.93, 57.73 ppm; 3.33 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 23 + HA LEU 23 OK 100 100 100 100 3.8-4.0 3.9=64, 2.1/1584=62...(15) HD3 LYS 26 + HA LEU 23 OK 82 92 95 94 2.2-5.2 3.0/4523=36, 610/4526=34...(10) QD2 LEU 23 - HA LEU 73 far 0 80 0 - 4.3-5.2 QG2 VAL 52 - HA LEU 23 far 0 68 0 - 4.7-6.8 QD1 LEU 87 - HA LEU 73 far 0 59 0 - 5.1-19.0 QD1 LEU 85 - HA LEU 73 far 0 54 0 - 5.6-15.6 QG2 VAL 52 - HA LEU 73 far 0 47 0 - 6.8-7.8 HB3 LEU 30 - HA LEU 23 far 0 92 0 - 7.1-8.3 HD3 LYS 26 - HA LEU 73 far 0 68 0 - 7.5-11.2 QD1 LEU 85 - HA LEU 23 far 0 76 0 - 8.3-18.5 QD1 LEU 87 - HA LEU 23 far 0 83 0 - 8.7-19.0 Violated in 19 structures by 0.18 A. Peak 1584 from cnoeabs.peaks (0.79, 3.93, 57.73 ppm; 2.93 A): 2 out of 8 assignments used, quality = 0.98: * QD1 LEU 23 + HA LEU 23 OK 98 100 100 98 1.9-2.5 1614=49, 1616/3.0=43...(16) QD1 LEU 73 + HA LEU 73 OK 21 72 30 98 3.3-4.0 3190=49, 2.1/3197=44...(17) QD1 LEU 30 - HA LEU 23 far 9 87 10 - 3.6-4.5 QD1 LEU 23 - HA LEU 73 far 0 80 0 - 4.3-5.7 QD2 LEU 79 - HA LEU 23 far 0 100 0 - 6.9-9.1 QD1 LEU 30 - HA LEU 73 far 0 63 0 - 7.3-8.3 QD2 LEU 79 - HA LEU 73 far 0 80 0 - 7.4-9.2 QD1 LEU 73 - HA LEU 23 far 0 96 0 - 8.4-9.4 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 2.2-3.0 3.9=100 H LEU 23 - HE3 LYS 68 far 0 38 0 - 8.9-9.7 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 4.1-4.8 2.1/6102=83, 5768/3.1=45...(13) HA LEU 73 - HB2 LEU 23 far 0 85 0 - 5.4-7.2 HA LEU 76 - HB2 LEU 23 far 0 98 0 - 6.2-7.2 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 - 4.5-8.4 HG2 LYS 17 - HB2 LEU 23 far 0 81 0 - 8.0-13.5 HB2 LEU 79 - HB2 LEU 23 far 0 99 0 - 8.1-9.3 HG3 LYS 17 - HB2 LEU 23 far 0 97 0 - 8.2-13.0 HB3 LEU 23 - HE3 LYS 68 far 0 38 0 - 8.6-10.5 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 2.4-2.6 3.0=100 HB2 LYS 68 + HE3 LYS 68 OK 35 35 100 100 2.6-3.8 3095/1.8=68, 4.9=59...(18) HG LEU 73 - HB2 LEU 23 far 0 99 0 - 6.4-9.4 HG LEU 23 - HE3 LYS 68 far 0 38 0 - 8.6-10.9 HG LEU 73 - HE3 LYS 68 far 0 35 0 - 9.1-11.3 HB2 LYS 68 - HB2 LEU 23 far 0 99 0 - 9.2-10.5 HB2 LEU 12 - HE3 LYS 68 far 0 33 0 - 9.6-15.0 HB2 LEU 12 - HB2 LEU 23 far 0 96 0 - 9.8-14.2 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 10 assignments used, quality = 1.00: * QD2 LEU 23 + HB2 LEU 23 OK 100 100 100 100 2.0-2.5 3.1=100 QG2 VAL 52 - HB2 LEU 23 far 3 68 5 - 3.8-6.5 HD3 LYS 26 - HB2 LEU 23 far 0 92 0 - 4.9-7.8 HB3 LEU 30 - HB2 LEU 23 far 0 92 0 - 5.2-6.9 QD2 LEU 23 - HE3 LYS 68 far 0 38 0 - 6.3-8.0 HB3 LEU 30 - HE3 LYS 68 far 0 31 0 - 7.8-10.4 QG2 VAL 52 - HE3 LYS 68 far 0 20 0 - 8.1-10.3 QD1 LEU 87 - HB2 LEU 23 far 0 83 0 - 8.2-19.4 QD1 LEU 85 - HB2 LEU 23 far 0 76 0 - 9.5-19.7 QD1 LEU 87 - HE3 LYS 68 far 0 26 0 - 9.9-24.3 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 3.1-3.2 3.1=100 QD1 LEU 30 + HB2 LEU 23 OK 82 87 100 95 2.5-3.9 6079/3.0=56, 6078/1.8=37...(13) HG3 LYS 68 + HE3 LYS 68 OK 31 31 100 100 3.1-3.7 3.7=100 QD1 LEU 30 - HE3 LYS 68 far 0 28 0 - 7.0-8.9 QD1 LEU 73 - HB2 LEU 23 far 0 96 0 - 7.3-8.7 QD2 LEU 79 - HB2 LEU 23 far 0 100 0 - 7.4-9.6 QD1 LEU 73 - HE3 LYS 68 far 0 33 0 - 8.1-10.9 HG3 LYS 68 - HB2 LEU 23 far 0 92 0 - 8.4-10.6 QD1 LEU 23 - HE3 LYS 68 far 0 38 0 - 8.9-10.3 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 2.2-2.9 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 2.3-2.6 3.0=100 HA ALA 72 + HB3 LEU 23 OK 57 57 100 99 3.6-4.6 2.1/5672=57, ~6102=54...(13) HA LEU 76 - HB3 LEU 23 poor 20 98 20 - 4.6-6.0 HA LEU 73 - HB3 LEU 23 poor 14 85 40 42 4.2-5.5 4.5/5672=32, 4224/4471=8 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 5 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 - 8.4-9.0 HE3 LYS 68 - HB3 LEU 23 far 0 60 0 - 8.6-10.5 HB2 LYS 78 - HB3 LEU 23 far 0 78 0 - 8.9-10.3 HB2 GLN 55 - HB3 LEU 23 far 0 81 0 - 10.0-13.7 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 6 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 - 6.0-8.5 HG LEU 85 - HB3 LEU 23 far 0 99 0 - 9.1-22.0 HB2 LEU 12 - HB3 LEU 23 far 0 96 0 - 9.3-14.6 HB2 LYS 68 - HB3 LEU 23 far 0 99 0 - 9.4-11.6 HD2 LYS 14 - HB3 LEU 23 far 0 65 0 - 9.5-23.0 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 2.2-2.7 3.1=100 HD3 LYS 26 - HB3 LEU 23 far 5 92 5 - 4.2-7.4 QG2 VAL 52 - HB3 LEU 23 far 3 68 5 - 4.4-6.2 HB3 LEU 30 - HB3 LEU 23 far 0 92 0 - 6.7-8.0 QD1 LEU 87 - HB3 LEU 23 far 0 83 0 - 7.7-18.1 QD1 LEU 85 - HB3 LEU 23 far 0 76 0 - 8.0-18.3 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 5 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 83 87 100 95 3.7-4.4 6079/3.0=57, 6078=37...(14) QD1 LEU 73 - HB3 LEU 23 far 0 96 0 - 6.7-7.6 QD2 LEU 79 - HB3 LEU 23 far 0 100 0 - 6.8-8.8 HG3 LYS 68 - HB3 LEU 23 far 0 92 0 - 9.0-11.8 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 5 assignments used, quality = 1.00: * H LEU 23 + HG LEU 23 OK 100 100 100 100 4.3-4.6 588=100, 589/2.1=98...(13) H ASN 90 - HG LEU 85 far 0 98 0 - 6.0-16.6 H LEU 23 - HG LEU 73 far 0 98 0 - 6.6-9.6 H ASN 90 - HG LEU 87 far 0 99 0 - 7.3-11.6 H ASN 90 - HG LEU 73 far 0 96 0 - 9.2-33.0 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 14 assignments used, quality = 1.00: * HA LEU 23 + HG LEU 23 OK 100 100 100 100 2.8-3.5 1584/2.1=69, 4.3=62...(13) HA LEU 73 + HG LEU 73 OK 81 81 100 100 2.7-4.2 3.7=97, 3.0/3185=73...(15) HA ALA 72 - HG LEU 23 far 0 57 0 - 4.6-5.2 HA LEU 73 - HG LEU 85 far 0 83 0 - 5.2-19.2 HA ALA 72 - HG LEU 73 far 0 54 0 - 5.2-7.3 HA LEU 76 - HG LEU 23 far 0 98 0 - 5.7-6.4 HA LEU 73 - HG LEU 87 far 0 85 0 - 6.2-22.2 HA LEU 73 - HG LEU 23 far 0 85 0 - 6.9-7.8 HA LEU 76 - HG LEU 85 far 0 97 0 - 7.3-18.6 HA LEU 76 - HG LEU 73 far 0 95 0 - 7.9-9.3 HA LEU 23 - HG LEU 73 far 0 98 0 - 8.0-10.6 HA ALA 72 - HG LEU 87 far 0 57 0 - 9.8-24.2 HA ALA 72 - HG LEU 85 far 0 56 0 - 10.0-22.6 HA LEU 23 - HG LEU 85 far 0 99 0 - 10.0-22.4 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 13 assignments used, quality = 1.00: * HB2 LEU 23 + HG LEU 23 OK 100 100 100 100 2.4-2.6 3.0=100 HG2 PRO 84 - HG LEU 85 far 0 81 0 - 5.6-8.6 HB2 LEU 23 - HG LEU 73 far 0 98 0 - 6.4-9.4 HG2 PRO 84 - HG LEU 87 far 0 83 0 - 6.5-13.4 HB2 GLN 55 - HG LEU 23 far 0 81 0 - 7.9-12.3 HB2 LYS 78 - HG LEU 73 far 0 74 0 - 8.0-10.4 HB2 GLU 25 - HG LEU 23 far 0 76 0 - 8.2-9.1 HB2 LYS 78 - HG LEU 87 far 0 78 0 - 8.2-21.0 HG3 GLN 55 - HG LEU 23 far 0 78 0 - 8.4-12.9 HB2 LYS 78 - HG LEU 85 far 0 76 0 - 8.6-18.2 HB2 LYS 78 - HG LEU 23 far 0 78 0 - 8.6-10.7 HE3 LYS 68 - HG LEU 23 far 0 60 0 - 8.6-10.9 HE3 LYS 68 - HG LEU 73 far 0 56 0 - 9.1-11.3 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 - 6.0-8.5 HB2 LEU 79 - HG LEU 23 far 0 99 0 - 6.3-7.9 HB2 LEU 79 - HG LEU 85 far 0 97 0 - 7.7-20.3 HB2 LEU 79 - HG LEU 87 far 0 99 0 - 8.4-21.5 HG2 LYS 17 - HG LEU 73 far 0 76 0 - 9.0-15.0 HB3 LEU 23 - HG LEU 85 far 0 99 0 - 9.1-22.0 HG3 LYS 65 - HG LEU 73 far 0 98 0 - 9.4-14.3 HG3 LYS 17 - HG LEU 73 far 0 93 0 - 9.7-15.0 HG2 LYS 17 - HG LEU 23 far 0 81 0 - 10.0-15.6 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 16 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 6 68 80 11 2.1-4.9 1618/2.1=6, 5122/5677=4 QD1 LEU 87 - HG LEU 73 far 4 79 5 - 3.8-21.9 QD1 LEU 85 - HG LEU 87 far 4 76 5 - 3.7-10.4 HB3 LEU 30 - HG LEU 23 far 0 92 0 - 4.0-5.3 QD1 LEU 87 - HG LEU 85 far 0 81 0 - 4.2-9.0 HD3 LYS 26 - HG LEU 23 far 0 92 0 - 5.1-7.8 QD2 LEU 23 - HG LEU 73 far 0 98 0 - 5.7-7.6 QD1 LEU 85 - HG LEU 73 far 0 72 0 - 7.1-18.0 QG2 VAL 52 - HG LEU 73 far 0 64 0 - 8.2-10.3 QD2 LEU 23 - HG LEU 85 far 0 99 0 - 9.1-19.5 HD3 LYS 26 - HG LEU 73 far 0 88 0 - 9.4-13.5 QD1 LEU 85 - HG LEU 23 far 0 76 0 - 9.9-20.3 QD2 LEU 23 - HG LEU 87 far 0 100 0 - 10.0-18.5 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 67 87 100 78 1.8-2.0 6079=44, 1612/2.1=24...(10) QD1 LEU 73 - HG LEU 87 far 10 96 10 - 2.9-20.6 QD1 LEU 73 - HG LEU 85 far 0 94 0 - 4.4-17.9 QD2 LEU 79 - HG LEU 23 far 0 100 0 - 5.9-8.5 QD1 LEU 23 - HG LEU 73 far 0 98 0 - 5.9-8.3 QD2 LEU 79 - HG LEU 87 far 0 100 0 - 6.4-19.0 QD2 LEU 79 - HG LEU 85 far 0 99 0 - 7.2-17.9 QD1 LEU 23 - HG LEU 85 far 0 99 0 - 7.9-18.3 QD1 LEU 73 - HG LEU 23 far 0 96 0 - 8.3-9.7 QD1 LEU 30 - HG LEU 73 far 0 83 0 - 8.5-10.4 QD2 LEU 79 - HG LEU 73 far 0 98 0 - 9.3-11.3 HG3 LYS 68 - HG LEU 73 far 0 88 0 - 9.4-11.1 HG3 LYS 68 - HG LEU 23 far 0 92 0 - 9.9-12.0 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 4.0-4.2 589=100, 590/2.1=85...(18) 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 3.8-4.0 3.9=69, 1584/2.1=64...(15) HA ALA 72 + QD2 LEU 23 OK 57 57 100 99 1.9-2.3 2.1/4478=69, 5768=53...(16) HA LEU 73 - QD2 LEU 23 far 4 85 5 - 4.3-5.2 HA LEU 76 - QD2 LEU 23 far 0 98 0 - 4.4-5.4 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 2.0-2.5 3.1=100 HB2 GLN 55 - QD2 LEU 23 far 0 81 0 - 6.0-9.7 HB2 LYS 78 - QD2 LEU 23 far 0 78 0 - 6.2-7.9 HE3 LYS 68 - QD2 LEU 23 far 0 60 0 - 6.3-8.0 HG3 GLN 55 - QD2 LEU 23 far 0 78 0 - 6.6-9.7 HG2 GLU 49 - QD2 LEU 23 far 0 100 0 - 6.9-8.2 HB3 GLU 49 - QD2 LEU 23 far 0 100 0 - 8.5-9.4 HB2 GLU 25 - QD2 LEU 23 far 0 76 0 - 8.6-9.3 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 2.2-2.7 3.1=100 HB2 LEU 79 - QD2 LEU 23 far 0 99 0 - 5.5-6.9 HG3 LYS 56 - QD2 LEU 23 far 0 83 0 - 7.8-10.4 HG2 LYS 17 - QD2 LEU 23 far 0 81 0 - 8.6-12.9 HG3 LYS 17 - QD2 LEU 23 far 0 97 0 - 9.0-12.6 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 10 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 - 5.7-7.6 HB2 LYS 68 - QD2 LEU 23 far 0 99 0 - 7.6-8.7 HG LEU 85 - QD2 LEU 23 far 0 99 0 - 9.1-19.5 HB2 LEU 12 - QD2 LEU 23 far 0 96 0 - 9.3-13.7 HD2 LYS 91 - QD2 LEU 23 far 0 65 0 - 9.7-25.4 HB2 LEU 87 - QD2 LEU 23 far 0 96 0 - 9.9-20.0 HD3 LYS 91 - QD2 LEU 23 far 0 68 0 - 9.9-24.9 HB3 LEU 85 - QD2 LEU 23 far 0 83 0 - 9.9-18.0 HG LEU 87 - QD2 LEU 23 far 0 100 0 - 10.0-18.5 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 1.9-2.1 2.1=100 QD1 LEU 30 + QD2 LEU 23 OK 75 87 100 87 1.9-2.7 6079/2.1=39, 1907=27...(17) QD2 LEU 79 - QD2 LEU 23 far 0 100 0 - 4.5-6.7 QD1 LEU 73 - QD2 LEU 23 far 0 96 0 - 5.4-6.7 HG3 LYS 68 - QD2 LEU 23 far 0 92 0 - 6.5-8.6 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 3.6-4.3 590=100, 589/2.1=90...(14) Violated in 1 structures by 0.00 A. Peak 1614 from cnoeabs.peaks (3.93, 0.79, 22.27 ppm; 2.93 A): 3 out of 4 assignments used, quality = 1.00: * HA LEU 23 + QD1 LEU 23 OK 99 100 100 99 1.9-2.5 1584=82, 3.0/1616=43...(16) HA LEU 76 + QD1 LEU 23 OK 77 98 100 79 2.8-3.5 4240/4483=35...(6) HA ALA 72 + QD1 LEU 23 OK 28 57 55 89 3.1-4.5 5768/2.1=35, ~4478=27...(14) HA LEU 73 - QD1 LEU 23 far 0 85 0 - 4.3-5.7 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 3.1-3.2 3.1=100 HB2 LYS 78 - QD1 LEU 23 far 0 78 0 - 5.6-7.4 HB2 GLN 55 - QD1 LEU 23 far 0 81 0 - 6.4-9.3 HG3 GLN 55 - QD1 LEU 23 far 0 78 0 - 6.5-9.6 HB2 GLU 25 - QD1 LEU 23 far 0 76 0 - 6.9-8.2 HG2 GLU 49 - QD1 LEU 23 far 0 100 0 - 8.8-10.0 HE3 LYS 68 - QD1 LEU 23 far 0 60 0 - 8.9-10.3 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 5 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=42...(13) HB2 LEU 79 - QD1 LEU 23 far 5 99 5 - 3.7-4.8 HG2 LYS 17 - QD1 LEU 23 far 0 81 0 - 8.2-12.5 HG3 LYS 17 - QD1 LEU 23 far 0 97 0 - 8.7-12.4 HG3 LYS 56 - QD1 LEU 23 far 0 83 0 - 9.1-11.6 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 11 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 73 - QD1 LEU 23 far 0 99 0 - 5.9-8.3 HG LEU 85 - QD1 LEU 23 far 0 99 0 - 7.9-18.3 HB3 LEU 85 - QD1 LEU 23 far 0 83 0 - 8.6-16.9 HD2 LYS 91 - QD1 LEU 23 far 0 65 0 - 9.1-24.8 HD3 LYS 91 - QD1 LEU 23 far 0 68 0 - 9.1-24.8 HD2 LYS 14 - QD1 LEU 23 far 0 65 0 - 9.5-21.3 HB2 LEU 12 - QD1 LEU 23 far 0 96 0 - 9.7-14.4 HB2 LYS 68 - QD1 LEU 23 far 0 99 0 - 9.7-11.0 HB2 LEU 87 - QD1 LEU 23 far 0 96 0 - 9.8-17.5 HD3 LYS 14 - QD1 LEU 23 far 0 63 0 - 9.9-22.0 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 1.9-2.1 2.1=100 QG2 VAL 52 - QD1 LEU 23 lone 9 68 95 14 2.4-3.4 5131/4481=8, 5896/5874=3 HD3 LYS 26 - QD1 LEU 23 far 5 92 5 - 3.3-6.2 HB3 LEU 30 - QD1 LEU 23 far 0 92 0 - 4.3-6.3 QD1 LEU 85 - QD1 LEU 23 far 0 76 0 - 6.7-15.4 QD1 LEU 87 - QD1 LEU 23 far 0 83 0 - 8.0-15.1 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 - 8.5-10.1 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 - 8.0-9.9 HB2 ASP 53 - HA ASN 24 far 0 71 0 - 9.3-12.0 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 5 assignments used, quality = 1.00: * HB3 ASN 24 + HA ASN 24 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 TYR 32 - HA LYS 31 far 0 57 0 - 5.7-5.7 HB3 ASN 24 - HA LYS 31 far 0 57 0 - 7.2-9.1 HB3 ASN 18 - HA ASN 24 far 0 100 0 - 9.4-10.7 HB3 TYR 32 - HA ASN 24 far 0 100 0 - 9.8-10.5 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 2.1-4.2 4.4=100 HD21 ASN 24 - HA LYS 31 far 3 57 5 - 5.5-7.9 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 1 assignment used, quality = 1.00: * H ASN 24 + HB2 ASN 24 OK 100 100 100 100 3.1-3.2 3.7=100 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 6 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 - 5.8-8.9 HA ARG 27 - HB2 ASN 24 far 0 97 0 - 7.8-8.3 HA LYS 31 - HB2 ASN 24 far 0 57 0 - 8.0-9.9 HA ASN 24 - HB2 ASP 53 far 0 60 0 - 9.3-12.0 HA PHE 57 - HB2 ASP 53 far 0 36 0 - 9.6-12.0 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 5 assignments used, quality = 1.00: * HB3 ASN 24 + HB2 ASN 24 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASN 18 - HB2 ASN 24 far 0 100 0 - 8.1-9.8 HE2 LYS 17 - HB2 ASN 24 far 0 97 0 - 8.1-13.4 HE3 LYS 17 - HB2 ASN 24 far 0 100 0 - 8.6-13.4 HB2 ASN 18 - HB2 ASN 24 far 0 100 0 - 9.3-11.2 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 2.8-3.1 3.5=100 H PHE 80 - HB2 ASP 53 far 0 58 0 - 7.7-10.1 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 3.7-3.9 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 18 29 100 63 2.2-4.4 4.6=52, 1018/4.0=24 H ASN 24 - HB3 ASN 18 far 0 90 0 - 6.8-8.1 H ASN 24 - HB2 ASN 18 far 0 90 0 - 7.6-9.6 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 2.7-2.8 3.0=100 HA LEU 12 - HB2 ASN 18 poor 18 69 40 67 3.4-8.0 4347/4.8=36, 4345/4.8=30...(5) HA LEU 12 - HB3 ASN 18 far 10 69 15 - 4.4-8.3 HA ASP 82 - HB2 ASN 90 far 0 48 0 - 5.2-28.5 HA LYS 31 - HB3 ASN 24 far 0 57 0 - 7.2-9.1 HA PHE 57 - HB2 ASN 90 far 0 30 0 - 8.3-35.3 HA ARG 27 - HB3 ASN 24 far 0 97 0 - 8.4-8.7 HA ASN 24 - HB3 ASN 18 far 0 90 0 - 9.4-10.7 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 3 assignments used, quality = 1.00: * HB2 ASN 24 + HB3 ASN 24 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASN 24 - HB3 ASN 18 far 0 90 0 - 8.1-9.8 HB2 ASN 24 - HB2 ASN 18 far 0 90 0 - 9.3-11.2 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 7 assignments used, quality = 1.00: * HD21 ASN 24 + HB3 ASN 24 OK 100 100 100 100 2.1-3.5 3.5=100 H LEU 12 - HB2 ASN 18 far 4 80 5 - 5.0-9.9 H LEU 12 - HB3 ASN 18 far 0 80 0 - 6.4-9.7 HD21 ASN 24 - HB3 ASN 18 far 0 90 0 - 7.9-11.7 HD21 ASN 24 - HB2 ASN 18 far 0 90 0 - 8.8-13.3 H LYS 65 - HB2 ASN 18 far 0 58 0 - 9.2-12.0 H LYS 65 - HB3 ASN 18 far 0 58 0 - 9.7-11.9 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 5 assignments used, quality = 1.00: * HD22 ASN 24 + HB3 ASN 24 OK 100 100 100 100 3.4-4.1 3.5=100 HD2 HIS 10 - HB2 ASN 18 poor 13 53 25 - 3.5-9.6 HD2 HIS 10 - HB3 ASN 18 far 5 53 10 - 5.3-10.2 HD2 HIS 10 - HB2 ASN 90 far 0 28 0 - 9.1-41.1 HD22 ASN 24 - HB3 ASN 18 far 0 90 0 - 9.5-12.1 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; 3.00 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLU 25 + HA GLU 25 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LEU 23 - HA GLU 25 far 0 76 0 - 7.4-7.8 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 2.7-3.0 3.0=100 HG2 GLU 22 - HA GLU 25 far 0 63 0 - 6.7-9.0 HG3 GLU 22 - HA GLU 25 far 0 76 0 - 7.8-9.5 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 2.3-3.5 1657=79, 1.8/1643=59...(12) Violated in 16 structures by 0.16 A. Peak 1643 from cnoeabs.peaks (2.44, 3.97, 57.78 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 25 + HA GLU 25 OK 100 100 100 100 2.3-3.9 1663=88, 1.8/1642=83...(13) HG3 MET 21 - HA GLU 25 far 0 96 0 - 8.3-9.7 Violated in 15 structures by 0.15 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 3.5-3.6 599=100, 600/1.8=87...(10) Violated in 19 structures by 0.04 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 2.3-2.5 3.0=100 HA PRO 19 - HB2 GLU 25 far 0 92 0 - 9.3-10.0 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 - 6.2-8.4 HG3 GLU 22 - HB2 GLU 25 far 0 76 0 - 7.5-8.7 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 2.4-3.0 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 2.6-3.0 3.0=100 HG3 MET 21 - HB2 GLU 25 far 0 96 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 1650 from cnoeabs.peaks (7.36, 2.10, 29.47 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 25 + HB3 GLU 25 OK 100 100 100 100 2.3-2.9 600=100, 599/1.8=77...(13) 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 2.7-3.0 3.0=100 HA PRO 19 - HB3 GLU 25 far 0 92 0 - 7.6-8.5 HA PRO 19 - HB3 GLU 77 far 0 52 0 - 8.8-10.7 HA ALA 72 - HB3 GLU 77 far 0 57 0 - 9.3-10.3 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 9 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 - 5.8-7.4 HB2 LYS 78 - HB3 GLU 77 far 0 62 0 - 5.9-6.5 HB2 LEU 23 - HB3 GLU 25 far 0 76 0 - 6.5-7.3 HB3 PRO 19 - HB3 GLU 77 far 0 58 0 - 7.2-9.4 HG2 PRO 84 - HB3 GLU 77 far 0 62 0 - 7.6-15.6 HB2 PRO 19 - HB3 GLU 77 far 0 54 0 - 8.0-9.9 HB2 PRO 19 - HB3 GLU 25 far 0 95 0 - 9.6-10.3 HB3 PRO 19 - HB3 GLU 25 far 0 98 0 - 9.7-10.7 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 2.2-3.0 3.0=100 HG2 GLU 77 + HB3 GLU 77 OK 62 62 100 100 2.9-3.0 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 2.2-3.0 3.0=100 HG3 GLU 77 + HB3 GLU 77 OK 54 54 100 100 2.2-2.5 3.0=100 HG3 MET 21 - HB3 GLU 25 far 0 96 0 - 6.0-8.5 Violated in 0 structures by 0.00 A. Peak 1656 from cnoeabs.peaks (7.36, 2.22, 36.17 ppm; 3.73 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 25 + HG2 GLU 25 OK 100 100 100 100 2.3-3.9 601=100, 602/1.8=85...(9) H ALA 75 + HG2 GLU 77 OK 43 60 100 72 4.1-4.4 1087/878=38, 3.6/5722=34...(6) Violated in 0 structures by 0.00 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 2.3-3.5 1642=100, 1643/1.8=69...(12) HA ALA 72 - HG2 GLU 77 far 0 55 0 - 7.4-7.7 HA ALA 71 - HG2 GLU 77 far 0 59 0 - 7.6-8.1 HA PRO 19 - HG2 GLU 25 far 0 92 0 - 7.7-9.6 HA PRO 19 - HG2 GLU 77 far 0 50 0 - 8.8-10.4 Violated in 1 structures by 0.00 A. Peak 1658 from cnoeabs.peaks (1.99, 2.22, 36.17 ppm; 3.06 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLU 25 + HG2 GLU 25 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 78 + HG2 GLU 77 OK 20 61 90 38 3.4-4.7 882/367=24, 3.0/5818=17 HB3 PRO 81 - HG2 GLU 77 far 0 39 0 - 6.4-8.6 HB2 LEU 23 - HG2 GLU 25 far 0 76 0 - 6.5-8.0 HB3 PRO 19 - HG2 GLU 77 far 0 57 0 - 7.2-9.2 HB2 PRO 19 - HG2 GLU 77 far 0 53 0 - 7.3-9.0 HB2 LEU 23 - HG2 GLU 77 far 0 39 0 - 9.3-10.4 HB2 PRO 19 - HG2 GLU 25 far 0 95 0 - 9.7-11.3 HB3 PRO 19 - HG2 GLU 25 far 0 98 0 - 9.9-11.8 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 = 0.99: * HB3 GLU 25 + HG2 GLU 25 OK 98 100 100 98 2.2-3.0 3.0=81, 1665/1.8=47...(8) HB3 GLU 77 + HG2 GLU 77 OK 30 31 100 96 2.9-3.0 3.0=81, 3.0/3261=34...(9) HG2 GLU 22 - HG2 GLU 25 far 0 63 0 - 4.4-7.8 HG3 GLU 22 - HG2 GLU 25 far 0 76 0 - 6.1-7.8 HG3 GLU 22 - HG2 GLU 77 far 0 39 0 - 9.3-10.9 HG2 GLU 22 - HG2 GLU 77 far 0 31 0 - 9.4-11.7 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 - 5.4-10.8 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 2.4-3.3 602=100, 601/1.8=78...(10) H ALA 75 - HG3 GLU 77 far 0 52 0 - 4.7-5.5 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 6 assignments used, quality = 1.00: * HA GLU 25 + HG3 GLU 25 OK 100 100 100 100 2.3-3.9 1643=100, 1642/1.8=88...(13) HA PRO 19 - HG3 GLU 25 far 0 92 0 - 6.9-9.7 HA ALA 72 - HG3 GLU 77 far 0 48 0 - 7.7-8.0 HA ALA 71 - HG3 GLU 77 far 0 51 0 - 7.8-8.8 HA PRO 19 - HG3 GLU 77 far 0 44 0 - 8.1-9.6 HA3 GLY 16 - HG3 GLU 25 far 0 100 0 - 9.4-16.1 Violated in 12 structures by 0.04 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 2.6-3.0 3.0=100 HB2 LYS 78 - HG3 GLU 77 far 0 53 0 - 5.2-6.0 HB2 LEU 23 - HG3 GLU 25 far 0 76 0 - 6.1-7.9 HB3 PRO 19 - HG3 GLU 77 far 0 50 0 - 6.2-8.2 HB2 PRO 19 - HG3 GLU 77 far 0 46 0 - 6.7-8.3 HB3 PRO 81 - HG3 GLU 77 far 0 34 0 - 7.3-9.2 HB2 PRO 19 - HG3 GLU 25 far 0 95 0 - 8.9-11.5 HB3 PRO 19 - HG3 GLU 25 far 0 98 0 - 9.0-11.9 HG2 PRO 84 - HG3 GLU 77 far 0 53 0 - 9.1-17.6 HB2 LEU 23 - HG3 GLU 77 far 0 34 0 - 9.2-10.6 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 2.2-3.0 3.0=99, 1659/1.8=56...(8) HB3 GLU 77 + HG3 GLU 77 OK 27 27 100 100 2.2-2.5 3.0=98, ~3277=39...(10) HG2 GLU 22 - HG3 GLU 25 far 9 63 15 - 3.2-7.6 HG3 GLU 22 - HG3 GLU 25 far 0 76 0 - 4.7-8.0 HG2 GLU 22 - HG3 GLU 77 far 0 27 0 - 8.7-11.0 HG3 GLU 22 - HG3 GLU 77 far 0 34 0 - 8.8-10.1 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 2.3-2.6 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 6 assignments used, quality = 1.00: * HB3 LYS 26 + HA LYS 26 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 27 - HA LYS 26 far 0 100 0 - 6.1-6.7 HG LEU 30 - HA LYS 26 far 0 78 0 - 7.7-8.7 QB ALA 72 - HA LYS 26 far 0 71 0 - 8.8-9.5 HD3 LYS 17 - HA LYS 26 far 0 98 0 - 8.8-14.4 HD2 LYS 17 - HA LYS 26 far 0 98 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 1672 from cnoeabs.peaks (0.75, 4.10, 56.05 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 26 + HA LYS 26 OK 100 100 100 100 3.5-3.9 4.1=80, 1.8/1673=80...(17) QD1 LEU 30 - HA LYS 26 far 0 78 0 - 5.8-6.6 QD1 LEU 79 - HA LYS 26 far 0 97 0 - 7.0-8.6 Violated in 15 structures by 0.03 A. Peak 1673 from cnoeabs.peaks (1.21, 4.10, 56.05 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 26 + HA LYS 26 OK 100 100 100 100 2.3-3.9 4.1=66, 1.8/1672=66...(17) QG2 THR 83 - HA LYS 26 far 0 99 0 - 7.5-13.4 Violated in 1 structures by 0.02 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 2.0-3.4 1719=79, 1.8/1675=76...(16) QD2 LEU 30 - HA LYS 26 far 0 85 0 - 6.5-7.2 QB ALA 75 - HA LYS 26 far 0 85 0 - 8.1-9.0 QD2 LEU 85 - HA LYS 26 far 0 95 0 - 8.7-21.3 QD2 LEU 73 - HA LYS 26 far 0 97 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 1675 from cnoeabs.peaks (0.90, 4.10, 56.05 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 26 + HA LYS 26 OK 100 100 100 100 2.4-4.2 1729=69, 1.8/1674=68...(15) QD1 LEU 76 - HA LYS 26 far 0 89 0 - 6.5-7.7 QD2 LEU 30 - HA LYS 26 far 0 60 0 - 6.5-7.2 QD2 LEU 23 - HA LYS 26 far 0 92 0 - 7.4-8.0 QB ALA 75 - HA LYS 26 far 0 60 0 - 8.1-9.0 HB3 LEU 30 - HA LYS 26 far 0 100 0 - 9.9-10.7 QD1 LEU 85 - HA LYS 26 far 0 99 0 - 9.9-19.7 Violated in 13 structures by 0.16 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 3.0-5.3 3.0/1675=99, 3.0/1674=99...(14) HE3 LYS 26 + HA LYS 26 OK 100 100 100 100 3.2-5.6 3.0/1675=99, 3.0/1674=99...(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 3.2-5.6 3.0/1675=99, 3.0/1674=99...(14) HE2 LYS 26 + HA LYS 26 OK 100 100 100 100 3.0-5.3 3.0/1675=99, 3.0/1674=99...(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 2.3-2.6 3.0=100 HB THR 83 - HB2 LYS 26 far 0 81 0 - 8.3-15.4 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 6 assignments used, quality = 1.00: * HB3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 27 - HB2 LYS 26 far 0 100 0 - 4.6-6.5 QB ALA 72 - HB2 LYS 26 far 0 71 0 - 7.8-8.7 HG LEU 30 - HB2 LYS 26 far 0 78 0 - 7.8-8.9 HD3 LYS 17 - HB2 LYS 26 far 0 98 0 - 8.9-14.8 HD2 LYS 17 - HB2 LYS 26 far 0 98 0 - 9.6-14.4 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 4 assignments used, quality = 1.00: * HG2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 QD1 LEU 79 - HB2 LYS 26 far 0 97 0 - 5.2-7.2 QD1 LEU 30 - HB2 LYS 26 far 0 78 0 - 5.4-6.3 QD1 LEU 12 - HB2 LYS 26 far 0 100 0 - 9.6-16.7 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 - 6.3-12.2 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 5 assignments used, quality = 1.00: * HD2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.5-3.9 3.6=100 QD2 LEU 30 - HB2 LYS 26 far 0 85 0 - 5.8-6.9 QB ALA 75 - HB2 LYS 26 far 0 85 0 - 6.2-7.5 QD2 LEU 85 - HB2 LYS 26 far 0 95 0 - 7.7-19.8 QD2 LEU 73 - HB2 LYS 26 far 0 97 0 - 8.5-12.0 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 7 assignments used, quality = 1.00: * HD3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 3.5-3.9 3.6=100 QD1 LEU 76 - HB2 LYS 26 far 0 89 0 - 5.3-6.4 QD2 LEU 30 - HB2 LYS 26 far 0 60 0 - 5.8-6.9 QD2 LEU 23 - HB2 LYS 26 far 0 92 0 - 6.0-7.0 QB ALA 75 - HB2 LYS 26 far 0 60 0 - 6.2-7.5 QD1 LEU 85 - HB2 LYS 26 far 0 99 0 - 8.3-18.3 HB3 LEU 30 - HB2 LYS 26 far 0 100 0 - 9.5-10.6 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 2.3-5.4 4.9=100 HE3 LYS 26 + HB2 LYS 26 OK 100 100 100 100 3.1-4.8 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 3.1-4.8 4.9=100 HE2 LYS 26 + HB2 LYS 26 OK 100 100 100 100 2.3-5.4 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 2.3-2.9 606=100, 605/1.8=85...(17) 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 - 9.2-16.8 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): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.4-2.6 2.9=100 QD1 LEU 30 + HB3 LYS 26 OK 55 78 95 74 4.0-4.8 100/618=57, 4584/1771=14...(7) QD1 LEU 79 - HB3 LYS 26 far 0 97 0 - 5.0-7.2 QG1 VAL 20 - HB3 LYS 26 far 0 100 0 - 8.6-9.6 QG2 VAL 20 - HB3 LYS 26 far 0 87 0 - 9.1-10.1 QD1 LEU 12 - HB3 LYS 26 far 0 100 0 - 9.4-16.2 QD1 LEU 73 - HB3 LYS 26 far 0 63 0 - 9.9-11.5 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 2.3-3.0 2.9=100 QG2 THR 83 - HB3 LYS 26 far 0 99 0 - 7.3-13.3 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 5 assignments used, quality = 1.00: * HD2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.9-3.6 3.6=100 QD2 LEU 30 - HB3 LYS 26 poor 16 85 30 63 4.8-5.6 6205/4.3=30, 2.1/1692=30...(4) QB ALA 75 - HB3 LYS 26 far 0 85 0 - 5.6-6.5 QD2 LEU 85 - HB3 LYS 26 far 0 95 0 - 7.8-20.4 QD2 LEU 73 - HB3 LYS 26 far 0 97 0 - 8.0-11.4 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 7 assignments used, quality = 1.00: * HD3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 2.2-4.2 3.6=100 QD1 LEU 76 - HB3 LYS 26 poor 18 89 20 - 4.8-6.0 QD2 LEU 23 - HB3 LYS 26 far 9 92 10 - 5.1-5.9 QD2 LEU 30 - HB3 LYS 26 far 3 60 5 - 4.8-5.6 QB ALA 75 - HB3 LYS 26 far 0 60 0 - 5.6-6.5 HB3 LEU 30 - HB3 LYS 26 far 0 100 0 - 7.7-8.9 QD1 LEU 85 - HB3 LYS 26 far 0 99 0 - 8.8-19.0 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 3.7-5.5 4.9=100 HE3 LYS 26 + HB3 LYS 26 OK 100 100 100 100 4.1-5.3 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 4.1-5.3 4.9=100 HE2 LYS 26 + HB3 LYS 26 OK 100 100 100 100 3.7-5.5 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 1.9-4.1 607=100, 608/1.8=90...(21) Violated in 1 structures by 0.00 A. Peak 1699 from cnoeabs.peaks (4.10, 0.75, 23.98 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 26 + HG2 LYS 26 OK 100 100 100 100 3.5-3.9 4.1=100 HA LYS 91 - QD1 LEU 73 far 2 41 5 - 4.7-23.8 HB THR 83 - QD1 LEU 73 far 0 28 0 - 6.6-17.0 HA3 GLY 61 - QD1 LEU 73 far 0 20 0 - 6.6-9.6 HA LYS 14 - QD1 LEU 73 far 0 41 0 - 6.7-14.5 HB THR 83 - HG2 LYS 26 far 0 81 0 - 7.1-15.7 HB2 SER 62 - QD1 LEU 73 far 0 34 0 - 9.4-13.1 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 2.3-3.0 2.9=100 QB ALA 60 - QD1 LEU 73 far 0 41 0 - 6.5-8.5 HB3 LYS 68 - QD1 LEU 73 far 0 33 0 - 6.8-9.4 HB VAL 50 - QD1 LEU 73 far 0 33 0 - 7.0-9.8 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 13 assignments used, quality = 1.00: * HB3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.4-2.6 2.9=100 QB ALA 72 - QD1 LEU 73 poor 18 24 75 - 4.2-5.5 HB3 LEU 87 - QD1 LEU 73 poor 7 35 20 - 2.4-22.6 QB ALA 71 - QD1 LEU 73 far 2 41 5 - 4.3-6.6 HB2 LEU 85 - QD1 LEU 73 far 0 41 0 - 4.7-19.0 QB ALA 72 - HG2 LYS 26 far 0 71 0 - 6.3-7.4 HD3 LYS 17 - HG2 LYS 26 far 0 98 0 - 6.7-13.4 HG3 ARG 27 - HG2 LYS 26 far 0 100 0 - 6.7-7.4 HG LEU 30 - HG2 LYS 26 far 0 78 0 - 7.7-9.5 HD2 LYS 17 - HG2 LYS 26 far 0 98 0 - 7.8-13.0 HD3 LYS 17 - QD1 LEU 73 far 0 39 0 - 9.6-13.0 HD2 LYS 17 - QD1 LEU 73 far 0 39 0 - 9.7-12.7 HB3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.9-11.5 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 10 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 - QD1 LEU 73 far 0 40 0 - 5.4-13.3 QG2 THR 83 - HG2 LYS 26 far 0 99 0 - 5.5-12.3 HG2 LYS 14 - QD1 LEU 73 far 0 41 0 - 5.5-15.5 HD3 LYS 68 - QD1 LEU 73 far 0 28 0 - 9.4-11.7 HG3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.4-11.8 HG2 LYS 14 - HG2 LYS 26 far 0 100 0 - 9.4-23.5 HG13 ILE 35 - QD1 LEU 73 far 0 25 0 - 9.7-12.7 QD1 LEU 34 - QD1 LEU 73 far 0 37 0 - 9.8-11.9 HD2 LYS 68 - QD1 LEU 73 far 0 29 0 - 9.9-12.3 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 12 assignments used, quality = 1.00: * HD2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.6-3.0 3.0=100 QD2 LEU 73 + QD1 LEU 73 OK 38 38 100 100 1.9-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 73 poor 8 40 20 - 1.9-17.4 QD2 LEU 85 - QD1 LEU 73 far 2 36 5 - 3.2-16.2 QB ALA 75 - QD1 LEU 73 far 0 30 0 - 5.0-6.9 QB ALA 75 - HG2 LYS 26 far 0 85 0 - 6.0-7.0 QD2 LEU 30 - HG2 LYS 26 far 0 85 0 - 6.2-7.6 QD2 LEU 85 - HG2 LYS 26 far 0 95 0 - 6.5-18.7 QD2 LEU 73 - HG2 LYS 26 far 0 97 0 - 6.7-10.3 QG1 VAL 47 - QD1 LEU 73 far 0 20 0 - 7.3-9.4 QG2 VAL 47 - QD1 LEU 73 far 0 39 0 - 8.5-10.4 QD2 LEU 30 - QD1 LEU 73 far 0 30 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1705 from cnoeabs.peaks (0.90, 0.75, 23.98 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: * HD3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 76 + HG2 LYS 26 OK 24 89 45 59 3.3-4.8 ~6114=29, 6115/1.8=26...(6) QD1 LEU 87 - QD1 LEU 73 poor 16 41 40 - 1.9-17.6 QD1 LEU 76 - QD1 LEU 73 far 0 32 0 - 4.3-5.1 QD1 LEU 85 - QD1 LEU 73 far 0 39 0 - 4.9-14.9 QD2 LEU 23 - HG2 LYS 26 far 0 92 0 - 5.3-6.7 QD2 LEU 23 - QD1 LEU 73 far 0 34 0 - 5.4-6.7 QB ALA 75 - HG2 LYS 26 far 0 60 0 - 6.0-7.0 QD2 LEU 30 - HG2 LYS 26 far 0 60 0 - 6.2-7.6 QD1 LEU 85 - HG2 LYS 26 far 0 99 0 - 7.1-17.3 HB3 LEU 30 - HG2 LYS 26 far 0 100 0 - 8.9-10.9 QD1 LEU 87 - HG2 LYS 26 far 0 100 0 - 9.6-19.0 HD3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.7-12.7 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 2.1-3.7 3.9=100 HE3 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.0-4.1 3.9=100 HG2 MET 48 - QD1 LEU 73 far 0 35 0 - 8.4-10.9 HE3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.0-12.4 HE2 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.7-12.8 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 2.0-4.1 3.9=100 HE2 LYS 26 + HG2 LYS 26 OK 100 100 100 100 2.1-3.7 3.9=100 HG2 MET 48 - QD1 LEU 73 far 0 37 0 - 8.4-10.9 HE3 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.0-12.4 HE2 LYS 26 - QD1 LEU 73 far 0 41 0 - 9.7-12.8 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=86...(18) Violated in 0 structures by 0.00 A. Peak 1709 from cnoeabs.peaks (4.10, 1.21, 23.98 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.3-3.9 1673=100, 1672/1.8=69...(17) HA LYS 14 + HG2 LYS 14 OK 94 100 100 95 2.2-4.2 4.0=77, 1219/3.0=29...(13) HB2 SER 62 - HG3 LYS 44 far 3 51 5 - 4.4-13.6 HB THR 83 - HG2 LYS 14 far 0 80 0 - 5.1-23.3 HA3 GLY 61 - HG3 LYS 44 far 0 31 0 - 8.1-12.6 HB THR 83 - HG3 LYS 26 far 0 81 0 - 8.7-17.4 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 2.2-2.8 3.0=100 HG3 ARG 45 - HG3 LYS 44 far 0 57 0 - 6.2-10.1 QB ALA 60 - HG3 LYS 44 far 0 61 0 - 7.2-10.7 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 15 assignments used, quality = 1.00: * HB3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 44 + HG3 LYS 44 OK 39 39 100 100 2.4-2.7 2.9=100 HD2 LYS 17 - HG2 LYS 14 far 5 97 5 - 3.5-15.3 HD3 LYS 17 - HG2 LYS 14 far 0 97 0 - 4.7-14.6 HB2 LEU 85 - HG2 LYS 14 far 0 99 0 - 4.8-22.7 HG2 GLU 37 - HG3 LYS 44 far 0 49 0 - 5.9-9.9 QB ALA 72 - HG3 LYS 26 far 0 71 0 - 6.0-8.3 HB3 LEU 87 - HG2 LYS 14 far 0 92 0 - 6.4-24.2 HG3 ARG 27 - HG3 LYS 26 far 0 100 0 - 6.6-7.2 HB2 ARG 45 - HG3 LYS 44 far 0 57 0 - 6.9-8.3 HG LEU 30 - HG3 LYS 26 far 0 78 0 - 7.0-9.5 HD3 LYS 17 - HG3 LYS 26 far 0 98 0 - 7.1-13.3 HD2 LYS 17 - HG3 LYS 26 far 0 98 0 - 7.5-12.6 HD3 LYS 64 - HG3 LYS 44 far 0 59 0 - 8.4-16.6 QB ALA 72 - HG2 LYS 14 far 0 70 0 - 9.5-18.0 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 12 - HG2 LYS 14 far 5 100 5 - 3.2-9.9 QD1 LEU 30 - HG3 LYS 26 far 0 78 0 - 4.7-6.8 QD1 LEU 73 - HG2 LYS 14 far 0 62 0 - 5.5-15.5 QD1 LEU 79 - HG3 LYS 26 far 0 97 0 - 6.7-9.1 QD1 LEU 12 - HG3 LYS 26 far 0 100 0 - 7.7-14.5 QG1 VAL 20 - HG3 LYS 26 far 0 100 0 - 7.8-10.4 QG2 VAL 20 - HG3 LYS 26 far 0 87 0 - 8.4-11.1 QD1 LEU 73 - HG3 LYS 26 far 0 63 0 - 9.4-11.8 HG2 LYS 26 - HG2 LYS 14 far 0 100 0 - 9.4-23.5 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 11 assignments used, quality = 1.00: * HD2 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 QD2 LEU 85 - HG2 LYS 14 far 5 94 5 - 4.1-20.5 QG2 VAL 47 - HG3 LYS 44 far 0 57 0 - 5.3-10.2 QD2 LEU 87 - HG2 LYS 14 far 0 99 0 - 5.6-18.2 QD2 LEU 73 - HG2 LYS 14 far 0 97 0 - 6.1-15.5 QD2 LEU 30 - HG3 LYS 26 far 0 85 0 - 6.1-7.6 QB ALA 75 - HG3 LYS 26 far 0 85 0 - 6.3-7.8 QD2 LEU 73 - HG3 LYS 26 far 0 97 0 - 7.2-10.5 QG1 VAL 47 - HG3 LYS 44 far 0 31 0 - 7.5-12.4 QD2 LEU 85 - HG3 LYS 26 far 0 95 0 - 7.6-19.9 QG2 ILE 35 - HG3 LYS 44 far 0 34 0 - 8.8-15.5 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 12 assignments used, quality = 1.00: * HD3 LYS 26 + HG3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 76 + HG3 LYS 26 OK 34 89 45 84 3.7-5.8 2.1/6114=59, 6115=30...(6) QD1 LEU 85 - HG2 LYS 14 far 0 98 0 - 4.7-20.6 QD1 LEU 87 - HG2 LYS 14 far 0 99 0 - 5.3-19.0 QD2 LEU 23 - HG3 LYS 26 far 0 92 0 - 5.4-7.4 QD2 LEU 30 - HG3 LYS 26 far 0 60 0 - 6.1-7.6 QB ALA 75 - HG3 LYS 26 far 0 60 0 - 6.3-7.8 QD1 LEU 76 - HG2 LYS 14 far 0 88 0 - 6.5-17.5 QD1 LEU 85 - HG3 LYS 26 far 0 99 0 - 8.4-18.6 HB3 LEU 30 - HG3 LYS 26 far 0 100 0 - 8.4-11.2 HD3 LYS 26 - HG2 LYS 14 far 0 100 0 - 8.5-22.0 QD1 LEU 87 - HG3 LYS 26 far 0 100 0 - 9.7-19.6 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 2.4-4.2 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 - 7.9-24.0 HE2 LYS 26 - HG2 LYS 14 far 0 100 0 - 8.4-24.5 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 2.4-4.2 3.9=100 HE3 LYS 26 - HG2 LYS 14 far 0 100 0 - 7.9-24.0 HE2 LYS 26 - HG2 LYS 14 far 0 100 0 - 8.4-24.5 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 2.3-4.0 609=100, 610/1.8=98...(24) 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 2 assignments used, quality = 1.00: * HA LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.0-3.4 1674=100, 1675/1.8=85...(16) HB THR 83 - HD2 LYS 26 far 0 81 0 - 8.9-17.2 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 2.5-3.9 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 6 assignments used, quality = 1.00: * HB3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.9-3.6 3.6=100 HD3 LYS 17 - HD2 LYS 26 far 0 98 0 - 7.0-11.9 QB ALA 72 - HD2 LYS 26 far 0 71 0 - 7.1-9.4 HG3 ARG 27 - HD2 LYS 26 far 0 100 0 - 7.3-8.0 HD2 LYS 17 - HD2 LYS 26 far 0 98 0 - 7.4-10.8 HG LEU 30 - HD2 LYS 26 far 0 78 0 - 8.6-10.1 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 6 assignments used, quality = 1.00: * HG2 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.6-3.0 3.0=100 QD1 LEU 30 - HD2 LYS 26 far 0 78 0 - 6.0-7.5 QD1 LEU 79 - HD2 LYS 26 far 0 97 0 - 7.8-9.2 QG1 VAL 20 - HD2 LYS 26 far 0 100 0 - 8.7-10.9 QD1 LEU 12 - HD2 LYS 26 far 0 100 0 - 8.8-15.6 QG2 VAL 20 - HD2 LYS 26 far 0 87 0 - 9.4-11.5 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 2 assignments used, quality = 1.00: * HG3 LYS 26 + HD2 LYS 26 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 THR 83 - HD2 LYS 26 far 0 99 0 - 6.4-13.7 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 6 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 76 - HD2 LYS 26 far 0 89 0 - 5.0-6.9 QD2 LEU 23 - HD2 LYS 26 far 0 92 0 - 6.7-8.4 QD2 LEU 30 - HD2 LYS 26 far 0 60 0 - 7.4-8.3 QB ALA 75 - HD2 LYS 26 far 0 60 0 - 7.6-8.9 QD1 LEU 85 - HD2 LYS 26 far 0 99 0 - 9.2-18.7 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 2.3-3.0 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 2.3-3.0 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 2.5-3.4 610=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 2 assignments used, quality = 1.00: * HA LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.4-4.2 1675=100, 1674/1.8=83...(15) HB THR 83 - HD3 LYS 26 far 0 81 0 - 8.2-17.6 Violated in 1 structures by 0.01 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 3.5-3.9 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 6 assignments used, quality = 1.00: * HB3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-4.2 3.6=100 HD3 LYS 17 - HD3 LYS 26 far 0 98 0 - 5.4-11.4 QB ALA 72 - HD3 LYS 26 far 0 71 0 - 5.8-9.0 HD2 LYS 17 - HD3 LYS 26 far 0 98 0 - 5.9-11.1 HG3 ARG 27 - HD3 LYS 26 far 0 100 0 - 7.2-8.9 HG LEU 30 - HD3 LYS 26 far 0 78 0 - 8.1-9.9 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 7 assignments used, quality = 1.00: * HG2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 30 - HD3 LYS 26 far 0 78 0 - 5.3-7.1 QD1 LEU 79 - HD3 LYS 26 far 0 97 0 - 7.1-10.1 QD1 LEU 12 - HD3 LYS 26 far 0 100 0 - 7.6-14.2 QG1 VAL 20 - HD3 LYS 26 far 0 100 0 - 8.1-9.9 QG2 VAL 20 - HD3 LYS 26 far 0 87 0 - 8.6-10.8 QD1 LEU 73 - HD3 LYS 26 far 0 63 0 - 9.7-12.7 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 2.2-3.0 3.0=100 QG2 THR 83 - HD3 LYS 26 far 0 99 0 - 6.0-14.1 HG2 LYS 14 - HD3 LYS 26 far 0 100 0 - 8.5-22.0 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 5 assignments used, quality = 1.00: * HD2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 75 - HD3 LYS 26 far 0 85 0 - 6.1-9.0 QD2 LEU 30 - HD3 LYS 26 far 0 85 0 - 6.7-8.4 QD2 LEU 73 - HD3 LYS 26 far 0 97 0 - 7.4-11.7 QD2 LEU 85 - HD3 LYS 26 far 0 95 0 - 8.0-19.5 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 2.2-3.0 3.0=100 HE3 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.3-3.0 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 2.3-3.0 3.0=100 HE2 LYS 26 + HD3 LYS 26 OK 100 100 100 100 2.2-3.0 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 5 assignments used, quality = 1.00: * HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.0-5.3 1675/3.0=91, 1674/3.0=89...(13) HA LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.2-5.6 1675/3.0=91, 1674/3.0=89...(13) HB THR 83 - HE2 LYS 26 far 0 81 0 - 6.4-15.9 HB THR 83 - HE3 LYS 26 far 0 80 0 - 7.0-15.4 HA LYS 14 - HE3 LYS 26 far 0 100 0 - 9.4-22.5 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 2.3-5.4 4.9=100 HB2 LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.1-4.8 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 10 assignments used, quality = 1.00: * HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.7-5.5 4.9=100 HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 4.1-5.3 4.9=100 HD2 LYS 17 - HE2 LYS 26 far 5 98 5 - 6.5-10.3 HD3 LYS 17 - HE3 LYS 26 far 5 98 5 - 5.8-11.1 HD2 LYS 17 - HE3 LYS 26 far 5 98 5 - 6.2-10.6 QB ALA 72 - HE3 LYS 26 far 4 70 5 - 6.2-9.8 QB ALA 72 - HE2 LYS 26 far 0 71 0 - 7.0-9.9 HD3 LYS 17 - HE2 LYS 26 far 0 98 0 - 7.0-11.3 HG3 ARG 27 - HE2 LYS 26 far 0 100 0 - 7.5-9.7 HG3 ARG 27 - HE3 LYS 26 far 0 100 0 - 8.1-10.1 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 14 assignments used, quality = 0.99: * HG2 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.1-3.7 3.9=68, 1.8/1743=33...(10) HG2 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.0-4.1 3.9=68, 1.8/1743=33...(10) QD1 LEU 30 - HE3 LYS 26 far 0 78 0 - 7.0-8.8 QD1 LEU 30 - HE2 LYS 26 far 0 78 0 - 7.3-8.9 QD1 LEU 79 - HE2 LYS 26 far 0 97 0 - 7.5-11.1 QD1 LEU 12 - HE2 LYS 26 far 0 100 0 - 7.6-16.0 QD1 LEU 12 - HE3 LYS 26 far 0 100 0 - 7.8-16.2 QD1 LEU 79 - HE3 LYS 26 far 0 96 0 - 8.0-10.7 QD1 LEU 73 - HE3 LYS 26 far 0 62 0 - 9.0-12.4 QG1 VAL 20 - HE3 LYS 26 far 0 100 0 - 9.0-11.7 QG2 VAL 20 - HE3 LYS 26 far 0 86 0 - 9.0-12.3 QG1 VAL 20 - HE2 LYS 26 far 0 100 0 - 9.0-11.5 QG2 VAL 20 - HE2 LYS 26 far 0 87 0 - 9.3-11.9 QD1 LEU 73 - HE2 LYS 26 far 0 63 0 - 9.7-12.8 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 2.4-4.2 3.9=83, 1.8/1742=40...(9) HG3 LYS 26 + HE3 LYS 26 OK 97 100 100 98 2.7-4.2 3.9=83, 1.8/1742=40...(9) QG2 THR 83 - HE3 LYS 26 far 0 99 0 - 4.9-12.4 QG2 THR 83 - HE2 LYS 26 far 0 99 0 - 4.9-12.9 HG2 LYS 14 - HE3 LYS 26 far 0 100 0 - 7.9-24.0 HG2 LYS 14 - HE2 LYS 26 far 0 100 0 - 8.4-24.5 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 10 assignments used, quality = 1.00: * HD2 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 73 - HE3 LYS 26 far 0 97 0 - 6.5-12.1 QB ALA 75 - HE3 LYS 26 far 0 84 0 - 6.9-9.7 QD2 LEU 85 - HE3 LYS 26 far 0 94 0 - 7.1-17.9 QD2 LEU 73 - HE2 LYS 26 far 0 97 0 - 7.4-11.0 QD2 LEU 85 - HE2 LYS 26 far 0 95 0 - 7.4-18.6 QB ALA 75 - HE2 LYS 26 far 0 85 0 - 8.0-10.0 QD2 LEU 30 - HE2 LYS 26 far 0 85 0 - 8.3-10.0 QD2 LEU 30 - HE3 LYS 26 far 0 84 0 - 8.5-9.9 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 13 assignments used, quality = 1.00: * HD3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 76 - HE2 LYS 26 poor 18 89 20 - 4.1-6.9 QD1 LEU 76 - HE3 LYS 26 poor 18 88 20 - 2.9-6.8 QD2 LEU 23 - HE3 LYS 26 far 0 91 0 - 6.5-8.9 QB ALA 75 - HE3 LYS 26 far 0 60 0 - 6.9-9.7 QD2 LEU 23 - HE2 LYS 26 far 0 92 0 - 7.4-9.5 QD1 LEU 85 - HE2 LYS 26 far 0 99 0 - 7.5-16.9 QB ALA 75 - HE2 LYS 26 far 0 60 0 - 8.0-10.0 QD1 LEU 85 - HE3 LYS 26 far 0 98 0 - 8.2-16.3 QD2 LEU 30 - HE2 LYS 26 far 0 60 0 - 8.3-10.0 QD2 LEU 30 - HE3 LYS 26 far 0 60 0 - 8.5-9.9 QD1 LEU 87 - HE3 LYS 26 far 0 99 0 - 9.6-18.4 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 5 assignments used, quality = 1.00: * HA LYS 26 + HE3 LYS 26 OK 100 100 100 100 3.2-5.6 1675/3.0=91, 1674/3.0=89...(13) HA LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.0-5.3 1675/3.0=91, 1674/3.0=89...(13) HB THR 83 - HE2 LYS 26 far 0 80 0 - 6.4-15.9 HB THR 83 - HE3 LYS 26 far 0 81 0 - 7.0-15.4 HA LYS 14 - HE3 LYS 26 far 0 100 0 - 9.4-22.5 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 3.1-4.8 4.9=100 HB2 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.3-5.4 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 10 assignments used, quality = 1.00: * HB3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 4.1-5.3 4.9=100 HB3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 3.7-5.5 4.9=100 HD3 LYS 17 - HE3 LYS 26 far 5 98 5 - 5.8-11.1 HD2 LYS 17 - HE3 LYS 26 far 5 98 5 - 6.2-10.6 HD2 LYS 17 - HE2 LYS 26 far 5 98 5 - 6.5-10.3 QB ALA 72 - HE3 LYS 26 far 4 71 5 - 6.2-9.8 QB ALA 72 - HE2 LYS 26 far 0 70 0 - 7.0-9.9 HD3 LYS 17 - HE2 LYS 26 far 0 98 0 - 7.0-11.3 HG3 ARG 27 - HE2 LYS 26 far 0 100 0 - 7.5-9.7 HG3 ARG 27 - HE3 LYS 26 far 0 100 0 - 8.1-10.1 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 14 assignments used, quality = 0.99: * HG2 LYS 26 + HE3 LYS 26 OK 92 100 100 92 2.0-4.1 3.9=68, 1.8/1753=33...(10) HG2 LYS 26 + HE2 LYS 26 OK 92 100 100 92 2.1-3.7 3.9=68, 1.8/1753=33...(10) QD1 LEU 30 - HE3 LYS 26 far 0 78 0 - 7.0-8.8 QD1 LEU 30 - HE2 LYS 26 far 0 78 0 - 7.3-8.9 QD1 LEU 79 - HE2 LYS 26 far 0 96 0 - 7.5-11.1 QD1 LEU 12 - HE2 LYS 26 far 0 100 0 - 7.6-16.0 QD1 LEU 12 - HE3 LYS 26 far 0 100 0 - 7.8-16.2 QD1 LEU 79 - HE3 LYS 26 far 0 97 0 - 8.0-10.7 QD1 LEU 73 - HE3 LYS 26 far 0 63 0 - 9.0-12.4 QG1 VAL 20 - HE3 LYS 26 far 0 100 0 - 9.0-11.7 QG2 VAL 20 - HE3 LYS 26 far 0 87 0 - 9.0-12.3 QG1 VAL 20 - HE2 LYS 26 far 0 100 0 - 9.0-11.5 QG2 VAL 20 - HE2 LYS 26 far 0 86 0 - 9.3-11.9 QD1 LEU 73 - HE2 LYS 26 far 0 62 0 - 9.7-12.8 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 98 100 100 98 2.4-4.2 3.9=83, 1.8/1752=40...(9) * HG3 LYS 26 + HE3 LYS 26 OK 98 100 100 98 2.7-4.2 3.9=83, 1.8/1752=40...(9) QG2 THR 83 - HE3 LYS 26 far 0 99 0 - 4.9-12.4 QG2 THR 83 - HE2 LYS 26 far 0 99 0 - 4.9-12.9 HG2 LYS 14 - HE3 LYS 26 far 0 100 0 - 7.9-24.0 HG2 LYS 14 - HE2 LYS 26 far 0 100 0 - 8.4-24.5 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 10 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 2.3-3.0 3.0=100 QD2 LEU 73 - HE3 LYS 26 far 0 97 0 - 6.5-12.1 QB ALA 75 - HE3 LYS 26 far 0 85 0 - 6.9-9.7 QD2 LEU 85 - HE3 LYS 26 far 0 95 0 - 7.1-17.9 QD2 LEU 73 - HE2 LYS 26 far 0 97 0 - 7.4-11.0 QD2 LEU 85 - HE2 LYS 26 far 0 94 0 - 7.4-18.6 QB ALA 75 - HE2 LYS 26 far 0 84 0 - 8.0-10.0 QD2 LEU 30 - HE2 LYS 26 far 0 84 0 - 8.3-10.0 QD2 LEU 30 - HE3 LYS 26 far 0 85 0 - 8.5-9.9 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 13 assignments used, quality = 1.00: * HD3 LYS 26 + HE3 LYS 26 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 26 + HE2 LYS 26 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 76 - HE3 LYS 26 poor 18 89 20 - 2.9-6.8 QD1 LEU 76 - HE2 LYS 26 poor 18 88 20 - 4.1-6.9 QD2 LEU 23 - HE3 LYS 26 far 0 92 0 - 6.5-8.9 QB ALA 75 - HE3 LYS 26 far 0 60 0 - 6.9-9.7 QD2 LEU 23 - HE2 LYS 26 far 0 91 0 - 7.4-9.5 QD1 LEU 85 - HE2 LYS 26 far 0 98 0 - 7.5-16.9 QB ALA 75 - HE2 LYS 26 far 0 60 0 - 8.0-10.0 QD1 LEU 85 - HE3 LYS 26 far 0 99 0 - 8.2-16.3 QD2 LEU 30 - HE2 LYS 26 far 0 60 0 - 8.3-10.0 QD2 LEU 30 - HE3 LYS 26 far 0 60 0 - 8.5-9.9 QD1 LEU 87 - HE3 LYS 26 far 0 100 0 - 9.6-18.4 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): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 27 + HA ARG 27 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 ARG 28 + HA ARG 27 OK 50 98 65 78 4.0-5.5 624/107=65, ~4556=26...(5) HB2 ARG 28 + HA ARG 27 OK 26 97 35 77 4.1-5.7 4.0/107=63, ~4556=26...(5) 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 2.2-2.7 3.0=100 HB2 LEU 30 - HA ARG 27 far 0 99 0 - 7.5-8.2 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 2.4-4.2 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 4 assignments used, quality = 1.00: * HG3 ARG 27 + HA ARG 27 OK 100 100 100 100 3.4-3.7 4.1=100 HB3 LYS 26 + HA ARG 27 OK 100 100 100 100 4.4-4.9 99/3.0=97, ~98=68...(8) HG LEU 30 + HA ARG 27 OK 78 78 100 100 5.2-6.1 ~100=63, ~4584=61...(16) QB ALA 72 - HA ARG 27 far 0 71 0 - 9.2-10.2 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 2.7-4.0 1799=100, 1.8/1765=94...(10) HD2 ARG 28 - HA ARG 27 poor 17 76 35 64 3.2-7.0 1854/107=46, 4.0/1760=17...(5) HD3 ARG 28 - HA ARG 27 poor 16 73 35 63 3.2-7.1 5.9/107=43, 4.0/1760=17...(5) HB2 PHE 80 - HA ARG 27 far 0 99 0 - 9.2-10.9 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 2.1-3.3 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 2.5-2.8 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): 2 out of 3 assignments used, quality = 1.00: * HA ARG 27 + HB2 ARG 27 OK 100 100 100 100 2.8-3.0 3.0=100 HA ASN 24 + HB2 ARG 27 OK 34 97 60 59 4.7-5.9 4518/4527=35, 614/615=26 HA LYS 31 - HB2 ARG 27 far 0 83 0 - 9.3-11.2 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 5 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 - 5.2-7.4 HG2 LYS 78 - HB2 ARG 27 far 0 100 0 - 9.1-12.9 HB3 GLU 51 - HB2 ARG 27 far 0 92 0 - 9.6-11.8 HB3 LYS 31 - HB2 ARG 27 far 0 100 0 - 9.6-11.7 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 2.3-2.6 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): 3 out of 5 assignments used, quality = 1.00: * HG3 ARG 27 + HB2 ARG 27 OK 100 100 100 100 2.3-2.7 2.9=100 HB3 LYS 26 + HB2 ARG 27 OK 84 100 100 84 3.1-3.8 618/615=54, 606/4527=34...(7) HG LEU 30 + HB2 ARG 27 OK 47 78 60 99 3.4-5.4 2.1/4584=62, 2.1/4546=57...(16) QB ALA 72 - HB2 ARG 27 far 0 71 0 - 7.1-8.8 QB ALA 71 - HB2 ARG 27 far 0 100 0 - 9.8-11.9 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 5 assignments used, quality = 1.00: * HD2 ARG 27 + HB2 ARG 27 OK 100 100 100 100 3.4-3.7 3.5=100 HD2 ARG 28 - HB2 ARG 27 far 0 76 0 - 5.8-8.8 HD3 ARG 28 - HB2 ARG 27 far 0 73 0 - 5.9-9.1 HB2 PHE 80 - HB2 ARG 27 far 0 99 0 - 7.8-10.1 HD3 PRO 81 - HB2 ARG 27 far 0 63 0 - 9.9-12.0 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 3.6-4.0 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 3.5-3.9 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 2.2-2.7 3.0=100 HA ASN 24 - HB3 ARG 27 far 5 97 5 - 5.2-6.9 HA LYS 31 - HB3 ARG 27 far 0 83 0 - 9.1-12.0 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 HB3 ARG 28 - HB3 ARG 27 far 0 98 0 - 4.8-6.6 HB2 ARG 28 - HB3 ARG 27 far 0 97 0 - 5.3-6.2 HB3 GLN 55 - HB3 ARG 27 far 0 68 0 - 8.8-12.1 HB2 LYS 31 - HB3 ARG 27 far 0 97 0 - 9.3-12.5 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 2.7-3.0 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 4 assignments used, quality = 1.00: * HG3 ARG 27 + HB3 ARG 27 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 30 + HB3 ARG 27 OK 74 78 95 99 3.4-6.1 2.1/4545=61, 2.1/4544=44...(16) HB3 LYS 26 - HB3 ARG 27 far 0 100 0 - 4.6-5.5 QB ALA 72 - HB3 ARG 27 far 0 71 0 - 7.9-10.2 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 2.2-2.6 3.5=100 HD3 ARG 28 - HB3 ARG 27 poor 18 73 25 - 4.7-8.2 HD2 ARG 28 - HB3 ARG 27 far 8 76 10 - 4.7-7.8 HB2 PHE 80 - HB3 ARG 27 far 0 99 0 - 9.1-11.4 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 2.5-3.4 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 3.6-4.3 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 3 assignments used, quality = 1.00: * HA ARG 27 + HG2 ARG 27 OK 100 100 100 100 2.4-4.2 4.1=100 HA ASN 24 - HG2 ARG 27 far 0 97 0 - 6.1-7.4 HA LYS 31 - HG2 ARG 27 far 0 83 0 - 10.0-12.6 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 5 assignments used, quality = 1.00: * HB2 ARG 27 + HG2 ARG 27 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 ARG 28 - HG2 ARG 27 far 0 98 0 - 6.4-8.0 HB2 ARG 28 - HG2 ARG 27 far 0 97 0 - 6.6-8.1 HB3 GLN 55 - HG2 ARG 27 far 0 68 0 - 9.7-11.9 HD3 LYS 78 - HG2 ARG 27 far 0 99 0 - 9.9-12.6 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 5 assignments used, quality = 1.00: * HB3 ARG 27 + HG2 ARG 27 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LEU 30 - HG2 ARG 27 far 0 99 0 - 6.4-8.8 HG2 LYS 78 - HG2 ARG 27 far 0 100 0 - 9.1-13.2 HB3 GLU 51 - HG2 ARG 27 far 0 92 0 - 9.9-13.1 HB3 LYS 31 - HG2 ARG 27 far 0 100 0 - 10.0-12.6 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): 2 out of 4 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 OK 51 100 85 60 3.5-5.0 618/617=35, 1771/2.9=16...(5) HG LEU 30 - HG2 ARG 27 far 0 78 0 - 4.6-7.0 QB ALA 72 - HG2 ARG 27 far 0 71 0 - 8.8-10.0 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 2.5-3.0 3.0=100 HD3 ARG 28 - HG2 ARG 27 poor 18 73 25 - 5.1-9.7 HD2 ARG 28 - HG2 ARG 27 far 8 76 10 - 5.2-9.2 HB2 PHE 80 - HG2 ARG 27 far 0 99 0 - 7.1-9.1 HD3 PRO 81 - HG2 ARG 27 far 0 63 0 - 8.7-10.8 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1790 from cnoeabs.peaks (8.16, 1.52, 26.70 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: * H ARG 27 + HG3 ARG 27 OK 100 100 100 100 3.5-4.7 617/1.8=88, 615/2.9=82...(14) Violated in 19 structures by 0.10 A. Peak 1791 from cnoeabs.peaks (4.62, 1.52, 26.70 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 27 + HG3 ARG 27 OK 100 100 100 100 3.4-3.7 4.1=100 HA ASN 24 - HG3 ARG 27 far 5 97 5 - 4.8-7.8 HA LYS 31 - HG3 ARG 27 far 0 83 0 - 9.0-11.9 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 2.3-2.7 2.9=100 HB2 ARG 28 - HG3 ARG 27 far 0 97 0 - 5.1-8.6 HB3 ARG 28 - HG3 ARG 27 far 0 98 0 - 5.5-8.4 HB3 GLN 55 - HG3 ARG 27 far 0 68 0 - 8.0-11.1 HD3 LYS 78 - HG3 ARG 27 far 0 99 0 - 8.5-12.1 HB2 LYS 31 - HG3 ARG 27 far 0 97 0 - 9.6-12.3 QB ALA 74 - HG3 ARG 27 far 0 100 0 - 9.8-11.7 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 5 assignments used, quality = 1.00: * HB3 ARG 27 + HG3 ARG 27 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 30 - HG3 ARG 27 far 0 99 0 - 5.4-8.2 HG2 LYS 78 - HG3 ARG 27 far 0 100 0 - 7.8-14.0 HB3 LYS 31 - HG3 ARG 27 far 0 100 0 - 9.3-11.6 HB3 GLU 51 - HG3 ARG 27 far 0 92 0 - 9.8-11.5 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 2.3-3.0 3.0=100 HD3 ARG 28 - HG3 ARG 27 far 0 73 0 - 6.0-10.3 HD2 ARG 28 - HG3 ARG 27 far 0 76 0 - 6.0-9.7 HB2 PHE 80 - HG3 ARG 27 far 0 99 0 - 7.3-10.0 HD3 PRO 81 - HG3 ARG 27 far 0 63 0 - 8.1-12.2 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 2.4-3.0 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 2 assignments used, quality = 0.99: * HA ARG 27 + HD2 ARG 27 OK 99 100 100 99 2.7-4.0 1765/1.8=79, 1764=49...(10) HA ASN 24 - HD2 ARG 27 far 0 97 0 - 7.4-8.2 Violated in 1 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 3.4-3.7 3.5=100 HB2 ARG 28 - HD2 ARG 27 far 0 97 0 - 5.2-7.7 HB3 ARG 28 - HD2 ARG 27 far 0 98 0 - 5.5-7.1 HB3 GLN 55 - HD2 ARG 27 far 0 68 0 - 8.2-11.1 HD3 LYS 78 - HD2 ARG 27 far 0 99 0 - 9.4-13.2 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 4 assignments used, quality = 1.00: * HB3 ARG 27 + HD2 ARG 27 OK 100 100 100 100 2.2-2.6 3.5=100 HB2 LEU 30 - HD2 ARG 27 far 0 99 0 - 7.0-8.3 HG2 LYS 78 - HD2 ARG 27 far 0 100 0 - 9.7-14.0 HB3 GLU 51 - HD2 ARG 27 far 0 92 0 - 10.0-11.7 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 2.5-3.0 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 4 assignments used, quality = 1.00: * HG3 ARG 27 + HD2 ARG 27 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 30 - HD2 ARG 27 far 0 78 0 - 5.6-6.6 HB3 LYS 26 - HD2 ARG 27 far 0 100 0 - 6.2-6.9 QB ALA 72 - HD2 ARG 27 far 0 71 0 - 9.6-10.9 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 4.7-5.0 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 2.1-3.3 1765=100, 1799/1.8=75...(11) HA ASN 24 - HD3 ARG 27 far 0 97 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 1808 from cnoeabs.peaks (1.77, 3.59, 42.18 ppm; 4.65 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 27 + HD3 ARG 27 OK 100 100 100 100 3.6-4.0 3.5=100 HB2 ARG 28 - HD3 ARG 27 poor 19 97 30 66 4.0-7.0 4.0/113=62, 1760/1765=9 HB3 ARG 28 - HD3 ARG 27 poor 17 98 25 69 4.4-7.1 4.0/113=62, 1760/1765=18 HB3 GLN 55 - HD3 ARG 27 far 0 68 0 - 9.9-12.6 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 2.5-3.4 3.5=100 HB2 LEU 30 - HD3 ARG 27 far 0 99 0 - 7.3-9.2 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 2.3-3.0 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 3 assignments used, quality = 1.00: * HG3 ARG 27 + HD3 ARG 27 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 30 - HD3 ARG 27 far 0 78 0 - 5.1-7.2 HB3 LYS 26 - HD3 ARG 27 far 0 100 0 - 5.5-6.7 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 5 assignments used, quality = 1.00: * HD2 ARG 27 + HD3 ARG 27 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 28 - HD3 ARG 27 poor 18 73 25 - 3.1-8.4 HD2 ARG 28 - HD3 ARG 27 far 8 76 10 - 3.3-7.7 HB2 PHE 80 - HD3 ARG 27 far 0 99 0 - 8.9-11.5 HD3 PRO 81 - HD3 ARG 27 far 0 63 0 - 9.6-13.0 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 - 5.0-5.6 HB2 LYS 31 - HA ARG 28 far 0 100 0 - 8.6-9.0 HG2 GLU 51 - HA ARG 28 far 0 81 0 - 9.2-11.9 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 - 5.0-5.6 HB2 LYS 31 - HA ARG 28 far 0 83 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1818 from cnoeabs.peaks (1.66, 4.41, 55.68 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 28 + HA ARG 28 OK 100 100 100 100 2.5-4.2 3.8=71, 3.0/1821=40...(36) HG3 ARG 28 + HA ARG 28 OK 100 100 100 100 2.1-4.2 3.8=71, 3.0/1821=40...(36) Violated in 12 structures by 0.02 A. Peak 1819 from cnoeabs.peaks (1.66, 4.41, 55.68 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: * HG3 ARG 28 + HA ARG 28 OK 100 100 100 100 2.1-4.2 3.8=71, 3.0/1821=40...(36) HG2 ARG 28 + HA ARG 28 OK 100 100 100 100 2.5-4.2 3.8=71, 3.0/1821=40...(36) HB2 LEU 30 - HA ARG 28 far 0 60 0 - 5.0-6.9 Violated in 12 structures by 0.02 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 4.0-4.5 1855=100, 1.8/1821=87...(26) HD2 ARG 27 - HA ARG 28 far 4 76 5 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 1821 from cnoeabs.peaks (3.21, 4.41, 55.68 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 28 + HA ARG 28 OK 100 100 100 100 4.2-4.5 1863=88, 1.8/1855=75...(26) HD2 ARG 27 - HA ARG 28 far 0 73 0 - 5.4-6.5 Violated in 20 structures by 0.19 A. Peak 1822 from cnoeabs.peaks (8.35, 1.79, 30.87 ppm; 3.36 A): 2 out of 2 assignments used, quality = 1.00: * H ARG 28 + HB2 ARG 28 OK 98 100 100 98 2.2-4.0 624/1.8=68, 4.0=59...(13) H ARG 28 + HB3 ARG 28 OK 81 83 100 97 2.7-3.4 624=64, 623/1.8=41...(13) 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: HG3 ARG 28 + HB2 ARG 28 OK 99 100 100 99 2.2-2.9 3.0=80, 1841/1.8=19...(26) * HG2 ARG 28 + HB2 ARG 28 OK 99 100 100 99 2.6-3.0 3.0=80, 1841/1.8=19...(26) HG2 ARG 28 + HB3 ARG 28 OK 82 83 100 99 2.2-3.0 3.0=80, 1840/1.8=19...(25) HG3 ARG 28 + HB3 ARG 28 OK 81 83 100 99 2.6-3.0 3.0=80, 1848/1.8=19...(25) 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 99 100 100 99 2.2-2.9 3.0=80, 1849/1.8=19...(26) HG2 ARG 28 + HB2 ARG 28 OK 99 100 100 99 2.6-3.0 3.0=80, 1841/1.8=19...(26) HG3 ARG 28 + HB3 ARG 28 OK 82 83 100 99 2.6-3.0 3.0=80, 1848/1.8=19...(25) HG2 ARG 28 + HB3 ARG 28 OK 81 83 100 99 2.2-3.0 3.0=80, 1848/1.8=19...(25) HB2 LEU 30 - HB2 ARG 28 far 0 60 0 - 7.2-9.1 HB2 LEU 30 - HB3 ARG 28 far 0 43 0 - 7.2-9.2 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 2.0-3.9 4.0=100 HD2 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 76 0 - 5.2-7.7 HD2 ARG 27 - HB3 ARG 28 far 0 56 0 - 5.5-7.1 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 2.1-4.0 4.0=100 HD3 ARG 28 + HB3 ARG 28 OK 83 83 100 100 2.1-4.0 4.0=100 HD2 ARG 27 - HB2 ARG 28 far 0 73 0 - 5.2-7.7 HD2 ARG 27 - HB3 ARG 28 far 0 54 0 - 5.5-7.1 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 2 assignments used, quality = 1.00: * H ARG 28 + HB3 ARG 28 OK 98 100 100 98 2.7-3.4 624=78, 623/1.8=42...(13) H ARG 28 + HB2 ARG 28 OK 81 83 100 98 2.2-4.0 624/1.8=68, 4.0=61...(13) 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: HG3 ARG 28 + HB3 ARG 28 OK 99 100 100 99 2.6-3.0 3.0=82, 625/624=20...(25) * HG2 ARG 28 + HB3 ARG 28 OK 99 100 100 99 2.2-3.0 3.0=82, 1.8/1841=19...(25) HG2 ARG 28 + HB2 ARG 28 OK 82 83 100 99 2.6-3.0 3.0=82, 1841/1.8=19...(26) HG3 ARG 28 + HB2 ARG 28 OK 82 83 100 99 2.2-2.9 3.0=82, 1841/1.8=19...(26) 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 99 100 100 99 2.6-3.0 3.0=82, 626/624=20...(25) HG2 ARG 28 + HB3 ARG 28 OK 99 100 100 99 2.2-3.0 3.0=82, 1.8/1841=19...(25) HG3 ARG 28 + HB2 ARG 28 OK 82 83 100 99 2.2-2.9 3.0=82, 1849/1.8=19...(26) HG2 ARG 28 + HB2 ARG 28 OK 82 83 100 99 2.6-3.0 3.0=82, 1841/1.8=19...(26) HB2 LEU 30 - HB2 ARG 28 far 0 43 0 - 7.2-9.1 HB2 LEU 30 - HB3 ARG 28 far 0 60 0 - 7.2-9.2 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 2.1-3.9 4.0=100 HD2 ARG 28 + HB2 ARG 28 OK 83 83 100 100 2.0-3.9 4.0=100 HD2 ARG 27 - HB2 ARG 28 far 0 56 0 - 5.2-7.7 HD2 ARG 27 - HB3 ARG 28 far 0 76 0 - 5.5-7.1 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 2.1-4.0 4.0=100 HD3 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 54 0 - 5.2-7.7 HD2 ARG 27 - HB3 ARG 28 far 0 73 0 - 5.5-7.1 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 2 assignments used, quality = 1.00: H ARG 28 + HG3 ARG 28 OK 99 100 100 99 2.1-3.9 625=61, 624/3.0=51...(16) * H ARG 28 + HG2 ARG 28 OK 65 100 65 99 2.4-4.6 624/3.0=51, 626/1.8=50...(16) Violated in 7 structures by 0.05 A. Peak 1839 from cnoeabs.peaks (4.41, 1.66, 27.04 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.5-4.2 3.8=81, 1821/3.0=44...(36) HA ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.1-4.2 3.8=81, 1821/3.0=44...(36) 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 9 assignments used, quality = 1.00: HB2 ARG 28 + HG3 ARG 28 OK 97 100 100 97 2.2-2.9 3.0=69, 1826/1.8=16...(26) * HB2 ARG 28 + HG2 ARG 28 OK 97 100 100 97 2.6-3.0 3.0=69, 1827/1.8=16...(26) HB3 ARG 28 + HG2 ARG 28 OK 80 83 100 97 2.2-3.0 3.0=69, 1.8/1826=16...(25) HB3 ARG 28 + HG3 ARG 28 OK 80 83 100 97 2.6-3.0 3.0=69, 1.8/1827=16...(25) HB2 ARG 27 - HG3 ARG 28 far 0 96 0 - 6.2-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 97 0 - 6.5-8.2 HB2 LYS 31 - HG2 ARG 28 far 0 100 0 - 9.4-12.3 HG2 GLU 51 - HG2 ARG 28 far 0 81 0 - 9.5-14.2 HG2 GLU 51 - HG3 ARG 28 far 0 80 0 - 9.9-14.1 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 7 assignments used, quality = 1.00: HB3 ARG 28 + HG3 ARG 28 OK 97 100 100 97 2.6-3.0 3.0=66, 624/625=18...(25) * HB3 ARG 28 + HG2 ARG 28 OK 97 100 100 97 2.2-3.0 3.0=66, 1.8/1826=16...(25) HB2 ARG 28 + HG3 ARG 28 OK 80 83 100 97 2.2-2.9 3.0=66, 1.8/1834=16...(26) HB2 ARG 28 + HG2 ARG 28 OK 80 83 100 96 2.6-3.0 3.0=66, 1.8/1834=16...(25) HB2 ARG 27 - HG3 ARG 28 far 0 98 0 - 6.2-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 98 0 - 6.5-8.2 HB2 LYS 31 - HG2 ARG 28 far 0 83 0 - 9.4-12.3 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 2.3-3.0 3.0=100 HD2 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 76 0 - 4.3-7.4 HD2 ARG 27 - HG2 ARG 28 far 0 76 0 - 4.8-8.0 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 2.3-3.0 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 - 4.3-7.4 HD2 ARG 27 - HG2 ARG 28 far 0 73 0 - 4.8-8.0 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 2 assignments used, quality = 1.00: * H ARG 28 + HG3 ARG 28 OK 99 100 100 99 2.1-3.9 626=61, 624/3.0=51...(16) H ARG 28 + HG2 ARG 28 OK 65 100 65 99 2.4-4.6 624/3.0=51, 626/1.8=50...(16) Violated in 7 structures by 0.05 A. Peak 1847 from cnoeabs.peaks (4.41, 1.66, 27.04 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: * HA ARG 28 + HG3 ARG 28 OK 100 100 100 100 2.1-4.2 3.8=81, 1821/3.0=44...(36) HA ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.5-4.2 3.8=81, 1821/3.0=44...(36) 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 9 assignments used, quality = 1.00: * HB2 ARG 28 + HG3 ARG 28 OK 97 100 100 97 2.2-2.9 3.0=69, 1826/1.8=16...(26) HB2 ARG 28 + HG2 ARG 28 OK 97 100 100 97 2.6-3.0 3.0=69, 1827/1.8=16...(26) HB3 ARG 28 + HG3 ARG 28 OK 80 83 100 97 2.6-3.0 3.0=69, 1.8/1827=16...(25) HB3 ARG 28 + HG2 ARG 28 OK 80 83 100 97 2.2-3.0 3.0=69, 1.8/1827=16...(25) HB2 ARG 27 - HG3 ARG 28 far 0 97 0 - 6.2-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 96 0 - 6.5-8.2 HB2 LYS 31 - HG2 ARG 28 far 0 100 0 - 9.4-12.3 HG2 GLU 51 - HG2 ARG 28 far 0 80 0 - 9.5-14.2 HG2 GLU 51 - HG3 ARG 28 far 0 81 0 - 9.9-14.1 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 7 assignments used, quality = 1.00: * HB3 ARG 28 + HG3 ARG 28 OK 97 100 100 97 2.6-3.0 3.0=66, 624/626=18...(25) HB3 ARG 28 + HG2 ARG 28 OK 97 100 100 97 2.2-3.0 3.0=66, 1.8/1827=16...(25) HB2 ARG 28 + HG3 ARG 28 OK 80 83 100 97 2.2-2.9 3.0=66, 1.8/1835=16...(26) HB2 ARG 28 + HG2 ARG 28 OK 80 83 100 96 2.6-3.0 3.0=66, 1.8/1834=16...(26) HB2 ARG 27 - HG3 ARG 28 far 0 98 0 - 6.2-8.1 HB2 ARG 27 - HG2 ARG 28 far 0 98 0 - 6.5-8.2 HB2 LYS 31 - HG2 ARG 28 far 0 83 0 - 9.4-12.3 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 2.2-3.0 3.0=100 HD2 ARG 28 + HG2 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 27 - HG3 ARG 28 far 0 76 0 - 4.3-7.4 HD2 ARG 27 - HG2 ARG 28 far 0 76 0 - 4.8-8.0 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 2.3-3.0 3.0=100 HD2 ARG 27 - HG3 ARG 28 far 0 73 0 - 4.3-7.4 HD2 ARG 27 - HG2 ARG 28 far 0 73 0 - 4.8-8.0 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 3.0/1855=79, 1862/1.8=73...(16) Violated in 2 structures by 0.00 A. Peak 1855 from cnoeabs.peaks (4.41, 3.16, 43.10 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 28 + HD2 ARG 28 OK 100 100 100 100 4.0-4.5 1820=79, 1821/1.8=77...(26) Violated in 14 structures by 0.10 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 2.0-3.9 4.0=80, 3.0/1855=48...(23) HB3 ARG 28 + HD2 ARG 28 OK 83 83 100 100 2.1-3.9 4.0=80, 3.0/1855=48...(23) HB2 ARG 27 - HD2 ARG 28 far 0 97 0 - 5.8-8.8 HB2 LYS 31 - HD2 ARG 28 far 0 100 0 - 9.5-12.7 HG2 GLU 51 - HD2 ARG 28 far 0 81 0 - 9.8-15.6 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 2.1-3.9 4.0=78, 3.0/1855=47...(23) HB2 ARG 28 + HD2 ARG 28 OK 83 83 100 100 2.0-3.9 4.0=78, 3.0/1855=47...(23) HB2 ARG 27 - HD2 ARG 28 far 0 98 0 - 5.8-8.8 HB2 LYS 31 - HD2 ARG 28 far 0 83 0 - 9.5-12.7 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 2 assignments used, quality = 1.00: * HG2 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 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 3 assignments used, quality = 1.00: * HG3 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 28 + HD2 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 30 - HD2 ARG 28 far 0 60 0 - 8.6-10.0 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 - 4.3-7.8 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 1.9-5.2 1854/1.8=87, 3.0/1821=85...(16) Violated in 2 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 4.2-4.5 1821=100, 1855/1.8=81...(26) Violated in 13 structures by 0.04 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 2.1-4.0 4.0=78, 3.0/1821=48...(23) HB3 ARG 28 + HD3 ARG 28 OK 83 83 100 100 2.1-4.0 4.0=78, 3.0/1821=48...(23) HB2 ARG 27 - HD3 ARG 28 far 0 97 0 - 5.9-9.1 HG2 GLU 51 - HD3 ARG 28 far 0 81 0 - 9.6-16.2 HB2 LYS 31 - HD3 ARG 28 far 0 100 0 - 9.6-12.7 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 2.1-4.0 4.0=76, 3.0/1821=47...(23) HB2 ARG 28 + HD3 ARG 28 OK 83 83 100 100 2.1-4.0 4.0=76, 3.0/1821=47...(23) HB2 ARG 27 - HD3 ARG 28 far 0 98 0 - 5.9-9.1 HB2 LYS 31 - HD3 ARG 28 far 0 83 0 - 9.6-12.7 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 2 assignments used, quality = 1.00: * HG2 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 28 + HD3 ARG 28 OK 100 100 100 100 2.2-3.0 3.0=100 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 3 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 2.3-3.0 3.0=100 HB2 LEU 30 - HD3 ARG 28 far 0 60 0 - 8.7-10.8 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 - 4.2-8.6 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 2.3-2.9 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): 2 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 OK 22 86 40 65 3.1-6.6 4.6/415=38, 6026/3.0=34, 933=13 H LEU 30 - HA ASP 53 far 0 86 0 - 7.0-7.9 H MET 11 - HA LEU 87 far 0 82 0 - 8.1-33.4 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 92 98 100 94 3.9-4.0 1938/126=58, 4600=46...(11) HB3 GLU 51 - HA LEU 30 far 5 99 5 - 4.3-6.4 HB3 ARG 27 - HA ASP 53 far 0 83 0 - 4.8-6.6 HB3 ARG 27 - HA LEU 30 far 0 99 0 - 5.1-8.3 HD3 LYS 31 - HA LEU 30 far 0 87 0 - 6.4-6.5 HG3 ARG 28 - HA ASP 53 far 0 45 0 - 6.7-10.9 HB3 LEU 73 - HA LEU 87 far 0 65 0 - 7.0-27.0 HG3 ARG 28 - HA LEU 30 far 0 60 0 - 7.2-8.9 HD2 LYS 31 - HA LEU 30 far 0 83 0 - 7.3-7.5 HB2 LEU 30 - HA ASP 53 far 0 86 0 - 7.4-9.0 HB3 LYS 91 - HA LEU 87 far 0 85 0 - 7.8-14.3 HB3 GLU 51 - HA ASP 53 far 0 83 0 - 7.9-9.2 HG2 LYS 78 - HA LEU 87 far 0 81 0 - 8.4-24.2 HB3 LYS 31 - HA ASP 53 far 0 82 0 - 8.4-9.9 HG2 LYS 78 - HA ASP 53 far 0 81 0 - 8.6-13.2 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 12 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=45...(20) QD2 LEU 30 + HA LEU 30 OK 58 60 100 96 2.1-2.3 1912=58, 2.1/1881=35...(17) QD1 LEU 87 - HA LEU 87 poor 19 85 25 90 2.2-4.1 4.1=31, 2.1/3655=27...(22) QD2 LEU 30 - HA ASP 53 far 0 45 0 - 4.5-4.8 QD1 LEU 85 - HA LEU 87 far 0 83 0 - 5.0-8.7 QD2 LEU 23 - HA LEU 30 far 0 92 0 - 5.3-6.0 QB ALA 75 - HA LEU 30 far 0 60 0 - 6.5-7.0 QB ALA 75 - HA ASP 53 far 0 45 0 - 7.1-8.1 HB3 LEU 30 - HA ASP 53 far 0 86 0 - 7.4-8.9 QD2 LEU 23 - HA ASP 53 far 0 74 0 - 7.9-8.8 QD1 LEU 76 - HA LEU 87 far 0 71 0 - 8.3-18.6 QD1 LEU 76 - HA LEU 30 far 0 89 0 - 9.9-11.1 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 11 assignments used, quality = 1.00: * HG LEU 30 + HA LEU 30 OK 100 100 100 100 3.5-3.7 3.7=90, 2.1/1912=84...(17) HB3 LEU 87 + HA LEU 87 OK 83 83 100 100 2.4-3.0 3.0=100 HG3 ARG 27 - HA ASP 53 far 0 61 0 - 4.7-6.4 HB2 LEU 85 - HA LEU 87 far 0 50 0 - 5.3-8.3 HG3 ARG 27 - HA LEU 30 far 0 78 0 - 5.5-7.7 HD2 LYS 56 - HA LEU 30 far 0 99 0 - 7.2-10.1 HD2 LYS 56 - HA ASP 53 far 0 83 0 - 7.6-10.2 HG LEU 30 - HA ASP 53 far 0 86 0 - 7.7-8.0 QB ALA 71 - HA LEU 30 far 0 83 0 - 8.4-9.2 HB3 LYS 26 - HA LEU 30 far 0 78 0 - 8.9-9.6 HB3 LYS 26 - HA ASP 53 far 0 61 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1881 from cnoeabs.peaks (0.77, 4.22, 54.95 ppm; 3.83 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 30 + HA LEU 30 OK 100 100 100 100 3.7-3.9 2.1/1912=92, 4.0=86...(15) QD1 LEU 73 - HA LEU 87 far 8 84 10 - 4.4-23.4 QD2 LEU 79 - HA ASP 53 far 0 74 0 - 5.2-6.7 QD1 LEU 23 - HA LEU 30 far 0 87 0 - 5.8-7.2 QD1 LEU 30 - HA ASP 53 far 0 86 0 - 6.4-7.2 QD1 LEU 23 - HA ASP 53 far 0 69 0 - 7.0-8.5 QD2 LEU 79 - HA LEU 30 far 0 92 0 - 7.4-9.1 QD1 LEU 12 - HA LEU 87 far 0 57 0 - 7.5-25.8 QG1 VAL 20 - HA LEU 30 far 0 73 0 - 8.1-9.5 QD2 LEU 79 - HA LEU 87 far 0 74 0 - 8.2-18.5 Violated in 13 structures by 0.03 A. Peak 1882 from cnoeabs.peaks (0.87, 4.22, 54.95 ppm; 2.80 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 30 + HA LEU 30 OK 100 100 100 100 2.1-2.3 1912=99, 3896/126=38...(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 47 55 100 87 1.9-3.3 4.1=32, 4.8/415=16...(20) QD1 LEU 87 - HA LEU 87 poor 14 57 25 - 2.2-4.1 QD2 LEU 30 - HA ASP 53 far 0 86 0 - 4.5-4.8 QD1 LEU 85 - HA LEU 87 far 0 63 0 - 5.0-8.7 QD2 LEU 73 - HA LEU 87 far 0 46 0 - 5.2-23.3 QB ALA 75 - HA LEU 30 far 0 100 0 - 6.5-7.0 QB ALA 75 - HA ASP 53 far 0 86 0 - 7.1-8.1 HB3 LEU 30 - HA ASP 53 far 0 45 0 - 7.4-8.9 QD1 LEU 76 - HA LEU 87 far 0 79 0 - 8.3-18.6 QD1 LEU 76 - HA LEU 30 far 0 96 0 - 9.9-11.1 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 2.8-3.6 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 - 7.4-9.0 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): 3 out of 6 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 OK 35 92 50 76 3.4-4.7 4480/4581=23...(14) QB ALA 75 - HB2 LEU 30 far 0 60 0 - 5.3-7.0 QD1 LEU 76 - HB2 LEU 30 far 0 89 0 - 8.3-9.5 HD3 LYS 26 - HB2 LEU 30 far 0 100 0 - 9.1-11.5 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 2.3-3.0 3.0=100 HG3 ARG 27 - HB2 LEU 30 far 0 78 0 - 5.4-8.2 QB ALA 71 - HB2 LEU 30 far 0 83 0 - 7.0-8.5 HD2 LYS 56 - HB2 LEU 30 far 0 99 0 - 7.8-12.3 HB3 LYS 26 - HB2 LEU 30 far 0 78 0 - 7.8-8.6 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 2.2-2.6 3.1=100 QD1 LEU 23 - HB2 LEU 30 far 0 87 0 - 4.7-6.3 QG1 VAL 20 - HB2 LEU 30 far 0 73 0 - 6.3-7.3 QD2 LEU 79 - HB2 LEU 30 far 0 92 0 - 6.9-10.1 HG2 LYS 26 - HB2 LEU 30 far 0 78 0 - 8.7-10.6 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 5 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 - 5.3-7.0 QD1 LEU 76 - HB2 LEU 30 far 0 96 0 - 8.3-9.5 HD3 LYS 26 - HB2 LEU 30 far 0 60 0 - 9.1-11.5 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 1 assignment used, quality = 1.00: * H LEU 30 + HB3 LEU 30 OK 100 100 100 100 2.8-3.7 4.0=100 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 - 7.4-8.9 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 - 4.9-5.2 HB3 GLU 51 - HB3 LEU 30 far 0 99 0 - 5.1-8.2 HB3 ARG 27 - HB3 LEU 30 far 0 99 0 - 5.6-8.0 HG3 ARG 28 - HB3 LEU 30 far 0 60 0 - 6.9-9.9 HD3 LYS 31 - HB3 LEU 30 far 0 87 0 - 7.3-7.7 HD2 LYS 31 - HB3 LEU 30 far 0 83 0 - 7.6-8.2 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 - 5.2-8.3 QB ALA 71 - HB3 LEU 30 far 0 83 0 - 7.3-8.2 HB3 LYS 26 - HB3 LEU 30 far 0 78 0 - 7.7-8.9 HD2 LYS 56 - HB3 LEU 30 far 0 99 0 - 8.9-12.1 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 5 assignments used, quality = 1.00: * QD1 LEU 30 + HB3 LEU 30 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 23 - HB3 LEU 30 far 9 87 10 - 4.3-6.3 QG1 VAL 20 - HB3 LEU 30 far 0 73 0 - 5.8-7.7 QD2 LEU 79 - HB3 LEU 30 far 0 92 0 - 8.1-10.3 HG2 LYS 26 - HB3 LEU 30 far 0 78 0 - 8.9-10.9 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, 637/2.1=67...(15) 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 3.5-3.7 3.7=100 HA ASP 53 - HG LEU 30 far 0 96 0 - 7.7-8.0 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 2.3-3.0 3.0=100 HB3 ARG 27 + HG LEU 30 OK 87 99 90 98 3.4-6.1 4545/2.1=50, 4544/2.1=37...(16) HG3 ARG 28 - HG LEU 30 far 0 60 0 - 4.8-7.3 HB3 LYS 31 - HG LEU 30 far 0 98 0 - 6.8-7.0 HB3 GLU 51 - HG LEU 30 far 0 99 0 - 7.7-9.6 HD3 LYS 31 - HG LEU 30 far 0 87 0 - 8.9-9.3 HD2 LYS 31 - HG LEU 30 far 0 83 0 - 9.5-9.8 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 - 4.4-5.2 QB ALA 75 - HG LEU 30 far 0 60 0 - 6.5-7.1 HD3 LYS 26 - HG LEU 30 far 0 100 0 - 8.1-9.9 QD1 LEU 76 - HG LEU 30 far 0 89 0 - 8.2-9.7 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 9 87 10 - 4.2-5.8 QG1 VAL 20 - HG LEU 30 far 0 73 0 - 6.8-7.9 HG2 LYS 26 - HG LEU 30 far 0 78 0 - 7.7-9.5 QD2 LEU 79 - HG LEU 30 far 0 92 0 - 8.0-9.7 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 - 6.5-7.1 HD3 LYS 26 - HG LEU 30 far 0 60 0 - 8.1-9.9 QD1 LEU 76 - HG LEU 30 far 0 96 0 - 8.2-9.7 HD2 LYS 26 - HG LEU 30 far 0 85 0 - 8.6-10.1 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 2 assignments used, quality = 1.00: * H LEU 30 + QD1 LEU 30 OK 100 100 100 100 3.6-3.9 637=100, 636/2.1=94...(16) H ALA 71 - QD1 LEU 30 far 0 89 0 - 8.5-9.3 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 3.7-3.9 4.0=100 HA ASP 53 - QD1 LEU 30 far 0 96 0 - 6.4-7.2 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 10 assignments used, quality = 1.00: * HB2 LEU 30 + QD1 LEU 30 OK 100 100 100 100 2.2-2.6 3.1=100 HB3 ARG 27 + QD1 LEU 30 OK 93 99 95 99 3.3-4.9 1.8/4584=53, 4545/2.1=45...(17) HG3 ARG 28 - QD1 LEU 30 far 0 60 0 - 5.2-7.8 HB3 GLU 51 - QD1 LEU 30 far 0 99 0 - 6.2-7.7 HB3 LYS 31 - QD1 LEU 30 far 0 98 0 - 6.3-6.5 HD3 LYS 31 - QD1 LEU 30 far 0 87 0 - 8.4-8.6 HB3 LEU 73 - QD1 LEU 30 far 0 83 0 - 8.7-9.9 HD2 LYS 31 - QD1 LEU 30 far 0 83 0 - 8.7-8.9 HG2 LYS 78 - QD1 LEU 30 far 0 97 0 - 8.9-11.4 HB3 LYS 17 - QD1 LEU 30 far 0 60 0 - 9.5-11.7 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 95 100 100 95 2.1-2.5 3.1=68, 3.0/1881=28...(14) QD2 LEU 23 + QD1 LEU 30 OK 79 92 100 86 1.9-2.7 2.1/6079=39, 1612=29...(16) 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 - 3.8-4.4 HD3 LYS 26 - QD1 LEU 30 far 0 100 0 - 5.3-7.1 QD1 LEU 76 - QD1 LEU 30 far 0 89 0 - 5.3-6.5 QD1 LEU 87 - QD1 LEU 30 far 0 100 0 - 9.7-17.7 QD1 LEU 85 - QD1 LEU 30 far 0 99 0 - 9.8-18.3 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 5 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 poor 16 78 20 - 4.0-4.8 HG3 ARG 27 - QD1 LEU 30 far 4 78 5 - 2.8-5.1 QB ALA 71 - QD1 LEU 30 far 0 83 0 - 6.3-7.0 HD2 LYS 56 - QD1 LEU 30 far 0 99 0 - 8.3-10.7 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 9 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 57 60 100 95 2.1-2.5 3.1=72, 3.0/1881=29...(14) QB ALA 75 - QD1 LEU 30 far 0 100 0 - 3.8-4.4 HD3 LYS 26 - QD1 LEU 30 far 0 60 0 - 5.3-7.1 QD1 LEU 76 - QD1 LEU 30 far 0 96 0 - 5.3-6.5 HD2 LYS 26 - QD1 LEU 30 far 0 85 0 - 6.0-7.5 QD2 LEU 73 - QD1 LEU 30 far 0 60 0 - 7.3-9.2 QD1 LEU 87 - QD1 LEU 30 far 0 73 0 - 9.7-17.7 QD1 LEU 85 - QD1 LEU 30 far 0 81 0 - 9.8-18.3 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 1 assignment used, quality = 1.00: * H LEU 30 + QD2 LEU 30 OK 100 100 100 100 2.1-2.7 636/2.1=86, 2.9/1912=76...(17) 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 2 assignments used, quality = 0.98: * HA LEU 30 + QD2 LEU 30 OK 98 100 100 98 2.1-2.3 1882=48, 126/3896=38...(18) HA ASP 53 - QD2 LEU 30 far 0 96 0 - 4.5-4.8 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 8 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 92 99 95 98 1.9-4.2 4545=42, 1.8/4546=40...(19) HG3 ARG 28 - QD2 LEU 30 far 0 60 0 - 4.4-6.3 HB3 GLU 51 - QD2 LEU 30 far 0 99 0 - 5.3-6.9 HB3 LYS 31 - QD2 LEU 30 far 0 98 0 - 5.5-5.7 HD3 LYS 31 - QD2 LEU 30 far 0 87 0 - 7.6-7.8 HD2 LYS 31 - QD2 LEU 30 far 0 83 0 - 8.3-8.6 HG2 LYS 78 - QD2 LEU 30 far 0 97 0 - 8.4-11.5 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): 2 out of 5 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 OK 70 78 95 94 1.9-3.9 2.9/4545=30, 2.9/4546=30...(18) HB3 LYS 26 - QD2 LEU 30 far 0 78 0 - 4.8-5.6 HD2 LYS 56 - QD2 LEU 30 far 0 99 0 - 7.2-9.5 QB ALA 71 - QD2 LEU 30 far 0 83 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 1916 from cnoeabs.peaks (0.77, 0.87, 22.29 ppm; 2.59 A): 1 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 poor 15 87 25 70 3.1-4.6 ~6079=18, 4481/4586=12...(15) QD2 LEU 79 - QD2 LEU 30 far 0 92 0 - 5.1-6.5 HG2 LYS 26 - QD2 LEU 30 far 0 78 0 - 6.2-7.6 QG1 VAL 20 - QD2 LEU 30 far 0 73 0 - 6.9-7.9 QD1 LEU 73 - QD2 LEU 30 far 0 99 0 - 9.4-11.1 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 - 6.2-7.3 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 2.3-2.3 3.0=100 HB2 ARG 27 - HA ASN 24 far 0 51 0 - 4.7-5.9 HB3 ARG 28 - HA ASN 24 far 0 41 0 - 5.8-7.3 HG2 GLU 51 - HA LYS 31 far 0 81 0 - 5.9-8.3 HB3 GLU 33 - HA LYS 31 far 0 63 0 - 6.2-8.3 HB2 ARG 28 - HA ASN 24 far 0 57 0 - 6.3-7.4 HG LEU 76 - HA ASN 24 far 0 39 0 - 7.2-8.8 HG3 GLU 51 - HA LYS 31 far 0 78 0 - 7.4-8.8 HB2 LYS 31 - HA ASN 24 far 0 57 0 - 8.7-10.0 HB2 MET 48 - HA LYS 31 far 0 99 0 - 8.7-10.6 HB2 ARG 27 - HA LYS 31 far 0 97 0 - 9.3-11.2 HB2 ARG 28 - HA LYS 31 far 0 100 0 - 9.6-11.0 HB3 ARG 28 - HA LYS 31 far 0 83 0 - 9.7-11.0 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 3.0-3.0 3.0=100 HD2 LYS 31 + HA LYS 31 OK 58 60 100 96 3.8-4.1 4.9=33, 1.8/1979=25...(25) HB2 LEU 30 + HA LYS 31 OK 38 98 40 96 3.8-4.7 3892/3.0=35, ~128=33...(17) HD3 LYS 31 - HA LYS 31 poor 16 65 25 - 4.1-4.4 HB2 LEU 30 - HA ASN 24 poor 16 53 30 - 3.8-5.7 HB3 GLU 51 - HA LYS 31 far 0 89 0 - 5.1-7.6 HB3 ARG 27 - HA ASN 24 far 0 57 0 - 5.2-6.9 HB3 LYS 31 - HA ASN 24 far 0 57 0 - 8.9-10.0 HB3 ARG 27 - HA LYS 31 far 0 100 0 - 9.1-12.0 HB3 LYS 17 - HA ASN 24 far 0 41 0 - 9.7-12.5 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 6 assignments used, quality = 1.00: * HG2 LYS 31 + HA LYS 31 OK 100 100 100 100 2.7-3.8 3.7=100 HG2 ARG 27 - HA ASN 24 far 0 52 0 - 6.1-7.4 HD3 LYS 56 - HA LYS 31 far 0 92 0 - 9.7-12.1 HG2 LYS 31 - HA ASN 24 far 0 57 0 - 9.8-11.5 QB ALA 69 - HA ASN 24 far 0 36 0 - 9.9-10.8 HG2 ARG 27 - HA LYS 31 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1923 from cnoeabs.peaks (1.30, 4.60, 54.66 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HG3 LYS 31 + HA LYS 31 OK 100 100 100 100 2.8-3.8 3.7=100 HB VAL 50 - HA LYS 31 far 0 71 0 - 5.7-6.3 HB2 LYS 26 - HA ASN 24 far 0 53 0 - 7.0-7.3 HB VAL 50 - HA ASN 24 far 0 33 0 - 8.0-8.8 HG3 LYS 56 - HA LYS 31 far 0 83 0 - 8.3-11.4 HB3 LYS 68 - HA LYS 31 far 0 99 0 - 8.7-10.2 HB3 LYS 68 - HA ASN 24 far 0 55 0 - 9.9-11.2 HG3 LYS 17 - HA ASN 24 far 0 27 0 - 10.0-14.5 Violated in 4 structures by 0.01 A. Peak 1924 from cnoeabs.peaks (1.67, 4.60, 54.66 ppm; 3.38 A): 3 out of 13 assignments used, quality = 0.99: * HD2 LYS 31 + HA LYS 31 OK 97 100 100 97 3.8-4.1 4.9=32, 138/133=26...(25) HB3 LYS 31 + HA LYS 31 OK 60 60 100 100 3.0-3.0 3.0=100 HB2 LEU 30 + HA LYS 31 OK 32 83 40 96 3.8-4.7 645/3.0=35, ~128=32...(17) HD3 LYS 31 - HA LYS 31 poor 20 100 20 - 4.1-4.4 HB2 LEU 30 - HA ASN 24 poor 12 41 30 - 3.8-5.7 HG3 ARG 28 - HA ASN 24 far 0 53 0 - 4.8-8.7 HB3 GLU 51 - HA LYS 31 far 0 96 0 - 5.1-7.6 HB3 ARG 27 - HA ASN 24 far 0 30 0 - 5.2-6.9 HG2 ARG 28 - HA ASN 24 far 0 51 0 - 6.0-8.7 HB3 LYS 31 - HA ASN 24 far 0 27 0 - 8.9-10.0 HB3 ARG 27 - HA LYS 31 far 0 65 0 - 9.1-12.0 HG2 ARG 28 - HA LYS 31 far 0 97 0 - 9.2-12.4 HG3 ARG 28 - HA LYS 31 far 0 98 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1925 from cnoeabs.peaks (1.67, 4.60, 54.66 ppm; 3.38 A): 3 out of 13 assignments used, quality = 0.99: HD2 LYS 31 + HA LYS 31 OK 97 100 100 97 3.8-4.1 4.9=32, 138/133=26...(25) HB3 LYS 31 + HA LYS 31 OK 65 65 100 100 3.0-3.0 3.0=100 HB2 LEU 30 + HA LYS 31 OK 34 87 40 96 3.8-4.7 645/3.0=35, ~128=32...(17) ! HD3 LYS 31 - HA LYS 31 poor 19 100 20 97 4.1-4.4 4.9=32, 1978/3.0=30...(25) HB2 LEU 30 - HA ASN 24 poor 13 43 30 - 3.8-5.7 HG3 ARG 28 - HA ASN 24 far 0 51 0 - 4.8-8.7 HB3 GLU 51 - HA LYS 31 far 0 97 0 - 5.1-7.6 HB3 ARG 27 - HA ASN 24 far 0 33 0 - 5.2-6.9 HG2 ARG 28 - HA ASN 24 far 0 49 0 - 6.0-8.7 HB3 LYS 31 - HA ASN 24 far 0 30 0 - 8.9-10.0 HB3 ARG 27 - HA LYS 31 far 0 71 0 - 9.1-12.0 HG2 ARG 28 - HA LYS 31 far 0 95 0 - 9.2-12.4 HG3 ARG 28 - HA LYS 31 far 0 97 0 - 9.7-11.7 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 5.4-6.2 6.3=73, ~1978=51...(19) * HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 5.5-6.2 6.3=73, ~1978=51...(17) 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 5.4-6.2 6.3=73, ~1978=51...(19) HE2 LYS 31 + HA LYS 31 OK 100 100 100 100 5.5-6.2 6.3=73, ~1978=51...(17) Violated in 0 structures by 0.00 A. Peak 1928 from cnoeabs.peaks (8.49, 1.79, 34.20 ppm; 3.43 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HB2 LYS 31 OK 100 100 100 100 3.8-3.8 641=100, 1938/1.8=72...(13) Violated in 20 structures by 0.38 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 2.3-2.3 3.0=100 HA ASN 24 - HB2 LYS 31 far 0 57 0 - 8.7-10.0 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): 3 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 48 65 100 73 2.1-2.4 3.6=30, 1978/641=7...(22) HD2 LYS 31 + HB2 LYS 31 OK 42 60 100 70 2.7-2.8 3.6=30, 1921/3.0=7...(19) HB3 GLU 51 - HB2 LYS 31 far 0 89 0 - 4.4-6.9 HB2 LEU 30 - HB2 LYS 31 far 0 98 0 - 5.2-5.7 HB3 ARG 27 - HB2 LYS 31 far 0 100 0 - 9.3-12.5 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 2.7-3.0 3.0=100 HD3 LYS 56 - HB2 LYS 31 far 0 92 0 - 9.0-11.5 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 2.6-2.9 3.0=100 HB VAL 50 - HB2 LYS 31 far 0 71 0 - 7.3-7.9 HG3 LYS 56 - HB2 LYS 31 far 0 83 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 1934 from cnoeabs.peaks (1.67, 1.79, 34.20 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.98: HD3 LYS 31 + HB2 LYS 31 OK 77 100 100 77 2.1-2.4 3.6=30, 1964/3.0=11...(22) * HD2 LYS 31 + HB2 LYS 31 OK 74 100 100 74 2.7-2.8 3.6=30, 1924/3.0=13...(19) HB3 LYS 31 + HB2 LYS 31 OK 60 60 100 100 1.8-1.8 1.8=100 HB3 GLU 51 - HB2 LYS 31 far 0 96 0 - 4.4-6.9 HB2 LEU 30 - HB2 LYS 31 far 0 83 0 - 5.2-5.7 HB3 ARG 27 - HB2 LYS 31 far 0 65 0 - 9.3-12.5 HG2 ARG 28 - HB2 LYS 31 far 0 97 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1935 from cnoeabs.peaks (1.67, 1.79, 34.20 ppm; 2.40 A): 3 out of 7 assignments used, quality = 0.98: * HD3 LYS 31 + HB2 LYS 31 OK 77 100 100 77 2.1-2.4 3.6=30, 1964/3.0=11...(22) HD2 LYS 31 + HB2 LYS 31 OK 74 100 100 74 2.7-2.8 3.6=30, 1924/3.0=13...(19) HB3 LYS 31 + HB2 LYS 31 OK 65 65 100 100 1.8-1.8 1.8=100 HB3 GLU 51 - HB2 LYS 31 far 0 97 0 - 4.4-6.9 HB2 LEU 30 - HB2 LYS 31 far 0 87 0 - 5.2-5.7 HB3 ARG 27 - HB2 LYS 31 far 0 71 0 - 9.3-12.5 HG2 ARG 28 - HB2 LYS 31 far 0 95 0 - 9.4-12.3 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 4.2-4.6 5.3=78, 2002/3.0=44...(25) * HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 4.1-4.5 5.3=78, 1992/3.0=44...(23) 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 4.2-4.6 5.3=78, 2002/3.0=44...(25) HE2 LYS 31 + HB2 LYS 31 OK 100 100 100 100 4.1-4.5 5.3=78, 1992/3.0=44...(23) Violated in 0 structures by 0.00 A. Peak 1938 from cnoeabs.peaks (8.49, 1.70, 34.20 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.99: * H LYS 31 + HB3 LYS 31 OK 99 100 100 99 3.0-3.1 641/1.8=74, 3.9=65...(13) 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 7 assignments used, quality = 1.00: * HA LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 12 - HB3 LYS 17 far 0 69 0 - 4.9-9.9 HA LEU 12 - HB2 LYS 17 far 0 66 0 - 5.0-9.6 HA HIS 10 - HB3 LYS 17 far 0 62 0 - 7.8-14.3 HA HIS 10 - HB2 LYS 17 far 0 60 0 - 8.5-14.9 HA ASN 24 - HB3 LYS 31 far 0 57 0 - 8.9-10.0 HA ASN 24 - HB3 LYS 17 far 0 35 0 - 9.7-12.5 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 12 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 4 81 5 - 3.3-5.9 HG3 GLU 51 - HB3 LYS 31 far 0 78 0 - 4.8-6.2 HB3 GLU 33 - HB3 LYS 31 far 0 63 0 - 5.7-7.9 QE MET 11 - HB2 LYS 17 far 0 56 0 - 6.5-13.5 QE MET 11 - HB3 LYS 17 far 0 58 0 - 6.9-13.2 HG LEU 76 - HB3 LYS 17 far 0 52 0 - 9.0-11.5 HG LEU 76 - HB2 LYS 17 far 0 51 0 - 9.6-13.1 HB2 MET 48 - HB3 LYS 31 far 0 99 0 - 9.6-11.7 HB2 ARG 27 - HB3 LYS 31 far 0 97 0 - 9.6-11.7 HB2 ARG 28 - HB3 LYS 31 far 0 100 0 - 10.0-11.6 HB3 ARG 28 - HB3 LYS 31 far 0 83 0 - 10.0-11.9 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 5 assignments used, quality = 1.00: * HG2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.3-2.9 3.0=100 HD3 LYS 56 - HB3 LYS 31 far 0 92 0 - 7.3-9.8 QB ALA 69 - HB3 LYS 17 far 0 49 0 - 7.3-8.8 QB ALA 69 - HB2 LYS 17 far 0 47 0 - 8.0-9.5 HG2 ARG 27 - HB3 LYS 31 far 0 97 0 - 10.0-12.6 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 6 assignments used, quality = 1.00: * HG3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 17 + HB3 LYS 17 OK 37 37 100 100 2.2-3.0 2.9=100 HG3 LYS 17 + HB2 LYS 17 OK 36 36 100 100 2.2-3.0 2.9=100 HG3 LYS 56 - HB3 LYS 31 far 0 83 0 - 6.0-9.4 HB VAL 50 - HB3 LYS 31 far 0 71 0 - 6.4-7.2 HB2 LYS 26 - HB2 LYS 17 far 0 67 0 - 9.9-14.9 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 4 assignments used, quality = 1.00: * HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.8-4.7 5.3=74, 1992/3.0=43...(28) HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.8-5.0 5.3=74, 2002/3.0=43...(29) HB3 HIS 15 + HB2 LYS 17 OK 28 71 45 87 3.5-10.4 ~4293=43, 4291/4.0=38...(5) HB3 HIS 15 - HB3 LYS 17 poor 19 73 30 87 3.8-11.4 ~4293=43, 4291/4.0=38...(5) 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 4 assignments used, quality = 1.00: * HE3 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.8-5.0 5.3=74, 2002/3.0=43...(29) HE2 LYS 31 + HB3 LYS 31 OK 100 100 100 100 3.8-4.7 5.3=74, 1992/3.0=43...(28) HB3 HIS 15 + HB2 LYS 17 OK 27 70 45 87 3.5-10.4 ~4293=43, 4291/4.0=38...(5) HB3 HIS 15 - HB3 LYS 17 poor 19 72 30 87 3.8-11.4 ~4293=43, 4291/4.0=38...(5) Violated in 0 structures by 0.00 A. Peak 1948 from cnoeabs.peaks (8.49, 1.41, 24.47 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HG2 LYS 31 OK 100 100 100 100 4.3-4.5 643=100, 641/3.0=79...(13) Violated in 20 structures by 0.13 A. Peak 1949 from cnoeabs.peaks (4.60, 1.41, 24.47 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.7-3.8 3.7=100 HA ASN 24 - HG2 LYS 31 far 0 57 0 - 9.8-11.5 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 2.7-3.0 3.0=100 HB3 GLU 33 + HG2 LYS 31 OK 39 63 75 82 3.5-5.9 ~4664=24, ~6034=21...(12) HG2 GLU 51 - HG2 LYS 31 far 0 81 0 - 4.6-7.8 HG3 GLU 51 - HG2 LYS 31 far 0 78 0 - 5.2-8.5 HB2 MET 48 - HG2 LYS 31 far 0 99 0 - 7.8-10.5 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 2.3-2.9 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 2.3-3.0 3.0=100 HB3 GLU 51 - HG2 LYS 31 lone 2 89 60 4 2.9-6.2 ~2510=2, 5066/1.8=2 HB2 LEU 30 - HG2 LYS 31 far 0 98 0 - 6.4-6.9 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 HG3 LYS 56 - HG2 LYS 31 far 0 83 0 - 5.6-10.0 HB VAL 50 - HG2 LYS 31 far 0 71 0 - 6.2-7.0 HB3 LYS 68 - HG2 LYS 31 far 0 99 0 - 9.3-11.6 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 2.3-3.0 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 2.3-2.9 3.0=100 HB3 GLU 51 - HG2 LYS 31 lone 2 96 60 3 2.9-6.2 ~2510=1, 5066/1.8=1 HB2 LEU 30 - HG2 LYS 31 far 0 83 0 - 6.4-6.9 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 2.3-3.0 3.0=100 HB3 LYS 31 + HG2 LYS 31 OK 65 65 100 100 2.3-2.9 3.0=100 HB3 GLU 51 - HG2 LYS 31 lone 2 97 60 3 2.9-6.2 ~2510=1, 5066/1.8=1 HB2 LEU 30 - HG2 LYS 31 far 0 87 0 - 6.4-6.9 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 2.1-4.0 3.6=100 HE3 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.0-3.8 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 2.0-3.8 3.6=100 HE2 LYS 31 + HG2 LYS 31 OK 100 100 100 100 2.1-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 1958 from cnoeabs.peaks (8.49, 1.30, 24.47 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + HG3 LYS 31 OK 100 100 100 100 4.5-4.6 643/1.8=82, 641/3.0=77...(15) Violated in 20 structures by 0.30 A. Peak 1959 from cnoeabs.peaks (4.60, 1.30, 24.47 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HA LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.8-3.8 3.7=100 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 2.6-2.9 3.0=100 HB3 GLU 33 + HG3 LYS 31 OK 28 63 60 75 3.6-5.8 3.0/4664=28, 1950/1.8=18...(12) HG2 GLU 51 - HG3 LYS 31 far 0 81 0 - 5.5-8.2 HG3 GLU 51 - HG3 LYS 31 far 0 78 0 - 6.6-8.4 HB2 MET 48 - HG3 LYS 31 far 0 99 0 - 7.9-10.5 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 2.2-3.0 3.0=100 HD3 LYS 31 + HG3 LYS 31 OK 65 65 100 100 2.6-3.0 3.0=100 HD2 LYS 31 + HG3 LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 HB3 GLU 51 - HG3 LYS 31 far 9 89 10 - 3.8-6.8 HB2 LEU 30 - HG3 LYS 31 far 0 98 0 - 6.4-6.9 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 - 8.5-11.1 HB3 LEU 34 - HG3 LYS 31 far 0 93 0 - 9.1-9.9 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 2.3-3.0 3.0=99 HD3 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.6-3.0 3.0=99 HB3 LYS 31 + HG3 LYS 31 OK 60 60 100 99 2.2-3.0 3.0=97, 4.1/137=24...(13) HB3 GLU 51 - HG3 LYS 31 far 5 96 5 - 3.8-6.8 HB2 LEU 30 - HG3 LYS 31 far 0 83 0 - 6.4-6.9 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 2.6-3.0 3.0=99 HD2 LYS 31 + HG3 LYS 31 OK 99 100 100 99 2.3-3.0 3.0=99 HB3 LYS 31 + HG3 LYS 31 OK 65 65 100 99 2.2-3.0 3.0=97, 4.1/137=24...(13) HB3 GLU 51 - HG3 LYS 31 far 5 97 5 - 3.8-6.8 HB2 LEU 30 - HG3 LYS 31 far 0 87 0 - 6.4-6.9 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 2.1-4.0 3.6=100 HE3 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-3.8 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 2.1-3.8 3.6=100 HE2 LYS 31 + HG3 LYS 31 OK 100 100 100 100 2.1-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 1969 from cnoeabs.peaks (4.60, 1.67, 28.92 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 4.1-4.4 4.9=60, 3.0/1978=49...(25) * HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.8-4.1 4.9=60, 133/138=38...(25) 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 9 assignments used, quality = 1.00: * HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.7-2.8 3.6=100 HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.1-2.4 3.6=100 HB3 GLU 33 + HD2 LYS 31 OK 59 63 95 99 4.7-7.1 ~4664=59, ~6034=55...(11) HB3 GLU 33 + HD3 LYS 31 OK 50 63 80 99 5.5-7.9 ~4664=59, ~6034=55...(11) HG3 GLU 51 - HD3 LYS 31 poor 20 78 25 - 6.5-8.2 HG2 GLU 51 - HD3 LYS 31 lone 6 80 75 9 5.1-7.6 ~5066=4 HG2 GLU 51 - HD2 LYS 31 far 4 81 5 - 6.6-9.0 HG3 GLU 51 - HD2 LYS 31 far 0 78 0 - 7.9-9.6 HB2 MET 48 - HD2 LYS 31 far 0 99 0 - 9.8-12.3 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 4 assignments used, quality = 1.00: * HG2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HD3 LYS 56 - HD3 LYS 31 far 0 92 0 - 8.4-11.0 HD3 LYS 56 - HD2 LYS 31 far 0 92 0 - 9.4-12.2 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 6 assignments used, quality = 1.00: * HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 56 - HD3 LYS 31 far 0 83 0 - 7.4-10.5 HG3 LYS 56 - HD2 LYS 31 far 0 83 0 - 8.4-11.3 HB VAL 50 - HD2 LYS 31 far 0 71 0 - 8.5-9.2 HB VAL 50 - HD3 LYS 31 far 0 71 0 - 8.5-9.3 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 2.5-3.0 3.0=100 HE3 LYS 31 + HD2 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 2.2-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 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 2.3-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1978 from cnoeabs.peaks (8.49, 1.67, 28.92 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 31 + HD3 LYS 31 OK 100 100 100 100 5.6-5.7 641/3.6=83, 1938/3.6=82...(18) H LYS 31 - HD2 LYS 31 far 0 100 0 - 6.0-6.1 Violated in 20 structures by 0.76 A. Peak 1979 from cnoeabs.peaks (4.60, 1.67, 28.92 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HA LYS 31 + HD3 LYS 31 OK 100 100 100 100 4.1-4.4 4.9=60, 3.0/1978=49...(25) HA LYS 31 + HD2 LYS 31 OK 100 100 100 100 3.8-4.1 4.9=60, 133/138=38...(25) 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 9 assignments used, quality = 1.00: * HB2 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.1-2.4 3.6=100 HB2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.7-2.8 3.6=100 HB3 GLU 33 + HD2 LYS 31 OK 59 63 95 99 4.7-7.1 ~4664=59, ~6034=55...(11) HB3 GLU 33 + HD3 LYS 31 OK 50 63 80 99 5.5-7.9 ~4664=59, ~6034=55...(11) HG3 GLU 51 - HD3 LYS 31 poor 20 78 25 - 6.5-8.2 HG2 GLU 51 - HD3 LYS 31 lone 6 81 75 9 5.1-7.6 ~5066=4 HG2 GLU 51 - HD2 LYS 31 far 4 80 5 - 6.6-9.0 HG3 GLU 51 - HD2 LYS 31 far 0 78 0 - 7.9-9.6 HB2 MET 48 - HD2 LYS 31 far 0 99 0 - 9.8-12.3 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 4 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 2.3-3.0 3.0=100 HD3 LYS 56 - HD3 LYS 31 far 0 92 0 - 8.4-11.0 HD3 LYS 56 - HD2 LYS 31 far 0 92 0 - 9.4-12.2 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 6 assignments used, quality = 1.00: * HG3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 LYS 56 - HD3 LYS 31 far 0 83 0 - 7.4-10.5 HG3 LYS 56 - HD2 LYS 31 far 0 83 0 - 8.4-11.3 HB VAL 50 - HD2 LYS 31 far 0 71 0 - 8.5-9.2 HB VAL 50 - HD3 LYS 31 far 0 71 0 - 8.5-9.3 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 2.2-3.0 3.0=100 HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE2 LYS 31 + HD2 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 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 1987 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 2.2-3.0 3.0=100 * HE3 LYS 31 + HD3 LYS 31 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 31 + HD2 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 2.5-3.0 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 6 assignments used, quality = 1.00: * HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 5.5-6.2 6.3=96, ~1978=60...(17) HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 5.4-6.2 6.3=96, ~1978=60...(19) HA ASP 82 - HE2 LYS 91 far 0 80 0 - 7.9-33.9 HA ASP 82 - HE3 LYS 91 far 0 80 0 - 8.1-34.2 HA ASP 43 - HE2 LYS 91 far 0 97 0 - 8.9-50.8 HA ASP 43 - HE3 LYS 91 far 0 97 0 - 9.4-51.9 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 17 assignments used, quality = 1.00: HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 4.2-4.6 5.3=59, 3.0/1992=40...(25) * HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 4.1-4.5 5.3=59, 3.0/1992=40...(23) HB2 LYS 91 + HE2 LYS 91 OK 96 98 100 98 2.2-5.0 5.0=69, 3713/3.0=40...(11) HB2 LYS 91 + HE3 LYS 91 OK 87 98 90 99 2.0-5.4 5.0=69, 3713/3.0=40...(15) HB3 GLU 33 + HE2 LYS 31 OK 27 63 85 51 3.0-6.2 1950/3.6=19, ~4666=17...(5) HB3 GLU 33 + HE3 LYS 31 OK 27 63 85 51 3.1-6.5 1950/3.6=19, ~4666=17...(5) HG2 GLU 51 - HE2 LYS 31 far 0 81 0 - 5.5-8.4 HG3 GLU 51 - HE3 LYS 31 far 0 78 0 - 5.5-9.6 HD3 LYS 78 - HE3 LYS 91 far 0 99 0 - 6.0-33.2 HG3 GLU 51 - HE2 LYS 31 far 0 78 0 - 6.1-8.9 HG2 GLU 51 - HE3 LYS 31 far 0 81 0 - 6.2-9.1 QB ALA 74 - HE3 LYS 91 far 0 95 0 - 6.6-27.4 QB ALA 74 - HE2 LYS 91 far 0 95 0 - 6.7-26.7 HD3 LYS 78 - HE2 LYS 91 far 0 99 0 - 7.4-32.9 HB2 MET 48 - HE2 LYS 31 far 0 99 0 - 8.9-13.2 QE MET 11 - HE3 LYS 91 far 0 84 0 - 9.2-30.3 HB2 MET 48 - HE3 LYS 31 far 0 99 0 - 9.2-11.9 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 16 assignments used, quality = 1.00: HD3 LYS 31 + HE2 LYS 31 OK 65 65 100 100 2.2-3.0 3.0=100 HD3 LYS 31 + HE3 LYS 31 OK 65 65 100 100 2.5-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 60 60 100 100 2.5-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 * HB3 LYS 31 + HE2 LYS 31 OK 55 100 60 91 3.8-4.7 3.0/1992=20, 5.3=19...(27) HB3 LYS 91 + HE3 LYS 91 OK 31 92 45 75 2.3-4.7 3750/3.0=26, 3760/3.0=26...(9) HB3 LYS 91 + HE2 LYS 91 OK 31 92 45 74 2.8-4.7 3750/3.0=26, 3760/3.0=26...(9) HB3 LYS 31 - HE3 LYS 31 far 15 100 15 - 3.8-5.0 HG2 LYS 78 - HE3 LYS 91 far 5 99 5 - 3.3-31.2 HB3 GLU 51 - HE2 LYS 31 far 0 89 0 - 4.1-6.5 HB3 GLU 51 - HE3 LYS 31 far 0 89 0 - 4.4-7.6 HG2 LYS 78 - HE2 LYS 91 far 0 99 0 - 4.6-30.9 HB2 LEU 30 - HE2 LYS 31 far 0 98 0 - 8.5-9.7 HB2 LEU 30 - HE3 LYS 31 far 0 98 0 - 8.6-9.8 HB3 LEU 73 - HE3 LYS 91 far 0 58 0 - 9.0-33.1 HB3 LEU 73 - HE2 LYS 91 far 0 58 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 1992 from cnoeabs.peaks (1.41, 2.97, 41.78 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: HG2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.0-3.8 3.6=95, 3.0/1937=16...(24) * HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.0 3.6=95, 3.0/1936=16...(22) HD3 LYS 56 - HE2 LYS 31 far 0 92 0 - 6.8-11.0 HD3 LYS 56 - HE3 LYS 31 far 0 92 0 - 8.5-11.5 HB3 LEU 34 - HE3 LYS 31 far 0 93 0 - 8.5-10.7 HB3 LEU 34 - HE2 LYS 31 far 0 93 0 - 9.0-11.1 HD3 LYS 56 - HE3 LYS 91 far 0 90 0 - 9.6-36.0 Violated in 0 structures by 0.00 A. Peak 1993 from cnoeabs.peaks (1.30, 2.97, 41.78 ppm; 3.67 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.0 3.6=100 HG3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.1-3.8 3.6=100 QB ALA 60 - HE2 LYS 91 far 0 95 0 - 5.4-35.2 QB ALA 60 - HE3 LYS 91 far 0 95 0 - 5.9-36.0 HG3 LYS 56 - HE2 LYS 31 far 0 83 0 - 6.3-10.3 HG3 LYS 56 - HE3 LYS 31 far 0 83 0 - 6.8-10.2 HG3 ARG 45 - HE2 LYS 91 far 0 84 0 - 7.5-46.8 HB VAL 50 - HE2 LYS 31 far 0 71 0 - 8.0-10.4 HG3 ARG 45 - HE3 LYS 91 far 0 84 0 - 8.2-47.8 HB VAL 50 - HE3 LYS 31 far 0 71 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 1994 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 2.77 A): 4 out of 14 assignments used, quality = 1.00: HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-3.0 3.0=82, 3.0/1992=16...(11) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/1992=17...(11) * HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/1992=16...(10) HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=82, 3.0/1992=17...(10) HB3 LYS 91 - HE3 LYS 91 poor 18 88 20 - 2.3-4.7 HB3 LYS 91 - HE2 LYS 91 poor 17 88 30 64 2.8-4.7 3750/3.0=20, 3760/3.0=20...(9) HB3 LYS 31 - HE2 LYS 31 far 0 60 0 - 3.8-4.7 HB3 LYS 31 - HE3 LYS 31 far 0 60 0 - 3.8-5.0 HB3 GLU 51 - HE2 LYS 31 far 0 96 0 - 4.1-6.5 HB3 GLU 51 - HE3 LYS 31 far 0 96 0 - 4.4-7.6 HB2 LEU 30 - HE2 LYS 31 far 0 83 0 - 8.5-9.7 HB2 LEU 30 - HE3 LYS 31 far 0 83 0 - 8.6-9.8 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 9.0-33.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 1995 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 2.77 A): 4 out of 16 assignments used, quality = 1.00: * HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-3.0 3.0=82, 3.0/1992=16...(11) HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/1992=17...(11) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/1992=16...(10) HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=82, 3.0/1992=17...(10) HB3 LYS 91 - HE3 LYS 91 poor 18 91 20 - 2.3-4.7 HB3 LYS 91 - HE2 LYS 91 poor 18 91 30 65 2.8-4.7 3750/3.0=21, 3760/3.0=21...(9) HG2 LYS 78 - HE3 LYS 91 far 3 60 5 - 3.3-31.2 HB3 LYS 31 - HE2 LYS 31 far 0 65 0 - 3.8-4.7 HB3 LYS 31 - HE3 LYS 31 far 0 65 0 - 3.8-5.0 HB3 GLU 51 - HE2 LYS 31 far 0 97 0 - 4.1-6.5 HB3 GLU 51 - HE3 LYS 31 far 0 97 0 - 4.4-7.6 HG2 LYS 78 - HE2 LYS 91 far 0 60 0 - 4.6-30.9 HB2 LEU 30 - HE2 LYS 31 far 0 87 0 - 8.5-9.7 HB2 LEU 30 - HE3 LYS 31 far 0 87 0 - 8.6-9.8 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 9.0-33.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 9.5-32.3 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 6 assignments used, quality = 1.00: * HA LYS 31 + HE3 LYS 31 OK 100 100 100 100 5.4-6.2 6.3=96, ~1978=60...(19) HA LYS 31 + HE2 LYS 31 OK 100 100 100 100 5.5-6.2 6.3=96, ~1978=60...(17) HA ASP 82 - HE2 LYS 91 far 0 80 0 - 7.9-33.9 HA ASP 82 - HE3 LYS 91 far 0 80 0 - 8.1-34.2 HA ASP 43 - HE2 LYS 91 far 0 97 0 - 8.9-50.8 HA ASP 43 - HE3 LYS 91 far 0 97 0 - 9.4-51.9 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 17 assignments used, quality = 1.00: * HB2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 4.2-4.6 5.3=59, 3.0/2002=40...(25) HB2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 4.1-4.5 5.3=59, 3.0/2002=40...(23) HB2 LYS 91 + HE2 LYS 91 OK 96 98 100 98 2.2-5.0 5.0=69, 3713/3.0=40...(11) HB2 LYS 91 + HE3 LYS 91 OK 87 98 90 99 2.0-5.4 5.0=69, 3713/3.0=40...(15) HB3 GLU 33 + HE3 LYS 31 OK 27 63 85 51 3.1-6.5 1950/3.6=19, ~4666=17...(5) HB3 GLU 33 + HE2 LYS 31 OK 27 63 85 51 3.0-6.2 1950/3.6=19, ~4666=17...(5) HG2 GLU 51 - HE2 LYS 31 far 0 81 0 - 5.5-8.4 HG3 GLU 51 - HE3 LYS 31 far 0 78 0 - 5.5-9.6 HD3 LYS 78 - HE3 LYS 91 far 0 99 0 - 6.0-33.2 HG3 GLU 51 - HE2 LYS 31 far 0 78 0 - 6.1-8.9 HG2 GLU 51 - HE3 LYS 31 far 0 81 0 - 6.2-9.1 QB ALA 74 - HE3 LYS 91 far 0 94 0 - 6.6-27.4 QB ALA 74 - HE2 LYS 91 far 0 94 0 - 6.7-26.7 HD3 LYS 78 - HE2 LYS 91 far 0 99 0 - 7.4-32.9 HB2 MET 48 - HE2 LYS 31 far 0 99 0 - 8.9-13.2 QE MET 11 - HE3 LYS 91 far 0 84 0 - 9.2-30.3 HB2 MET 48 - HE3 LYS 31 far 0 99 0 - 9.2-11.9 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 16 assignments used, quality = 1.00: HD3 LYS 31 + HE3 LYS 31 OK 65 65 100 100 2.5-3.0 3.0=100 HD3 LYS 31 + HE2 LYS 31 OK 65 65 100 100 2.2-3.0 3.0=100 HD2 LYS 31 + HE3 LYS 31 OK 60 60 100 100 2.3-3.0 3.0=100 HD2 LYS 31 + HE2 LYS 31 OK 60 60 100 100 2.5-3.0 3.0=100 HB3 LYS 31 + HE2 LYS 31 OK 55 100 60 91 3.8-4.7 3.0/2002=20, 5.3=19...(27) HB3 LYS 91 + HE3 LYS 91 OK 31 92 45 75 2.3-4.7 3750/3.0=26, 3760/3.0=26...(9) HB3 LYS 91 + HE2 LYS 91 OK 31 92 45 74 2.8-4.7 3750/3.0=26, 3760/3.0=26...(9) ! HB3 LYS 31 - HE3 LYS 31 far 15 100 15 - 3.8-5.0 HG2 LYS 78 - HE3 LYS 91 far 5 99 5 - 3.3-31.2 HB3 GLU 51 - HE2 LYS 31 far 0 89 0 - 4.1-6.5 HB3 GLU 51 - HE3 LYS 31 far 0 89 0 - 4.4-7.6 HG2 LYS 78 - HE2 LYS 91 far 0 99 0 - 4.6-30.9 HB2 LEU 30 - HE2 LYS 31 far 0 98 0 - 8.5-9.7 HB2 LEU 30 - HE3 LYS 31 far 0 98 0 - 8.6-9.8 HB3 LEU 73 - HE3 LYS 91 far 0 57 0 - 9.0-33.1 HB3 LEU 73 - HE2 LYS 91 far 0 57 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 2002 from cnoeabs.peaks (1.41, 2.97, 41.78 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: * HG2 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.0-3.8 3.6=95, 3.0/1937=16...(24) HG2 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.0 3.6=95, 3.0/1936=16...(22) HD3 LYS 56 - HE2 LYS 31 far 0 92 0 - 6.8-11.0 HD3 LYS 56 - HE3 LYS 31 far 0 92 0 - 8.5-11.5 HB3 LEU 34 - HE3 LYS 31 far 0 93 0 - 8.5-10.7 HB3 LEU 34 - HE2 LYS 31 far 0 93 0 - 9.0-11.1 HD3 LYS 56 - HE3 LYS 91 far 0 89 0 - 9.6-36.0 Violated in 0 structures by 0.00 A. Peak 2003 from cnoeabs.peaks (1.30, 2.97, 41.78 ppm; 3.67 A): 2 out of 10 assignments used, quality = 1.00: * HG3 LYS 31 + HE3 LYS 31 OK 100 100 100 100 2.1-3.8 3.6=100 HG3 LYS 31 + HE2 LYS 31 OK 100 100 100 100 2.1-4.0 3.6=100 QB ALA 60 - HE2 LYS 91 far 0 95 0 - 5.4-35.2 QB ALA 60 - HE3 LYS 91 far 0 95 0 - 5.9-36.0 HG3 LYS 56 - HE2 LYS 31 far 0 83 0 - 6.3-10.3 HG3 LYS 56 - HE3 LYS 31 far 0 83 0 - 6.8-10.2 HG3 ARG 45 - HE2 LYS 91 far 0 84 0 - 7.5-46.8 HB VAL 50 - HE2 LYS 31 far 0 71 0 - 8.0-10.4 HG3 ARG 45 - HE3 LYS 91 far 0 84 0 - 8.2-47.8 HB VAL 50 - HE3 LYS 31 far 0 71 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2004 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 2.77 A): 4 out of 14 assignments used, quality = 1.00: HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/2002=17...(11) HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-3.0 3.0=82, 3.0/2002=16...(11) * HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=82, 3.0/2002=17...(10) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/2002=16...(10) HB3 LYS 91 - HE3 LYS 91 poor 18 88 20 - 2.3-4.7 HB3 LYS 91 - HE2 LYS 91 poor 17 88 30 64 2.8-4.7 3750/3.0=20, 3760/3.0=20...(9) HB3 LYS 31 - HE2 LYS 31 far 0 60 0 - 3.8-4.7 HB3 LYS 31 - HE3 LYS 31 far 0 60 0 - 3.8-5.0 HB3 GLU 51 - HE2 LYS 31 far 0 96 0 - 4.1-6.5 HB3 GLU 51 - HE3 LYS 31 far 0 96 0 - 4.4-7.6 HB2 LEU 30 - HE2 LYS 31 far 0 83 0 - 8.5-9.7 HB2 LEU 30 - HE3 LYS 31 far 0 83 0 - 8.6-9.8 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 9.0-33.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 9.5-32.3 Violated in 0 structures by 0.00 A. Peak 2005 from cnoeabs.peaks (1.67, 2.97, 41.78 ppm; 2.77 A): 4 out of 16 assignments used, quality = 1.00: HD3 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.2-3.0 3.0=82, 3.0/2002=16...(11) * HD3 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/2002=17...(11) HD2 LYS 31 + HE3 LYS 31 OK 92 100 100 92 2.3-3.0 3.0=82, 3.0/2002=17...(10) HD2 LYS 31 + HE2 LYS 31 OK 92 100 100 92 2.5-3.0 3.0=82, 3.0/2002=16...(10) HB3 LYS 91 - HE3 LYS 91 poor 18 91 20 - 2.3-4.7 HB3 LYS 91 - HE2 LYS 91 poor 18 91 30 65 2.8-4.7 3750/3.0=21, 3760/3.0=21...(9) HG2 LYS 78 - HE3 LYS 91 far 3 60 5 - 3.3-31.2 HB3 LYS 31 - HE2 LYS 31 far 0 65 0 - 3.8-4.7 HB3 LYS 31 - HE3 LYS 31 far 0 65 0 - 3.8-5.0 HB3 GLU 51 - HE2 LYS 31 far 0 97 0 - 4.1-6.5 HB3 GLU 51 - HE3 LYS 31 far 0 97 0 - 4.4-7.6 HG2 LYS 78 - HE2 LYS 91 far 0 60 0 - 4.6-30.9 HB2 LEU 30 - HE2 LYS 31 far 0 87 0 - 8.5-9.7 HB2 LEU 30 - HE3 LYS 31 far 0 87 0 - 8.6-9.8 HB3 LEU 73 - HE3 LYS 91 far 0 99 0 - 9.0-33.1 HB3 LEU 73 - HE2 LYS 91 far 0 99 0 - 9.5-32.3 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 - 6.6-7.2 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 3 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 - 9.1-10.4 HE2 LYS 65 - HA TYR 32 far 0 71 0 - 9.7-15.9 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 3.1-3.2 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 2.4-2.5 651=100, 652/1.8=93...(7) 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 - 7.3-7.7 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 HE2 LYS 65 - HB2 TYR 32 far 0 71 0 - 7.2-13.8 HE3 LYS 65 - HB2 TYR 32 far 0 60 0 - 7.9-13.4 HB3 ASN 24 - HB2 TYR 32 far 0 100 0 - 8.1-9.5 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 4.4-4.5 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 2.5-2.6 2.5=100 Violated in 0 structures by 0.00 A. Peak 2020 from cnoeabs.peaks (8.68, 2.86, 39.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB3 TYR 32 OK 100 100 100 100 3.6-3.7 652=100, 654/2.5=77...(6) Violated in 19 structures by 0.02 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 - 6.1-6.4 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 - 4.7-5.3 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 2.3-2.3 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 4.4-4.6 653=100, 654/2.2=100...(6) 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 4.7-4.8 5.7=100 HA LEU 34 - QE TYR 32 far 0 56 0 - 9.0-9.4 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 3 assignments used, quality = 1.00: * HB2 TYR 32 + QE TYR 32 OK 100 100 100 100 4.4-4.5 4.4=100 HG2 MET 48 - QE TYR 32 far 0 89 0 - 6.1-6.8 HE3 LYS 26 - QE TYR 32 far 0 99 0 - 9.7-12.3 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 6 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 20 100 100 20 3.7-4.9 4394/4408=17, 5561/5568=2 HB3 ASN 18 - QE TYR 32 far 0 99 0 - 6.8-8.8 HB2 ASN 18 - QE TYR 32 far 0 100 0 - 7.1-9.7 HE2 LYS 65 - QE TYR 32 far 0 70 0 - 7.4-12.7 HE3 LYS 65 - QE TYR 32 far 0 59 0 - 8.4-12.5 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 - 9.9-10.6 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 2.1-2.3 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 2.5-2.6 2.5=100 HG2 MET 48 + QD TYR 32 OK 86 86 100 100 4.6-5.1 3.0/4606=80, 3.3/4925=79...(23) 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 2.3-2.3 2.5=100 HB3 ASN 24 - QD TYR 32 far 0 98 0 - 5.7-7.0 HE2 LYS 65 - QD TYR 32 far 0 67 0 - 6.9-12.3 HE3 LYS 65 - QD TYR 32 far 0 56 0 - 7.6-11.9 HB3 ASN 18 - QD TYR 32 far 0 97 0 - 8.3-10.3 HB2 ASN 18 - QD TYR 32 far 0 98 0 - 8.6-11.2 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): 2 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 OK 23 97 30 81 4.4-4.7 726/4891=33, 148/149=24...(8) 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 2.3-3.0 3.0=100 QE MET 48 + HA GLU 33 OK 78 96 100 82 2.7-3.5 4891=45, 4920/149=36...(6) HB3 PRO 81 - HA ASP 82 poor 11 55 20 - 3.7-5.6 HG3 PRO 81 - HA ASP 82 far 0 64 0 - 4.1-6.2 HG3 GLU 49 - HA GLU 33 far 0 90 0 - 6.5-8.4 HB2 GLU 51 - HA GLU 33 far 0 71 0 - 7.7-9.2 HB2 GLU 77 - HA ASP 82 far 0 78 0 - 7.8-9.2 HG3 PRO 84 - HA ASP 82 far 0 90 0 - 8.3-8.7 HB VAL 47 - HA GLU 33 far 0 96 0 - 9.3-9.7 HB2 LEU 76 - HA ASP 82 far 0 91 0 - 9.7-11.5 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 6 assignments used, quality = 1.00: * HB3 GLU 33 + HA GLU 33 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 MET 48 - HA GLU 33 far 0 81 0 - 4.8-7.3 HB2 LYS 31 - HA GLU 33 far 0 63 0 - 7.3-7.7 HB2 LYS 91 - HA ASP 82 far 0 66 0 - 7.5-31.5 HG3 GLU 51 - HA GLU 33 far 0 99 0 - 8.9-11.5 HB2 GLU 37 - HA GLU 33 far 0 100 0 - 9.8-11.2 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 3.5-4.0 4.2=100 HE2 LYS 68 - HA GLU 33 far 0 99 0 - 6.3-9.2 HG2 GLU 77 - HA ASP 82 far 0 92 0 - 9.8-10.9 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 2.2-3.9 2063=89, 2049/3.0=69...(13) HB3 GLU 77 - HA ASP 82 far 0 89 0 - 7.5-9.1 Violated in 7 structures by 0.02 A. Peak 2044 from cnoeabs.peaks (9.44, 1.94, 32.61 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: * H GLU 33 + HB2 GLU 33 OK 99 100 100 99 2.6-4.0 4.1=66, 2050/1.8=61...(11) H GLU 49 - HB2 GLU 33 poor 19 97 20 - 3.6-5.3 Violated in 16 structures by 0.24 A. Peak 2045 from cnoeabs.peaks (4.63, 1.94, 32.61 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 33 + HB2 GLU 33 OK 100 100 100 100 2.3-3.0 3.0=100 HA LYS 56 - HB2 GLU 33 far 0 60 0 - 7.6-10.1 HA PHE 57 - HB2 GLU 33 far 0 83 0 - 9.6-11.6 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 - 5.4-8.5 HB2 LYS 31 - HB2 GLU 33 far 0 63 0 - 6.4-8.5 HG3 GLU 51 - HB2 GLU 33 far 0 99 0 - 7.9-10.6 HG2 GLU 51 - HB2 GLU 33 far 0 99 0 - 8.3-10.9 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 2.2-3.0 3.0=100 HE2 LYS 68 - HB2 GLU 33 far 0 99 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 2049 from cnoeabs.peaks (2.06, 1.94, 32.61 ppm; 2.86 A): 1 out of 1 assignment used, quality = 0.99: * HG3 GLU 33 + HB2 GLU 33 OK 99 100 100 99 2.5-3.0 2064=94, 2043/3.0=34...(8) Violated in 11 structures by 0.03 A. Peak 2050 from cnoeabs.peaks (9.44, 1.81, 32.61 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.99: * H GLU 33 + HB3 GLU 33 OK 99 100 100 99 2.5-3.9 658=73, 2044/1.8=68...(12) H GLU 49 + HB3 GLU 33 OK 24 97 35 71 3.7-5.2 4932/3.0=23, 6181/3.0=21...(7) Violated in 3 structures by 0.02 A. Peak 2051 from cnoeabs.peaks (4.63, 1.81, 32.61 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 33 + HB3 GLU 33 OK 100 100 100 100 2.5-3.0 3.0=100 HA ASP 43 - HB2 LYS 44 poor 10 42 25 - 4.3-5.5 HA ASN 63 - HB2 LYS 44 poor 4 70 30 21 3.0-11.1 5406/4633=12, 4631/4637=9 HA THR 38 - HB2 LYS 44 far 3 55 5 - 3.2-8.8 HA HIS 42 - HB2 LYS 44 far 0 75 0 - 5.5-9.0 HA LYS 56 - HB3 GLU 33 far 0 60 0 - 7.5-9.9 HA PHE 57 - HB3 GLU 33 far 0 83 0 - 9.3-11.6 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 7 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 - 4.6-5.4 HG3 GLU 49 - HB3 GLU 33 far 0 90 0 - 4.9-7.4 HB2 GLU 51 - HB3 GLU 33 far 0 71 0 - 5.6-8.5 HB VAL 47 - HB2 LYS 44 far 0 67 0 - 8.2-12.5 HB VAL 47 - HB3 GLU 33 far 0 96 0 - 8.6-10.6 HB2 GLN 58 - HB3 GLU 33 far 0 87 0 - 9.3-10.9 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 - 7.8-10.8 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 2.3-3.0 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 2.4-4.3 659=86, 660/1.8=82...(12) H GLU 49 + HG2 GLU 33 OK 53 97 65 85 3.3-6.3 4932/4.2=30...(8) Violated in 7 structures by 0.05 A. Peak 2057 from cnoeabs.peaks (4.63, 2.22, 35.42 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 33 + HG2 GLU 33 OK 100 100 100 100 3.5-4.0 2043/1.8=81, 4.2=79...(14) HA LYS 56 - HG2 GLU 33 far 0 60 0 - 6.5-9.0 HA PHE 57 - HG2 GLU 33 far 0 83 0 - 8.4-11.4 Violated in 10 structures by 0.02 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 2.2-3.0 3.0=100 HG3 GLU 49 - HG2 GLU 33 far 9 90 10 - 2.8-8.0 QE MET 48 - HG2 GLU 33 far 0 96 0 - 4.9-6.3 HB2 GLU 51 - HG2 GLU 33 far 0 71 0 - 5.5-8.2 HB VAL 47 - HG2 GLU 33 far 0 96 0 - 7.9-11.5 HB2 GLN 58 - HG2 GLU 33 far 0 87 0 - 8.3-11.4 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 5 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 - 5.2-9.7 HG3 GLU 51 - HG2 GLU 33 far 0 99 0 - 5.5-9.9 HB2 LYS 31 - HG2 GLU 33 far 0 63 0 - 5.9-9.1 HG2 GLU 51 - HG2 GLU 33 far 0 99 0 - 6.9-10.2 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 2.3-3.9 660=100, 659/1.8=68...(10) H GLU 49 + HG3 GLU 33 OK 50 97 65 79 2.6-6.1 6181/1.8=33, 4932/4.2=28...(6) 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 2.2-3.9 2043=100, 3.0/2049=73...(13) HA LYS 56 - HG3 GLU 33 far 0 60 0 - 6.9-9.9 HA PHE 57 - HG3 GLU 33 far 0 83 0 - 8.5-12.3 Violated in 1 structures by 0.01 A. Peak 2064 from cnoeabs.peaks (1.94, 2.06, 35.42 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 33 + HG3 GLU 33 OK 100 100 100 100 2.5-3.0 2049=100, 3.0/2043=35...(8) HG3 GLU 49 - HG3 GLU 33 far 0 90 0 - 3.8-8.8 QE MET 48 - HG3 GLU 33 far 0 96 0 - 4.5-5.3 HB2 GLU 51 - HG3 GLU 33 far 0 71 0 - 5.8-8.4 HB VAL 47 - HG3 GLU 33 far 0 96 0 - 7.4-11.3 HB2 GLN 58 - HG3 GLU 33 far 0 87 0 - 7.9-12.1 Violated in 4 structures by 0.01 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 2.3-3.0 3.0=100 HB2 MET 48 - HG3 GLU 33 far 0 81 0 - 4.8-9.2 HB2 LYS 31 - HG3 GLU 33 far 0 63 0 - 6.0-8.9 HG3 GLU 51 - HG3 GLU 33 far 0 99 0 - 7.1-10.3 HG2 GLU 51 - HG3 GLU 33 far 0 99 0 - 8.5-9.9 HB2 GLU 37 - HG3 GLU 33 far 0 100 0 - 9.6-12.5 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 - 7.9-10.8 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 2 assignments used, quality = 1.00: * H LEU 34 + HA LEU 34 OK 100 100 100 100 2.9-2.9 3.0=100 H PHE 57 - HA LEU 34 far 0 99 0 - 9.7-10.4 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 poor 15 76 20 - 4.7-6.1 HG2 GLU 49 - HA LEU 34 far 0 81 0 - 7.2-8.0 HE3 LYS 68 - HA LEU 34 far 0 99 0 - 8.9-9.9 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 - 6.6-9.5 HG2 LYS 31 - HA LEU 34 far 0 93 0 - 8.8-9.3 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 10 98 10 - 5.2-7.9 QB ALA 71 - HA LEU 34 far 0 100 0 - 6.2-6.7 HG2 GLU 37 - HA LEU 34 far 0 95 0 - 7.7-9.6 QB ALA 72 - HA LEU 34 far 0 78 0 - 9.8-10.6 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 3.8-4.0 4.0=100 QG2 THR 38 - HA LEU 34 far 0 85 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2074 from cnoeabs.peaks (1.22, 4.97, 54.95 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 34 + HA LEU 34 OK 100 100 100 100 1.9-2.4 2104=100, 2106/3.0=56...(22) HG13 ILE 35 - HA LEU 34 far 14 95 15 - 3.4-5.0 HD2 LYS 68 - HA LEU 34 far 0 98 0 - 6.6-7.6 HD3 LYS 68 - HA LEU 34 far 0 97 0 - 7.0-8.3 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 2.4-3.2 663=100, 664/1.8=80...(10) 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 4 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 - 5.9-10.3 HG2 LYS 31 - HB2 LEU 34 far 0 93 0 - 9.1-10.1 HG2 LYS 65 - HB2 LEU 34 far 0 73 0 - 9.7-15.0 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 5 98 5 - 4.2-7.8 HG2 GLU 37 - HB2 LEU 34 far 0 95 0 - 7.1-9.3 QB ALA 71 - HB2 LEU 34 far 0 100 0 - 8.0-9.1 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 2.1-2.5 3.1=100 QG2 THR 38 - HB2 LEU 34 far 0 85 0 - 9.3-11.6 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 2.2-3.2 3.1=100 HG13 ILE 35 - HB2 LEU 34 far 0 95 0 - 5.8-7.4 HD2 LYS 68 - HB2 LEU 34 far 0 98 0 - 6.3-8.9 HD3 LYS 68 - HB2 LEU 34 far 0 97 0 - 7.1-9.8 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 2.4-3.2 664=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 4 assignments used, quality = 1.00: * HB2 LEU 34 + HB3 LEU 34 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 49 - HB3 LEU 34 far 0 76 0 - 7.1-8.4 HE3 LYS 68 - HB3 LEU 34 far 0 99 0 - 8.8-10.4 HG2 GLU 49 - HB3 LEU 34 far 0 81 0 - 9.5-10.1 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 10 98 10 - 3.5-6.2 HG2 GLU 37 - HB3 LEU 34 far 0 95 0 - 6.6-8.9 QB ALA 71 - HB3 LEU 34 far 0 100 0 - 7.7-8.9 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 2.1-2.6 3.1=100 QG2 THR 38 - HB3 LEU 34 far 0 85 0 - 9.2-11.3 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 - 5.6-7.4 HD2 LYS 68 - HB3 LEU 34 far 0 98 0 - 6.2-7.5 HD3 LYS 68 - HB3 LEU 34 far 0 97 0 - 6.4-8.5 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 4.1-4.5 665=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 3 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 - 7.0-8.3 HG2 GLU 49 - HG LEU 34 far 0 81 0 - 9.5-10.6 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 - 7.8-10.2 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 - 7.3-9.8 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 - 4.6-6.7 HD2 LYS 68 - HG LEU 34 far 0 98 0 - 8.9-10.0 HD3 LYS 68 - HG LEU 34 far 0 97 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 2096 from cnoeabs.peaks (8.79, 1.06, 26.57 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 34 + QD2 LEU 34 OK 100 100 100 100 4.2-4.4 666=100, 663/3.1=79...(10) Violated in 20 structures by 0.13 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 3.8-4.0 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 4 assignments used, quality = 1.00: * HB2 LEU 34 + QD2 LEU 34 OK 100 100 100 100 2.1-2.5 3.1=100 HB3 GLU 49 - QD2 LEU 34 far 0 76 0 - 7.7-8.7 HE3 LYS 68 - QD2 LEU 34 far 0 99 0 - 9.4-10.1 HG2 GLU 49 - QD2 LEU 34 far 0 81 0 - 9.7-10.4 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 2.1-2.6 3.1=100 HB3 LYS 64 - QD2 LEU 34 far 0 85 0 - 5.2-7.3 HD2 LYS 44 - QD2 LEU 34 far 0 100 0 - 7.7-11.5 HG2 LYS 65 - QD2 LEU 34 far 0 73 0 - 9.3-11.8 HG2 LYS 31 - QD2 LEU 34 far 0 93 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2100 from cnoeabs.peaks (1.51, 1.06, 26.57 ppm; 3.01 A): 2 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 HD3 LYS 64 + QD2 LEU 34 OK 24 98 30 80 2.8-6.1 5439/4867=26...(13) HG2 GLU 37 - QD2 LEU 34 far 5 95 5 - 3.3-5.4 QB ALA 71 - QD2 LEU 34 far 0 100 0 - 8.1-8.7 HB3 LYS 44 - QD2 LEU 34 far 0 68 0 - 8.6-11.3 HB2 ARG 45 - QD2 LEU 34 far 0 99 0 - 8.8-10.8 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 1.9-2.1 2.1=100 HG13 ILE 35 - QD2 LEU 34 far 0 95 0 - 5.7-7.4 HD2 LYS 68 - QD2 LEU 34 far 0 98 0 - 7.2-7.9 HD3 LYS 68 - QD2 LEU 34 far 0 97 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 2103 from cnoeabs.peaks (8.79, 1.22, 25.00 ppm; 4.18 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 34 + QD1 LEU 34 OK 100 100 100 100 4.2-4.4 667=100, 3.0/2104=82...(12) H ASN 18 + HG2 LYS 17 OK 71 72 100 98 3.4-4.6 4.9=62, 43/3.9=62...(9) H PHE 57 - QD1 LEU 34 far 0 99 0 - 9.9-10.9 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 = 1.00: * HA LEU 34 + QD1 LEU 34 OK 100 100 100 100 1.9-2.4 2074=78, 3.0/2106=47...(22) 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 8 assignments used, quality = 1.00: * HB2 LEU 34 + QD1 LEU 34 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 GLU 49 - QD1 LEU 34 far 0 76 0 - 5.7-7.1 HB3 PRO 19 - HG2 LYS 17 far 0 69 0 - 6.1-10.3 HB2 PRO 19 - HG2 LYS 17 far 0 64 0 - 6.9-11.2 HG2 GLU 49 - QD1 LEU 34 far 0 81 0 - 7.7-9.0 HB2 LEU 23 - HG2 LYS 17 far 0 54 0 - 8.0-13.5 HE3 LYS 68 - QD1 LEU 34 far 0 99 0 - 8.1-8.9 HB2 GLU 25 - HG2 LYS 17 far 0 76 0 - 8.5-12.8 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...(8) HB3 LYS 64 - QD1 LEU 34 far 0 85 0 - 5.1-6.8 HD2 LYS 44 - QD1 LEU 34 far 0 100 0 - 7.2-10.6 HG2 LYS 65 - QD1 LEU 34 far 0 73 0 - 8.4-10.6 HG2 LYS 31 - QD1 LEU 34 far 0 93 0 - 9.3-10.1 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 11 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 2.2-3.0 3.0=80, 1384/1.8=21...(42) HD2 LYS 17 + HG2 LYS 17 OK 73 74 100 98 2.3-3.0 3.0=80, 1384/1.8=21...(42) HD3 LYS 64 - QD1 LEU 34 poor 19 98 25 76 3.0-6.1 2.9/4677=26, 3.0/4671=18...(12) HG2 GLU 37 - QD1 LEU 34 far 0 95 0 - 4.0-5.4 QB ALA 71 - QD1 LEU 34 far 0 100 0 - 6.2-6.9 QB ALA 72 - HG2 LYS 17 far 0 52 0 - 7.3-11.3 HB2 ARG 45 - QD1 LEU 34 far 0 99 0 - 7.4-9.0 HB3 LYS 44 - QD1 LEU 34 far 0 68 0 - 7.8-10.3 QB ALA 72 - QD1 LEU 34 far 0 78 0 - 9.1-10.1 HB3 LYS 26 - HG2 LYS 17 far 0 75 0 - 9.9-14.5 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 1.9-2.1 2.1=100 QG2 THR 38 - QD1 LEU 34 far 0 85 0 - 5.7-7.6 QG2 VAL 66 - QD1 LEU 34 far 0 85 0 - 7.9-8.6 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 2.8-2.9 3.0=100 HB2 GLU 49 - HA ILE 35 far 0 63 0 - 5.7-6.3 HB3 GLU 37 - HA ILE 35 far 0 96 0 - 6.8-7.9 HB3 GLN 58 - HA ILE 35 far 0 87 0 - 7.8-8.3 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 1.9-2.1 2125=85, 2148/2146=49...(21) QG1 VAL 47 - HA ILE 35 far 0 100 0 - 4.7-5.2 QG2 VAL 47 - HA ILE 35 far 0 89 0 - 6.0-6.5 HG3 LYS 68 - HA ILE 35 far 0 81 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2114 from cnoeabs.peaks (1.14, 4.36, 60.31 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 35 + HA ILE 35 OK 100 100 100 100 2.9-4.1 2.1/2146=89, 4.2=78...(21) Violated in 3 structures by 0.03 A. Peak 2115 from cnoeabs.peaks (1.23, 4.36, 60.31 ppm; 3.79 A): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 35 + HA ILE 35 OK 100 100 100 100 3.6-4.0 2.1/2146=87, 4.2=74...(19) QD1 LEU 34 + HA ILE 35 OK 84 95 90 99 4.0-4.7 3921/3.0=60, 166/3.6=57...(12) Violated in 1 structures by 0.00 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 2.3-3.6 2146=100, 2148/2113=56...(19) Violated in 1 structures by 0.03 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 3.1-3.4 670=100, 161/163=65...(17) 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 2.8-2.9 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 94 100 100 94 2.2-2.9 6168=39, 4837/3.2=30...(18) QG2 VAL 47 - HB ILE 35 far 0 89 0 - 3.9-4.7 HG3 LYS 68 - HB ILE 35 far 0 81 0 - 9.5-10.7 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 2.4-3.0 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): 2 out of 2 assignments used, quality = 1.00: * HG13 ILE 35 + HB ILE 35 OK 100 100 100 100 2.4-2.6 3.0=100 QD1 LEU 34 + HB ILE 35 OK 32 95 35 96 4.3-5.0 166/163=58, 3921/670=49...(11) 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 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 2124 from cnoeabs.peaks (8.98, 0.82, 17.07 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * H ILE 35 + QG2 ILE 35 OK 100 100 100 100 3.7-3.9 4.0=80, 670/2.1=78...(16) Violated in 20 structures by 0.07 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 1.9-2.1 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 - 3.8-4.7 HB3 GLN 58 - QG2 ILE 35 far 0 87 0 - 5.0-5.6 HB3 GLU 37 - QG2 ILE 35 far 0 96 0 - 7.4-8.3 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 2 assignments used, quality = 1.00: * HG13 ILE 35 + QG2 ILE 35 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 34 - QG2 ILE 35 far 0 95 0 - 4.8-5.4 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 2.0-3.2 2148=100, 2146/2113=43...(27) Violated in 1 structures by 0.02 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 1.9-3.6 672=100, 2138/1.8=78...(19) 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 2.9-4.1 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): 2 out of 4 assignments used, quality = 1.00: * HB ILE 35 + HG12 ILE 35 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 49 + HG12 ILE 35 OK 63 63 100 100 3.5-4.3 1.8/4746=52, ~4970=36...(21) HB3 GLN 58 - HG12 ILE 35 far 13 87 15 - 4.0-6.1 HB3 GLU 37 - HG12 ILE 35 far 0 96 0 - 7.1-9.2 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 99 100 100 99 2.0-4.1 4837/2.1=55, 2.1/6036=51...(16) QG2 VAL 47 - HG12 ILE 35 far 0 89 0 - 4.4-6.4 HG3 LYS 68 - HG12 ILE 35 far 0 81 0 - 7.2-9.0 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): 2 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 OK 43 95 55 82 3.5-5.0 166/165=32, 3921/672=30...(10) HD2 LYS 68 - HG12 ILE 35 far 0 100 0 - 8.9-10.7 HD3 LYS 68 - HG12 ILE 35 far 0 100 0 - 9.4-11.5 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 1.9-3.9 672/1.8=79, 670/3.0=69...(19) Violated in 1 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 3.6-4.0 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): 3 out of 4 assignments used, quality = 1.00: * HB ILE 35 + HG13 ILE 35 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 GLN 58 + HG13 ILE 35 OK 59 87 70 97 4.0-5.6 ~4743=27, ~5285=26...(17) HB2 GLU 49 + HG13 ILE 35 OK 56 63 90 100 3.5-4.9 1.8/4967=45, ~4746=39...(21) HB3 GLU 37 - HG13 ILE 35 far 0 96 0 - 6.9-9.5 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 2.1-3.2 3.2=100 QG1 VAL 47 + HG13 ILE 35 OK 99 100 100 99 2.1-3.6 4837/2.1=58, 4841/1.8=51...(18) QG2 VAL 47 - HG13 ILE 35 far 4 89 5 - 4.0-6.1 HG3 LYS 68 - HG13 ILE 35 far 0 81 0 - 7.8-9.5 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 1 assignment used, quality = 1.00: * HG12 ILE 35 + HG13 ILE 35 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.0-2.8 674=100, 3.0/2146=77...(19) 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 2 assignments used, quality = 1.00: * HA ILE 35 + QD1 ILE 35 OK 100 100 100 100 2.3-3.6 2116=99, 2113/2148=55...(19) HA ARG 45 - QD1 ILE 35 far 0 100 0 - 9.0-11.2 Violated in 1 structures by 0.03 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 2.2-3.2 3.2=80, 2.1/2148=71...(21) HB2 GLU 49 + QD1 ILE 35 OK 62 63 100 99 1.8-3.6 1.8/4970=37, 3.0/4978=30...(21) HB3 GLN 58 - QD1 ILE 35 far 4 87 5 - 3.4-5.5 HB3 GLU 37 - QD1 ILE 35 far 0 96 0 - 6.0-7.8 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 5 assignments used, quality = 0.99: * QG2 ILE 35 + QD1 ILE 35 OK 99 100 100 99 2.0-3.2 2130=79, 2113/2146=37...(25) QG1 VAL 47 - QD1 ILE 35 far 10 100 10 - 1.8-4.1 QG2 VAL 47 - QD1 ILE 35 far 0 89 0 - 3.8-5.8 HG3 LYS 68 - QD1 ILE 35 far 0 81 0 - 6.2-7.1 QD2 LEU 73 - QD1 ILE 35 far 0 90 0 - 9.6-11.9 Violated in 1 structures by 0.03 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 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2150 from cnoeabs.peaks (1.23, 0.65, 10.73 ppm; 3.09 A): 2 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 OK 36 95 45 85 3.2-4.3 3921/674=30, 166/167=29...(12) HD2 LYS 68 - QD1 ILE 35 far 0 100 0 - 7.3-8.3 HD3 LYS 68 - QD1 ILE 35 far 0 100 0 - 7.9-9.0 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 2 assignments used, quality = 1.00: * H SER 36 + HA SER 36 OK 100 100 100 100 2.9-2.9 2.9=100 H LYS 44 - HA SER 36 far 0 97 0 - 9.6-14.3 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 2.3-3.0 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 2.3-3.0 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 2 assignments used, quality = 1.00: * H SER 36 + HB2 SER 36 OK 100 100 100 100 2.7-3.6 4.0=100 H LYS 44 - HB2 SER 36 far 0 97 0 - 8.7-14.7 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 2.3-3.0 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 2 assignments used, quality = 1.00: * H SER 36 + HB3 SER 36 OK 100 100 100 100 2.6-3.6 678=100, 677/1.8=77...(11) H LYS 44 - HB3 SER 36 far 0 97 0 - 8.6-14.8 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 2.3-3.0 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 6 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 2.7-4.2 3.8=100 HB2 LYS 44 - HA GLU 37 far 0 100 0 - 6.3-8.8 HB2 MET 48 - HA GLU 37 far 0 78 0 - 8.6-9.7 HB VAL 66 - HA GLU 37 far 0 65 0 - 9.0-10.0 HB2 LYS 91 - HA GLU 37 far 0 76 0 - 9.7-45.4 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 2.3-3.0 3.0=100 HB ILE 35 - HA GLU 37 far 0 96 0 - 7.4-7.6 HB VAL 66 - HA GLU 37 far 0 85 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2168 from cnoeabs.peaks (1.50, 4.82, 54.87 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.98: * HG2 GLU 37 + HA GLU 37 OK 98 100 100 98 2.6-3.7 3.8=88, 176/173=36...(10) HB2 ARG 45 - HA GLU 37 far 0 99 0 - 5.0-7.0 HG LEU 34 - HA GLU 37 far 0 95 0 - 5.6-6.3 HD3 LYS 64 - HA GLU 37 far 0 78 0 - 5.8-10.5 QB ALA 71 - HA GLU 37 far 0 87 0 - 9.7-10.4 Violated in 2 structures by 0.00 A. Peak 2169 from cnoeabs.peaks (1.79, 4.82, 54.87 ppm; 4.12 A): 2 out of 5 assignments used, quality = 1.00: * HG3 GLU 37 + HA GLU 37 OK 100 100 100 100 2.7-4.2 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 - 6.3-8.8 HB2 MET 48 - HA GLU 37 far 0 99 0 - 8.6-9.7 HB2 LYS 91 - HA GLU 37 far 0 100 0 - 9.7-45.4 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 2.9-4.0 4.1=100 H LYS 64 - HB2 LYS 65 poor 12 32 70 55 4.6-5.2 4.6/813=36, ~5428=22...(5) H LYS 64 - HB VAL 66 far 2 32 5 - 5.1-5.8 H TYR 70 - HB VAL 66 far 0 47 0 - 5.3-5.8 H LYS 64 - HB2 GLU 37 far 0 65 0 - 5.9-9.1 H ALA 60 - HB VAL 66 far 0 56 0 - 6.4-7.7 H TYR 70 - HB2 LYS 65 far 0 47 0 - 7.5-8.6 H ALA 72 - HB VAL 66 far 0 27 0 - 9.1-9.7 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 - 9.0-10.0 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 - 4.7-5.3 HB ILE 35 - HB2 GLU 37 far 0 96 0 - 7.3-8.6 HG3 PRO 19 - HB VAL 66 far 0 58 0 - 8.7-9.7 HG3 PRO 19 - HB2 LYS 65 far 0 58 0 - 8.7-10.7 HB VAL 66 - HB2 GLU 37 far 0 85 0 - 9.2-12.2 HB3 GLU 37 - HB VAL 66 far 0 59 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2174 from cnoeabs.peaks (1.50, 1.81, 31.82 ppm; 3.22 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLU 37 + HB2 GLU 37 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 34 - HB2 GLU 37 poor 19 95 20 - 4.0-5.6 HD3 LYS 64 - HB2 GLU 37 far 0 78 0 - 4.8-8.9 HD3 LYS 64 - HB2 LYS 65 far 0 40 0 - 6.2-8.9 HB2 ARG 45 - HB VAL 66 far 0 57 0 - 6.6-10.2 HB2 ARG 45 - HB2 GLU 37 far 0 99 0 - 7.7-9.8 QB ALA 71 - HB VAL 66 far 0 45 0 - 7.7-8.3 HD3 LYS 64 - HB VAL 66 far 0 39 0 - 8.3-9.7 QB ALA 72 - HB VAL 66 far 0 55 0 - 8.8-9.6 QB ALA 72 - HB2 LYS 65 far 0 56 0 - 8.9-9.8 QB ALA 71 - HB2 LYS 65 far 0 46 0 - 9.1-9.8 HG2 GLU 37 - HB VAL 66 far 0 59 0 - 9.3-12.2 QB ALA 71 - HB2 GLU 37 far 0 87 0 - 9.6-11.3 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 = 0.99: * H GLU 37 + HB3 GLU 37 OK 99 100 100 99 3.0-3.8 682=87, 681/1.8=55...(8) H LYS 64 - HB VAL 66 far 0 44 0 - 5.1-5.8 H TYR 70 - HB VAL 66 far 0 63 0 - 5.3-5.8 H LYS 64 - HB3 GLU 37 far 0 65 0 - 5.7-8.3 H ALA 60 - HB VAL 66 far 0 75 0 - 6.4-7.7 H ALA 72 - HB VAL 66 far 0 38 0 - 9.1-9.7 Violated in 2 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 2.3-3.0 3.0=100 HA GLU 37 - HB VAL 66 far 0 78 0 - 9.0-10.0 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 11 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 41 63 100 66 2.3-3.0 3.0=51, ~2168=12...(6) HB2 LYS 65 - HB VAL 66 far 0 42 0 - 4.7-5.3 HB2 LYS 44 - HB VAL 66 far 0 78 0 - 6.8-12.7 HB2 LYS 44 - HB3 GLU 37 far 0 100 0 - 7.2-10.7 HB2 MET 48 - HB VAL 66 far 0 54 0 - 7.2-9.3 HB2 MET 48 - HB3 GLU 37 far 0 78 0 - 8.1-9.7 HG3 GLU 37 - HB VAL 66 far 0 42 0 - 9.1-12.3 HB2 GLU 37 - HB VAL 66 far 0 78 0 - 9.2-12.2 HB VAL 66 - HB3 GLU 37 far 0 65 0 - 9.4-11.3 HB3 GLU 33 - HB3 GLU 37 far 0 100 0 - 9.6-12.4 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 10 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 54 95 60 95 3.7-5.0 2.1/4678=60, 2.1/4680=59...(11) HD3 LYS 64 - HB3 GLU 37 far 8 78 10 - 3.9-9.7 HB2 ARG 45 - HB VAL 66 far 0 75 0 - 6.6-10.2 HB2 ARG 45 - HB3 GLU 37 far 0 99 0 - 7.2-9.2 QB ALA 71 - HB VAL 66 far 0 61 0 - 7.7-8.3 HD3 LYS 64 - HB VAL 66 far 0 54 0 - 8.3-9.7 QB ALA 72 - HB VAL 66 far 0 74 0 - 8.8-9.6 HG2 GLU 37 - HB VAL 66 far 0 78 0 - 9.3-12.2 QB ALA 71 - HB3 GLU 37 far 0 87 0 - 9.5-10.9 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 11 assignments used, quality = 0.91: * HG3 GLU 37 + HB3 GLU 37 OK 75 100 100 75 2.3-3.0 3.0=59, ~2168=14...(6) 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 - 3.9-14.0 HB2 LYS 65 - HB VAL 66 far 0 78 0 - 4.7-5.3 HB2 LYS 44 - HB VAL 66 far 0 44 0 - 6.8-12.7 HB2 LYS 44 - HB3 GLU 37 far 0 65 0 - 7.2-10.7 HB2 MET 48 - HB VAL 66 far 0 76 0 - 7.2-9.3 HB2 MET 48 - HB3 GLU 37 far 0 99 0 - 8.1-9.7 HG3 GLU 37 - HB VAL 66 far 0 78 0 - 9.1-12.3 HB2 GLU 37 - HB VAL 66 far 0 42 0 - 9.2-12.2 HB3 GLU 33 - HB3 GLU 37 far 0 65 0 - 9.6-12.4 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 2.6-3.7 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 5 assignments used, quality = 1.00: * HB2 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.4-3.0 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 - 6.8-9.3 HB VAL 66 - HG2 GLU 37 far 0 65 0 - 9.3-12.2 HB2 MET 48 - HG2 GLU 37 far 0 78 0 - 9.9-12.2 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 3 assignments used, quality = 1.00: * HB3 GLU 37 + HG2 GLU 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 66 - HG2 GLU 37 far 0 85 0 - 9.3-12.2 HB ILE 35 - HG2 GLU 37 far 0 96 0 - 9.6-10.1 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 2.4-3.0 3.0=100 HB2 LYS 44 - HG2 GLU 37 far 0 65 0 - 6.8-9.3 HB2 MET 48 - HG2 GLU 37 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2188 from cnoeabs.peaks (8.32, 1.79, 35.45 ppm; 6.19 A): 4 out of 6 assignments used, quality = 1.00: * H GLU 37 + HG3 GLU 37 OK 100 100 100 100 3.3-5.2 4.9=100 H TYR 70 + HB2 MET 48 OK 57 86 70 94 5.0-7.5 1058/4878=70...(9) H ALA 72 + HB2 MET 48 OK 41 55 85 87 5.6-7.7 4597/4606=46...(6) H ALA 60 + HB2 MET 48 OK 35 97 40 89 5.5-8.6 271/4911=61, 4901/716=34...(8) H LYS 64 - HG3 GLU 37 lone 8 65 75 17 5.6-8.6 5414/4774=8, 5414/4774=7 H LYS 64 - HB2 MET 48 far 0 63 0 - 7.6-9.2 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 2.7-4.2 3.8=100 HA GLU 37 - HB2 MET 48 far 0 99 0 - 8.6-9.7 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 8 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 - 5.2-6.3 HB ILE 35 - HB2 MET 48 far 0 94 0 - 7.1-7.9 HB VAL 66 - HB2 MET 48 far 0 83 0 - 7.2-9.3 HB3 GLU 37 - HB2 MET 48 far 0 99 0 - 8.1-9.7 HG3 PRO 19 - HB2 MET 48 far 0 98 0 - 8.9-11.3 HB ILE 35 - HG3 GLU 37 far 0 96 0 - 8.9-10.1 HB VAL 66 - HG3 GLU 37 far 0 85 0 - 9.1-12.3 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 10 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 71 85 90 93 2.9-4.3 4843/716=29, 5659/1.8=29...(18) HD3 LYS 64 - HG3 GLU 37 far 4 78 5 - 3.6-9.0 HG LEU 34 - HG3 GLU 37 far 0 95 0 - 5.4-7.4 HD3 LYS 64 - HB2 MET 48 far 0 76 0 - 5.8-7.8 HB2 ARG 45 - HG3 GLU 37 far 0 99 0 - 6.0-10.0 QB ALA 72 - HB2 MET 48 far 0 96 0 - 6.2-7.6 HG LEU 34 - HB2 MET 48 far 0 93 0 - 6.7-8.0 HB2 LYS 56 - HB2 MET 48 far 0 99 0 - 9.7-11.7 HG2 GLU 37 - HB2 MET 48 far 0 99 0 - 9.9-12.2 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 2.3-3.0 3.0=100 HA3 GLY 40 - HA THR 38 far 0 85 0 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 2197 from cnoeabs.peaks (1.08, 4.61, 59.87 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.96: * QG2 THR 38 + HA THR 38 OK 96 100 100 96 2.1-3.2 3.2=89, 2202/3.0=42...(4) QD2 LEU 34 - HA THR 38 far 0 85 0 - 6.9-7.9 Violated in 10 structures by 0.05 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 2.6-4.0 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 2.3-3.0 3.0=100 HA ASP 43 - HB THR 38 far 0 99 0 - 5.5-11.4 HA HIS 42 - HB THR 38 far 0 83 0 - 7.5-13.6 HA ASN 63 - HB THR 38 far 0 97 0 - 7.5-11.1 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 - 7.6-9.1 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 2.1-3.8 688=100, 3.0/2197=62...(7) Violated in 3 structures by 0.02 A. Peak 2203 from cnoeabs.peaks (4.61, 1.08, 21.24 ppm; 3.00 A): 2 out of 7 assignments used, quality = 0.98: * HA THR 38 + QG2 THR 38 OK 97 100 100 97 2.1-3.2 2197=91, 3.0/2202=40...(4) HA LEU 12 + QG2 THR 13 OK 29 63 75 62 3.4-4.2 3.6/531=23, 4345/4350=14...(9) HA ASN 63 - QG2 THR 38 far 0 97 0 - 4.8-9.4 HA ASP 43 - QG2 THR 38 far 0 99 0 - 5.0-10.4 HA HIS 42 - QG2 THR 38 far 0 83 0 - 5.4-11.9 HA ASP 82 - QG2 THR 13 far 0 63 0 - 8.9-21.1 HA ASN 24 - QG2 THR 13 far 0 53 0 - 9.2-17.8 Violated in 4 structures by 0.01 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 4 85 5 - 3.6-7.4 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 2.1-3.0 183=100, 184/1.8=67...(6) * H GLY 39 + HA2 GLY 39 OK 100 100 100 100 2.7-3.0 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 40 + HA3 GLY 39 OK 100 100 100 100 2.4-3.5 3.5=100 * H GLY 39 + HA3 GLY 39 OK 100 100 100 100 2.4-2.9 3.0=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): 2 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 OK 25 100 40 62 4.0-5.9 ~183=22, 2215/1.8=22...(5) 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 - 5.5-8.4 Violated in 0 structures by 0.00 A. Peak 2215 from cnoeabs.peaks (8.38, 4.21, 44.35 ppm; 4.02 A): 2 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 OK 55 100 70 78 4.0-5.9 ~183=30, ~184=29, 180=27...(6) 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 2.4-2.8 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 2.3-4.8 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 2.4-2.8 3.0=100 HA ASP 43 - HB2 HIS 42 far 3 65 5 - 4.0-6.2 HA THR 38 - HB2 HIS 42 far 0 83 0 - 5.9-14.4 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 2.7-3.9 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 3 65 5 - 4.3-6.1 HA THR 38 - HB3 HIS 42 far 0 83 0 - 5.0-14.1 HA ASN 63 - HB3 HIS 42 far 0 97 0 - 9.8-16.1 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 3 assignments used, quality = 1.00: * HA HIS 42 + HD2 HIS 42 OK 100 100 100 100 2.3-4.8 4.6=100 HA ASP 43 + HD2 HIS 42 OK 65 65 100 99 3.9-6.2 3.0/4628=93, 3.0/4629=79 HA THR 38 - HD2 HIS 42 far 0 83 0 - 7.3-14.0 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 2.7-3.9 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 2.3-2.9 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 2.4-3.0 3.0=100 HB3 PHE 46 - HA ASP 43 far 0 60 0 - 9.4-12.2 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 2.4-3.0 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 2.5-4.0 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 2.4-3.0 3.0=100 HA HIS 42 - HB2 ASP 43 far 0 65 0 - 4.7-6.2 HA THR 38 - HB2 ASP 43 far 0 99 0 - 6.4-12.3 HA ASN 63 - HB2 ASP 43 far 0 89 0 - 8.4-13.1 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 2.4-3.9 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 2.4-3.0 3.0=100 HA HIS 42 - HB3 ASP 43 far 3 65 5 - 3.9-6.5 HA THR 38 - HB3 ASP 43 far 0 99 0 - 6.3-11.6 HA ASN 63 - HB3 ASP 43 far 0 89 0 - 8.6-13.9 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 - 9.3-13.4 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 H LYS 17 - HA MET 11 far 0 40 0 - 7.4-13.0 HD21 ASN 63 - HA LYS 44 far 0 96 0 - 7.4-14.0 H VAL 20 - HA MET 11 far 0 47 0 - 7.9-11.9 HD21 ASN 63 - HA MET 11 far 0 62 0 - 8.9-15.2 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 6 assignments used, quality = 1.00: * HB2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.8-3.0 3.0=100 HG3 GLU 37 - HA LYS 44 far 0 65 0 - 5.9-9.9 HB VAL 66 - HA MET 11 far 0 36 0 - 6.9-12.4 HB2 LYS 65 - HA MET 11 far 0 38 0 - 7.2-13.9 HB2 GLU 37 - HA LYS 44 far 0 100 0 - 7.2-10.3 HB VAL 66 - HA LYS 44 far 0 63 0 - 8.8-12.3 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 5 assignments used, quality = 1.00: * HB3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 LEU 87 - HA MET 11 far 0 65 0 - 7.5-31.9 QB ALA 71 - HA MET 11 far 0 49 0 - 8.7-13.2 HD3 LYS 64 - HA LYS 44 far 0 89 0 - 9.0-16.0 HB2 LEU 85 - HA MET 11 far 0 36 0 - 9.5-28.7 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 10 assignments used, quality = 1.00: * HG2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.2-3.2 3.8=93, 2300/2252=63...(18) QB ALA 69 - HA MET 11 poor 12 58 20 - 4.3-7.9 HB3 LEU 12 - HA MET 11 far 7 67 10 - 4.4-6.2 QB ALA 86 - HA MET 11 far 2 34 5 - 4.3-25.1 QB ALA 89 - HA MET 11 far 0 60 0 - 5.0-32.2 QB ALA 67 - HA LYS 44 far 0 100 0 - 7.9-9.4 HG2 LYS 91 - HA MET 11 far 0 52 0 - 8.0-36.3 QB ALA 67 - HA MET 11 far 0 69 0 - 8.3-12.8 HB2 LYS 64 - HA LYS 44 far 0 99 0 - 8.4-14.2 HG3 LYS 91 - HA MET 11 far 0 52 0 - 8.7-37.2 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 3 assignments used, quality = 1.00: * HG3 LYS 44 + HA LYS 44 OK 100 100 100 100 3.5-3.8 3.8=100 HG2 ARG 45 - HA LYS 44 far 10 100 10 - 3.2-6.8 HG2 LYS 14 - HA MET 11 far 0 43 0 - 7.5-12.9 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 3 assignments used, quality = 1.00: * HD2 LYS 44 + HA LYS 44 OK 100 100 100 100 2.0-3.6 2297=73, 1.8/2253=67...(21) HG2 LYS 65 - HA MET 11 far 0 42 0 - 7.8-16.0 HB3 LYS 64 - HA LYS 44 far 0 83 0 - 9.4-15.2 Violated in 2 structures by 0.01 A. Peak 2253 from cnoeabs.peaks (1.29, 4.34, 55.12 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HD3 LYS 44 + HA LYS 44 OK 100 100 100 100 2.1-3.7 1.8/2252=78, 2273/3.0=57...(21) HG3 ARG 45 - HA LYS 44 far 3 65 5 - 3.3-6.8 QB ALA 60 - HA LYS 44 far 0 85 0 - 6.0-8.8 QB ALA 60 - HA MET 11 far 0 52 0 - 8.0-15.7 HG3 LYS 65 - HA MET 11 far 0 38 0 - 8.7-16.6 HG3 LYS 17 - HA MET 11 far 0 50 0 - 9.7-13.7 HB3 LYS 68 - HA MET 11 far 0 69 0 - 10.0-14.9 Violated in 1 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 2.2-5.1 2327=100, 3.0/2252=95...(16) HB3 ASN 90 - HA MET 11 far 0 69 0 - 6.4-37.6 HE3 LYS 64 - HA LYS 44 far 0 60 0 - 9.6-14.3 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 7 assignments used, quality = 1.00: * H LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.2-3.5 4.0=100 HD21 ASN 63 - HB VAL 66 poor 17 33 50 - 3.9-7.1 HD21 ASN 63 - HB2 LYS 44 far 5 96 5 - 4.8-14.9 H SER 36 - HB3 GLU 33 far 0 70 0 - 7.1-9.3 H LYS 44 - HB VAL 66 far 0 38 0 - 8.2-13.3 H SER 36 - HB2 LYS 44 far 0 97 0 - 9.0-13.4 H VAL 20 - HB VAL 66 far 0 25 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2257 from cnoeabs.peaks (4.34, 1.81, 32.30 ppm; 4.50 A): 2 out of 6 assignments used, quality = 1.00: * HA LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 45 + HB2 LYS 44 OK 21 89 100 23 3.8-5.2 2267/1.8=9, ~6020=8, ~6021=7 HA ILE 35 - HB3 GLU 33 far 8 53 15 - 5.2-7.4 HA ARG 45 - HB VAL 66 far 0 29 0 - 5.6-8.1 HA MET 11 - HB VAL 66 far 0 27 0 - 6.9-12.4 HA LYS 44 - HB VAL 66 far 0 38 0 - 8.8-12.3 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 HG LEU 34 - HB3 GLU 33 far 0 44 0 - 5.9-8.1 QB ALA 71 - HB3 GLU 33 far 0 53 0 - 6.3-7.8 HB3 LYS 44 - HB VAL 66 far 0 38 0 - 6.7-11.8 HD2 LYS 56 - HB3 GLU 33 far 0 71 0 - 7.7-11.2 QB ALA 71 - HB VAL 66 far 0 26 0 - 7.7-8.3 HD3 LYS 64 - HB VAL 66 far 0 29 0 - 8.3-9.7 HD3 LYS 64 - HB2 LYS 44 far 0 89 0 - 9.1-15.5 HD3 LYS 64 - HB3 GLU 33 far 0 60 0 - 9.3-11.6 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 16 assignments used, quality = 1.00: * HG2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 2.4-2.7 2.9=100 QB ALA 67 + HB VAL 66 OK 38 38 100 99 3.7-3.9 5507/2.1=52, 828/4.5=44...(16) QB ALA 69 - HB VAL 66 far 0 31 0 - 4.8-5.2 QB ALA 67 - HB2 LYS 44 far 0 100 0 - 6.2-9.6 HB3 LYS 56 - HB3 GLU 33 far 0 72 0 - 6.3-9.0 HB2 LYS 64 - HB VAL 66 far 0 36 0 - 6.7-7.5 QB ALA 89 - HB VAL 66 far 0 32 0 - 7.2-35.9 HG2 LYS 68 - HB3 GLU 33 far 0 75 0 - 7.3-8.5 HD3 LYS 56 - HB3 GLU 33 far 0 50 0 - 7.6-11.1 HG2 LYS 68 - HB VAL 66 far 0 38 0 - 7.7-9.3 HB2 LYS 64 - HB2 LYS 44 far 0 99 0 - 8.1-13.9 QB ALA 67 - HB3 GLU 33 far 0 75 0 - 8.3-9.5 HG2 LYS 44 - HB VAL 66 far 0 38 0 - 8.6-14.5 HG2 LYS 91 - HB2 LYS 44 far 0 85 0 - 9.3-47.7 QB ALA 89 - HB2 LYS 44 far 0 93 0 - 9.6-42.2 HB3 LEU 12 - HB VAL 66 far 0 37 0 - 9.9-14.4 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 2.2-2.5 2.9=100 HG2 ARG 45 - HB2 LYS 44 far 0 100 0 - 5.6-8.3 HG2 ARG 45 - HB VAL 66 far 0 37 0 - 6.9-10.5 HG3 LYS 44 - HB VAL 66 far 0 38 0 - 8.0-14.3 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 10 assignments used, quality = 1.00: * HD2 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.5-4.2 3.7=100 HG2 LYS 31 + HB3 GLU 33 OK 42 66 75 85 3.5-5.9 ~4664=26, ~6034=23...(12) HB3 LEU 34 - HB3 GLU 33 far 4 75 5 - 4.6-6.6 HG2 LYS 65 - HB VAL 66 far 0 22 0 - 5.8-7.6 HB3 LYS 64 - HB2 LYS 44 far 0 83 0 - 6.6-15.2 HB3 LYS 64 - HB VAL 66 far 0 26 0 - 6.7-7.6 HD3 LYS 56 - HB3 GLU 33 far 0 40 0 - 7.6-11.1 HD2 LYS 44 - HB VAL 66 far 0 38 0 - 9.0-13.0 HB3 LYS 64 - HB3 GLU 33 far 0 55 0 - 9.6-13.8 HG2 LYS 65 - HB2 LYS 44 far 0 71 0 - 9.9-17.6 Violated in 1 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 3.4-4.2 3.7=100 HG3 LYS 31 + HB3 GLU 33 OK 44 71 70 89 3.6-5.8 4664/3.0=44, 4659/3.0=31...(12) HG3 ARG 45 - HB2 LYS 44 far 0 65 0 - 5.4-8.3 QB ALA 60 - HB VAL 66 far 0 27 0 - 5.7-6.6 HG3 LYS 56 - HB3 GLU 33 far 0 69 0 - 6.9-8.9 QB ALA 60 - HB2 LYS 44 far 0 85 0 - 7.4-9.2 HB3 LYS 68 - HB VAL 66 far 0 38 0 - 7.5-8.2 HD3 LYS 44 - HB VAL 66 far 0 38 0 - 8.8-14.7 HG3 LYS 65 - HB2 LYS 44 far 0 65 0 - 8.8-17.1 HB3 LYS 68 - HB3 GLU 33 far 0 75 0 - 9.5-10.7 Violated in 5 structures by 0.02 A. Peak 2265 from cnoeabs.peaks (2.71, 1.81, 32.30 ppm; 5.48 A): 1 out of 6 assignments used, quality = 1.00: * HE3 LYS 44 + HB2 LYS 44 OK 100 100 100 100 3.5-4.3 4.8=100 HE3 LYS 64 - HB3 GLU 33 far 0 38 0 - 7.6-12.5 HE3 LYS 44 - HB VAL 66 far 0 38 0 - 7.8-13.4 HB3 ASN 90 - HB VAL 66 far 0 38 0 - 9.1-43.2 HE3 LYS 64 - HB2 LYS 44 far 0 60 0 - 9.3-13.7 HB3 ASN 90 - HB2 LYS 44 far 0 100 0 - 9.5-50.8 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 2.1-4.0 702=100, 701/1.8=81...(9) HD21 ASN 63 - HB3 LYS 44 far 0 96 0 - 5.2-13.8 H SER 36 - HB3 LYS 44 far 0 97 0 - 7.8-13.3 Violated in 1 structures by 0.01 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 2.5-2.9 3.0=100 HA ARG 45 - HB3 LYS 44 lone 11 89 80 15 4.0-5.5 2257/1.8=10, ~6020=5 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 HG3 GLU 37 - HB3 LYS 44 far 0 65 0 - 4.8-9.0 HB2 GLU 37 - HB3 LYS 44 far 0 100 0 - 6.3-10.7 HB VAL 66 - HB3 LYS 44 far 0 63 0 - 6.7-11.8 HB2 LYS 65 - HB3 LYS 44 far 0 65 0 - 9.0-15.1 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 2.9-3.0 2.9=100 QB ALA 67 - HB3 LYS 44 far 0 100 0 - 6.6-9.0 HB2 LYS 64 - HB3 LYS 44 far 0 99 0 - 6.7-12.9 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 2.4-2.7 2.9=100 HG2 ARG 45 - HB3 LYS 44 far 0 100 0 - 4.7-8.4 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 2.2-3.4 3.7=75, 2300/2.9=64...(18) HB3 LYS 64 - HB3 LYS 44 far 0 83 0 - 7.3-14.0 HG2 LYS 65 - HB3 LYS 44 far 0 71 0 - 9.7-16.9 Violated in 5 structures by 0.01 A. Peak 2273 from cnoeabs.peaks (1.29, 1.54, 32.30 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 44 + HB3 LYS 44 OK 100 100 100 100 2.0-3.7 3.7=100 HG3 ARG 45 - HB3 LYS 44 far 3 65 5 - 4.2-7.9 QB ALA 60 - HB3 LYS 44 far 0 85 0 - 6.0-8.9 HG3 LYS 65 - HB3 LYS 44 far 0 65 0 - 8.8-16.0 Violated in 3 structures by 0.00 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 2.3-4.5 2319=100, 3.0/2272=90...(16) 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 2.0-4.3 2328/1.8=88, 4.8=87...(17) HE3 LYS 64 - HB3 LYS 44 far 0 60 0 - 7.9-13.7 Violated in 0 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 2.1-4.1 4.7=100 HD21 ASN 63 - HG2 LYS 44 far 5 96 5 - 5.9-16.4 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 2.2-3.2 3.8=100 HA ARG 45 - HG2 LYS 44 far 13 89 15 - 5.0-6.7 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 4 assignments used, quality = 1.00: * HB2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.4-2.7 2.9=100 HG3 GLU 37 - HG2 LYS 44 far 10 65 15 - 5.1-10.8 HB2 GLU 37 - HG2 LYS 44 far 0 100 0 - 8.0-11.2 HB VAL 66 - HG2 LYS 44 far 0 63 0 - 8.6-14.5 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 2.9-3.0 2.9=100 HD3 LYS 64 - HG2 LYS 44 far 0 89 0 - 8.0-17.5 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 - 6.0-9.4 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 2 assignments used, quality = 1.00: * HD2 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LYS 64 - HG2 LYS 44 far 0 83 0 - 8.5-17.0 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 3 assignments used, quality = 1.00: * HD3 LYS 44 + HG2 LYS 44 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 45 - HG2 LYS 44 far 0 65 0 - 5.9-9.3 QB ALA 60 - HG2 LYS 44 far 0 85 0 - 7.5-10.7 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 2.1-3.8 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 2.0-3.9 3.5=100 HE3 LYS 64 - HG2 LYS 44 far 0 60 0 - 9.9-15.2 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 7 assignments used, quality = 1.00: * H LYS 44 + HG3 LYS 44 OK 100 100 100 100 3.1-4.4 704=100, 703/1.8=87...(12) HD21 ASN 63 - HG3 LYS 44 far 5 96 5 - 4.2-16.3 H LYS 17 - HG2 LYS 14 far 4 42 10 - 5.1-10.7 H VAL 20 - HG3 LYS 26 far 0 41 0 - 8.3-11.3 H LYS 17 - HG3 LYS 26 far 0 34 0 - 8.4-13.1 H SER 36 - HG3 LYS 44 far 0 97 0 - 9.0-13.8 H VAL 20 - HG2 LYS 14 far 0 49 0 - 9.7-17.4 Violated in 1 structures by 0.00 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 3.5-3.8 3.8=100 HA THR 13 - HG2 LYS 14 poor 14 72 20 - 4.2-7.8 HA ARG 45 - HG3 LYS 44 far 0 89 0 - 5.7-7.0 HA MET 11 - HG2 LYS 14 far 0 55 0 - 7.5-12.9 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 10 assignments used, quality = 1.00: * HB2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-2.5 2.9=100 HB2 GLU 22 - HG3 LYS 26 poor 16 31 50 - 3.1-5.3 HG LEU 76 - HG3 LYS 26 far 3 59 5 - 4.6-6.8 HG3 GLU 37 - HG3 LYS 44 far 0 65 0 - 4.7-10.3 HB2 GLU 22 - HG2 LYS 14 far 0 38 0 - 5.7-17.7 HB2 GLU 37 - HG3 LYS 44 far 0 100 0 - 7.7-10.7 HB VAL 66 - HG3 LYS 44 far 0 63 0 - 8.0-14.3 HB2 LYS 65 - HG3 LYS 44 far 0 65 0 - 9.2-17.5 HB2 ARG 28 - HG3 LYS 26 far 0 31 0 - 9.3-11.4 HG LEU 76 - HG2 LYS 14 far 0 70 0 - 10.0-23.3 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 7 assignments used, quality = 1.00: * HB3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.4-2.7 2.9=100 HB3 LYS 26 + HG3 LYS 26 OK 39 39 100 100 2.3-3.0 2.9=100 HB2 LEU 85 - HG2 LYS 14 far 0 38 0 - 4.8-22.7 HB3 LEU 87 - HG2 LYS 14 far 0 68 0 - 6.4-24.2 HG3 ARG 27 - HG3 LYS 26 far 0 39 0 - 6.6-7.2 HG LEU 30 - HG3 LYS 26 far 0 61 0 - 7.0-9.5 HD3 LYS 64 - HG3 LYS 44 far 0 89 0 - 8.4-16.6 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 9 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 86 - HG2 LYS 14 poor 11 36 30 - 1.9-18.3 HB3 LEU 12 - HG2 LYS 14 far 0 71 0 - 6.5-10.4 QB ALA 67 - HG3 LYS 44 far 0 100 0 - 7.5-10.4 HB2 LYS 64 - HG3 LYS 44 far 0 99 0 - 7.5-15.1 QB ALA 69 - HG2 LYS 14 far 0 61 0 - 8.6-14.4 HG2 LYS 91 - HG2 LYS 14 far 0 55 0 - 9.5-30.0 QB ALA 89 - HG2 LYS 14 far 0 63 0 - 9.8-25.4 QB ALA 69 - HG3 LYS 26 far 0 51 0 - 9.9-12.1 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 3 assignments used, quality = 1.00: * HD2 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 27 - HG3 LYS 26 far 0 61 0 - 5.8-6.9 HB3 LYS 64 - HG3 LYS 44 far 0 83 0 - 7.0-16.2 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 2.2-2.8 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 3 53 5 - 3.8-14.2 HG3 ARG 45 - HG3 LYS 44 far 0 65 0 - 6.2-10.1 QB ALA 60 - HG3 LYS 44 far 0 85 0 - 7.2-10.7 HG3 LYS 17 - HG3 LYS 26 far 0 44 0 - 8.0-12.6 HG3 LYS 65 - HG3 LYS 44 far 0 65 0 - 9.4-18.3 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 2.1-4.0 3.5=100 HB2 ASP 88 - HG2 LYS 14 far 0 51 0 - 7.4-28.7 HG2 MET 21 - HG3 LYS 26 far 0 49 0 - 7.4-11.6 HG2 MET 21 - HG2 LYS 14 far 0 60 0 - 7.9-16.7 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 3 assignments used, quality = 1.00: * HE3 LYS 44 + HG3 LYS 44 OK 100 100 100 100 2.3-3.9 3.5=100 HE3 LYS 64 - HG3 LYS 44 far 0 60 0 - 8.4-14.2 HB2 ASP 82 - HG2 LYS 14 far 0 40 0 - 8.6-28.5 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 3 assignments used, quality = 1.00: * H LYS 44 + HD2 LYS 44 OK 100 100 100 100 2.7-4.5 705=100, 3.0/2252=95...(14) HD21 ASN 63 - HD2 LYS 44 far 0 96 0 - 6.2-14.5 H SER 36 - HD2 LYS 44 far 0 97 0 - 9.1-14.0 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 2.0-3.6 2252=100, 2253/1.8=80...(21) HA ARG 45 - HD2 LYS 44 far 0 89 0 - 5.3-7.4 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 3.5-4.2 3.7=100 HG3 GLU 37 - HD2 LYS 44 poor 16 65 25 - 4.4-10.4 HB2 GLU 37 - HD2 LYS 44 far 0 100 0 - 6.3-10.7 HB VAL 66 - HD2 LYS 44 far 0 63 0 - 9.0-13.0 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 2.2-3.4 3.7=100 HD3 LYS 64 - HD2 LYS 44 far 0 89 0 - 7.2-16.0 Violated in 0 structures by 0.00 A. Peak 2300 from cnoeabs.peaks (1.37, 1.42, 27.58 ppm; 2.72 A): 1 out of 3 assignments used, quality = 0.96: * HG2 LYS 44 + HD2 LYS 44 OK 96 100 100 96 2.2-2.9 3.0=78, 2.9/2272=35...(13) HB2 LYS 64 - HD2 LYS 44 far 0 99 0 - 6.5-14.3 QB ALA 67 - HD2 LYS 44 far 0 100 0 - 7.7-10.0 Violated in 10 structures by 0.03 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 2.2-3.0 3.0=100 HG2 ARG 45 - HD2 LYS 44 far 5 100 5 - 4.1-10.0 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 - 3.8-9.5 QB ALA 60 - HD2 LYS 44 far 0 85 0 - 5.2-11.0 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 2.2-3.0 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 - 8.3-14.2 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 3.9-4.6 706=100, 705/1.8=99...(13) HD21 ASN 63 - HD3 LYS 44 far 5 96 5 - 5.4-16.3 H LYS 44 - HG3 ARG 45 far 2 47 5 - 5.8-8.4 H SER 36 - HG3 ARG 45 far 0 44 0 - 6.9-10.6 HD21 ASN 63 - HG3 ARG 45 far 0 42 0 - 9.1-13.5 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 4 assignments used, quality = 1.00: * HA LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.1-3.7 2253=100, 2252/1.8=91...(21) HA ARG 45 + HG3 ARG 45 OK 37 37 100 100 2.3-3.8 3.7=100 HA LYS 44 - HG3 ARG 45 far 5 47 10 - 3.3-6.8 HA ARG 45 - HD3 LYS 44 far 0 89 0 - 5.7-7.8 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 10 assignments used, quality = 1.00: * HB2 LYS 44 + HD3 LYS 44 OK 100 100 100 100 3.4-4.2 3.7=100 HG3 GLU 37 - HD3 LYS 44 far 7 65 10 - 4.2-11.8 HB2 LYS 44 - HG3 ARG 45 far 0 47 0 - 5.4-8.3 HB2 GLU 37 - HD3 LYS 44 far 0 100 0 - 5.7-11.6 HB2 LYS 91 - HG3 ARG 45 far 0 31 0 - 5.8-44.0 HG3 GLU 37 - HG3 ARG 45 far 0 25 0 - 5.9-10.5 HB2 GLU 37 - HG3 ARG 45 far 0 47 0 - 6.3-11.0 HB VAL 66 - HG3 ARG 45 far 0 24 0 - 6.8-10.2 HB VAL 66 - HD3 LYS 44 far 0 63 0 - 8.8-14.7 HB2 MET 48 - HG3 ARG 45 far 0 32 0 - 9.8-12.7 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 6 assignments used, quality = 1.00: * HB3 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.0-3.7 3.7=100 HB3 LYS 44 - HG3 ARG 45 far 2 47 5 - 4.2-7.9 HD3 LYS 64 - HD3 LYS 44 far 0 89 0 - 8.4-17.6 HG LEU 34 - HG3 ARG 45 far 0 26 0 - 9.1-12.9 QB ALA 71 - HG3 ARG 45 far 0 32 0 - 9.5-11.2 HD3 LYS 64 - HG3 ARG 45 far 0 37 0 - 9.8-14.0 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 10 assignments used, quality = 1.00: * HG2 LYS 44 + HD3 LYS 44 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 67 - HG3 ARG 45 far 0 47 0 - 4.9-7.7 HG2 LYS 44 - HG3 ARG 45 far 0 47 0 - 5.9-9.3 HG2 LYS 91 - HG3 ARG 45 far 0 35 0 - 7.4-44.9 QB ALA 67 - HD3 LYS 44 far 0 100 0 - 7.5-10.8 HB2 LYS 64 - HD3 LYS 44 far 0 99 0 - 7.7-16.0 HG3 LYS 91 - HG3 ARG 45 far 0 35 0 - 8.2-46.5 QB ALA 89 - HG3 ARG 45 far 0 40 0 - 8.3-39.9 HB2 LYS 64 - HG3 ARG 45 far 0 45 0 - 9.4-13.6 QB ALA 69 - HG3 ARG 45 far 0 39 0 - 9.9-12.5 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 2.2-2.8 3.0=100 HG2 ARG 45 + HG3 ARG 45 OK 46 46 100 100 1.8-1.8 1.8=100 HG2 ARG 45 - HD3 LYS 44 far 0 100 0 - 5.6-9.9 HG3 LYS 44 - HG3 ARG 45 far 0 47 0 - 6.2-10.1 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 3 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 - 3.8-9.5 HB3 LYS 64 - HD3 LYS 44 far 0 83 0 - 9.1-16.9 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 - 6.5-11.1 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 4 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 - 5.2-10.4 HE3 LYS 64 - HD3 LYS 44 far 0 60 0 - 8.6-15.6 HE3 LYS 64 - HG3 ARG 45 far 0 22 0 - 9.4-14.7 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 2.2-5.1 2252/3.0=96, 2253/3.0=94...(17) HA ARG 45 - HE2 LYS 44 far 9 89 10 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 2318 from cnoeabs.peaks (1.81, 2.64, 41.78 ppm; 4.35 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LYS 44 + HE2 LYS 44 OK 100 100 100 100 3.6-4.4 2328/1.8=81, 1.8/2319=75...(18) HG3 GLU 37 - HE2 LYS 44 far 10 65 15 - 4.9-11.2 HB2 GLU 37 - HE2 LYS 44 far 0 100 0 - 7.8-11.7 HB VAL 66 - HE2 LYS 44 far 0 63 0 - 8.6-15.0 HB2 LYS 65 - HE2 LYS 44 far 0 65 0 - 9.4-18.2 Violated in 7 structures by 0.01 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 2.3-4.5 2272/3.0=82, 1.8/2318=80...(16) HD3 LYS 64 - HE2 LYS 44 far 0 89 0 - 7.4-16.8 Violated in 1 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 2.1-3.8 3.5=100 HB2 LYS 64 - HE2 LYS 44 far 0 99 0 - 5.9-15.4 QB ALA 67 - HE2 LYS 44 far 0 100 0 - 7.8-10.9 Violated in 0 structures by 0.00 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 2.1-4.0 3.5=100 HG2 ARG 45 - HE2 LYS 44 far 0 100 0 - 7.0-11.2 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 2.2-3.0 3.0=100 HB3 LYS 64 - HE2 LYS 44 far 0 83 0 - 6.9-16.4 HG2 LYS 65 - HE2 LYS 44 far 0 71 0 - 9.4-19.7 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 QB ALA 60 - HE2 LYS 44 far 0 85 0 - 6.5-11.6 HG3 ARG 45 - HE2 LYS 44 far 0 65 0 - 6.5-11.1 HG3 LYS 65 - HE2 LYS 44 far 0 65 0 - 9.1-18.5 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 - 6.4-14.6 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 6 assignments used, quality = 1.00: * HA LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.2-5.1 2252/3.0=93, 2253/3.0=90...(16) HA ARG 45 - HE3 LYS 44 far 9 89 10 - 4.7-7.9 HA ARG 45 - HE3 LYS 64 far 0 47 0 - 8.2-12.9 HA ILE 35 - HE3 LYS 64 far 0 42 0 - 8.5-11.7 HA ILE 35 - HE3 LYS 44 far 0 81 0 - 9.4-17.8 HA LYS 44 - HE3 LYS 64 far 0 60 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 2328 from cnoeabs.peaks (1.81, 2.71, 41.78 ppm; 4.19 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 3.5-4.3 2318/1.8=72, 1.8/2275=65...(17) HG3 GLU 37 - HE3 LYS 44 poor 13 65 20 - 3.6-10.1 HG3 GLU 37 - HE3 LYS 64 far 3 32 10 - 4.7-9.3 HB2 MET 48 - HE3 LYS 64 far 0 42 0 - 5.4-9.8 HB2 GLU 37 - HE3 LYS 64 far 0 60 0 - 5.6-8.4 HB2 GLU 37 - HE3 LYS 44 far 0 100 0 - 6.4-11.4 HB2 LYS 65 - HE3 LYS 64 far 0 32 0 - 7.3-9.8 HB3 GLU 33 - HE3 LYS 64 far 0 60 0 - 7.6-12.5 HB VAL 66 - HE3 LYS 44 far 0 63 0 - 7.8-13.4 HB2 LYS 65 - HE3 LYS 44 far 0 65 0 - 8.5-16.6 HB VAL 66 - HE3 LYS 64 far 0 31 0 - 9.0-10.7 HB2 LYS 44 - HE3 LYS 64 far 0 60 0 - 9.3-13.7 Violated in 7 structures by 0.01 A. Peak 2329 from cnoeabs.peaks (1.54, 2.71, 41.78 ppm; 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.0-4.3 2272/3.0=61, 1.8/2328=58...(17) HD3 LYS 64 + HE3 LYS 64 OK 47 47 100 100 2.3-3.0 3.0=100 HG LEU 34 - HE3 LYS 64 far 0 34 0 - 5.3-8.1 HD3 LYS 64 - HE3 LYS 44 far 0 89 0 - 6.6-15.3 HB3 LYS 44 - HE3 LYS 64 far 0 60 0 - 7.9-13.7 QB ALA 71 - HE3 LYS 64 far 0 42 0 - 8.6-11.1 HG LEU 34 - HE3 LYS 44 far 0 68 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 2330 from cnoeabs.peaks (1.37, 2.71, 41.78 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HG2 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.0-3.9 3.5=100 HB2 LYS 64 + HE3 LYS 64 OK 56 57 100 98 2.0-4.4 2879/3.0=56, 4.9=39...(21) QB ALA 67 - HE3 LYS 64 far 0 60 0 - 4.8-7.5 HB2 LYS 64 - HE3 LYS 44 far 0 99 0 - 5.6-13.8 HG2 LYS 68 - HE3 LYS 64 far 0 60 0 - 5.7-9.8 QB ALA 67 - HE3 LYS 44 far 0 100 0 - 7.5-10.4 HG2 LYS 44 - HE3 LYS 64 far 0 60 0 - 9.9-15.2 QB ALA 69 - HE3 LYS 64 far 0 50 0 - 9.9-11.8 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 4 assignments used, quality = 1.00: * HG3 LYS 44 + HE3 LYS 44 OK 100 100 100 100 2.3-3.9 3.5=100 HG2 ARG 45 - HE3 LYS 44 far 0 100 0 - 5.6-11.1 HG3 LYS 44 - HE3 LYS 64 far 0 60 0 - 8.4-14.2 HG2 ARG 45 - HE3 LYS 64 far 0 59 0 - 8.7-14.0 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 7 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 27 43 65 97 3.1-5.0 4.9=30, 2844/3.0=28...(22) HB3 LEU 34 - HE3 LYS 64 far 3 60 5 - 2.8-6.7 HG2 LYS 65 - HE3 LYS 64 far 0 35 0 - 6.4-10.9 HB3 LYS 64 - HE3 LYS 44 far 0 83 0 - 6.6-14.7 HD2 LYS 44 - HE3 LYS 64 far 0 60 0 - 8.3-14.2 HG2 LYS 65 - HE3 LYS 44 far 0 71 0 - 8.7-18.2 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 QB ALA 60 - HE3 LYS 44 far 0 85 0 - 5.2-11.0 HG3 ARG 45 - HE3 LYS 44 far 0 65 0 - 5.2-10.4 HG3 LYS 65 - HE3 LYS 64 far 0 32 0 - 5.5-10.9 HB3 LYS 68 - HE3 LYS 64 far 0 60 0 - 7.8-10.8 QB ALA 60 - HE3 LYS 64 far 0 45 0 - 8.5-12.3 HG3 LYS 65 - HE3 LYS 44 far 0 65 0 - 8.5-16.8 HD3 LYS 44 - HE3 LYS 64 far 0 60 0 - 8.6-15.6 HG3 ARG 45 - HE3 LYS 64 far 0 32 0 - 9.4-14.7 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 - 6.4-14.6 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 2 assignments used, quality = 1.00: * HA ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.4-3.9 3.7=100 HA LYS 44 - HG2 ARG 45 far 8 85 10 - 3.2-6.8 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 5 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 - 7.4-10.6 QB ALA 71 - HG2 ARG 45 far 0 97 0 - 8.9-11.6 HD3 LYS 64 - HG2 ARG 45 far 0 92 0 - 9.0-14.5 HG LEU 34 - HG2 ARG 45 far 0 99 0 - 9.6-12.5 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 3 assignments used, quality = 1.00: * HB3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 2.9=100 HD2 LYS 64 - HG2 ARG 45 far 0 100 0 - 9.7-14.8 HB3 LYS 64 - HG2 ARG 45 far 0 95 0 - 9.9-13.7 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 47 99 75 64 2.5-5.3 5369/4840=25...(5) HD3 LYS 44 - HG2 ARG 45 far 0 65 0 - 5.6-9.9 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 5 assignments used, quality = 1.00: HD3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HD2 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 - 7.9-11.3 HE2 LYS 91 - HG2 ARG 45 far 0 97 0 - 8.0-45.6 HE3 LYS 91 - HG2 ARG 45 far 0 97 0 - 8.3-46.6 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 5 assignments used, quality = 1.00: * HD3 ARG 45 + HG2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 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 - 7.9-11.3 HE2 LYS 91 - HG2 ARG 45 far 0 97 0 - 8.0-45.6 HE3 LYS 91 - HG2 ARG 45 far 0 97 0 - 8.3-46.6 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 4 assignments used, quality = 1.00: * HA ARG 45 + HG3 ARG 45 OK 100 100 100 100 2.3-3.8 3.7=100 HA LYS 44 + HD3 LYS 44 OK 35 35 100 100 2.1-3.7 4.8=94, 2252/1.8=84...(21) HA LYS 44 - HG3 ARG 45 far 8 85 10 - 3.3-6.8 HA ARG 45 - HD3 LYS 44 far 0 47 0 - 5.7-7.8 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 8 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 - 4.8-12.0 HB2 ARG 45 - HD3 LYS 44 far 0 47 0 - 6.2-8.2 HG2 GLU 37 - HG3 ARG 45 far 0 99 0 - 7.0-11.1 HD3 LYS 64 - HD3 LYS 44 far 0 39 0 - 8.4-17.6 HG LEU 34 - HG3 ARG 45 far 0 99 0 - 9.1-12.9 QB ALA 71 - HG3 ARG 45 far 0 97 0 - 9.5-11.2 HD3 LYS 64 - HG3 ARG 45 far 0 92 0 - 9.8-14.0 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 4 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 - 5.6-8.5 HD2 LYS 64 - HD3 LYS 44 far 0 47 0 - 8.7-17.5 HB3 LYS 64 - HD3 LYS 44 far 0 41 0 - 9.1-16.9 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 2.2-2.8 3.0=100 HG2 ARG 45 - HD3 LYS 44 far 0 47 0 - 5.6-9.9 HG3 LYS 44 - HG3 ARG 45 far 0 100 0 - 6.2-10.1 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 7 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 2.3-3.0 3.0=100 HD3 ARG 45 - HD3 LYS 44 far 0 47 0 - 6.4-11.4 HE2 LYS 91 - HG3 ARG 45 far 0 97 0 - 7.5-46.8 HD2 ARG 45 - HD3 LYS 44 far 0 47 0 - 7.6-10.7 HE3 LYS 91 - HG3 ARG 45 far 0 97 0 - 8.2-47.8 HB2 TYR 70 - HG3 ARG 45 far 0 60 0 - 8.4-10.7 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 7 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 2.3-3.0 3.0=100 HD3 ARG 45 - HD3 LYS 44 far 0 47 0 - 6.4-11.4 HE2 LYS 91 - HG3 ARG 45 far 0 97 0 - 7.5-46.8 HD2 ARG 45 - HD3 LYS 44 far 0 47 0 - 7.6-10.7 HE3 LYS 91 - HG3 ARG 45 far 0 97 0 - 8.2-47.8 HB2 TYR 70 - HG3 ARG 45 far 0 60 0 - 8.4-10.7 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 4 assignments used, quality = 1.00: * HA ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.1-5.0 4.7=100 HA ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.3-5.1 4.7=100 HA LYS 44 - HD3 ARG 45 far 8 85 10 - 3.5-8.0 HA LYS 44 - HD2 ARG 45 far 4 85 5 - 4.7-7.8 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 7 assignments used, quality = 0.99: HB2 ARG 45 + HD3 ARG 45 OK 91 100 100 91 2.0-4.0 3.6=76, 1.8/2352=36...(5) * HB2 ARG 45 + HD2 ARG 45 OK 91 100 100 91 2.5-4.0 3.6=76, 1.8/2352=36...(5) HG2 GLU 37 - HD2 ARG 45 far 0 99 0 - 8.1-10.8 HG2 GLU 37 - HD3 ARG 45 far 0 99 0 - 8.6-11.0 QB ALA 71 - HD2 ARG 45 far 0 97 0 - 9.1-12.5 QB ALA 71 - HD3 ARG 45 far 0 97 0 - 9.6-12.7 HG LEU 34 - HD2 ARG 45 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2352 from cnoeabs.peaks (1.45, 2.96, 43.10 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.99: * HB3 ARG 45 + HD2 ARG 45 OK 90 100 100 90 2.0-4.2 3.6=74, 1.8/2351=35...(4) HB3 ARG 45 + HD3 ARG 45 OK 90 100 100 90 2.1-3.9 3.6=74, 1.8/2351=35...(4) HD2 LYS 64 - HD2 ARG 45 far 0 100 0 - 9.8-15.9 Violated in 2 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 + HD3 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 * HG2 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 44 - HD3 ARG 45 far 0 100 0 - 6.9-11.3 HG3 LYS 44 - HD2 ARG 45 far 0 100 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 2354 from cnoeabs.peaks (1.32, 2.96, 43.10 ppm; 3.10 A): 3 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 2.3-3.0 3.0=100 QB ALA 60 + HD2 ARG 45 OK 32 99 50 66 2.4-6.1 5367/1.8=21, 5367=21...(6) QB ALA 60 - HD3 ARG 45 poor 16 99 25 65 2.7-6.2 5367=22, 5367/1.8=20...(6) HD3 LYS 44 - HD3 ARG 45 far 0 65 0 - 6.4-11.4 HD3 LYS 44 - HD2 ARG 45 far 0 65 0 - 7.6-10.7 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 4 assignments used, quality = 1.00: HA ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.1-5.0 4.7=100 * HA ARG 45 + HD3 ARG 45 OK 100 100 100 100 2.3-5.1 4.7=100 HA LYS 44 - HD3 ARG 45 far 8 85 10 - 3.5-8.0 HA LYS 44 - HD2 ARG 45 far 4 85 5 - 4.7-7.8 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 7 assignments used, quality = 0.99: * HB2 ARG 45 + HD3 ARG 45 OK 91 100 100 91 2.0-4.0 3.6=76, 1.8/2352=36...(5) HB2 ARG 45 + HD2 ARG 45 OK 91 100 100 91 2.5-4.0 3.6=76, 1.8/2352=36...(5) HG2 GLU 37 - HD2 ARG 45 far 0 99 0 - 8.1-10.8 HG2 GLU 37 - HD3 ARG 45 far 0 99 0 - 8.6-11.0 QB ALA 71 - HD2 ARG 45 far 0 97 0 - 9.1-12.5 QB ALA 71 - HD3 ARG 45 far 0 97 0 - 9.6-12.7 HG LEU 34 - HD2 ARG 45 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2359 from cnoeabs.peaks (1.45, 2.96, 43.10 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.99: HB3 ARG 45 + HD2 ARG 45 OK 90 100 100 90 2.0-4.2 3.6=74, 1.8/2351=35...(4) * HB3 ARG 45 + HD3 ARG 45 OK 90 100 100 90 2.1-3.9 3.6=74, 1.8/2351=35...(4) HD2 LYS 64 - HD2 ARG 45 far 0 100 0 - 9.8-15.9 Violated in 2 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 + HD3 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 45 + HD2 ARG 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 44 - HD3 ARG 45 far 0 100 0 - 6.9-11.3 HG3 LYS 44 - HD2 ARG 45 far 0 100 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 2361 from cnoeabs.peaks (1.32, 2.96, 43.10 ppm; 3.10 A): 3 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 2.3-3.0 3.0=100 QB ALA 60 + HD2 ARG 45 OK 32 99 50 66 2.4-6.1 5367/1.8=21, 5367=21...(6) QB ALA 60 - HD3 ARG 45 poor 16 99 25 65 2.7-6.2 5367=22, 5367/1.8=20...(6) HD3 LYS 44 - HD3 ARG 45 far 0 65 0 - 6.4-11.4 HD3 LYS 44 - HD2 ARG 45 far 0 65 0 - 7.6-10.7 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 2.4-2.6 3.0=100 HB2 ASP 43 - HA PHE 46 far 0 99 0 - 9.1-12.2 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 - 6.8-7.2 HB2 ASP 43 - HA PHE 46 far 0 60 0 - 9.1-12.2 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 3.0-3.2 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 2.4-2.6 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 - 4.5-5.1 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 1 assignment used, quality = 1.00: * QD PHE 46 + HB2 PHE 46 OK 100 100 100 100 2.3-2.3 2.4=100 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 - 9.1-12.7 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 1 assignment used, quality = 1.00: * QD PHE 46 + HB3 PHE 46 OK 100 100 100 100 2.4-2.6 2.4=100 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 3.0-3.2 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 - 7.4-10.2 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 2.4-2.6 2.4=100 HG2 MET 48 - QD PHE 46 far 12 80 15 - 4.9-6.3 HB2 ASP 43 - QD PHE 46 far 0 59 0 - 7.4-10.2 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 - 7.5-8.6 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 - 8.2-8.7 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 4 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 - 6.2-6.5 HG3 GLU 49 - HA VAL 47 far 0 100 0 - 8.2-9.7 HB2 GLU 33 - HA VAL 47 far 0 96 0 - 9.5-11.0 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 4 assignments used, quality = 1.00: * QG2 VAL 47 + HA VAL 47 OK 100 100 100 100 2.3-2.5 3.2=98, 712/3.0=42...(15) QG1 VAL 47 + HA VAL 47 OK 85 85 100 100 2.2-2.4 3.2=98, 201/199=57...(16) QG2 ILE 35 - HA VAL 47 far 0 89 0 - 6.2-7.0 QD2 LEU 73 - HA VAL 47 far 0 100 0 - 9.0-11.9 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 5 assignments used, quality = 1.00: * QG1 VAL 47 + HA VAL 47 OK 100 100 100 100 2.2-2.4 3.2=98, 202/199=57...(17) QG2 VAL 47 + HA VAL 47 OK 85 85 100 100 2.3-2.5 3.2=98, 713/3.0=39...(15) QG2 ILE 35 - HA VAL 47 far 0 100 0 - 6.2-7.0 HG3 LYS 68 - HA VAL 47 far 0 85 0 - 7.0-8.5 QD2 LEU 73 - HA VAL 47 far 0 87 0 - 9.0-11.9 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 2.6-3.0 4.0=100 H GLN 58 - HB VAL 47 far 0 89 0 - 9.0-9.5 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 - 4.2-5.2 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 - 4.2-5.2 HG3 LYS 68 - HB VAL 47 far 0 85 0 - 8.8-10.0 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 2.7-2.9 712=80, 711/2.1=57...(16) H VAL 47 + QG1 VAL 47 OK 56 56 100 99 3.9-4.0 3.9=64, 712/2.1=60...(15) H GLN 58 - QG1 VAL 47 far 0 44 0 - 5.5-6.0 H GLN 58 - QG2 VAL 47 far 0 89 0 - 7.7-8.3 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 = 0.99: * HA VAL 47 + QG2 VAL 47 OK 99 100 100 99 2.3-2.5 3.2=86, 3.0/712=38...(15) HA VAL 47 + QG1 VAL 47 OK 56 56 100 99 2.2-2.4 3.2=86, 199/201=53...(17) 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 HG3 GLU 49 - QG1 VAL 47 far 0 55 0 - 5.5-7.0 QE MET 48 - QG1 VAL 47 far 0 56 0 - 5.9-6.3 QE MET 48 - QG2 VAL 47 far 0 100 0 - 6.8-7.2 HB2 GLU 33 - QG1 VAL 47 far 0 50 0 - 7.3-9.0 HG3 GLU 49 - QG2 VAL 47 far 0 100 0 - 8.0-9.5 HB2 GLU 33 - QG2 VAL 47 far 0 96 0 - 9.1-10.6 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 2.7-2.9 3.9=100 H GLN 58 - QG1 VAL 47 far 0 89 0 - 5.5-6.0 H GLN 58 - QG2 VAL 47 far 0 44 0 - 7.7-8.3 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 2.2-2.4 3.2=100 HA VAL 47 + QG2 VAL 47 OK 56 56 100 100 2.3-2.5 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 HG3 GLU 49 - QG1 VAL 47 far 0 100 0 - 5.5-7.0 QE MET 48 - QG1 VAL 47 far 0 100 0 - 5.9-6.3 QE MET 48 - QG2 VAL 47 far 0 56 0 - 6.8-7.2 HB2 GLU 33 - QG1 VAL 47 far 0 96 0 - 7.3-9.0 HG3 GLU 49 - QG2 VAL 47 far 0 55 0 - 8.0-9.5 HB2 GLU 33 - QG2 VAL 47 far 0 50 0 - 9.1-10.6 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 2.4-3.0 3.0=100 HB3 GLU 33 - HA MET 48 far 0 81 0 - 5.2-6.8 HB2 GLU 37 - HA MET 48 far 0 78 0 - 6.7-8.7 HG3 GLU 37 - HA MET 48 far 0 99 0 - 8.5-10.3 QB ALA 74 - HA MET 48 far 0 87 0 - 8.9-9.6 HB2 LYS 91 - HA MET 48 far 0 100 0 - 9.3-38.9 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 2 assignments used, quality = 1.00: * HB3 MET 48 + HA MET 48 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 74 - HA MET 48 far 0 73 0 - 8.9-9.6 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 3.7-3.9 4.0=100 HB3 PHE 46 - HA MET 48 far 0 81 0 - 6.1-7.4 HB2 TYR 32 - HA MET 48 far 0 90 0 - 7.0-7.5 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 2.9-3.2 4.0=98, 719/3.0=62...(21) Violated in 0 structures by 0.00 A. Peak 2415 from cnoeabs.peaks (1.93, 5.61, 52.17 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * QE MET 48 + HA MET 48 OK 100 100 100 100 3.3-3.6 2445=100, 2447/3.0=75...(21) HB VAL 47 + HA MET 48 OK 100 100 100 100 4.6-4.8 200/3.0=63, 2.1/4849=48...(15) HB2 GLU 33 - HA MET 48 far 0 96 0 - 5.3-6.6 HG3 GLU 49 - HA MET 48 far 0 100 0 - 6.3-6.6 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 2.5-3.8 4.0=100 H MET 48 - HG3 GLU 37 far 0 99 0 - 8.5-11.0 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 2.4-3.0 3.0=100 HA MET 48 - HG3 GLU 37 far 0 99 0 - 8.5-10.3 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 5 assignments used, quality = 1.00: * HB3 MET 48 + HB2 MET 48 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 74 - HB2 MET 48 far 0 73 0 - 7.7-9.4 HB3 LYS 65 - HB2 MET 48 far 0 90 0 - 8.5-10.0 QE MET 11 - HB2 MET 48 far 0 89 0 - 8.6-16.5 HB3 MET 48 - HG3 GLU 37 far 0 99 0 - 9.7-11.9 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 2.3-2.6 3.0=100 HB2 TYR 32 - HB2 MET 48 far 0 90 0 - 5.0-7.0 HB3 PHE 46 - HG3 GLU 37 far 0 78 0 - 5.0-7.7 HB3 PHE 46 - HB2 MET 48 far 0 81 0 - 5.7-7.9 HG2 MET 48 - HG3 GLU 37 far 0 99 0 - 8.2-10.5 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 2.5-3.0 3.0=100 HG3 MET 48 - HG3 GLU 37 far 0 99 0 - 7.1-9.4 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 8 assignments used, quality = 1.00: * QE MET 48 + HB2 MET 48 OK 100 100 100 100 1.9-3.5 2446=100, 2447/1.8=90...(19) HB2 GLU 33 - HB2 MET 48 far 0 96 0 - 5.4-8.5 HB VAL 47 - HB2 MET 48 far 0 100 0 - 6.5-7.0 HG3 GLU 49 - HB2 MET 48 far 0 100 0 - 6.6-7.4 HB VAL 47 - HG3 GLU 37 far 0 99 0 - 6.9-8.8 QE MET 48 - HG3 GLU 37 far 0 99 0 - 7.2-9.2 HG2 PRO 19 - HB2 MET 48 far 0 60 0 - 8.5-11.2 HB VAL 20 - HB2 MET 48 far 0 99 0 - 8.6-9.7 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 2.5-3.7 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 2.5-3.0 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 8 assignments used, quality = 1.00: * HB2 MET 48 + HB3 MET 48 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 33 - HB3 MET 48 far 0 81 0 - 5.9-8.6 QB ALA 74 - HB3 MET 48 far 0 87 0 - 7.6-9.0 HB2 GLU 37 - HB3 MET 48 far 0 78 0 - 8.3-10.5 HB2 LYS 65 - HB3 MET 48 far 0 99 0 - 8.8-10.1 QE MET 11 - HB3 MET 48 far 0 71 0 - 8.9-16.1 HB2 LYS 91 - HB3 MET 48 far 0 100 0 - 9.2-37.0 HG3 GLU 37 - HB3 MET 48 far 0 99 0 - 9.7-11.9 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 2.3-2.5 3.0=100 HB2 TYR 32 - HB3 MET 48 far 0 90 0 - 5.0-7.2 HB3 PHE 46 - HB3 MET 48 far 0 81 0 - 6.2-7.7 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 2.5-3.0 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 1.9-3.3 2447=100, 2446/1.8=86...(18) HB2 GLU 33 - HB3 MET 48 far 0 96 0 - 6.2-8.5 HG3 GLU 49 - HB3 MET 48 far 0 100 0 - 6.4-7.5 HB VAL 47 - HB3 MET 48 far 0 100 0 - 6.4-7.0 HG2 PRO 19 - HB3 MET 48 far 0 60 0 - 8.4-11.2 HB VAL 20 - HB3 MET 48 far 0 99 0 - 8.6-9.6 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 3.7-4.1 718=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 3.7-3.9 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 8 assignments used, quality = 1.00: * HB2 MET 48 + HG2 MET 48 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 LYS 65 - HG2 MET 48 far 0 99 0 - 6.9-7.9 HB2 GLU 37 - HG2 MET 48 far 0 78 0 - 7.2-9.5 HB3 GLU 33 - HG2 MET 48 far 0 81 0 - 7.8-8.9 HG3 GLU 37 - HG2 MET 48 far 0 99 0 - 8.2-10.5 QE MET 11 - HG2 MET 48 far 0 71 0 - 8.7-15.1 QB ALA 74 - HG2 MET 48 far 0 87 0 - 9.4-10.2 HB2 LYS 44 - HG2 MET 48 far 0 81 0 - 10.0-13.8 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 2.3-2.5 3.0=100 HB3 LYS 65 - HG2 MET 48 far 0 90 0 - 7.1-8.0 QE MET 11 - HG2 MET 48 far 0 89 0 - 8.7-15.1 QB ALA 74 - HG2 MET 48 far 0 73 0 - 9.4-10.2 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 - 7.0-7.3 HB2 GLU 33 - HG2 MET 48 far 0 96 0 - 7.8-8.7 HB VAL 20 - HG2 MET 48 far 0 99 0 - 8.5-9.1 HG2 PRO 19 - HG2 MET 48 far 0 60 0 - 8.6-10.8 HG3 GLU 49 - HG2 MET 48 far 0 100 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 2.3-3.0 719=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 2.9-3.2 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 9 assignments used, quality = 1.00: * HB2 MET 48 + HG3 MET 48 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 37 - HG3 MET 48 far 0 78 0 - 5.8-8.1 HG3 GLU 37 - HG3 MET 48 far 0 99 0 - 7.1-9.4 HB3 GLU 33 - HG3 MET 48 far 0 81 0 - 7.7-9.1 HB2 LYS 65 - HG3 MET 48 far 0 99 0 - 7.9-8.8 QE MET 11 - HG3 MET 48 far 0 71 0 - 9.1-16.3 HB2 LYS 44 - HG3 MET 48 far 0 81 0 - 9.2-12.2 QB ALA 74 - HG3 MET 48 far 0 87 0 - 9.4-10.2 HB2 LYS 91 - HG3 MET 48 far 0 100 0 - 9.8-39.5 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 2.5-3.0 3.0=100 HB3 LYS 65 - HG3 MET 48 far 0 90 0 - 8.3-9.1 QE MET 11 - HG3 MET 48 far 0 89 0 - 9.1-16.3 QB ALA 74 - HG3 MET 48 far 0 73 0 - 9.4-10.2 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 4 81 5 - 3.5-4.9 HB2 TYR 32 - HG3 MET 48 far 0 90 0 - 7.4-8.1 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 5 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 - 5.3-5.6 HB2 GLU 33 - HG3 MET 48 far 0 96 0 - 7.7-9.1 HG3 GLU 49 - HG3 MET 48 far 0 100 0 - 8.6-9.1 HG2 PRO 19 - HG3 MET 48 far 0 60 0 - 9.7-11.8 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 4.8-5.2 717/2447=93, 716/2446=89...(12) Violated in 1 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 3.3-3.6 3.0/2447=73, 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 = 0.99: * HB2 MET 48 + QE MET 48 OK 99 100 100 99 1.9-3.5 2422=69, 1.8/2429=58...(19) HB3 GLU 33 - QE MET 48 far 0 81 0 - 4.6-5.4 HB2 LYS 65 - QE MET 48 far 0 99 0 - 6.7-8.3 HB2 GLU 37 - QE MET 48 far 0 78 0 - 6.7-8.5 HG3 GLU 37 - QE MET 48 far 0 99 0 - 7.2-9.2 HB2 LYS 31 - QE MET 48 far 0 99 0 - 8.0-8.8 QB ALA 74 - QE MET 48 far 0 87 0 - 8.7-9.6 QE MET 11 - QE MET 48 far 0 71 0 - 9.0-13.2 HG3 GLU 51 - QE MET 48 far 0 92 0 - 9.6-11.5 Violated in 2 structures by 0.01 A. Peak 2447 from cnoeabs.peaks (1.75, 1.93, 17.04 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.99: * HB3 MET 48 + QE MET 48 OK 99 100 100 99 1.9-3.3 2429=54, 1.8/2422=50...(18) HB3 LYS 65 - QE MET 48 far 0 90 0 - 6.9-8.2 QB ALA 74 - QE MET 48 far 0 73 0 - 8.7-9.6 QE MET 11 - QE MET 48 far 0 89 0 - 9.0-13.2 Violated in 12 structures by 0.09 A. Peak 2448 from cnoeabs.peaks (2.53, 1.93, 17.04 ppm; 2.97 A): 2 out of 3 assignments used, quality = 1.00: * HG2 MET 48 + QE MET 48 OK 99 100 100 99 2.4-2.5 3.3=70, 3.0/2447=45...(22) HB2 TYR 32 + QE MET 48 OK 77 90 90 95 3.4-4.2 1.8/4884=51, 2.5/4925=38...(15) HB3 PHE 46 - QE MET 48 far 0 81 0 - 5.7-7.1 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): 2 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 OK 90 97 100 93 4.4-4.9 210/211=29, 2457/3.0=27...(13) 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 - 6.7-7.2 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 2.4-2.6 3.0=100 HG2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.3-3.2 3.7=80, 3966/211=46...(20) HB2 LEU 34 - HA GLU 49 far 0 76 0 - 8.4-9.2 HG3 GLN 55 - HA GLU 49 far 0 83 0 - 9.9-12.6 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 2.4-2.6 3.0=100 * HG2 GLU 49 + HA GLU 49 OK 100 100 100 100 2.3-3.2 3.7=80, 3966/211=46...(20) HE3 LYS 68 - HA GLU 49 far 0 60 0 - 8.4-9.7 HB2 LEU 34 - HA GLU 49 far 0 81 0 - 8.4-9.2 HG3 GLN 55 - HA GLU 49 far 0 78 0 - 9.9-12.6 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 2.4-3.6 3.7=100 QE MET 48 - HA GLU 49 far 0 100 0 - 5.3-5.9 HB2 GLU 33 - HA GLU 49 far 0 90 0 - 5.4-7.5 HB VAL 47 - HA GLU 49 far 0 100 0 - 7.4-7.7 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 2.6-3.1 3.7=100 H GLU 33 + HB2 GLU 49 OK 85 97 100 88 3.4-4.2 2451/3.0=30, 2463/1.8=28...(10) 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 2.3-3.0 3.0=92, 3966/212=25...(15) HB2 LEU 34 - HB2 GLU 49 far 0 76 0 - 7.1-7.8 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 2.3-3.0 3.0=92, 3966/212=25...(15) HB2 LEU 34 - HB2 GLU 49 far 0 81 0 - 7.1-7.8 HE3 LYS 68 - HB2 GLU 49 far 0 60 0 - 9.6-11.1 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 2.3-3.0 3.0=100 HB2 GLU 33 - HB2 GLU 49 poor 7 90 25 30 3.3-5.3 4653/4963=14...(3) QE MET 48 - HB2 GLU 49 far 0 100 0 - 5.3-6.1 HB VAL 47 - HB2 GLU 49 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2463 from cnoeabs.peaks (9.43, 2.02, 35.84 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB3 GLU 49 OK 100 100 100 100 3.0-3.4 3.7=100 H GLU 33 + HB3 GLU 49 OK 54 97 65 85 4.5-5.2 2457/1.8=33, 2451/3.0=28...(9) 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 2.4-2.6 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 3 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 - 4.6-5.4 HB3 GLU 37 - HB3 GLU 49 far 0 90 0 - 9.9-11.6 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 2.3-3.0 3.0=100 HB2 GLU 33 - HB3 GLU 49 far 0 90 0 - 4.9-6.7 QE MET 48 - HB3 GLU 49 far 0 100 0 - 5.7-6.4 HB VAL 47 - HB3 GLU 49 far 0 100 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 2469 from cnoeabs.peaks (9.43, 2.02, 38.62 ppm; 4.49 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG2 GLU 49 OK 100 100 100 100 4.3-4.9 725/3.0=83, 723/3.0=82...(14) H GLU 33 + HG2 GLU 49 OK 54 97 60 93 4.7-6.5 6062/4949=35...(11) Violated in 7 structures by 0.04 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 2.3-3.2 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 2.3-3.0 3.0=100 HB ILE 35 - HG2 GLU 49 far 0 63 0 - 6.2-8.1 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 - 4.9-8.3 QE MET 48 - HG2 GLU 49 far 0 100 0 - 6.7-7.7 HB VAL 47 - HG2 GLU 49 far 0 100 0 - 7.9-9.5 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 4.2-4.9 5.0=90, 725/3.0=90...(13) H GLU 33 + HG3 GLU 49 OK 37 97 40 96 4.4-6.2 6062/4950=43...(10) 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 2.4-3.6 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 2.3-3.0 3.0=100 HB ILE 35 - HG3 GLU 49 far 0 63 0 - 6.6-8.0 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 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 2.3-3.0 3.0=82, 3965/215=21...(14) HG3 GLN 55 - HG3 GLU 49 far 0 83 0 - 8.0-11.0 HB2 GLN 55 - HG3 GLU 49 far 0 85 0 - 8.4-9.9 HB2 LEU 34 - HG3 GLU 49 far 0 76 0 - 9.2-10.3 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 2.3-3.0 3.0=82, 3965/215=21...(14) HG3 GLN 55 - HG3 GLU 49 far 0 78 0 - 8.0-11.0 HB2 GLN 55 - HG3 GLU 49 far 0 81 0 - 8.4-9.9 HB2 LEU 34 - HG3 GLU 49 far 0 81 0 - 9.2-10.3 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 3 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 - 8.4-9.1 HE ARG 27 - HA VAL 50 far 0 65 0 - 10.0-14.6 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 2 assignments used, quality = 1.00: * HB VAL 50 + HA VAL 50 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 LYS 31 + HA VAL 50 OK 68 71 100 96 4.5-5.2 4.6/6125=53, ~4604=45...(8) 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 - 9.5-10.3 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 3.1-3.4 4.0=100 H ASP 53 - HB VAL 50 far 0 99 0 - 9.1-9.8 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 2.4-2.5 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 - 7.9-8.8 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 1.9-2.1 730=100, 729/2.1=47...(19) H ASP 53 - QG1 VAL 50 far 0 99 0 - 6.8-7.5 HE ARG 27 - QG1 VAL 50 far 0 65 0 - 8.1-11.0 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 6 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 - 6.8-7.4 QB ALA 60 - QG1 VAL 50 far 0 92 0 - 8.4-8.8 HG2 LYS 91 - QG1 VAL 50 far 0 68 0 - 8.7-26.9 HG3 LYS 91 - QG1 VAL 50 far 0 68 0 - 8.9-28.0 HB2 LYS 26 - QG1 VAL 50 far 0 90 0 - 9.0-9.9 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 1.9-2.1 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 3.8-3.9 4.0=100 H ASP 53 - QG2 VAL 50 far 0 99 0 - 5.5-6.2 HE ARG 27 - QG2 VAL 50 far 0 65 0 - 6.5-10.1 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 3 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 - 4.8-5.4 HB2 LYS 26 - QG2 VAL 50 far 0 90 0 - 8.4-9.4 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 1.9-2.1 2.1=100 QD2 LEU 76 - QG2 VAL 50 far 0 85 0 - 5.9-6.6 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 2.3-3.0 3.0=100 HB2 GLU 33 - HA GLU 51 far 0 71 0 - 7.5-9.7 HB2 GLN 58 - HA GLU 51 far 0 99 0 - 9.0-9.4 HB2 LYS 78 - HA GLU 51 far 0 68 0 - 9.4-10.5 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 2.3-3.0 3.0=100 HB3 LYS 31 - HA GLU 51 far 0 89 0 - 5.3-6.0 HB2 LEU 30 - HA GLU 51 far 0 99 0 - 5.5-7.2 HD3 LYS 31 - HA GLU 51 far 0 97 0 - 7.4-8.4 HD2 LYS 31 - HA GLU 51 far 0 96 0 - 8.4-9.4 HB3 ARG 27 - HA GLU 51 far 0 92 0 - 8.5-11.6 HG2 LYS 78 - HA GLU 51 far 0 87 0 - 8.7-11.7 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 6 assignments used, quality = 1.00: HG3 GLU 51 + HA GLU 51 OK 100 100 100 100 2.4-3.5 3.9=69, 1.8/2520=34...(28) * HG2 GLU 51 + HA GLU 51 OK 100 100 100 100 2.1-3.6 3.9=69, 736/3.0=54...(27) HB2 LYS 31 - HA GLU 51 far 0 81 0 - 7.0-7.7 HB3 GLU 33 - HA GLU 51 far 0 99 0 - 7.2-9.8 HD3 LYS 78 - HA GLU 51 far 0 73 0 - 9.7-11.7 HB2 MET 48 - HA GLU 51 far 0 93 0 - 9.8-10.9 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 6 assignments used, quality = 1.00: * HG3 GLU 51 + HA GLU 51 OK 100 100 100 100 2.4-3.5 3.9=69, 1.8/2520=34...(28) HG2 GLU 51 + HA GLU 51 OK 100 100 100 100 2.1-3.6 3.9=69, 737/3.0=54...(27) HB2 LYS 31 - HA GLU 51 far 0 78 0 - 7.0-7.7 HB3 GLU 33 - HA GLU 51 far 0 99 0 - 7.2-9.8 HD3 LYS 78 - HA GLU 51 far 0 71 0 - 9.7-11.7 HB2 MET 48 - HA GLU 51 far 0 92 0 - 9.8-10.9 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 2.4-3.2 734=100, 2513/1.8=68...(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 2.3-3.0 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 HB3 LYS 31 - HB2 GLU 51 lone 6 89 45 15 2.6-5.1 735/734=10, 5019/5021=4 HD3 LYS 31 - HB2 GLU 51 far 0 97 0 - 4.6-7.2 HB2 LEU 30 - HB2 GLU 51 far 0 99 0 - 5.3-8.0 HD2 LYS 31 - HB2 GLU 51 far 0 96 0 - 5.8-8.2 HB3 ARG 27 - HB2 GLU 51 far 0 92 0 - 8.8-13.2 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 5 assignments used, quality = 1.00: * HG2 GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.4-3.0 3.0=97, 736/734=38...(18) HG3 GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.4-3.0 3.0=97, 1.8/2521=33...(19) HB2 LYS 31 - HB2 GLU 51 far 0 81 0 - 4.4-6.8 HB3 GLU 33 - HB2 GLU 51 far 0 99 0 - 5.6-8.5 HB2 MET 48 - HB2 GLU 51 far 0 93 0 - 9.3-12.1 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 5 assignments used, quality = 1.00: HG2 GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.4-3.0 3.0=97, 737/734=38...(18) * HG3 GLU 51 + HB2 GLU 51 OK 100 100 100 100 2.4-3.0 3.0=97, 1.8/2521=33...(19) HB2 LYS 31 - HB2 GLU 51 far 0 78 0 - 4.4-6.8 HB3 GLU 33 - HB2 GLU 51 far 0 99 0 - 5.6-8.5 HB2 MET 48 - HB2 GLU 51 far 0 92 0 - 9.3-12.1 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 2.2-3.2 3.9=92, 734/1.8=91...(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 2.3-3.0 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 3 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 - 6.0-8.4 HB2 GLN 58 - HB3 GLU 51 far 0 99 0 - 9.5-11.3 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 5 assignments used, quality = 1.00: * HG2 GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LYS 31 - HB3 GLU 51 far 0 81 0 - 4.4-6.9 HB3 GLU 33 - HB3 GLU 51 far 0 99 0 - 5.6-8.2 HB2 MET 48 - HB3 GLU 51 far 0 93 0 - 9.4-11.3 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 5 assignments used, quality = 1.00: * HG3 GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 51 + HB3 GLU 51 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 31 - HB3 GLU 51 far 0 78 0 - 4.4-6.9 HB3 GLU 33 - HB3 GLU 51 far 0 99 0 - 5.6-8.2 HB2 MET 48 - HB3 GLU 51 far 0 92 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2519 from cnoeabs.peaks (8.06, 1.81, 36.41 ppm; 3.89 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 51 + HG2 GLU 51 OK 100 100 100 100 4.0-4.6 736=100, 734/3.0=72...(14) H GLU 51 + HG3 GLU 51 OK 95 100 95 100 4.2-4.8 736/1.8=86, 734/3.0=72...(14) Violated in 8 structures by 0.05 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 2.4-3.5 3.9=80, 2505/1.8=38...(28) * HA GLU 51 + HG2 GLU 51 OK 100 100 100 100 2.1-3.6 3.9=80, 3.0/736=58...(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 5 assignments used, quality = 1.00: * HB2 GLU 51 + HG2 GLU 51 OK 99 100 100 99 2.4-3.0 3.0=99 HB2 GLU 51 + HG3 GLU 51 OK 99 100 100 99 2.4-3.0 3.0=99 HB2 GLU 33 - HG3 GLU 51 far 0 71 0 - 7.9-10.6 HB2 GLU 33 - HG2 GLU 51 far 0 71 0 - 8.3-10.9 HB2 GLN 58 - HG3 GLU 51 far 0 99 0 - 9.7-11.7 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 15 assignments used, quality = 1.00: * HB3 GLU 51 + HG2 GLU 51 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 51 + HG3 GLU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 31 - HG2 GLU 51 far 9 89 10 - 3.3-5.9 HB3 LYS 31 - HG3 GLU 51 far 0 89 0 - 4.8-6.2 HD3 LYS 31 - HG2 GLU 51 far 0 97 0 - 5.1-7.6 HB2 LEU 30 - HG2 GLU 51 far 0 99 0 - 5.3-8.6 HB2 LEU 30 - HG3 GLU 51 far 0 99 0 - 6.2-9.0 HD3 LYS 31 - HG3 GLU 51 far 0 97 0 - 6.5-8.2 HD2 LYS 31 - HG2 GLU 51 far 0 96 0 - 6.6-9.0 HD2 LYS 31 - HG3 GLU 51 far 0 96 0 - 7.9-9.6 HB3 ARG 27 - HG2 GLU 51 far 0 92 0 - 8.0-11.1 HB3 ARG 27 - HG3 GLU 51 far 0 92 0 - 8.4-11.5 HG2 ARG 28 - HG2 GLU 51 far 0 76 0 - 9.5-14.2 HG3 ARG 28 - HG2 GLU 51 far 0 81 0 - 9.9-14.1 HG2 LYS 78 - HG3 GLU 51 far 0 87 0 - 9.9-13.4 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; 3.89 A): 2 out of 2 assignments used, quality = 1.00: H GLU 51 + HG2 GLU 51 OK 100 100 100 100 4.0-4.6 737=100, 734/3.0=72...(14) * H GLU 51 + HG3 GLU 51 OK 95 100 95 100 4.2-4.8 736/1.8=86, 734/3.0=72...(14) Violated in 8 structures by 0.05 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 2.4-3.5 3.9=80, 2505/1.8=38...(28) HA GLU 51 + HG2 GLU 51 OK 100 100 100 100 2.1-3.6 3.9=80, 3.0/737=58...(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 5 assignments used, quality = 1.00: * HB2 GLU 51 + HG3 GLU 51 OK 99 100 100 99 2.4-3.0 3.0=99 HB2 GLU 51 + HG2 GLU 51 OK 99 100 100 99 2.4-3.0 3.0=99 HB2 GLU 33 - HG3 GLU 51 far 0 71 0 - 7.9-10.6 HB2 GLU 33 - HG2 GLU 51 far 0 71 0 - 8.3-10.9 HB2 GLN 58 - HG3 GLU 51 far 0 99 0 - 9.7-11.7 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 15 assignments used, quality = 1.00: * HB3 GLU 51 + HG3 GLU 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 51 + HG2 GLU 51 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 31 - HG2 GLU 51 far 9 89 10 - 3.3-5.9 HB3 LYS 31 - HG3 GLU 51 far 0 89 0 - 4.8-6.2 HD3 LYS 31 - HG2 GLU 51 far 0 97 0 - 5.1-7.6 HB2 LEU 30 - HG2 GLU 51 far 0 99 0 - 5.3-8.6 HB2 LEU 30 - HG3 GLU 51 far 0 99 0 - 6.2-9.0 HD3 LYS 31 - HG3 GLU 51 far 0 97 0 - 6.5-8.2 HD2 LYS 31 - HG2 GLU 51 far 0 96 0 - 6.6-9.0 HD2 LYS 31 - HG3 GLU 51 far 0 96 0 - 7.9-9.6 HB3 ARG 27 - HG2 GLU 51 far 0 92 0 - 8.0-11.1 HB3 ARG 27 - HG3 GLU 51 far 0 92 0 - 8.4-11.5 HG2 ARG 28 - HG2 GLU 51 far 0 76 0 - 9.5-14.2 HG3 ARG 28 - HG2 GLU 51 far 0 81 0 - 9.9-14.1 HG2 LYS 78 - HG3 GLU 51 far 0 87 0 - 9.9-13.4 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 2.3-3.0 3.0=100 HG2 GLN 55 - HA VAL 52 far 0 100 0 - 5.4-7.9 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 2.3-2.6 3.2=73, 230/228=50...(15) QG2 VAL 52 + HA VAL 52 OK 96 100 100 97 2.2-3.2 3.2=73, 2.1/2542=31...(17) 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 2.2-3.2 3.2=73, 2.1/2542=31...(17) QG1 VAL 52 + HA VAL 52 OK 97 100 100 97 2.3-2.6 3.2=73, 231/228=50...(16) QD2 LEU 23 - HA VAL 52 far 0 68 0 - 4.7-5.7 Violated in 0 structures by 0.00 A. Peak 2536 from cnoeabs.peaks (9.38, 2.16, 33.84 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: * H VAL 52 + HB VAL 52 OK 100 100 100 100 2.5-3.5 4.0=100 H VAL 52 + HG2 GLN 55 OK 39 98 45 88 4.0-6.1 6133/754=64, 5233/4.7=28...(7) 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 2.3-3.0 3.0=100 HA VAL 52 - HG2 GLN 55 far 0 98 0 - 5.4-7.9 HA LYS 78 - HG2 GLN 55 far 0 87 0 - 7.4-9.8 HA LYS 78 - HB VAL 52 far 0 92 0 - 9.0-11.8 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 QG2 VAL 52 - HG2 GLN 55 far 10 97 10 - 3.2-7.2 QG1 VAL 52 - HG2 GLN 55 far 0 98 0 - 3.9-6.0 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 QG2 VAL 52 - HG2 GLN 55 far 10 98 10 - 3.2-7.2 QD2 LEU 23 - HB VAL 52 lone 3 68 40 12 3.2-4.5 4480/5118=9, ~1618=2 QG1 VAL 52 - HG2 GLN 55 far 0 97 0 - 3.9-6.0 QD2 LEU 23 - HG2 GLN 55 far 0 63 0 - 7.0-9.4 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 3.7-3.8 4.0=72, 740/2.1=68...(13) H VAL 52 + QG2 VAL 52 OK 97 98 100 100 1.9-2.9 4.0=72, 740/2.1=68...(20) 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 4 assignments used, quality = 1.00: * HA VAL 52 + QG1 VAL 52 OK 97 100 100 97 2.3-2.6 3.2=73, 228/230=50...(16) HA VAL 52 + QG2 VAL 52 OK 94 98 100 97 2.2-3.2 3.2=73, 2534/2.1=30...(17) HA LYS 78 - QG2 VAL 52 far 0 87 0 - 7.6-9.3 HA LYS 78 - QG1 VAL 52 far 0 92 0 - 8.0-8.8 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 - QG2 VAL 52 far 10 97 10 - 3.2-7.2 HG2 GLN 55 - QG1 VAL 52 far 0 100 0 - 3.9-6.0 HB3 MET 21 - QG2 VAL 52 far 0 91 0 - 9.9-11.9 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 1.9-2.9 4.0=72, 740/2.1=68...(20) H VAL 52 + QG1 VAL 52 OK 97 98 100 99 3.7-3.8 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 4 assignments used, quality = 1.00: * HA VAL 52 + QG2 VAL 52 OK 97 100 100 97 2.2-3.2 3.2=73, 2534/2.1=30...(18) HA VAL 52 + QG1 VAL 52 OK 95 98 100 97 2.3-2.6 3.2=73, 228/231=50...(16) HA LYS 78 - QG2 VAL 52 far 0 92 0 - 7.6-9.3 HA LYS 78 - QG1 VAL 52 far 0 87 0 - 8.0-8.8 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 - QG2 VAL 52 far 10 100 10 - 3.2-7.2 HG2 GLN 55 - QG1 VAL 52 far 0 97 0 - 3.9-6.0 HB3 MET 21 - QG2 VAL 52 far 0 96 0 - 9.9-11.9 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 6 assignments used, quality = 1.00: * H ASP 53 + HA ASP 53 OK 100 100 100 100 2.3-2.3 744=100, 985/233=38...(8) H ASP 53 - HA LEU 30 far 9 86 10 - 3.7-4.5 HE ARG 27 - HA ASP 53 far 0 85 0 - 3.9-6.8 HE ARG 27 - HA LEU 30 far 0 67 0 - 4.5-9.7 H VAL 50 - HA LEU 30 far 0 83 0 - 8.1-8.5 HE ARG 27 - HA LEU 85 far 0 59 0 - 9.2-23.2 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 8 assignments used, quality = 1.00: * HB2 ASP 53 + HA ASP 53 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 14 - HA LEU 85 far 3 64 5 - 3.9-22.8 HE2 LYS 14 - HA LEU 87 far 0 73 0 - 4.7-22.7 HE3 LYS 14 - HA LEU 85 far 0 68 0 - 5.0-22.7 HE3 LYS 14 - HA LEU 87 far 0 77 0 - 6.3-24.3 HB2 ASP 53 - HA LEU 30 far 0 86 0 - 6.5-8.2 HB3 PHE 80 - HA LEU 85 far 0 68 0 - 8.5-15.2 HB2 ASN 24 - HA LEU 30 far 0 54 0 - 8.7-9.5 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 5 assignments used, quality = 1.00: * HB3 ASP 53 + HA ASP 53 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ASP 53 - HA LEU 30 far 0 86 0 - 6.6-8.5 HE3 LYS 56 - HA ASP 53 far 0 60 0 - 7.4-11.3 HE3 LYS 56 - HA LEU 30 far 0 45 0 - 7.7-11.7 HB3 PHE 57 - HA LEU 30 far 0 63 0 - 8.3-9.5 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 3 assignments used, quality = 1.00: * H ASP 53 + HB2 ASP 53 OK 100 100 100 100 3.0-4.0 4.1=100 HE ARG 27 + HB2 ASP 53 OK 38 85 95 47 2.3-6.2 6004/5125=24...(3) HE ARG 27 - HB2 ASN 24 far 0 45 0 - 9.4-12.5 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 2.4-3.0 3.0=100 HA LEU 30 - HB2 ASP 53 far 0 96 0 - 6.5-8.2 HA LEU 30 - HB2 ASN 24 far 0 54 0 - 8.7-9.5 HA LYS 78 - HB2 ASP 53 far 0 85 0 - 8.9-11.7 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 - 7.6-11.5 HB3 PHE 57 - HB2 ASP 53 far 0 81 0 - 8.5-11.5 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 2.9-4.1 4.1=100 HE ARG 27 + HB3 ASP 53 OK 38 85 95 48 3.2-6.0 6004/5141=25...(3) 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 2.5-3.0 3.0=100 HA LEU 30 - HB3 ASP 53 far 0 96 0 - 6.6-8.5 HA LYS 78 - HB3 ASP 53 far 0 85 0 - 9.3-11.2 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 2 assignments used, quality = 1.00: * HB2 ASP 53 + HB3 ASP 53 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 80 - HB3 ASP 53 far 0 95 0 - 9.2-11.5 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 2.3-2.4 3.0=100 H PHE 57 - HA2 GLY 54 far 0 90 0 - 8.1-9.0 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 2.9-2.9 3.0=100 H PHE 57 - HA3 GLY 54 far 0 90 0 - 8.9-9.8 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 - 4.2-6.7 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 5 assignments used, quality = 1.00: * HB2 GLN 55 + HA GLN 55 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 55 + HA GLN 55 OK 98 100 100 98 2.3-4.0 2602=58, 1.8/2573=50...(15) HA ALA 75 - HA GLN 55 far 0 92 0 - 7.4-8.6 HG2 GLU 49 - HA GLN 55 far 0 81 0 - 7.5-8.7 HB3 GLU 49 - HA GLN 55 far 0 85 0 - 10.0-10.7 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 2.4-2.9 3.0=100 QB ALA 74 - HA GLN 55 far 0 68 0 - 8.1-9.4 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 2.7-3.8 3.8=100 HB VAL 52 - HA GLN 55 far 0 100 0 - 5.8-8.1 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 5 assignments used, quality = 1.00: HB2 GLN 55 + HA GLN 55 OK 100 100 100 100 2.2-3.0 3.0=100 * HG3 GLN 55 + HA GLN 55 OK 98 100 100 98 2.3-4.0 2602=58, 1.8/2573=50...(15) HA ALA 75 - HA GLN 55 far 0 93 0 - 7.4-8.6 HG2 GLU 49 - HA GLN 55 far 0 78 0 - 7.5-8.7 HB3 GLU 49 - HA GLN 55 far 0 83 0 - 10.0-10.7 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 2.3-3.7 3.9=93, 753/1.8=88...(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 2.2-3.0 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 HB2 LYS 17 - HB2 MET 21 far 0 21 0 - 5.3-9.0 QB ALA 74 - HB2 GLN 55 far 0 68 0 - 7.3-9.2 HB2 ARG 27 - HB2 GLN 55 far 0 68 0 - 7.7-11.8 QE MET 11 - HB2 MET 21 far 0 30 0 - 8.3-15.0 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 2.5-3.0 2.9=100 HB3 MET 21 + HB2 MET 21 OK 33 33 100 100 1.8-1.8 1.8=100 HB VAL 52 + HB2 GLN 55 OK 27 100 45 60 3.2-8.6 6089/5187=18...(8) 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 3.3-4.6 4.5=100 QD TYR 32 - HB2 MET 21 far 0 27 0 - 8.8-10.2 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 2.1-4.4 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 3.1-3.6 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 2.4-2.9 3.0=100 HA TYR 70 - HB3 LYS 65 far 0 70 0 - 9.7-10.9 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...(12) HA ALA 75 - HB3 GLN 55 far 0 92 0 - 5.0-7.0 QE MET 21 - HB3 LYS 65 far 0 72 0 - 6.3-7.6 HG2 GLU 49 - HB3 GLN 55 far 0 81 0 - 7.7-8.6 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 3 assignments used, quality = 1.00: * HG2 GLN 55 + HB3 GLN 55 OK 100 100 100 100 2.3-3.0 2.9=100 HB VAL 52 - HB3 GLN 55 far 5 100 5 - 4.5-8.0 HB3 MET 21 - HB3 LYS 65 far 0 78 0 - 8.6-11.3 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...(12) HA ALA 75 - HB3 GLN 55 far 0 93 0 - 5.0-7.0 QE MET 21 - HB3 LYS 65 far 0 74 0 - 6.3-7.6 HG2 GLU 49 - HB3 GLN 55 far 0 78 0 - 7.7-8.6 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 - 8.0-9.6 QD TYR 32 - HB3 LYS 65 far 0 66 0 - 8.4-9.3 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 3.3-4.5 4.5=100 H ALA 69 + HB3 LYS 65 OK 65 78 95 88 5.1-6.1 1056/3.0=72, 5477/303=34...(4) H ASN 63 - HB3 LYS 65 far 0 79 0 - 6.2-8.0 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 1.9-4.2 754=100, 2601/1.8=73...(16) H GLN 55 + HB VAL 52 OK 57 98 60 98 4.1-6.3 6133/740=57, 5168/2.1=38...(10) 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 2.7-3.8 3.8=100 HA GLN 55 - HB VAL 52 far 0 98 0 - 5.8-8.1 HA ARG 28 - HB VAL 52 far 0 92 0 - 6.5-9.9 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 9 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 2.5-3.0 2.9=64, 3.0/2573=24...(14) HB2 GLN 55 - HB VAL 52 far 5 98 5 - 3.2-8.6 HG3 GLN 55 - HB VAL 52 far 0 98 0 - 3.7-8.5 HA ALA 75 - HB VAL 52 far 0 87 0 - 4.4-7.1 HB2 LEU 23 - HB VAL 52 far 0 76 0 - 5.7-8.1 HA ALA 75 - HG2 GLN 55 far 0 92 0 - 6.0-8.3 HG2 GLU 49 - HB VAL 52 far 0 76 0 - 8.2-10.2 HG2 GLU 49 - HG2 GLN 55 far 0 81 0 - 9.2-11.0 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 7 assignments used, quality = 1.00: * HB3 GLN 55 + HG2 GLN 55 OK 100 100 100 100 2.3-3.0 2.9=100 HB2 ARG 27 - HB VAL 52 poor 16 63 25 - 3.9-5.9 HB3 GLN 55 - HB VAL 52 far 0 98 0 - 4.5-8.0 QB ALA 74 - HB VAL 52 far 0 63 0 - 6.7-8.7 QB ALA 74 - HG2 GLN 55 far 0 68 0 - 7.6-10.0 HB2 ARG 27 - HG2 GLN 55 far 0 68 0 - 7.8-10.5 HB3 ARG 28 - HB VAL 52 far 0 84 0 - 8.5-11.7 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 10 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 2.5-3.0 2.9=64, 3.0/2573=24...(14) HB2 GLN 55 - HB VAL 52 far 5 98 5 - 3.2-8.6 HG3 GLN 55 - HB VAL 52 far 0 98 0 - 3.7-8.5 HA ALA 75 - HB VAL 52 far 0 89 0 - 4.4-7.1 HB2 LEU 23 - HB VAL 52 far 0 73 0 - 5.7-8.1 HA ALA 75 - HG2 GLN 55 far 0 93 0 - 6.0-8.3 HG2 GLU 49 - HB VAL 52 far 0 73 0 - 8.2-10.2 HG2 GLU 49 - HG2 GLN 55 far 0 78 0 - 9.2-11.0 HG2 GLU 22 - HB VAL 52 far 0 56 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2599 from cnoeabs.peaks (6.80, 2.17, 33.96 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: * HE21 GLN 55 + HG2 GLN 55 OK 100 100 100 100 3.4-3.6 3.5=100 HE21 GLN 55 - HB VAL 52 far 10 98 10 - 4.8-9.5 QD TYR 32 - HB VAL 52 far 0 73 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 2600 from cnoeabs.peaks (7.54, 2.17, 33.96 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HE22 GLN 55 + HG2 GLN 55 OK 100 100 100 100 2.1-2.6 3.5=100 HE22 GLN 55 - HB VAL 52 far 10 98 10 - 3.9-8.5 Violated in 0 structures by 0.00 A. Peak 2601 from cnoeabs.peaks (8.02, 2.04, 33.96 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H GLN 55 + HG3 GLN 55 OK 100 100 100 100 2.0-4.1 754/1.8=90, 753/2.9=73...(13) Violated in 7 structures by 0.02 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 2.3-4.0 3.8=95, 2573/1.8=72...(15) Violated in 4 structures by 0.02 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 - 7.0-9.9 HB2 ARG 27 - HG3 GLN 55 far 0 68 0 - 7.9-11.3 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 - 3.7-8.5 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 3.6-4.1 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 2.6-3.6 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 - 7.1-9.6 H LEU 79 - HA LYS 56 far 0 98 0 - 8.9-10.2 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 5 assignments used, quality = 1.00: * HB2 LYS 56 + HA LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 71 - HA LYS 56 far 0 85 0 - 5.8-6.4 HG LEU 79 - HA LYS 56 far 0 68 0 - 7.4-8.8 QB ALA 72 - HA LYS 56 far 0 99 0 - 7.6-8.9 HG3 ARG 27 - HA LYS 56 far 0 89 0 - 9.4-11.2 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 2 assignments used, quality = 1.00: * HB3 LYS 56 + HA LYS 56 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 LYS 56 + HA LYS 56 OK 74 92 80 100 3.3-4.8 2671/3.0=71, 1.8/2615=59...(32) 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 2.5-3.6 4.0=80, 762/3.0=58...(29) 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 4 assignments used, quality = 1.00: * HG3 LYS 56 + HA LYS 56 OK 100 100 100 100 2.4-4.2 4.0=100 HG3 LYS 31 - HA LYS 56 far 0 83 0 - 7.2-9.1 HB2 LEU 79 - HA LYS 56 far 0 63 0 - 9.5-11.0 HB3 LEU 23 - HA LYS 56 far 0 83 0 - 9.7-11.7 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 4 assignments used, quality = 1.00: * HD2 LYS 56 + HA LYS 56 OK 100 100 100 100 2.4-4.3 2625/3.0=84, 2635/3.0=82...(32) QB ALA 71 - HA LYS 56 far 0 96 0 - 5.8-6.4 HG LEU 30 - HA LYS 56 far 0 99 0 - 9.0-10.3 HG3 ARG 27 - HA LYS 56 far 0 93 0 - 9.4-11.2 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 = 0.98: HB3 LYS 56 + HA LYS 56 OK 92 92 100 100 2.4-2.6 3.0=100 * HD3 LYS 56 + HA LYS 56 OK 80 100 80 100 3.3-4.8 2671/3.0=77, 1.8/2615=59...(32) HG2 LYS 31 - HA LYS 56 far 0 92 0 - 6.8-9.1 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 2.3-3.2 760=100, 2629/1.8=65...(17) HE21 GLN 58 - HB2 LYS 56 far 0 97 0 - 5.8-8.7 Violated in 0 structures by 0.00 A. Peak 2620 from cnoeabs.peaks (4.66, 1.50, 34.15 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 56 + HB2 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 57 + HB2 LYS 56 OK 73 98 75 99 4.5-5.7 ~250=43, ~254=42...(29) HA GLU 33 - HB2 LYS 56 far 0 60 0 - 9.1-12.2 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 2 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 2.5-3.1 2671=92, 1.8/2625=61...(26) 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 2.6-3.0 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 2.3-3.0 2.9=100 HG3 LYS 31 - HB2 LYS 56 far 0 83 0 - 6.3-11.2 Violated in 0 structures by 0.00 A. Peak 2625 from cnoeabs.peaks (1.53, 1.50, 34.15 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 56 + HB2 LYS 56 OK 100 100 100 100 2.2-3.3 1.8/2671=80, 3.4=70...(26) QB ALA 71 - HB2 LYS 56 far 0 96 0 - 6.6-7.7 HG LEU 30 - HB2 LYS 56 far 0 99 0 - 9.9-13.3 Violated in 8 structures by 0.11 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 2.5-3.1 2671=100, 1.8/2625=67...(26) 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 - 6.0-11.1 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 4.0-4.7 4.8=100 HE3 LYS 56 + HB2 LYS 56 OK 100 100 100 100 4.1-4.9 4.8=100 HB3 PHE 57 - HB2 LYS 56 far 0 96 0 - 6.2-6.7 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 4.1-4.9 4.8=100 HE2 LYS 56 + HB2 LYS 56 OK 100 100 100 100 4.0-4.7 4.8=100 HB3 PHE 57 - HB2 LYS 56 far 0 99 0 - 6.2-6.7 HB3 ASP 53 - HB2 LYS 56 far 0 60 0 - 9.0-10.9 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 3.6-3.7 760/1.8=93, 4.0=85...(17) HE21 GLN 58 - HB3 LYS 56 far 0 97 0 - 4.8-7.9 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 2.4-2.6 3.0=100 HA PHE 57 + HB3 LYS 56 OK 97 98 100 99 4.3-4.7 2.9/250=64, 2620/1.8=31...(26) HA GLU 33 - HB3 LYS 56 far 0 60 0 - 8.7-10.6 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 4 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 - 5.4-6.5 QB ALA 72 - HB3 LYS 56 far 0 99 0 - 8.2-10.0 HG LEU 79 - HB3 LYS 56 far 0 68 0 - 9.8-10.8 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 2.2-2.7 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 2.2-2.7 2.9=100 HG3 LYS 31 - HB3 LYS 56 far 0 83 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 2635 from cnoeabs.peaks (1.53, 1.38, 34.15 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HD2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 3.4-3.7 3.4=79, 2625/1.8=73...(27) QB ALA 71 - HB3 LYS 56 far 0 96 0 - 5.4-6.5 Violated in 20 structures by 0.43 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 4.4-5.4 4.8=100 HE3 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.5-5.5 4.8=100 HB3 PHE 57 + HB3 LYS 56 OK 95 96 100 99 5.2-5.9 256/250=89, 3.0/2630=44...(10) 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 4 assignments used, quality = 1.00: * HE3 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.5-5.5 4.8=100 HE2 LYS 56 + HB3 LYS 56 OK 100 100 100 100 4.4-5.4 4.8=100 HB3 PHE 57 + HB3 LYS 56 OK 98 99 100 99 5.2-5.9 256/250=91, 3.0/2630=46...(10) HB3 ASP 53 - HB3 LYS 56 far 0 60 0 - 10.0-11.3 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 2.0-4.2 762=100, 763/1.8=90...(16) HE21 GLN 58 - HG2 LYS 56 far 0 97 0 - 5.9-10.6 Violated in 7 structures by 0.03 A. Peak 2640 from cnoeabs.peaks (4.66, 1.07, 25.28 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: * HA LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.5-3.6 2613=100, 3.0/762=65...(29) HA PHE 57 + HG2 LYS 56 OK 24 98 25 96 4.5-6.7 2.9/251=48, 2630/2.9=29...(19) HA GLU 33 - HG2 LYS 56 far 0 60 0 - 8.9-11.7 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 2.6-3.0 2.9=100 QB ALA 71 - HG2 LYS 56 far 0 85 0 - 7.1-8.1 HG LEU 79 - HG2 LYS 56 far 0 68 0 - 9.9-11.6 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 2 assignments used, quality = 1.00: * HB3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.2-2.7 2.9=100 HD3 LYS 56 + HG2 LYS 56 OK 92 92 100 100 2.3-3.0 3.0=100 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 - 6.6-10.9 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 2.4-3.0 3.0=100 QB ALA 71 - HG2 LYS 56 far 0 96 0 - 7.1-8.1 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 2.3-3.0 3.0=100 HB3 LYS 56 + HG2 LYS 56 OK 92 92 100 100 2.2-2.7 2.9=100 HG2 LYS 31 - HG2 LYS 56 far 0 92 0 - 5.5-10.8 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 2.1-3.8 3.6=100 HE3 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.4-3.9 3.6=100 HB3 PHE 57 - HG2 LYS 56 far 0 96 0 - 6.6-7.7 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 2.4-3.9 3.6=100 HE2 LYS 56 + HG2 LYS 56 OK 100 100 100 100 2.1-3.8 3.6=100 HB3 PHE 57 - HG2 LYS 56 far 0 99 0 - 6.6-7.7 HB3 ASP 53 - HG2 LYS 56 far 0 60 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 2649 from cnoeabs.peaks (8.20, 1.28, 25.28 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 56 + HG3 LYS 56 OK 100 100 100 100 3.1-3.9 763=100, 762/1.8=80...(17) H GLU 22 - HG3 LYS 17 far 3 29 10 - 3.5-7.9 HE21 GLN 58 - HG3 LYS 56 far 0 97 0 - 4.9-9.6 H GLU 22 - HG3 LYS 65 far 0 48 0 - 9.8-14.1 Violated in 4 structures by 0.01 A. Peak 2650 from cnoeabs.peaks (4.66, 1.28, 25.28 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.4-4.2 4.0=100 HA PHE 57 - HG3 LYS 56 far 0 98 0 - 5.3-6.9 HA GLU 33 - HG3 LYS 56 far 0 60 0 - 9.3-11.1 Violated in 5 structures by 0.01 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 2.3-3.0 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 - 4.2-9.4 QB ALA 71 - HG3 LYS 56 far 0 85 0 - 6.9-8.4 QB ALA 72 - HG3 LYS 17 far 0 56 0 - 7.9-11.4 QB ALA 72 - HG3 LYS 65 far 0 86 0 - 7.9-10.6 QB ALA 71 - HG3 LYS 65 far 0 71 0 - 9.1-10.6 QB ALA 72 - HG3 LYS 56 far 0 99 0 - 9.6-11.6 HG LEU 79 - HG3 LYS 56 far 0 68 0 - 9.6-12.1 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 10 assignments used, quality = 1.00: * HB3 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.2-2.7 2.9=100 HD3 LYS 56 + HG3 LYS 56 OK 92 92 100 100 2.3-3.0 3.0=100 HB2 LYS 64 - HG3 LYS 65 poor 15 76 20 - 3.5-7.1 QB ALA 69 - HG3 LYS 65 far 0 87 0 - 4.1-7.2 HB3 LEU 12 - HG3 LYS 17 far 0 59 0 - 5.8-9.3 QB ALA 67 - HG3 LYS 65 far 0 87 0 - 6.2-7.8 HG2 LYS 68 - HG3 LYS 65 far 0 84 0 - 6.5-9.1 QB ALA 69 - HG3 LYS 17 far 0 57 0 - 7.8-10.6 QB ALA 89 - HG3 LYS 65 far 0 64 0 - 9.2-37.0 HB3 LEU 12 - HG3 LYS 65 far 0 89 0 - 9.6-16.7 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 3 55 5 - 2.4-5.4 QD2 LEU 34 - HG3 LYS 65 far 0 87 0 - 8.5-11.7 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 7 assignments used, quality = 1.00: * HD2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.5-3.0 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 - 4.2-9.4 QB ALA 71 - HG3 LYS 56 far 0 96 0 - 6.9-8.4 HB3 LYS 44 - HG3 LYS 65 far 0 85 0 - 8.8-16.0 QB ALA 71 - HG3 LYS 65 far 0 82 0 - 9.1-10.6 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 98 100 100 98 2.3-3.0 3.0=77, 2671/2.9=45...(21) HB3 LYS 56 + HG3 LYS 56 OK 90 92 100 98 2.2-2.7 2.9=78, 2635/3.0=33...(25) QB ALA 69 - HG3 LYS 65 far 0 86 0 - 4.1-7.2 HG2 LYS 31 - HG3 LYS 56 far 0 92 0 - 5.6-10.0 HB3 LEU 12 - HG3 LYS 17 far 0 47 0 - 5.8-9.3 QB ALA 67 - HG3 LYS 65 far 0 64 0 - 6.2-7.8 HG2 LYS 68 - HG3 LYS 65 far 0 58 0 - 6.5-9.1 QB ALA 69 - HG3 LYS 17 far 0 56 0 - 7.8-10.6 HB3 LEU 34 - HG3 LYS 65 far 0 48 0 - 9.4-12.7 HB3 LEU 12 - HG3 LYS 65 far 0 74 0 - 9.6-16.7 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 3 assignments used, quality = 1.00: * HE2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.1-3.7 3.6=100 HE3 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.3-3.9 3.6=100 HB3 PHE 57 - HG3 LYS 56 far 0 96 0 - 6.6-8.0 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 2.3-3.9 3.6=100 HE2 LYS 56 + HG3 LYS 56 OK 100 100 100 100 2.1-3.7 3.6=100 HB3 PHE 57 - HG3 LYS 56 far 0 99 0 - 6.6-8.0 HB3 ASP 53 - HG3 LYS 56 far 0 60 0 - 8.8-11.6 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 4 assignments used, quality = 1.00: * H LYS 56 + HD2 LYS 56 OK 100 100 100 100 1.9-3.4 764=100, 760/2625=94...(20) H GLU 22 - HD2 LYS 17 poor 17 38 45 - 4.3-7.1 H GLU 22 - HD3 LYS 17 poor 17 38 75 60 3.7-6.8 ~6122=25, 4.0/5220=24...(7) HE21 GLN 58 - HD2 LYS 56 far 0 97 0 - 7.1-10.9 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 3 assignments used, quality = 1.00: * HA LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.4-4.3 2615=100, 3.0/2625=94...(33) HA PHE 57 - HD2 LYS 56 far 0 98 0 - 6.3-7.3 HA GLU 33 - HD2 LYS 56 far 0 60 0 - 10.0-12.7 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 9 assignments used, quality = 0.98: 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 67 100 70 96 2.2-3.3 2671/1.8=54, 2625=49...(21) QB ALA 71 - HD2 LYS 56 far 0 85 0 - 7.9-9.3 QB ALA 72 - HD3 LYS 17 far 0 72 0 - 8.1-10.7 QB ALA 72 - HD2 LYS 17 far 0 72 0 - 8.7-10.8 HB3 LYS 26 - HD3 LYS 17 far 0 61 0 - 9.0-13.4 HG LEU 79 - HD2 LYS 56 far 0 68 0 - 9.3-11.5 HB3 LYS 26 - HD2 LYS 17 far 0 61 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2662 from cnoeabs.peaks (1.38, 1.53, 28.78 ppm; 2.62 A): 2 out of 6 assignments used, quality = 0.95: HD3 LYS 56 + HD2 LYS 56 OK 92 92 100 100 1.8-1.8 1.8=100 * HB3 LYS 56 + HD2 LYS 56 OK 34 100 35 98 3.4-3.7 2635=56, 1.8/2625=51...(25) HB3 LEU 12 - HD3 LYS 17 far 0 76 0 - 5.6-10.7 HB3 LEU 12 - HD2 LYS 17 far 0 76 0 - 6.9-10.6 QB ALA 69 - HD3 LYS 17 far 0 73 0 - 8.1-11.0 QB ALA 69 - HD2 LYS 17 far 0 73 0 - 8.9-11.0 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 2.4-3.0 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 2.5-3.0 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 - 7.3-11.4 HB3 LEU 23 - HD3 LYS 17 far 0 56 0 - 7.8-11.6 HB2 LYS 26 - HD3 LYS 17 far 0 38 0 - 8.9-14.8 HB3 LEU 23 - HD2 LYS 17 far 0 56 0 - 9.0-12.0 HB2 LYS 26 - HD2 LYS 17 far 0 38 0 - 9.6-14.4 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 - 3.4-3.7 HB3 LEU 12 - HD3 LYS 17 far 0 61 0 - 5.6-10.7 HG2 LYS 31 - HD2 LYS 56 far 0 92 0 - 6.6-11.3 HB3 LEU 12 - HD2 LYS 17 far 0 61 0 - 6.9-10.6 QB ALA 69 - HD3 LYS 17 far 0 72 0 - 8.1-11.0 QB ALA 69 - HD2 LYS 17 far 0 72 0 - 8.9-11.0 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 3 assignments used, quality = 1.00: * HE2 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HE3 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 57 - HD2 LYS 56 far 0 96 0 - 6.7-8.7 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 4 assignments used, quality = 1.00: * HE3 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 56 + HD2 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 57 - HD2 LYS 56 far 0 99 0 - 6.7-8.7 HB3 ASP 53 - HD2 LYS 56 far 0 60 0 - 7.4-10.3 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 1.9-3.6 764/1.8=100, 760/2671=96...(19) HE21 GLN 58 - HD3 LYS 56 far 0 97 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 2671 from cnoeabs.peaks (1.50, 1.39, 28.78 ppm; 2.60 A): 1 out of 3 assignments used, quality = 0.96: * HB2 LYS 56 + HD3 LYS 56 OK 96 100 100 96 2.5-3.1 2625/1.8=50, 3.4=44...(24) QB ALA 71 - HD3 LYS 56 far 0 85 0 - 8.4-9.5 HG LEU 79 - HD3 LYS 56 far 0 68 0 - 9.7-12.3 Violated in 12 structures by 0.12 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 2.3-3.0 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 2.3-3.0 3.0=100 HG3 LYS 31 - HD3 LYS 56 far 0 83 0 - 8.5-11.1 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 - 8.4-9.5 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 2.4-3.0 3.0=100 HE3 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 57 - HD3 LYS 56 far 0 96 0 - 7.7-8.9 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 2.3-3.0 3.0=100 HE2 LYS 56 + HD3 LYS 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 57 - HD3 LYS 56 far 0 99 0 - 7.7-8.9 HB3 ASP 53 - HD3 LYS 56 far 0 60 0 - 7.8-11.2 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 3.6-4.9 764/3.0=91, 763/3.6=80...(15) H LYS 56 + HE3 LYS 56 OK 100 100 100 100 3.3-4.8 764/3.0=91, 763/3.6=80...(18) HE21 GLN 58 - HE2 LYS 56 far 0 97 0 - 6.1-12.4 H LYS 56 - HB3 PHE 57 far 0 84 0 - 6.3-6.6 HE21 GLN 58 - HE3 LYS 56 far 0 96 0 - 7.4-12.9 H LEU 79 - HB3 PHE 57 far 0 80 0 - 7.5-8.2 HE21 GLN 58 - HB3 PHE 57 far 0 78 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 2680 from cnoeabs.peaks (4.66, 2.82, 41.78 ppm; 3.82 A): 3 out of 7 assignments used, quality = 0.98: HA PHE 57 + HB3 PHE 57 OK 80 80 100 100 3.0-3.0 3.0=100 HA LYS 56 + HB3 PHE 57 OK 79 84 100 93 4.4-4.7 3991/256=61, 4565/2.5=31...(12) * HA LYS 56 + HE2 LYS 56 OK 50 100 50 100 4.3-6.1 2613/3.6=50, 2615/3.0=49...(26) HA LYS 56 - HE3 LYS 56 far 15 100 15 - 4.4-6.2 HA PHE 57 - HE2 LYS 56 far 0 98 0 - 7.0-8.8 HA PHE 57 - HE3 LYS 56 far 0 98 0 - 7.2-9.0 HA ASN 90 - HB3 PHE 57 far 0 81 0 - 9.9-32.7 Violated in 0 structures by 0.00 A. Peak 2681 from cnoeabs.peaks (1.50, 2.82, 41.78 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.58: QB ALA 71 + HB3 PHE 57 OK 58 65 100 89 3.1-3.6 5662/5015=36, ~5655=23...(13) ! HB2 LYS 56 - HE2 LYS 56 far 5 100 5 - 4.0-4.7 HB2 LYS 56 - HE3 LYS 56 far 5 100 5 - 4.1-4.9 QB ALA 72 - HB3 PHE 57 far 0 81 0 - 5.3-5.7 HB2 LYS 56 - HB3 PHE 57 far 0 84 0 - 6.2-6.7 HG LEU 79 - HB3 PHE 57 far 0 51 0 - 6.6-7.5 QB ALA 71 - HE2 LYS 56 far 0 85 0 - 8.9-10.6 QB ALA 71 - HE3 LYS 56 far 0 84 0 - 9.3-10.5 HG3 ARG 27 - HB3 PHE 57 far 0 69 0 - 9.5-11.2 Violated in 19 structures by 0.24 A. Peak 2682 from cnoeabs.peaks (1.38, 2.82, 41.78 ppm; 3.48 A): 2 out of 12 assignments used, quality = 0.99: HD3 LYS 56 + HE2 LYS 56 OK 92 92 100 100 2.4-3.0 3.0=100 HD3 LYS 56 + HE3 LYS 56 OK 91 91 100 100 2.3-3.0 3.0=100 ! HB3 LYS 56 - HE2 LYS 56 far 0 100 0 - 4.4-5.4 HB3 LYS 56 - HE3 LYS 56 far 0 100 0 - 4.5-5.5 HB3 LYS 56 - HB3 PHE 57 far 0 84 0 - 5.2-5.9 QB ALA 89 - HB3 PHE 57 far 0 59 0 - 7.6-27.0 HD3 LYS 56 - HB3 PHE 57 far 0 72 0 - 7.7-8.9 HG2 LYS 68 - HB3 PHE 57 far 0 79 0 - 8.5-10.3 QB ALA 69 - HB3 PHE 57 far 0 82 0 - 8.6-9.2 QB ALA 67 - HB3 PHE 57 far 0 82 0 - 8.6-9.4 HG3 LYS 91 - HB3 PHE 57 far 0 49 0 - 8.7-32.6 HG2 LYS 91 - HB3 PHE 57 far 0 49 0 - 9.0-31.3 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 2.1-3.8 3.6=100 HG2 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.4-3.9 3.6=100 HG2 LYS 56 - HB3 PHE 57 far 0 84 0 - 6.6-7.7 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 99 100 100 99 2.1-3.7 3.6=83, 2656/3.0=34...(18) HG3 LYS 56 + HE3 LYS 56 OK 98 100 100 98 2.3-3.9 3.6=83, 2656/3.0=34...(18) HG3 LYS 56 - HB3 PHE 57 far 0 84 0 - 6.6-8.0 HG3 LYS 31 - HE2 LYS 56 far 0 83 0 - 6.7-11.4 HB3 LEU 23 - HB3 PHE 57 far 0 63 0 - 7.5-8.4 HG3 LYS 31 - HE3 LYS 56 far 0 82 0 - 7.8-12.1 HB2 LEU 79 - HB3 PHE 57 far 0 46 0 - 8.1-9.5 HB3 LYS 68 - HB3 PHE 57 far 0 75 0 - 9.2-10.0 HG3 LYS 31 - HB3 PHE 57 far 0 63 0 - 9.6-10.9 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 2.3-3.0 3.0=100 HD2 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 71 + HB3 PHE 57 OK 72 77 100 94 3.1-3.6 5662/5015=42...(13) HD2 LYS 56 - HB3 PHE 57 far 0 84 0 - 6.7-8.7 QB ALA 71 - HE2 LYS 56 far 0 96 0 - 8.9-10.6 QB ALA 71 - HE3 LYS 56 far 0 95 0 - 9.3-10.5 HG LEU 30 - HB3 PHE 57 far 0 81 0 - 9.5-10.7 HG3 ARG 27 - HB3 PHE 57 far 0 74 0 - 9.5-11.2 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 2.4-3.0 3.0=100 HD3 LYS 56 + HE3 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 56 - HE2 LYS 56 far 0 92 0 - 4.4-5.4 HB3 LYS 56 - HE3 LYS 56 far 0 91 0 - 4.5-5.5 HB3 LYS 56 - HB3 PHE 57 far 0 72 0 - 5.2-5.9 HG2 LYS 31 - HE2 LYS 56 far 0 92 0 - 5.6-11.3 HG2 LYS 31 - HE3 LYS 56 far 0 91 0 - 6.0-12.0 HD3 LYS 56 - HB3 PHE 57 far 0 84 0 - 7.7-8.9 HG2 LYS 68 - HB3 PHE 57 far 0 53 0 - 8.5-10.3 QB ALA 69 - HB3 PHE 57 far 0 81 0 - 8.6-9.2 QB ALA 67 - HB3 PHE 57 far 0 59 0 - 8.6-9.4 HG2 LYS 31 - HB3 PHE 57 far 0 72 0 - 9.3-10.9 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 3.3-4.8 764/3.0=90, 763/3.6=79...(18) H LYS 56 + HE2 LYS 56 OK 100 100 100 100 3.6-4.9 764/3.0=90, 763/3.6=79...(15) HE21 GLN 58 - HE2 LYS 56 far 0 96 0 - 6.1-12.4 H LYS 56 - HB3 PHE 57 far 0 89 0 - 6.3-6.6 HE21 GLN 58 - HE3 LYS 56 far 0 97 0 - 7.4-12.9 H LEU 79 - HB3 PHE 57 far 0 84 0 - 7.5-8.2 HE21 GLN 58 - HB3 PHE 57 far 0 82 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 2690 from cnoeabs.peaks (4.66, 2.81, 41.78 ppm; 3.72 A): 3 out of 7 assignments used, quality = 0.97: HA PHE 57 + HB3 PHE 57 OK 84 84 100 100 3.0-3.0 3.0=100 HA LYS 56 + HB3 PHE 57 OK 66 89 80 92 4.4-4.7 3991/256=58, 4565/2.5=29...(12) HA LYS 56 + HE2 LYS 56 OK 50 100 50 100 4.3-6.1 2613/3.6=48, 2615/3.0=47...(26) ! HA LYS 56 - HE3 LYS 56 far 10 100 10 - 4.4-6.2 HA PHE 57 - HE2 LYS 56 far 0 98 0 - 7.0-8.8 HA PHE 57 - HE3 LYS 56 far 0 98 0 - 7.2-9.0 HA ASN 90 - HB3 PHE 57 far 0 85 0 - 9.9-32.7 Violated in 0 structures by 0.00 A. Peak 2691 from cnoeabs.peaks (1.50, 2.81, 41.78 ppm; 3.41 A): 1 out of 9 assignments used, quality = 0.65: QB ALA 71 + HB3 PHE 57 OK 65 70 100 94 3.1-3.6 5662/5015=43, ~5655=27...(14) HB2 LYS 56 - HE2 LYS 56 far 15 100 15 - 4.0-4.7 ! HB2 LYS 56 - HE3 LYS 56 far 10 100 10 - 4.1-4.9 QB ALA 72 - HB3 PHE 57 far 0 85 0 - 5.3-5.7 HB2 LYS 56 - HB3 PHE 57 far 0 89 0 - 6.2-6.7 HG LEU 79 - HB3 PHE 57 far 0 54 0 - 6.6-7.5 QB ALA 71 - HE2 LYS 56 far 0 84 0 - 8.9-10.6 QB ALA 71 - HE3 LYS 56 far 0 85 0 - 9.3-10.5 HG3 ARG 27 - HB3 PHE 57 far 0 73 0 - 9.5-11.2 Violated in 11 structures by 0.06 A. Peak 2692 from cnoeabs.peaks (1.38, 2.81, 41.78 ppm; 3.38 A): 2 out of 12 assignments used, quality = 0.99: HD3 LYS 56 + HE3 LYS 56 OK 92 92 100 100 2.3-3.0 3.0=100 HD3 LYS 56 + HE2 LYS 56 OK 91 91 100 100 2.4-3.0 3.0=100 HB3 LYS 56 - HE2 LYS 56 far 0 100 0 - 4.4-5.4 ! HB3 LYS 56 - HE3 LYS 56 far 0 100 0 - 4.5-5.5 HB3 LYS 56 - HB3 PHE 57 far 0 89 0 - 5.2-5.9 QB ALA 89 - HB3 PHE 57 far 0 63 0 - 7.6-27.0 HD3 LYS 56 - HB3 PHE 57 far 0 77 0 - 7.7-8.9 HG2 LYS 68 - HB3 PHE 57 far 0 83 0 - 8.5-10.3 QB ALA 69 - HB3 PHE 57 far 0 86 0 - 8.6-9.2 QB ALA 67 - HB3 PHE 57 far 0 86 0 - 8.6-9.4 HG3 LYS 91 - HB3 PHE 57 far 0 52 0 - 8.7-32.6 HG2 LYS 91 - HB3 PHE 57 far 0 52 0 - 9.0-31.3 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 2.4-3.9 3.6=100 HG2 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.1-3.8 3.6=100 HG2 LYS 56 - HB3 PHE 57 far 0 89 0 - 6.6-7.7 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 100 100 100 100 2.3-3.9 3.6=93, 2656/3.0=36...(18) HG3 LYS 56 + HE2 LYS 56 OK 99 100 100 100 2.1-3.7 3.6=93, 2656/3.0=36...(18) HG3 LYS 56 - HB3 PHE 57 far 0 89 0 - 6.6-8.0 HG3 LYS 31 - HE2 LYS 56 far 0 82 0 - 6.7-11.4 HB3 LEU 23 - HB3 PHE 57 far 0 68 0 - 7.5-8.4 HG3 LYS 31 - HE3 LYS 56 far 0 83 0 - 7.8-12.1 HB2 LEU 79 - HB3 PHE 57 far 0 50 0 - 8.1-9.5 HB3 LYS 68 - HB3 PHE 57 far 0 80 0 - 9.2-10.0 HG3 LYS 31 - HB3 PHE 57 far 0 68 0 - 9.6-10.9 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 2.2-3.0 3.0=100 HD2 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 71 + HB3 PHE 57 OK 78 81 100 96 3.1-3.6 5662/5015=47...(14) HD2 LYS 56 - HB3 PHE 57 far 0 89 0 - 6.7-8.7 QB ALA 71 - HE2 LYS 56 far 0 95 0 - 8.9-10.6 QB ALA 71 - HE3 LYS 56 far 0 96 0 - 9.3-10.5 HG LEU 30 - HB3 PHE 57 far 0 85 0 - 9.5-10.7 HG3 ARG 27 - HB3 PHE 57 far 0 78 0 - 9.5-11.2 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 2.3-3.0 3.0=100 HD3 LYS 56 + HE2 LYS 56 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 56 - HE2 LYS 56 far 0 91 0 - 4.4-5.4 HB3 LYS 56 - HE3 LYS 56 far 0 92 0 - 4.5-5.5 HB3 LYS 56 - HB3 PHE 57 far 0 77 0 - 5.2-5.9 HG2 LYS 31 - HE2 LYS 56 far 0 91 0 - 5.6-11.3 HG2 LYS 31 - HE3 LYS 56 far 0 92 0 - 6.0-12.0 HD3 LYS 56 - HB3 PHE 57 far 0 89 0 - 7.7-8.9 HG2 LYS 68 - HB3 PHE 57 far 0 57 0 - 8.5-10.3 QB ALA 69 - HB3 PHE 57 far 0 85 0 - 8.6-9.2 QB ALA 67 - HB3 PHE 57 far 0 63 0 - 8.6-9.4 HG2 LYS 31 - HB3 PHE 57 far 0 77 0 - 9.3-10.9 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 - 9.6-10.6 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 5 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 - 7.0-8.8 HE3 LYS 56 - HA PHE 57 far 0 99 0 - 7.2-9.0 HB2 ASN 90 - HA PHE 57 far 0 63 0 - 8.3-35.3 HB3 ASP 53 - HA PHE 57 far 0 81 0 - 9.9-11.3 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 2.8-3.2 3.7=79, 773/2.9=56...(14) 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 1 assignment used, quality = 1.00: * H PHE 57 + HB2 PHE 57 OK 100 100 100 100 3.7-3.9 4.0=100 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 - 5.6-5.7 HA ASN 90 - HB2 PHE 57 far 0 89 0 - 8.6-32.7 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 5 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 - 7.1-34.4 HE2 LYS 56 - HB2 PHE 57 far 0 96 0 - 9.3-10.7 HE3 LYS 56 - HB2 PHE 57 far 0 99 0 - 9.5-10.8 HB3 ASP 53 - HB2 PHE 57 far 0 81 0 - 9.7-11.5 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): 1 out of 6 assignments used, quality = 1.00: * H PHE 57 + HB3 PHE 57 OK 100 100 100 100 2.6-2.9 4.0=100 H GLY 54 - HE3 LYS 56 poor 16 75 35 63 4.5-8.8 5156/5070=15...(10) H GLY 54 - HE2 LYS 56 far 4 71 5 - 5.2-8.7 H PHE 57 - HE2 LYS 56 far 0 84 0 - 6.2-7.9 H PHE 57 - HE3 LYS 56 far 0 89 0 - 6.5-7.6 H GLY 54 - HB3 PHE 57 far 0 90 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 2712 from cnoeabs.peaks (4.65, 2.80, 41.58 ppm; 4.08 A): 4 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 94 98 100 95 4.4-4.7 3991/771=67, 4565/2.5=35...(12) HA LYS 56 + HE2 LYS 56 OK 52 80 65 100 4.3-6.1 2613/3.6=56, 2615/3.0=55...(26) HA LYS 56 + HE3 LYS 56 OK 46 84 55 100 4.4-6.2 2613/3.6=56, 2615/3.0=55...(25) HA PHE 57 - HE2 LYS 56 far 0 84 0 - 7.0-8.8 HA PHE 57 - HE3 LYS 56 far 0 89 0 - 7.2-9.0 HA ASN 90 - HB3 PHE 57 far 0 89 0 - 9.9-32.7 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 - 9.3-10.7 HB2 PHE 57 - HE3 LYS 56 far 0 89 0 - 9.5-10.8 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 2.3-2.5 2.5=100 QD PHE 57 - HE3 LYS 56 far 0 89 0 - 6.8-8.5 QD PHE 57 - HE2 LYS 56 far 0 84 0 - 7.1-8.4 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 4 assignments used, quality = 1.00: * HA PHE 57 + QE PHE 57 OK 99 99 100 100 4.6-4.8 5.6=100 HA LYS 56 + QE PHE 57 OK 96 97 100 99 3.8-4.9 6054/4652=84...(6) HA ASN 90 - QE PHE 57 far 0 87 0 - 9.1-26.5 HA ASN 24 - QE PHE 57 far 0 69 0 - 9.2-11.1 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 8 83 10 - 6.9-9.0 HD3 PRO 81 - QE PHE 57 far 0 97 0 - 7.3-9.3 HB2 PHE 80 - QE PHE 57 far 0 93 0 - 8.5-9.8 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 72 79 100 92 4.5-6.0 5142/5866=68...(5) HE3 LYS 56 - QE PHE 57 far 10 97 10 - 6.5-8.8 HE2 LYS 56 - QE PHE 57 far 0 94 0 - 7.1-8.8 HB2 ASN 90 - QE PHE 57 far 0 61 0 - 10.0-27.3 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 2.2-3.3 4.4=100 H GLY 54 - QD PHE 57 far 4 76 5 - 6.4-7.4 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 2.8-3.2 3.7=100 HA LYS 56 + QD PHE 57 OK 86 86 100 100 2.6-3.7 3991/773=89...(13) HA ASN 90 - QD PHE 57 far 0 75 0 - 8.5-27.7 HA ASN 24 - QD PHE 57 far 0 58 0 - 9.2-10.6 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 4 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 - 8.4-10.4 HD3 PRO 81 - QD PHE 57 far 0 86 0 - 9.0-10.8 HB2 PHE 80 - QD PHE 57 far 0 81 0 - 9.4-10.9 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 2.3-2.5 2.5=100 HB3 ASP 53 - QD PHE 57 far 0 67 0 - 6.5-7.9 HE3 LYS 56 - QD PHE 57 far 0 87 0 - 6.8-8.5 HE2 LYS 56 - QD PHE 57 far 0 82 0 - 7.1-8.4 HB2 ASN 90 - QD PHE 57 far 0 51 0 - 8.0-29.3 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 - 5.2-5.6 QD PHE 80 - QD PHE 57 far 0 80 0 - 8.0-8.5 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 - 8.1-8.6 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 2.9-3.0 2.9=100 HB2 GLU 33 - HA GLN 58 far 0 87 0 - 7.3-9.3 HB2 GLU 51 - HA GLN 58 far 0 99 0 - 8.3-10.2 HE3 LYS 68 - HA GLN 58 far 0 68 0 - 9.7-11.1 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 2.6-2.8 2.9=100 HB ILE 35 - HA GLN 58 far 0 87 0 - 6.2-6.9 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...(27) 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 2.2-2.6 2762=100, 1.8/2754=72...(24) 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 4.3-5.0 5.6=100 H LYS 56 - HA GLN 58 far 0 97 0 - 8.2-8.7 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=84...(13) H VAL 47 - HB2 GLN 58 far 0 89 0 - 9.2-9.8 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 2.9-3.0 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 2.3-3.0 2.3=100 HG3 PRO 19 - HB VAL 20 far 0 41 0 - 4.2-6.4 HB3 LYS 78 - HB3 PRO 81 far 0 69 0 - 6.1-8.3 HB ILE 35 - HB2 GLN 58 far 0 87 0 - 6.2-7.1 HB3 MET 11 - HB VAL 20 far 0 66 0 - 6.3-13.3 HB2 MET 11 - HB VAL 20 far 0 66 0 - 6.4-13.6 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 2.3-2.5 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 98 100 100 98 3.0-3.0 2.9=81, 2762/2.9=31...(15) 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 - 8.4-14.6 HB2 PRO 84 - HB3 PRO 81 far 0 71 0 - 8.7-11.7 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 5 assignments used, quality = 1.00: * HE21 GLN 58 + HB2 GLN 58 OK 100 100 100 100 4.0-4.1 4.6=100 H GLU 22 + HB VAL 20 OK 51 51 100 100 4.7-5.5 4447/2.1=78, 64/4.4=68...(7) H LEU 79 - HB3 PRO 81 poor 14 71 20 - 5.9-7.7 H LEU 87 - HB3 PRO 81 far 0 67 0 - 6.8-17.9 H LYS 56 - HB2 GLN 58 far 0 97 0 - 8.1-8.5 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 3.4-3.6 777=100, 776/1.8=88...(12) H VAL 47 - HB3 GLN 58 far 0 89 0 - 7.6-8.2 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 2.6-2.8 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 2 assignments used, quality = 1.00: * HB2 GLN 58 + HB3 GLN 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 33 - HB3 GLN 58 far 0 87 0 - 9.1-11.2 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 2.4-2.6 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 3.0-4.5 4.6=100 H LYS 56 - HB3 GLN 58 far 0 97 0 - 9.6-10.0 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 3.1-3.6 778=100, 776/2.9=74...(15) H VAL 47 - HG2 GLN 58 far 0 89 0 - 8.8-9.5 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...(27) 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 2.3-2.5 2.9=100 HB2 GLU 33 - HG2 GLN 58 far 0 87 0 - 7.1-9.2 HB2 GLU 51 - HG2 GLN 58 far 0 99 0 - 7.8-9.8 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 - 4.8-5.8 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 2.2-3.4 3.5=100 H LYS 56 - HG2 GLN 58 far 0 97 0 - 7.2-7.9 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 3.5-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2761 from cnoeabs.peaks (8.64, 2.27, 33.72 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * H GLN 58 + HG3 GLN 58 OK 100 100 100 100 4.0-4.4 779=86, 778/1.8=85...(14) H VAL 47 - HG3 GLN 58 far 0 89 0 - 7.2-7.8 Violated in 6 structures by 0.01 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 2.2-2.6 2734=93, 2754/1.8=69...(24) 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 - 6.8-8.7 HB2 GLU 51 - HG3 GLN 58 far 0 99 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2764 from cnoeabs.peaks (1.89, 2.27, 33.72 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 58 + HG3 GLN 58 OK 100 100 100 100 2.4-2.6 2.9=100 HB ILE 35 + HG3 GLN 58 OK 47 87 55 99 4.1-4.7 3.2/5285=38, 2.1/5284=26...(28) 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 2.1-3.0 3.5=100 H LYS 56 - HG3 GLN 58 far 0 97 0 - 8.5-9.4 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 3.4-3.8 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 2.7-2.8 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 2.8-2.9 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 - 7.0-7.8 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 - 5.7-6.5 H LYS 64 - HA ALA 60 far 0 85 0 - 7.7-9.3 H GLU 37 - HA ALA 60 far 0 99 0 - 8.4-9.2 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 4 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 - 4.6-6.8 HB3 LYS 68 - HA ALA 60 far 0 89 0 - 8.3-9.8 HD3 LYS 44 - HA ALA 60 far 0 85 0 - 8.7-12.6 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 2.3-2.7 2.9=100 H TYR 70 - QB ALA 60 far 0 71 0 - 6.0-6.7 H GLU 37 - QB ALA 60 far 0 99 0 - 6.9-8.4 H LYS 64 - QB ALA 60 far 0 85 0 - 7.6-9.5 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 2.6-3.0 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 - 6.6-7.3 HA LYS 91 - HA2 GLY 61 far 0 65 0 - 7.3-39.2 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 2.5-2.9 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 2.3-2.9 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 2 assignments used, quality = 1.00: * HB2 SER 62 + HA SER 62 OK 100 100 100 100 2.6-3.0 3.0=100 HA LYS 91 - HA SER 62 far 0 90 0 - 7.8-43.3 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 2.2-3.0 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 2.2-3.8 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 2.6-3.0 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 2.3-3.8 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 2.2-3.0 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 2 assignments used, quality = 1.00: * HB2 SER 62 + HB3 SER 62 OK 100 100 100 100 1.8-1.8 1.8=100 HA LYS 91 - HB3 SER 62 far 0 90 0 - 8.0-44.0 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 - 8.6-9.0 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 2.2-3.0 3.0=100 HE3 LYS 65 - HA ASN 63 far 0 60 0 - 6.4-9.8 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 2.3-3.0 3.0=100 HE2 LYS 65 - HA ASN 63 far 0 85 0 - 6.2-9.8 HE3 LYS 65 - HA ASN 63 far 0 76 0 - 6.4-9.8 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 4.3-5.2 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 2.7-3.9 4.0=100 H ALA 69 - HB2 ASN 63 far 0 100 0 - 7.3-9.5 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 2.2-3.0 3.0=100 HA ASP 43 - HB2 ASN 63 far 0 89 0 - 6.2-15.0 HA HIS 42 - HB2 ASN 63 far 0 97 0 - 8.9-16.5 HA THR 38 - HB2 ASN 63 far 0 97 0 - 9.4-11.7 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 HE3 LYS 65 - HB2 ASN 63 far 0 76 0 - 3.9-8.8 HE2 LYS 65 - HB2 ASN 63 far 0 85 0 - 3.9-9.0 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 3.2-3.8 3.5=100 H LYS 44 - HB2 ASN 63 far 0 96 0 - 4.9-13.6 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 2.4-4.1 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 2.9-4.0 4.0=100 H ALA 69 - HB3 ASN 63 far 0 100 0 - 7.3-9.5 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 3 assignments used, quality = 1.00: * HA ASN 63 + HB3 ASN 63 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 43 - HB3 ASN 63 far 0 89 0 - 7.8-16.0 HA THR 38 - HB3 ASN 63 far 0 97 0 - 9.9-12.4 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 - 4.2-8.3 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 2.1-3.7 3.5=100 H LYS 44 - HB3 ASN 63 far 0 96 0 - 6.3-14.6 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 2.2-3.5 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): 2 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 OK 57 60 100 96 4.8-5.1 4.7/4170=47, 300/3.6=45...(10) H GLU 37 - HA LYS 64 far 0 65 0 - 8.1-9.8 H ALA 60 - HA LYS 64 far 0 85 0 - 8.2-9.7 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 2.5-3.0 3.0=100 QB ALA 67 + HA LYS 64 OK 93 98 100 95 2.6-2.9 4172=65, 2.9/4170=35...(13) HG2 LYS 68 - HA LYS 64 far 0 99 0 - 4.2-7.2 QB ALA 69 - HA LYS 64 far 0 76 0 - 7.1-7.6 HG2 LYS 44 - HA LYS 64 far 0 99 0 - 8.6-14.3 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 2.6-3.0 3.0=100 HD2 LYS 64 + HA LYS 64 OK 73 92 80 99 2.3-4.7 2.9/2822=50, 2.9/2821=45...(24) HB3 LEU 34 - HA LYS 64 far 0 85 0 - 5.3-7.4 HG2 LYS 65 - HA LYS 64 far 0 100 0 - 5.5-7.7 HD2 LYS 44 - HA LYS 64 far 0 83 0 - 7.3-12.4 HB3 ARG 45 - HA LYS 64 far 0 95 0 - 7.7-10.5 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 2.5-3.7 1.8/2822=81, 4.1=76...(22) 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 3 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...(24) QG2 VAL 20 - HA LYS 64 far 0 73 0 - 6.7-7.8 QG1 VAL 50 - HA LYS 64 far 0 98 0 - 9.7-10.5 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 = 0.98: HB3 LYS 64 + HA LYS 64 OK 92 92 100 100 2.6-3.0 3.0=100 * HD2 LYS 64 + HA LYS 64 OK 80 100 80 100 2.3-4.7 2.9/2822=51, 2.9/2821=46...(24) HG2 LYS 65 - HA LYS 64 far 0 97 0 - 5.5-7.7 HB3 ARG 45 - HA LYS 64 far 0 100 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 2824 from cnoeabs.peaks (1.52, 3.28, 60.43 ppm; 4.32 A): 1 out of 6 assignments used, quality = 1.00: * HD3 LYS 64 + HA LYS 64 OK 100 100 100 100 3.0-4.4 2.9/2822=78, 2879/3.0=77...(27) HG2 GLU 37 - HA LYS 64 far 0 78 0 - 6.3-8.9 HB3 LYS 44 - HA LYS 64 far 0 89 0 - 6.8-11.3 HG LEU 34 - HA LYS 64 far 0 98 0 - 6.9-8.5 QB ALA 71 - HA LYS 64 far 0 100 0 - 7.0-7.7 HB2 ARG 45 - HA LYS 64 far 0 92 0 - 8.3-11.2 Violated in 4 structures by 0.01 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 3.1-5.9 3.8/2822=87, 3.0/2824=86...(27) HE3 LYS 64 + HA LYS 64 OK 100 100 100 100 3.7-5.6 3.8/2822=87, 3.0/2824=86...(22) 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 3.7-5.6 3.8/2822=87, 3.0/2824=86...(22) HE2 LYS 64 + HA LYS 64 OK 100 100 100 100 3.1-5.9 3.8/2822=87, 3.0/2824=86...(27) HE3 LYS 44 - HA LYS 64 far 0 60 0 - 6.9-12.0 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 2.1-3.6 4.0=100 H VAL 66 + HB2 LYS 64 OK 51 60 95 89 5.4-6.1 4.6/292=73, 1041/3.0=42 H GLU 37 - HB2 LYS 64 far 0 65 0 - 9.0-11.7 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 2.5-3.0 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 6 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 72 92 80 98 2.0-4.0 1.8/2879=51, 3.8=47...(26) HG2 LYS 65 - HB2 LYS 64 far 5 100 5 - 3.8-6.9 HB3 LEU 34 - HB2 LYS 64 far 0 85 0 - 6.3-7.9 HD2 LYS 44 - HB2 LYS 64 far 0 83 0 - 6.5-14.3 HB3 ARG 45 - HB2 LYS 64 far 0 95 0 - 9.3-13.0 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 3 assignments used, quality = 1.00: * HG3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 VAL 20 - HB2 LYS 64 far 0 73 0 - 6.5-9.0 QG1 VAL 50 - HB2 LYS 64 far 0 98 0 - 9.9-12.3 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 4 assignments used, quality = 0.98: 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 78 100 80 98 2.0-4.0 1.8/2879=51, 3.8=47...(26) HG2 LYS 65 - HB2 LYS 64 far 5 97 5 - 3.8-6.9 HB3 ARG 45 - HB2 LYS 64 far 0 100 0 - 9.3-13.0 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 6 assignments used, quality = 1.00: * HD3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.0-3.6 2879=100, 2844/1.8=54...(24) HG2 GLU 37 - HB2 LYS 64 far 0 78 0 - 5.8-10.3 HB3 LYS 44 - HB2 LYS 64 far 0 89 0 - 6.7-12.9 HG LEU 34 - HB2 LYS 64 far 0 98 0 - 7.8-9.7 QB ALA 71 - HB2 LYS 64 far 0 100 0 - 7.9-9.8 HB2 ARG 45 - HB2 LYS 64 far 0 92 0 - 9.9-13.4 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 3.5-5.0 4.9=100 HE3 LYS 64 + HB2 LYS 64 OK 100 100 100 100 2.0-4.4 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 2.0-4.4 4.9=100 HE2 LYS 64 + HB2 LYS 64 OK 100 100 100 100 3.5-5.0 4.9=100 HE3 LYS 44 - HB2 LYS 64 far 3 60 5 - 5.6-13.8 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 6 assignments used, quality = 1.00: * H LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.1-3.6 4.0=100 H VAL 66 + HB3 LYS 64 OK 53 60 100 88 4.9-5.9 4.6/4024=61, 1041/3.0=42...(4) H GLU 37 - HB3 ARG 45 far 2 33 5 - 6.0-8.6 H ALA 60 - HB3 ARG 45 far 0 46 0 - 6.7-10.4 H LYS 64 - HB3 ARG 45 far 0 62 0 - 7.6-10.7 H VAL 66 - HB3 ARG 45 far 0 30 0 - 8.1-12.2 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 2.6-3.0 3.0=100 HA LYS 64 - HB3 ARG 45 far 0 62 0 - 7.7-10.5 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 12 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 - 4.3-8.3 QB ALA 67 - HB3 LYS 64 far 0 98 0 - 4.6-5.3 QB ALA 67 - HB3 ARG 45 far 0 58 0 - 5.1-7.6 HG2 LYS 44 - HB3 ARG 45 far 0 59 0 - 5.2-8.1 QB ALA 89 - HB3 ARG 45 far 0 60 0 - 7.4-41.4 QB ALA 69 - HB3 LYS 64 far 0 76 0 - 7.5-8.6 HG2 LYS 44 - HB3 LYS 64 far 0 99 0 - 8.5-17.0 HB2 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.3-13.0 HG2 LYS 91 - HB3 ARG 45 far 0 56 0 - 9.5-46.6 QB ALA 69 - HB3 ARG 45 far 0 40 0 - 9.6-13.0 HG3 LYS 91 - HB3 ARG 45 far 0 56 0 - 10.0-48.2 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 2 assignments used, quality = 1.00: * HG2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.5-12.8 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 2.4-3.0 3.0=100 QG2 VAL 20 - HB3 LYS 64 far 0 73 0 - 6.3-8.5 HG3 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.1-11.3 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 10 assignments used, quality = 0.90: * HD3 LYS 64 + HB3 LYS 64 OK 79 100 80 98 2.0-4.2 2879/1.8=57, 3.8=55...(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 - 4.8-6.5 HG2 GLU 37 - HB3 ARG 45 far 0 41 0 - 6.5-9.0 HG2 GLU 37 - HB3 LYS 64 far 0 78 0 - 6.6-10.4 HB3 LYS 44 - HB3 LYS 64 far 0 89 0 - 7.3-14.0 HG LEU 34 - HB3 LYS 64 far 0 98 0 - 7.8-10.2 QB ALA 71 - HB3 LYS 64 far 0 100 0 - 8.1-9.8 HD3 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.4-14.0 QB ALA 71 - HB3 ARG 45 far 0 61 0 - 9.9-12.2 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 4 assignments used, quality = 1.00: * HE2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 3.0-5.3 4.9=100 HE3 LYS 64 + HB3 LYS 64 OK 100 100 100 100 3.1-5.0 4.9=100 HE3 LYS 64 - HB3 ARG 45 far 0 61 0 - 9.4-14.1 HE2 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.7-14.2 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 6 assignments used, quality = 1.00: * HE3 LYS 64 + HB3 LYS 64 OK 100 100 100 100 3.1-5.0 4.9=100 HE2 LYS 64 + HB3 LYS 64 OK 100 100 100 100 3.0-5.3 4.9=100 HE3 LYS 44 - HB3 ARG 45 far 3 30 10 - 4.9-9.2 HE3 LYS 44 - HB3 LYS 64 far 0 60 0 - 6.6-14.7 HE3 LYS 64 - HB3 ARG 45 far 0 62 0 - 9.4-14.1 HE2 LYS 64 - HB3 ARG 45 far 0 61 0 - 9.7-14.2 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 2.6-4.6 4.8=100 H VAL 66 - HG2 LYS 64 far 0 60 0 - 6.3-7.7 H GLU 37 - HG2 LYS 64 far 0 65 0 - 7.7-11.1 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 2.5-3.7 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): 1 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 far 15 98 15 - 4.1-5.9 HG2 LYS 68 - HG2 LYS 64 far 5 99 5 - 4.5-8.3 QB ALA 69 - HG2 LYS 64 far 0 76 0 - 7.8-9.9 HG2 LYS 44 - HG2 LYS 64 far 0 99 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 2850 from cnoeabs.peaks (1.44, 0.58, 26.14 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 LYS 64 + HG2 LYS 64 OK 92 92 100 100 2.2-3.0 2.9=100 HB3 LEU 34 - HG2 LYS 64 far 8 85 10 - 4.2-7.2 HG2 LYS 65 - HG2 LYS 64 far 0 100 0 - 4.8-9.1 HD2 LYS 44 - HG2 LYS 64 far 0 83 0 - 7.8-14.6 HB3 ARG 45 - HG2 LYS 64 far 0 95 0 - 9.5-12.8 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 3 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 - 6.6-9.3 QG1 VAL 50 - HG2 LYS 64 far 0 98 0 - 9.3-12.6 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 4 assignments used, quality = 1.00: * HD2 LYS 64 + HG2 LYS 64 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LYS 64 + HG2 LYS 64 OK 92 92 100 100 2.2-3.0 3.0=100 HG2 LYS 65 - HG2 LYS 64 far 0 97 0 - 4.8-9.1 HB3 ARG 45 - HG2 LYS 64 far 0 100 0 - 9.5-12.8 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 2.2-3.0 2.9=100 HG2 GLU 37 - HG2 LYS 64 far 0 78 0 - 5.4-9.8 HG LEU 34 - HG2 LYS 64 far 0 98 0 - 6.2-8.7 QB ALA 71 - HG2 LYS 64 far 0 100 0 - 7.1-10.2 HB3 LYS 44 - HG2 LYS 64 far 0 89 0 - 7.8-13.4 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 2.2-4.1 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 2.2-4.1 3.8=100 HE3 LYS 44 - HG2 LYS 64 far 0 60 0 - 6.8-13.9 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 4 assignments used, quality = 1.00: * H LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.4-4.4 4.8=100 H VAL 66 - HG3 LYS 64 far 3 60 5 - 5.9-7.2 H GLU 37 - HG3 LYS 64 far 0 65 0 - 8.0-9.6 H ALA 60 - HG3 LYS 64 far 0 85 0 - 9.8-11.7 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...(24) 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 2.3-3.0 3.0=100 QB ALA 67 + HG3 LYS 64 OK 91 98 100 92 3.8-4.7 4172/2822=58...(8) HG2 LYS 68 - HG3 LYS 64 far 5 99 5 - 4.5-8.0 QB ALA 69 - HG3 LYS 64 far 0 76 0 - 7.7-9.3 HG2 LYS 44 - HG3 LYS 64 far 0 99 0 - 8.2-14.9 Violated in 0 structures by 0.00 A. Peak 2860 from cnoeabs.peaks (1.44, 0.70, 26.14 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: * HB3 LYS 64 + HG3 LYS 64 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 LYS 64 + HG3 LYS 64 OK 92 92 100 100 2.2-3.0 2.9=100 HB3 LEU 34 + HG3 LYS 64 OK 26 85 40 77 3.6-6.4 6035/4869=45...(6) HG2 LYS 65 - HG3 LYS 64 far 0 100 0 - 5.4-8.9 HD2 LYS 44 - HG3 LYS 64 far 0 83 0 - 8.1-13.3 HB3 ARG 45 - HG3 LYS 64 far 0 95 0 - 9.1-11.3 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 2.2-3.0 2.9=100 HB3 LYS 64 + HG3 LYS 64 OK 92 92 100 100 2.4-3.0 3.0=100 HG2 LYS 65 - HG3 LYS 64 far 0 97 0 - 5.4-8.9 HB3 ARG 45 - HG3 LYS 64 far 0 100 0 - 9.1-11.3 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 2.2-3.0 2.9=100 HG2 GLU 37 - HG3 LYS 64 far 0 78 0 - 4.7-8.1 HG LEU 34 - HG3 LYS 64 far 0 98 0 - 5.6-7.7 HB3 LYS 44 - HG3 LYS 64 far 0 89 0 - 6.9-12.0 QB ALA 71 - HG3 LYS 64 far 0 100 0 - 7.3-9.5 HB2 ARG 45 - HG3 LYS 64 far 0 92 0 - 9.5-12.1 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 2.7-4.2 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 2.7-4.2 3.8=100 HE3 LYS 44 - HG3 LYS 64 far 0 60 0 - 6.7-12.8 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 2.6-5.9 6.2=100 H VAL 66 - HD2 LYS 64 poor 12 60 20 - 7.0-9.0 H GLU 37 - HD2 LYS 64 far 0 65 0 - 8.2-10.9 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 2.3-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 2869 from cnoeabs.peaks (1.36, 1.46, 29.20 ppm; 3.79 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.0-4.0 3.8=100 QB ALA 67 + HD2 LYS 64 OK 31 98 45 69 3.8-6.6 4172/5.0=35, 2859/2.9=26...(5) HG2 LYS 68 - HD2 LYS 64 poor 20 99 20 - 3.8-8.7 QB ALA 69 - HD2 LYS 64 far 0 76 0 - 8.0-10.9 HG2 LYS 44 - HD2 LYS 64 far 0 99 0 - 9.4-17.4 Violated in 2 structures by 0.01 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 2.2-3.0 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 3 assignments used, quality = 1.00: * HG3 LYS 64 + HD2 LYS 64 OK 100 100 100 100 2.2-3.0 2.9=100 QG2 VAL 20 - HD2 LYS 64 far 0 73 0 - 6.4-9.7 QG1 VAL 50 - HD2 LYS 64 far 0 98 0 - 9.3-12.5 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 - 5.2-8.2 HG2 GLU 37 - HD2 LYS 64 far 0 78 0 - 5.7-9.6 QB ALA 71 - HD2 LYS 64 far 0 100 0 - 7.4-10.4 HB3 LYS 44 - HD2 LYS 64 far 0 89 0 - 7.8-14.4 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 2.5-3.0 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 2.5-3.0 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 - 7.7-14.9 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 3.0-4.4 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 2.0-3.6 2834=80, 1.8/2844=50...(24) HG2 LYS 68 - HD3 LYS 64 far 5 99 5 - 3.8-8.5 QB ALA 67 - HD3 LYS 64 far 0 98 0 - 4.5-6.4 HG2 LYS 44 - HD3 LYS 64 far 0 99 0 - 8.0-17.5 QB ALA 69 - HD3 LYS 64 far 0 76 0 - 8.1-10.7 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 6 assignments used, quality = 0.95: 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 44 100 50 87 2.0-4.2 1.8/2879=33, 2844=30...(21) HB3 LEU 34 - HD3 LYS 64 far 0 85 0 - 3.5-6.2 HG2 LYS 65 - HD3 LYS 64 far 0 100 0 - 4.5-9.4 HD2 LYS 44 - HD3 LYS 64 far 0 83 0 - 7.2-16.0 HB3 ARG 45 - HD3 LYS 64 far 0 95 0 - 9.4-14.0 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 2.2-3.0 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 2.2-3.0 2.9=100 QG2 VAL 20 - HD3 LYS 64 far 0 73 0 - 6.6-9.7 QG1 VAL 50 - HD3 LYS 64 far 0 98 0 - 9.9-12.1 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 4 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 39 92 50 86 2.0-4.2 1.8/2879=32, 2844=26...(21) HG2 LYS 65 - HD3 LYS 64 far 0 97 0 - 4.5-9.4 HB3 ARG 45 - HD3 LYS 64 far 0 100 0 - 9.4-14.0 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 2.2-3.0 3.0=100 HE3 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.3-3.0 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 2.3-3.0 3.0=100 HE2 LYS 64 + HD3 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HE3 LYS 44 - HD3 LYS 64 far 0 60 0 - 6.6-15.3 Violated in 0 structures by 0.00 A. Peak 2889 from cnoeabs.peaks (1.36, 2.74, 41.78 ppm; 3.84 A): 2 out of 10 assignments used, quality = 1.00: HB2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.0-4.4 2879/3.0=64, 4.9=47...(21) * HB2 LYS 64 + HE2 LYS 64 OK 90 100 90 100 3.5-5.0 2879/3.0=64, 4.9=47...(25) QB ALA 67 - HE2 LYS 64 far 5 98 5 - 3.7-7.5 QB ALA 67 - HE3 LYS 64 far 0 98 0 - 4.8-7.5 HG2 LYS 68 - HE2 LYS 64 far 0 99 0 - 5.1-10.1 HG2 LYS 68 - HE3 LYS 64 far 0 99 0 - 5.7-9.8 QB ALA 69 - HE2 LYS 64 far 0 76 0 - 9.0-11.7 HG2 LYS 44 - HE2 LYS 64 far 0 99 0 - 9.7-15.9 HG2 LYS 44 - HE3 LYS 64 far 0 99 0 - 9.9-15.2 QB ALA 69 - HE3 LYS 64 far 0 76 0 - 9.9-11.8 Violated in 6 structures by 0.01 A. Peak 2890 from cnoeabs.peaks (1.44, 2.74, 41.78 ppm; 3.23 A): 4 out of 12 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 2.5-3.0 3.0=100 HB3 LYS 64 + HE3 LYS 64 OK 59 100 60 98 3.1-5.0 2844/3.0=32, 4.9=28...(22) HB3 LEU 34 + HE2 LYS 64 OK 32 85 55 69 3.1-6.0 3.1/6092=25, 3.1/6091=22...(8) ! HB3 LYS 64 - HE2 LYS 64 far 5 100 5 - 3.0-5.3 HB3 LEU 34 - HE3 LYS 64 far 4 85 5 - 2.8-6.7 HG2 LYS 65 - HE3 LYS 64 far 0 100 0 - 6.4-10.9 HG2 LYS 65 - HE2 LYS 64 far 0 100 0 - 7.0-11.4 HD2 LYS 44 - HE3 LYS 64 far 0 83 0 - 8.3-14.2 HD2 LYS 44 - HE2 LYS 64 far 0 83 0 - 8.8-15.0 HB3 ARG 45 - HE3 LYS 64 far 0 94 0 - 9.4-14.1 HB3 ARG 45 - HE2 LYS 64 far 0 95 0 - 9.7-14.2 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 2.2-4.1 3.8=93, 1.8/2892=36...(26) 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 2.7-4.2 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 - HE2 LYS 64 far 0 73 0 - 8.0-10.9 QG2 VAL 20 - HE3 LYS 64 far 0 73 0 - 8.3-10.8 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 8 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 2.5-3.0 3.0=100 HB3 LYS 64 + HE3 LYS 64 OK 54 92 60 98 3.1-5.0 2844/3.0=30, 4.9=28...(22) HB3 LYS 64 - HE2 LYS 64 far 9 92 10 - 3.0-5.3 HG2 LYS 65 - HE3 LYS 64 far 0 97 0 - 6.4-10.9 HG2 LYS 65 - HE2 LYS 64 far 0 97 0 - 7.0-11.4 HB3 ARG 45 - HE3 LYS 64 far 0 100 0 - 9.4-14.1 HB3 ARG 45 - HE2 LYS 64 far 0 100 0 - 9.7-14.2 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 2.2-3.0 3.0=100 HD3 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 34 - HE2 LYS 64 far 0 98 0 - 4.7-7.7 HG LEU 34 - HE3 LYS 64 far 0 98 0 - 5.3-8.1 HG2 GLU 37 - HE2 LYS 64 far 0 78 0 - 5.5-9.3 HG2 GLU 37 - HE3 LYS 64 far 0 78 0 - 5.6-9.2 QB ALA 71 - HE2 LYS 64 far 0 100 0 - 7.6-11.5 HB3 LYS 44 - HE3 LYS 64 far 0 88 0 - 7.9-13.7 QB ALA 71 - HE3 LYS 64 far 0 100 0 - 8.6-11.1 HB3 LYS 44 - HE2 LYS 64 far 0 89 0 - 8.9-13.1 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; 3.84 A): 3 out of 13 assignments used, quality = 1.00: * HB2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.0-4.4 2879/3.0=64, 4.9=47...(21) HB2 LYS 64 + HE2 LYS 64 OK 90 100 90 100 3.5-5.0 2879/3.0=64, 4.9=47...(25) HG2 LYS 44 + HE3 LYS 44 OK 57 57 100 100 2.0-3.9 3.5=100 QB ALA 67 - HE2 LYS 64 far 5 98 5 - 3.7-7.5 QB ALA 67 - HE3 LYS 64 far 0 98 0 - 4.8-7.5 HG2 LYS 68 - HE2 LYS 64 far 0 99 0 - 5.1-10.1 HB2 LYS 64 - HE3 LYS 44 far 0 60 0 - 5.6-13.8 HG2 LYS 68 - HE3 LYS 64 far 0 99 0 - 5.7-9.8 QB ALA 67 - HE3 LYS 44 far 0 56 0 - 7.5-10.4 QB ALA 69 - HE2 LYS 64 far 0 76 0 - 9.0-11.7 HG2 LYS 44 - HE2 LYS 64 far 0 99 0 - 9.7-15.9 HG2 LYS 44 - HE3 LYS 64 far 0 99 0 - 9.9-15.2 QB ALA 69 - HE3 LYS 64 far 0 76 0 - 9.9-11.8 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 17 assignments used, quality = 1.00: HD2 LYS 64 + HE3 LYS 64 OK 92 92 100 100 2.5-3.0 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 59 100 60 98 3.1-5.0 2844/3.0=32, 4.9=28...(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 32 85 55 69 3.1-6.0 3.1/6092=25, 3.1/6091=22...(8) HB3 LYS 64 - HE2 LYS 64 far 5 100 5 - 3.0-5.3 HB3 LEU 34 - HE3 LYS 64 far 4 85 5 - 2.8-6.7 HB3 ARG 45 - HE3 LYS 44 far 0 52 0 - 4.9-9.2 HG2 LYS 65 - HE3 LYS 64 far 0 100 0 - 6.4-10.9 HB3 LYS 64 - HE3 LYS 44 far 0 60 0 - 6.6-14.7 HG2 LYS 65 - HE2 LYS 64 far 0 100 0 - 7.0-11.4 HD2 LYS 64 - HE3 LYS 44 far 0 50 0 - 7.7-14.9 HD2 LYS 44 - HE3 LYS 64 far 0 83 0 - 8.3-14.2 HG2 LYS 65 - HE3 LYS 44 far 0 59 0 - 8.7-18.2 HD2 LYS 44 - HE2 LYS 64 far 0 83 0 - 8.8-15.0 HB3 ARG 45 - HE3 LYS 64 far 0 95 0 - 9.4-14.1 HB3 ARG 45 - HE2 LYS 64 far 0 94 0 - 9.7-14.2 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 2.2-4.1 3.8=93, 1.8/2902=36...(26) * 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 - 6.8-13.9 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 + HE2 LYS 64 OK 100 100 100 100 2.7-4.2 3.8=97, 1.8/2901=38...(24) * 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 - HE3 LYS 44 far 0 60 0 - 6.7-12.8 QG2 VAL 20 - HE2 LYS 64 far 0 73 0 - 8.0-10.9 QG2 VAL 20 - HE3 LYS 64 far 0 73 0 - 8.3-10.8 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 12 assignments used, quality = 1.00: * HD2 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.5-3.0 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 54 92 60 98 3.1-5.0 2844/3.0=30, 4.9=28...(22) HB3 LYS 64 - HE2 LYS 64 far 9 92 10 - 3.0-5.3 HB3 ARG 45 - HE3 LYS 44 far 0 60 0 - 4.9-9.2 HG2 LYS 65 - HE3 LYS 64 far 0 97 0 - 6.4-10.9 HB3 LYS 64 - HE3 LYS 44 far 0 50 0 - 6.6-14.7 HG2 LYS 65 - HE2 LYS 64 far 0 97 0 - 7.0-11.4 HD2 LYS 64 - HE3 LYS 44 far 0 60 0 - 7.7-14.9 HG2 LYS 65 - HE3 LYS 44 far 0 55 0 - 8.7-18.2 HB3 ARG 45 - HE3 LYS 64 far 0 100 0 - 9.4-14.1 HB3 ARG 45 - HE2 LYS 64 far 0 100 0 - 9.7-14.2 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 15 assignments used, quality = 1.00: * HD3 LYS 64 + HE3 LYS 64 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 LYS 64 + HE2 LYS 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 44 + HE3 LYS 44 OK 42 47 90 98 2.0-4.3 2272/3.0=47, 2273/3.0=42...(17) HG2 GLU 37 - HE3 LYS 44 far 0 40 0 - 4.3-10.2 HG LEU 34 - HE2 LYS 64 far 0 98 0 - 4.7-7.7 HG LEU 34 - HE3 LYS 64 far 0 98 0 - 5.3-8.1 HB2 ARG 45 - HE3 LYS 44 far 0 50 0 - 5.3-8.9 HG2 GLU 37 - HE2 LYS 64 far 0 78 0 - 5.5-9.3 HG2 GLU 37 - HE3 LYS 64 far 0 78 0 - 5.6-9.2 HD3 LYS 64 - HE3 LYS 44 far 0 60 0 - 6.6-15.3 QB ALA 71 - HE2 LYS 64 far 0 100 0 - 7.6-11.5 HB3 LYS 44 - HE3 LYS 64 far 0 89 0 - 7.9-13.7 QB ALA 71 - HE3 LYS 64 far 0 100 0 - 8.6-11.1 HB3 LYS 44 - HE2 LYS 64 far 0 88 0 - 8.9-13.1 HG LEU 34 - HE3 LYS 44 far 0 56 0 - 9.4-15.0 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 2 assignments used, quality = 1.00: * H LYS 65 + HA LYS 65 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 12 - HA LYS 65 far 0 97 0 - 9.9-14.2 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 3 assignments used, quality = 1.00: * HB2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.9-3.0 3.0=100 QE MET 11 - HA LYS 65 far 0 85 0 - 6.3-11.5 HB2 MET 48 - HA LYS 65 far 0 99 0 - 6.5-7.8 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 2.3-2.8 3.0=100 HB3 MET 48 - HA LYS 65 far 0 90 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 2911 from cnoeabs.peaks (1.45, 3.74, 59.94 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 LYS 65 + HA LYS 65 OK 100 100 100 100 2.4-3.8 3.7=90, 1.8/2912=60...(20) HB3 LYS 64 + HA LYS 65 OK 49 100 65 76 3.7-5.0 4024/2.9=40, ~292=34...(5) HD2 LYS 64 - HA LYS 65 far 0 97 0 - 5.4-7.8 HB3 LEU 34 - HA LYS 65 far 0 73 0 - 8.8-10.7 HG LEU 12 - HA LYS 65 far 0 87 0 - 9.3-13.8 Violated in 5 structures by 0.01 A. Peak 2912 from cnoeabs.peaks (1.26, 3.74, 59.94 ppm; 3.25 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 65 + HA LYS 65 OK 99 100 100 99 2.2-3.7 3.7=67, 816/2.9=43...(22) HB3 LYS 68 + HA LYS 65 OK 37 60 65 94 3.7-4.7 1.8/4177=48, 4.0/1050=31...(12) Violated in 6 structures by 0.03 A. Peak 2913 from cnoeabs.peaks (1.58, 3.74, 59.94 ppm; 3.54 A): 3 out of 4 assignments used, quality = 0.98: HD3 LYS 65 + HA LYS 65 OK 80 100 80 100 2.5-5.0 2.8/2912=46, 4.6=45...(38) * HD2 LYS 65 + HA LYS 65 OK 75 100 75 100 2.3-4.8 2.8/2912=46, 4.6=45...(38) HB2 LYS 68 + HA LYS 65 OK 69 71 100 98 2.4-3.2 1.8/4179=47, 4177=47...(14) HB2 LEU 12 - HA LYS 65 far 0 81 0 - 8.6-14.6 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 = 0.99: * HD3 LYS 65 + HA LYS 65 OK 80 100 80 100 2.5-5.0 2.8/2912=46, 4.6=45...(38) HB2 LYS 68 + HA LYS 65 OK 77 78 100 98 2.4-3.2 4177=52, 1.8/4179=47...(14) HD2 LYS 65 + HA LYS 65 OK 75 100 75 100 2.3-4.8 2.8/2912=46, 4.6=45...(38) HB2 LEU 12 - HA LYS 65 far 0 87 0 - 8.6-14.6 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 = 0.99: * HE2 LYS 65 + HA LYS 65 OK 85 100 85 100 2.5-6.2 5.8=60, 3.8/2912=60...(29) HE3 LYS 65 + HA LYS 65 OK 85 100 85 100 2.3-6.2 5.8=60, 3.8/2912=60...(29) HB3 ASN 63 + HA LYS 65 OK 41 85 50 96 5.0-7.2 5410/2.9=61, ~5411=50...(9) HB2 ASN 18 - HA LYS 65 far 0 78 0 - 6.6-9.5 HB3 TYR 32 - HA LYS 65 far 0 71 0 - 6.9-8.6 HB3 ASN 18 - HA LYS 65 far 0 81 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 2916 from cnoeabs.peaks (2.88, 3.74, 59.94 ppm; 4.90 A): 4 out of 7 assignments used, quality = 0.99: * HE3 LYS 65 + HA LYS 65 OK 85 100 85 100 2.3-6.2 5.8=60, 3.8/2912=60...(29) HE2 LYS 65 + HA LYS 65 OK 85 100 85 100 2.5-6.2 5.8=60, 3.8/2912=60...(29) HB3 ASN 63 + HA LYS 65 OK 36 76 50 96 5.0-7.2 5410/2.9=54, ~5411=50...(9) HB2 ASN 63 + HA LYS 65 OK 23 60 40 95 5.4-7.4 ~5410=52, 5411/2.9=41...(11) HB2 ASN 18 - HA LYS 65 far 0 68 0 - 6.6-9.5 HB3 TYR 32 - HA LYS 65 far 0 60 0 - 6.9-8.6 HB3 ASN 18 - HA LYS 65 far 0 71 0 - 7.3-9.3 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=82...(19) H LYS 65 - HB2 GLU 37 far 0 60 0 - 8.5-11.5 H LEU 12 - HB2 LYS 65 far 0 97 0 - 8.9-13.1 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 3 assignments used, quality = 1.00: * HA LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.9-3.0 3.0=100 HB2 SER 36 - HB2 GLU 37 far 0 47 0 - 5.6-6.4 HA2 GLY 39 - HB2 GLU 37 far 0 46 0 - 6.7-9.0 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 GLU 37 far 0 48 0 - 8.3-10.5 HB3 MET 48 - HB2 LYS 65 far 0 90 0 - 8.8-10.1 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 2.2-3.0 3.0=100 HB3 LYS 64 - HB2 LYS 65 far 0 100 0 - 4.6-5.8 HB3 LEU 34 - HB2 GLU 37 far 0 37 0 - 5.4-6.9 HD2 LYS 64 - HB2 GLU 37 far 0 55 0 - 5.7-8.4 HD2 LYS 44 - HB2 GLU 37 far 0 35 0 - 6.3-10.7 HD2 LYS 64 - HB2 LYS 65 far 0 97 0 - 6.7-9.0 HB3 ARG 45 - HB2 GLU 37 far 0 57 0 - 6.7-9.6 HB3 LYS 64 - HB2 GLU 37 far 0 59 0 - 7.6-10.2 HG LEU 12 - HB2 LYS 65 far 0 87 0 - 8.1-13.2 HB3 ARG 45 - HB2 LYS 65 far 0 99 0 - 9.9-14.0 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 3 assignments used, quality = 1.00: * HG3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 LYS 44 - HB2 GLU 37 far 0 32 0 - 5.7-11.6 HB3 LYS 68 - HB2 LYS 65 far 0 60 0 - 6.5-7.4 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 5 assignments used, quality = 1.00: * HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-4.1 3.5=100 HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.0-4.1 3.5=100 HB2 LYS 68 - HB2 LYS 65 far 0 71 0 - 5.2-5.9 HB2 LEU 12 - HB2 LYS 65 far 0 81 0 - 8.3-13.9 HB2 LYS 68 - HB2 GLU 37 far 0 35 0 - 9.9-12.8 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 5 assignments used, quality = 1.00: * HD3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.0-4.1 3.5=100 HD2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 LYS 68 - HB2 LYS 65 far 0 78 0 - 5.2-5.9 HB2 LEU 12 - HB2 LYS 65 far 0 87 0 - 8.3-13.9 HB2 LYS 68 - HB2 GLU 37 far 0 40 0 - 9.9-12.8 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: * HE2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 3.0-4.7 5.1=78, 1.8/2989=45...(49) HE3 LYS 65 + HB2 LYS 65 OK 100 100 100 100 2.7-5.1 5.1=78, 1.8/2979=45...(45) HB3 ASN 63 + HB2 LYS 65 OK 71 85 100 84 3.0-5.5 5410/813=56, 308/302=46...(6) HB2 ASN 18 - HB2 LYS 65 far 0 78 0 - 7.5-10.3 HB3 ASN 63 - HB2 GLU 37 far 0 44 0 - 7.8-11.3 HB3 ASN 18 - HB2 LYS 65 far 0 81 0 - 8.0-10.5 HB3 TYR 32 - HB2 LYS 65 far 0 71 0 - 9.8-11.5 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 2.7-5.1 5.1=78, 1.8/2979=45...(45) HE2 LYS 65 + HB2 LYS 65 OK 100 100 100 100 3.0-4.7 5.1=78, 1.8/2989=45...(49) HB3 ASN 63 + HB2 LYS 65 OK 62 76 100 82 3.0-5.5 5410/813=50, 308/302=46...(6) HB2 ASN 63 + HB2 LYS 65 OK 43 60 100 72 3.7-5.5 5411/813=39, 309/302=22...(9) HB2 ASN 18 - HB2 LYS 65 far 0 68 0 - 7.5-10.3 HB2 ASN 63 - HB2 GLU 37 far 0 29 0 - 7.6-11.0 HB3 ASN 63 - HB2 GLU 37 far 0 38 0 - 7.8-11.3 HB3 ASN 18 - HB2 LYS 65 far 0 71 0 - 8.0-10.5 HB3 TYR 32 - HB2 LYS 65 far 0 60 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2927 from cnoeabs.peaks (7.85, 1.74, 31.71 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * H LYS 65 + HB3 LYS 65 OK 100 100 100 100 3.0-3.6 814=100, 813/1.8=85...(19) H LEU 12 - HB3 LYS 65 far 0 97 0 - 8.3-13.0 H PHE 80 - HB3 GLN 55 far 0 74 0 - 8.5-10.5 Violated in 19 structures by 0.21 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 2.3-2.8 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 9 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 - 4.8-6.8 QE MET 11 - HB3 LYS 65 far 0 85 0 - 5.2-10.5 HG2 GLU 51 - HB3 GLN 55 far 0 70 0 - 5.3-8.0 HG3 GLU 51 - HB3 GLN 55 far 0 68 0 - 5.5-7.1 QB ALA 74 - HB3 GLN 55 far 0 84 0 - 6.4-7.9 HB2 MET 48 - HB3 LYS 65 far 0 99 0 - 8.5-10.0 HB2 LYS 91 - HB3 GLN 55 far 0 90 0 - 8.7-31.8 HB2 ARG 27 - HB3 GLN 55 far 0 84 0 - 8.9-11.4 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 6 assignments used, quality = 1.00: * HG2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 LYS 78 - HB3 GLN 55 poor 9 85 35 31 4.0-7.4 5827/5188=19, 3327/5189=15 HB3 LYS 64 - HB3 LYS 65 far 0 100 0 - 5.0-6.3 HD2 LYS 64 - HB3 LYS 65 far 0 97 0 - 7.6-9.6 HG LEU 12 - HB3 LYS 65 far 0 87 0 - 7.8-12.5 HG2 ARG 27 - HB3 GLN 55 far 0 52 0 - 9.7-11.9 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 2.5-3.0 3.0=100 HB3 LYS 68 - HB3 LYS 65 far 0 60 0 - 5.5-6.5 HG3 LYS 56 - HB3 GLN 55 far 0 78 0 - 5.6-7.3 HB2 LEU 79 - HB3 GLN 55 far 0 84 0 - 6.8-8.9 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 2.0-4.0 3.5=100 HD3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-4.1 3.5=100 HB2 LYS 68 - HB3 LYS 65 far 0 71 0 - 4.5-5.2 HB2 LEU 12 - HB3 LYS 65 far 0 81 0 - 7.3-13.4 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 2.1-4.1 3.5=100 HD2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-4.0 3.5=100 HB2 LYS 68 - HB3 LYS 65 far 0 78 0 - 4.5-5.2 HB2 LEU 12 - HB3 LYS 65 far 0 87 0 - 7.3-13.4 Violated in 0 structures by 0.00 A. Peak 2935 from cnoeabs.peaks (2.88, 1.74, 31.71 ppm; 4.77 A): 4 out of 7 assignments used, quality = 1.00: * HE2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-5.1 5.1=82, 2979/1.8=46...(45) HE3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-5.5 5.1=82, 2989/1.8=46...(42) HB3 ASN 63 + HB3 LYS 65 OK 42 85 55 91 4.6-7.1 5410/814=57, 308/303=46...(8) HB2 ASP 53 + HB3 GLN 55 OK 34 78 50 87 4.3-7.4 5209/4.5=48, 5148/4.5=41...(6) HB2 ASN 18 - HB3 LYS 65 far 0 78 0 - 6.0-8.6 HB3 ASN 18 - HB3 LYS 65 far 0 81 0 - 6.5-8.8 HB3 TYR 32 - HB3 LYS 65 far 0 71 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2936 from cnoeabs.peaks (2.88, 1.74, 31.71 ppm; 4.77 A): 4 out of 8 assignments used, quality = 1.00: * HE3 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.0-5.5 5.1=82, 2989/1.8=46...(42) HE2 LYS 65 + HB3 LYS 65 OK 100 100 100 100 2.1-5.1 5.1=82, 2979/1.8=46...(45) HB3 ASN 63 + HB3 LYS 65 OK 37 76 55 89 4.6-7.1 5410/814=51, 308/303=46...(8) HB2 ASP 53 + HB3 GLN 55 OK 37 84 50 89 4.3-7.4 5209/4.5=49, 5148/4.5=44...(6) HB2 ASN 63 - HB3 LYS 65 poor 12 60 20 - 5.3-7.2 HB2 ASN 18 - HB3 LYS 65 far 0 68 0 - 6.0-8.6 HB3 ASN 18 - HB3 LYS 65 far 0 71 0 - 6.5-8.8 HB3 TYR 32 - HB3 LYS 65 far 0 60 0 - 9.3-10.9 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 2 assignments used, quality = 1.00: * H LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.4-4.4 816/1.8=79, 813/3.0=78...(18) H LEU 12 - HG2 LYS 65 far 0 97 0 - 8.6-15.2 Violated in 3 structures by 0.05 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 2.4-3.8 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 4 assignments used, quality = 1.00: * HB2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 11 - HG2 LYS 65 far 0 85 0 - 6.6-12.4 HB2 MET 48 - HG2 LYS 65 far 0 99 0 - 8.6-11.4 HB2 LYS 44 - HG2 LYS 65 far 0 65 0 - 9.9-17.6 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 2.2-2.9 3.0=100 HB3 MET 48 - HG2 LYS 65 far 0 90 0 - 8.9-11.3 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 - 5.4-8.5 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 4 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 - 4.6-7.0 HB2 LEU 12 - HG2 LYS 65 far 0 81 0 - 8.4-15.8 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 4 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 - 4.6-7.0 HB2 LEU 12 - HG2 LYS 65 far 0 87 0 - 8.4-15.8 Violated in 0 structures by 0.00 A. Peak 2945 from cnoeabs.peaks (2.88, 1.45, 25.33 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-4.1 3.8=100 HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=100 HB3 ASN 63 - HG2 LYS 65 far 8 85 10 - 3.9-7.5 HB2 ASN 18 - HG2 LYS 65 far 0 78 0 - 5.0-10.8 HB3 ASN 18 - HG2 LYS 65 far 0 81 0 - 6.2-10.9 HB3 TYR 32 - HG2 LYS 65 far 0 71 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 2946 from cnoeabs.peaks (2.88, 1.45, 25.33 ppm; 3.82 A): 2 out of 7 assignments used, quality = 1.00: * HE3 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-4.2 3.8=100 HE2 LYS 65 + HG2 LYS 65 OK 100 100 100 100 2.3-4.1 3.8=100 HB2 ASN 63 - HG2 LYS 65 poor 15 60 25 - 3.7-7.8 HB3 ASN 63 - HG2 LYS 65 far 8 76 10 - 3.9-7.5 HB2 ASN 18 - HG2 LYS 65 far 0 68 0 - 5.0-10.8 HB3 ASN 18 - HG2 LYS 65 far 0 71 0 - 6.2-10.9 HB3 TYR 32 - HG2 LYS 65 far 0 60 0 - 8.6-12.1 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 2 assignments used, quality = 1.00: * H LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-4.1 816=100, 813/3.0=88...(18) H LEU 12 - HG3 LYS 65 far 0 97 0 - 8.3-15.7 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 2.2-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2949 from cnoeabs.peaks (1.79, 1.26, 25.33 ppm; 3.51 A): 3 out of 10 assignments used, quality = 1.00: * HB2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 51 + HG3 LYS 56 OK 36 66 55 99 2.0-5.3 5216/1.8=33, 3.0/5218=28...(25) HG2 GLU 51 + HG3 LYS 56 OK 20 69 30 99 3.6-6.6 ~5216=39, 1.8/5081=32...(26) QE MET 11 - HG3 LYS 65 far 0 85 0 - 6.1-12.7 HB3 GLU 33 - HG3 LYS 56 far 0 53 0 - 6.9-8.9 HB2 LYS 31 - HG3 LYS 56 far 0 90 0 - 7.7-11.0 QB ALA 74 - HG3 LYS 56 far 0 82 0 - 8.6-10.3 HB2 MET 48 - HG3 LYS 65 far 0 99 0 - 8.7-10.5 HB2 LYS 44 - HG3 LYS 65 far 0 65 0 - 8.8-17.1 HB2 MET 48 - HG3 LYS 56 far 0 88 0 - 9.9-11.9 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 4 assignments used, quality = 1.00: * HB3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLN 55 - HG3 LYS 56 far 0 79 0 - 5.6-7.3 HB3 MET 48 - HG3 LYS 65 far 0 90 0 - 8.7-10.5 HB3 MET 48 - HG3 LYS 56 far 0 76 0 - 9.9-12.2 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 5 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 poor 20 100 20 - 3.1-6.8 HD2 LYS 64 - HG3 LYS 65 far 0 97 0 - 5.5-9.6 HG LEU 12 - HG3 LYS 65 far 0 87 0 - 9.2-15.2 HB3 LEU 34 - HG3 LYS 65 far 0 73 0 - 9.4-12.7 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 2.3-3.0 2.8=100 HD3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 LYS 68 - HG3 LYS 65 far 0 71 0 - 4.7-6.5 HB2 LEU 12 - HG3 LYS 65 far 0 81 0 - 8.3-16.1 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 2.3-3.0 2.8=100 HD2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.3-3.0 2.8=100 HB2 LYS 68 - HG3 LYS 65 far 0 78 0 - 4.7-6.5 HB2 LEU 12 - HG3 LYS 65 far 0 87 0 - 8.3-16.1 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 8 assignments used, quality = 1.00: * HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.1-4.0 3.8=93, 2981/1.8=40...(40) HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-3.8 3.8=93, 2981/1.8=39...(36) HB3 ASN 63 + HG3 LYS 65 OK 23 85 45 61 3.4-6.9 5410/816=28, 308/305=21...(7) HB2 ASN 18 - HG3 LYS 65 far 0 78 0 - 6.3-10.9 HB3 ASN 18 - HG3 LYS 65 far 0 81 0 - 6.7-11.3 HB2 ASP 53 - HG3 LYS 56 far 0 76 0 - 8.1-12.0 HB3 TYR 32 - HG3 LYS 65 far 0 71 0 - 8.8-11.6 HB3 TYR 32 - HG3 LYS 56 far 0 58 0 - 9.4-11.8 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 9 assignments used, quality = 1.00: * HE3 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.0-3.8 3.8=93, 2991/1.8=40...(36) HE2 LYS 65 + HG3 LYS 65 OK 100 100 100 100 2.1-4.0 3.8=93, 2981/1.8=40...(40) HB3 ASN 63 + HG3 LYS 65 OK 20 76 45 59 3.4-6.9 5410/816=25, 308/305=21...(7) HB2 ASN 63 - HG3 LYS 65 poor 18 60 30 - 3.3-8.3 HB2 ASN 18 - HG3 LYS 65 far 0 68 0 - 6.3-10.9 HB3 ASN 18 - HG3 LYS 65 far 0 71 0 - 6.7-11.3 HB2 ASP 53 - HG3 LYS 56 far 0 82 0 - 8.1-12.0 HB3 TYR 32 - HG3 LYS 65 far 0 60 0 - 8.8-11.6 HB3 TYR 32 - HG3 LYS 56 far 0 48 0 - 9.4-11.8 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 7 assignments used, quality = 1.00: * H LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-4.9 813/3.5=88, 814/3.5=87...(21) H LYS 65 + HD3 LYS 65 OK 95 100 95 100 2.2-5.8 813/3.5=88, 814/3.5=87...(21) H LEU 12 - HD3 LYS 14 far 0 96 0 - 6.3-11.2 H LEU 12 - HD2 LYS 14 far 0 95 0 - 7.2-11.7 H LEU 12 - HD3 LYS 65 far 0 96 0 - 7.5-15.9 H LEU 12 - HD2 LYS 65 far 0 97 0 - 8.2-14.2 HD21 ASN 24 - HD3 LYS 65 far 0 70 0 - 9.9-16.6 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 2.3-4.8 4.6=94, 2912/2.8=64...(38) HA LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.5-5.0 4.6=94, 2912/2.8=64...(38) 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 13 assignments used, quality = 1.00: * HB2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-4.1 3.5=100 HB2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.0-4.1 3.5=100 QE MET 11 - HD3 LYS 65 far 0 84 0 - 5.6-11.9 QE MET 11 - HD3 LYS 14 far 0 84 0 - 6.3-13.9 QE MET 11 - HD2 LYS 65 far 0 85 0 - 6.6-12.7 QE MET 11 - HD2 LYS 14 far 0 83 0 - 6.9-14.2 HB2 MET 48 - HD2 LYS 65 far 0 99 0 - 8.0-11.8 HB2 MET 48 - HD3 LYS 65 far 0 99 0 - 8.8-11.7 HG LEU 76 - HD2 LYS 14 far 0 81 0 - 9.2-23.8 HG LEU 76 - HD3 LYS 14 far 0 81 0 - 9.3-24.6 QB ALA 74 - HD3 LYS 14 far 0 95 0 - 9.6-23.4 HG3 GLU 37 - HD3 LYS 65 far 0 100 0 - 9.7-15.1 HG3 GLU 37 - HD2 LYS 65 far 0 100 0 - 9.8-15.7 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 2.0-4.0 3.5=97, 814/817=21...(44) HB3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.1-4.1 3.5=97, 814/817=27...(44) HB2 LYS 17 - HD2 LYS 14 far 0 92 0 - 4.4-14.1 HB3 LYS 17 - HD2 LYS 14 far 0 90 0 - 4.9-14.0 HB2 LYS 17 - HD3 LYS 14 far 0 92 0 - 5.2-14.8 HB3 LYS 17 - HD3 LYS 14 far 0 91 0 - 5.9-14.8 HB2 LEU 73 - HD2 LYS 14 far 0 85 0 - 6.6-22.2 HB2 LEU 73 - HD3 LYS 14 far 0 86 0 - 7.0-22.9 HB3 MET 48 - HD2 LYS 65 far 0 90 0 - 7.9-12.1 HB3 MET 48 - HD3 LYS 65 far 0 90 0 - 8.9-12.0 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 10 100 10 - 3.2-7.1 HB3 LYS 64 - HD3 LYS 65 far 5 99 5 - 3.3-8.4 HD2 LYS 64 - HD3 LYS 65 far 0 97 0 - 5.5-11.5 HD2 LYS 64 - HD2 LYS 65 far 0 97 0 - 5.6-10.6 HB3 LEU 76 - HD3 LYS 14 far 0 87 0 - 7.2-24.7 HB3 LEU 76 - HD2 LYS 14 far 0 87 0 - 7.2-23.8 HG LEU 12 - HD3 LYS 14 far 0 86 0 - 7.3-12.7 HG LEU 12 - HD3 LYS 65 far 0 86 0 - 7.5-15.1 HG LEU 12 - HD2 LYS 14 far 0 85 0 - 7.6-12.7 HB3 LEU 34 - HD2 LYS 65 far 0 73 0 - 8.9-14.0 HG LEU 12 - HD2 LYS 65 far 0 87 0 - 9.0-14.9 HB3 LEU 34 - HD3 LYS 65 far 0 73 0 - 9.3-14.7 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 10 assignments used, quality = 1.00: * HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 LYS 17 - HD2 LYS 14 far 0 98 0 - 4.2-14.3 HB3 LYS 68 - HD2 LYS 65 far 0 60 0 - 5.3-8.8 HG3 LYS 17 - HD3 LYS 14 far 0 98 0 - 5.5-14.8 HB3 LYS 68 - HD3 LYS 65 far 0 60 0 - 5.8-8.5 HG2 LYS 17 - HD2 LYS 14 far 0 69 0 - 5.9-14.0 HG2 LYS 17 - HD3 LYS 14 far 0 70 0 - 7.2-14.7 HB3 LEU 23 - HD2 LYS 14 far 0 99 0 - 9.5-23.0 HG3 LYS 17 - HD3 LYS 65 far 0 99 0 - 9.9-17.3 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; 2.74 A): 6 out of 18 assignments used, quality = 1.00: * HE2 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.3-3.0 3.0=80, 2981/2.8=18...(38) HE2 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.5-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 14 + HD3 LYS 14 OK 55 59 100 93 2.5-3.0 3.0=78, 1.8/1289=12...(20) HE3 LYS 14 + HD2 LYS 14 OK 54 58 100 93 2.2-3.0 3.0=78, 1.8/1289=12...(20) HB3 ASN 63 - HD2 LYS 65 far 8 85 10 - 2.5-8.2 HB3 ASN 63 - HD3 LYS 65 far 4 84 5 - 2.4-8.3 HB2 ASN 18 - HD3 LYS 65 far 0 78 0 - 5.5-10.8 HE3 LYS 17 - HD2 LYS 14 far 0 69 0 - 6.0-15.7 HB3 ASN 18 - HD3 LYS 65 far 0 80 0 - 6.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 78 0 - 6.5-11.9 HB3 ASN 18 - HD2 LYS 65 far 0 81 0 - 6.6-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 71 0 - 7.5-12.6 HE3 LYS 17 - HD3 LYS 14 far 0 70 0 - 7.6-16.5 HB3 PHE 80 - HD2 LYS 14 far 0 58 0 - 8.7-26.2 HB3 TYR 32 - HD3 LYS 65 far 0 70 0 - 8.7-12.7 HB3 PHE 80 - HD3 LYS 14 far 0 59 0 - 9.4-27.3 Violated in 0 structures by 0.00 A. Peak 2966 from cnoeabs.peaks (2.88, 1.58, 28.78 ppm; 2.74 A): 8 out of 22 assignments used, quality = 1.00: * HE3 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2991/2.8=18...(38) HE3 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.5-3.0 3.0=80, 2991/2.8=18...(38) HE2 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.3-3.0 3.0=80, 2981/2.8=18...(38) HE2 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 14 + HD3 LYS 14 OK 65 70 100 94 2.5-3.0 3.0=78, 1.8/1289=12...(20) HE3 LYS 14 + HD2 LYS 14 OK 65 69 100 94 2.2-3.0 3.0=78, 1.8/1289=12...(20) HE2 LYS 14 + HD3 LYS 14 OK 58 62 100 94 2.2-3.0 3.0=78, 1.8/1289=12...(20) HE2 LYS 14 + HD2 LYS 14 OK 57 61 100 94 2.5-3.0 3.0=78, 1.8/1289=12...(20) HB3 ASN 63 - HD2 LYS 65 far 8 76 10 - 2.5-8.2 HB3 ASN 63 - HD3 LYS 65 far 4 75 5 - 2.4-8.3 HB2 ASN 63 - HD2 LYS 65 far 3 60 5 - 2.9-8.3 HB2 ASN 63 - HD3 LYS 65 far 3 60 5 - 3.5-8.3 HB2 ASN 18 - HD3 LYS 65 far 0 68 0 - 5.5-10.8 HE3 LYS 17 - HD2 LYS 14 far 0 58 0 - 6.0-15.7 HB3 ASN 18 - HD3 LYS 65 far 0 70 0 - 6.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 68 0 - 6.5-11.9 HB3 ASN 18 - HD2 LYS 65 far 0 71 0 - 6.6-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 60 0 - 7.5-12.6 HE3 LYS 17 - HD3 LYS 14 far 0 59 0 - 7.6-16.5 HB3 PHE 80 - HD2 LYS 14 far 0 69 0 - 8.7-26.2 HB3 TYR 32 - HD3 LYS 65 far 0 60 0 - 8.7-12.7 HB3 PHE 80 - HD3 LYS 14 far 0 70 0 - 9.4-27.3 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 7 assignments used, quality = 1.00: H LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-4.9 813/3.5=88, 814/3.5=87...(21) * H LYS 65 + HD3 LYS 65 OK 95 100 95 100 2.2-5.8 813/3.5=88, 814/3.5=87...(21) H LEU 12 - HD3 LYS 14 far 0 96 0 - 6.3-11.2 H LEU 12 - HD2 LYS 14 far 0 96 0 - 7.2-11.7 H LEU 12 - HD3 LYS 65 far 0 97 0 - 7.5-15.9 H LEU 12 - HD2 LYS 65 far 0 96 0 - 8.2-14.2 HD21 ASN 24 - HD3 LYS 65 far 0 71 0 - 9.9-16.6 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 2.5-5.0 4.6=94, 2912/2.8=64...(38) HA LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-4.8 4.6=94, 2912/2.8=64...(38) 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 13 assignments used, quality = 1.00: * HB2 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.0-4.1 3.5=100 HB2 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.2-4.1 3.5=100 QE MET 11 - HD3 LYS 65 far 0 85 0 - 5.6-11.9 QE MET 11 - HD3 LYS 14 far 0 85 0 - 6.3-13.9 QE MET 11 - HD2 LYS 65 far 0 84 0 - 6.6-12.7 QE MET 11 - HD2 LYS 14 far 0 84 0 - 6.9-14.2 HB2 MET 48 - HD2 LYS 65 far 0 99 0 - 8.0-11.8 HB2 MET 48 - HD3 LYS 65 far 0 99 0 - 8.8-11.7 HG LEU 76 - HD2 LYS 14 far 0 82 0 - 9.2-23.8 HG LEU 76 - HD3 LYS 14 far 0 83 0 - 9.3-24.6 QB ALA 74 - HD3 LYS 14 far 0 95 0 - 9.6-23.4 HG3 GLU 37 - HD3 LYS 65 far 0 100 0 - 9.7-15.1 HG3 GLU 37 - HD2 LYS 65 far 0 100 0 - 9.8-15.7 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 2.1-4.1 3.5=97, 814/818=27...(44) HB3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.0-4.0 3.5=97, 814/817=21...(44) HB2 LYS 17 - HD2 LYS 14 far 0 93 0 - 4.4-14.1 HB3 LYS 17 - HD2 LYS 14 far 0 91 0 - 4.9-14.0 HB2 LYS 17 - HD3 LYS 14 far 0 93 0 - 5.2-14.8 HB3 LYS 17 - HD3 LYS 14 far 0 92 0 - 5.9-14.8 HB2 LEU 73 - HD2 LYS 14 far 0 86 0 - 6.6-22.2 HB2 LEU 73 - HD3 LYS 14 far 0 87 0 - 7.0-22.9 HB3 MET 48 - HD2 LYS 65 far 0 90 0 - 7.9-12.1 HB3 MET 48 - HD3 LYS 65 far 0 90 0 - 8.9-12.0 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 10 99 10 - 3.2-7.1 HB3 LYS 64 - HD3 LYS 65 far 5 100 5 - 3.3-8.4 HD2 LYS 64 - HD3 LYS 65 far 0 97 0 - 5.5-11.5 HD2 LYS 64 - HD2 LYS 65 far 0 97 0 - 5.6-10.6 HB3 LEU 76 - HD3 LYS 14 far 0 88 0 - 7.2-24.7 HB3 LEU 76 - HD2 LYS 14 far 0 88 0 - 7.2-23.8 HG LEU 12 - HD3 LYS 14 far 0 87 0 - 7.3-12.7 HG LEU 12 - HD3 LYS 65 far 0 87 0 - 7.5-15.1 HG LEU 12 - HD2 LYS 14 far 0 86 0 - 7.6-12.7 HB3 LEU 34 - HD2 LYS 65 far 0 73 0 - 8.9-14.0 HG LEU 12 - HD2 LYS 65 far 0 86 0 - 9.0-14.9 HB3 LEU 34 - HD3 LYS 65 far 0 73 0 - 9.3-14.7 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 10 assignments used, quality = 1.00: * HG3 LYS 65 + HD3 LYS 65 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 LYS 65 + HD2 LYS 65 OK 100 100 100 100 2.3-3.0 2.8=100 HG3 LYS 17 - HD2 LYS 14 far 0 99 0 - 4.2-14.3 HB3 LYS 68 - HD2 LYS 65 far 0 60 0 - 5.3-8.8 HG3 LYS 17 - HD3 LYS 14 far 0 99 0 - 5.5-14.8 HB3 LYS 68 - HD3 LYS 65 far 0 60 0 - 5.8-8.5 HG2 LYS 17 - HD2 LYS 14 far 0 70 0 - 5.9-14.0 HG2 LYS 17 - HD3 LYS 14 far 0 71 0 - 7.2-14.7 HB3 LEU 23 - HD2 LYS 14 far 0 100 0 - 9.5-23.0 HG3 LYS 17 - HD3 LYS 65 far 0 99 0 - 9.9-17.3 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; 2.74 A): 6 out of 18 assignments used, quality = 1.00: * HE2 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2981/2.8=18...(38) HE2 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.3-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.5-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 14 + HD3 LYS 14 OK 56 60 100 93 2.5-3.0 3.0=78, 1.8/1289=12...(20) HE3 LYS 14 + HD2 LYS 14 OK 56 60 100 93 2.2-3.0 3.0=78, 1.8/1289=12...(20) HB3 ASN 63 - HD2 LYS 65 far 8 84 10 - 2.5-8.2 HB3 ASN 63 - HD3 LYS 65 far 4 85 5 - 2.4-8.3 HB2 ASN 18 - HD3 LYS 65 far 0 78 0 - 5.5-10.8 HE3 LYS 17 - HD2 LYS 14 far 0 70 0 - 6.0-15.7 HB3 ASN 18 - HD3 LYS 65 far 0 81 0 - 6.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 78 0 - 6.5-11.9 HB3 ASN 18 - HD2 LYS 65 far 0 80 0 - 6.6-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 70 0 - 7.5-12.6 HE3 LYS 17 - HD3 LYS 14 far 0 71 0 - 7.6-16.5 HB3 PHE 80 - HD2 LYS 14 far 0 60 0 - 8.7-26.2 HB3 TYR 32 - HD3 LYS 65 far 0 71 0 - 8.7-12.7 HB3 PHE 80 - HD3 LYS 14 far 0 60 0 - 9.4-27.3 Violated in 0 structures by 0.00 A. Peak 2976 from cnoeabs.peaks (2.88, 1.58, 28.78 ppm; 2.74 A): 8 out of 22 assignments used, quality = 1.00: * HE3 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.5-3.0 3.0=80, 2991/2.8=18...(38) HE3 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2991/2.8=18...(38) HE2 LYS 65 + HD3 LYS 65 OK 98 100 100 98 2.2-3.0 3.0=80, 2981/2.8=18...(38) HE2 LYS 65 + HD2 LYS 65 OK 98 100 100 98 2.3-3.0 3.0=80, 2981/2.8=18...(38) HE3 LYS 14 + HD3 LYS 14 OK 66 71 100 94 2.5-3.0 3.0=78, 1.8/1289=12...(20) HE3 LYS 14 + HD2 LYS 14 OK 66 70 100 94 2.2-3.0 3.0=78, 1.8/1289=12...(20) HE2 LYS 14 + HD3 LYS 14 OK 59 63 100 94 2.2-3.0 3.0=78, 1.8/1289=12...(20) HE2 LYS 14 + HD2 LYS 14 OK 59 62 100 94 2.5-3.0 3.0=78, 1.8/1289=12...(20) HB3 ASN 63 - HD2 LYS 65 far 8 75 10 - 2.5-8.2 HB3 ASN 63 - HD3 LYS 65 far 4 76 5 - 2.4-8.3 HB2 ASN 63 - HD3 LYS 65 far 3 60 5 - 3.5-8.3 HB2 ASN 63 - HD2 LYS 65 far 3 60 5 - 2.9-8.3 HB2 ASN 18 - HD3 LYS 65 far 0 68 0 - 5.5-10.8 HE3 LYS 17 - HD2 LYS 14 far 0 60 0 - 6.0-15.7 HB3 ASN 18 - HD3 LYS 65 far 0 71 0 - 6.3-11.0 HB2 ASN 18 - HD2 LYS 65 far 0 68 0 - 6.5-11.9 HB3 ASN 18 - HD2 LYS 65 far 0 70 0 - 6.6-11.7 HB3 TYR 32 - HD2 LYS 65 far 0 60 0 - 7.5-12.6 HE3 LYS 17 - HD3 LYS 14 far 0 60 0 - 7.6-16.5 HB3 PHE 80 - HD2 LYS 14 far 0 70 0 - 8.7-26.2 HB3 TYR 32 - HD3 LYS 65 far 0 60 0 - 8.7-12.7 HB3 PHE 80 - HD3 LYS 14 far 0 71 0 - 9.4-27.3 Violated in 0 structures by 0.00 A. Peak 2977 from cnoeabs.peaks (7.85, 2.88, 41.78 ppm; 4.53 A): 2 out of 8 assignments used, quality = 0.98: * H LYS 65 + HE2 LYS 65 OK 85 100 85 100 3.0-5.9 816/3.8=66, 2937/3.8=64...(18) H LYS 65 + HE3 LYS 65 OK 85 100 85 100 2.9-5.9 816/3.8=66, 2937/3.8=64...(20) H LEU 12 - HE3 LYS 14 far 0 54 0 - 5.7-13.3 H LEU 12 - HE2 LYS 65 far 0 97 0 - 9.2-15.6 HD21 ASN 24 - HE2 LYS 65 far 0 71 0 - 9.4-18.5 H LEU 12 - HE3 LYS 17 far 0 65 0 - 9.5-13.8 H LEU 12 - HE3 LYS 65 far 0 96 0 - 9.7-15.4 H PHE 80 - HE3 LYS 14 far 0 46 0 - 9.7-29.9 Violated in 4 structures by 0.01 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 2.5-6.2 5.8=100 HA LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.3-6.2 5.8=100 Violated in 0 structures by 0.00 A. Peak 2979 from cnoeabs.peaks (1.79, 2.88, 41.78 ppm; 4.17 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 3.0-4.7 5.1=55, 3.0/2981=37...(49) HB2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.7-5.1 5.1=55, 3.0/2981=37...(45) QE MET 11 - HE3 LYS 17 far 0 53 0 - 6.3-15.8 QE MET 11 - HE3 LYS 14 far 0 45 0 - 6.9-15.5 QE MET 11 - HE3 LYS 65 far 0 84 0 - 7.6-14.3 QE MET 11 - HE2 LYS 65 far 0 85 0 - 7.9-13.7 HB2 MET 48 - HE3 LYS 65 far 0 99 0 - 8.0-12.8 HG LEU 76 - HE3 LYS 14 far 0 43 0 - 8.4-25.5 HB2 MET 48 - HE2 LYS 65 far 0 99 0 - 8.5-13.0 HB2 LYS 44 - HE3 LYS 65 far 0 65 0 - 9.6-20.7 HG LEU 76 - HE3 LYS 17 far 0 52 0 - 9.6-15.1 Violated in 2 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 2.1-5.1 5.1=67, 1.8/2979=42...(45) HB3 LYS 65 + HE3 LYS 65 OK 95 100 95 100 2.0-5.5 5.1=67, 1.8/2979=42...(42) HB3 LYS 17 + HE3 LYS 17 OK 60 60 100 100 4.1-5.2 5.0=71, ~1403=31...(42) HB2 LYS 17 + HE3 LYS 17 OK 52 61 85 100 3.5-5.5 5.0=71, ~1403=31...(42) HB2 LYS 17 - HE3 LYS 14 far 0 51 0 - 5.8-16.1 HB3 LYS 17 - HE3 LYS 14 far 0 50 0 - 6.2-15.9 HB2 LEU 73 - HE3 LYS 14 far 0 46 0 - 7.3-23.5 HB3 MET 48 - HE3 LYS 65 far 0 90 0 - 8.0-12.6 HB3 MET 48 - HE2 LYS 65 far 0 90 0 - 8.4-13.4 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 14 assignments used, quality = 1.00: * HG2 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.3-4.1 3.8=71, 1.8/2956=28...(43) HG2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.3-4.2 3.8=71, 1.8/2956=28...(39) HB3 LYS 64 - HE2 LYS 65 far 5 100 5 - 4.0-7.8 HB3 LYS 64 - HE3 LYS 65 lone 5 99 25 19 2.9-7.2 4024/2977=12, 2911/5.8=6 HD2 LYS 64 - HE2 LYS 65 far 0 97 0 - 5.8-10.6 HG LEU 12 - HE3 LYS 17 far 0 55 0 - 5.8-11.8 HD2 LYS 64 - HE3 LYS 65 far 0 97 0 - 5.8-10.1 HB3 LEU 76 - HE3 LYS 14 far 0 47 0 - 6.4-25.3 HG LEU 12 - HE3 LYS 14 far 0 46 0 - 8.0-14.5 HG LEU 12 - HE2 LYS 65 far 0 87 0 - 8.5-15.0 HB3 LEU 34 - HE3 LYS 65 far 0 73 0 - 9.1-14.6 HG LEU 12 - HE3 LYS 65 far 0 86 0 - 9.1-15.2 HB3 LEU 76 - HE3 LYS 17 far 0 57 0 - 9.3-15.9 HD2 LYS 44 - HE3 LYS 65 far 0 70 0 - 9.6-20.5 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 + HE2 LYS 65 OK 99 100 100 99 2.1-4.0 3.8=67, 1.8/2981=33...(40) HG3 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.0-3.8 3.8=67, 1.8/2981=33...(36) HG3 LYS 17 + HE3 LYS 17 OK 68 68 100 99 2.1-4.0 3.9=57, 1377/1.8=35...(38) HG2 LYS 17 + HE3 LYS 17 OK 42 43 100 99 2.1-4.1 3.9=57, 1.8/1378=25...(37) HB3 LYS 68 - HE2 LYS 65 far 0 60 0 - 4.7-10.3 HB3 LYS 68 - HE3 LYS 65 far 0 59 0 - 5.7-10.1 HG3 LYS 17 - HE3 LYS 14 far 0 58 0 - 6.7-15.9 HG2 LYS 17 - HE3 LYS 14 far 0 35 0 - 8.2-15.2 HB3 LEU 23 - HE3 LYS 14 far 0 59 0 - 8.6-24.8 HB3 LEU 23 - HE3 LYS 17 far 0 70 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 2983 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.56 A): 6 out of 16 assignments used, quality = 1.00: * HD2 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.3-3.0 3.0=65, 2.8/2981=15...(35) HD3 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2981=15...(35) HD2 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2981=15...(37) HD3 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.5-3.0 3.0=65, 2.8/2981=15...(37) HD3 LYS 14 + HE3 LYS 14 OK 50 59 100 85 2.5-3.0 3.0=63, 1281/1.8=11...(18) HD2 LYS 14 + HE3 LYS 14 OK 50 58 100 86 2.2-3.0 3.0=63, 1281/1.8=11...(18) HB2 LEU 87 - HE3 LYS 14 far 0 42 0 - 3.8-23.7 HB2 LYS 68 - HE2 LYS 65 far 0 71 0 - 4.1-8.9 HB2 LYS 68 - HE3 LYS 65 far 0 70 0 - 4.4-8.6 HD2 LYS 14 - HE3 LYS 17 far 0 69 0 - 6.0-15.7 HB2 LEU 12 - HE3 LYS 14 far 0 42 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 52 0 - 7.2-24.7 HD3 LYS 14 - HE3 LYS 17 far 0 70 0 - 7.6-16.5 HG LEU 85 - HE3 LYS 14 far 0 32 0 - 7.6-24.6 HB2 LEU 12 - HE3 LYS 17 far 0 50 0 - 7.8-11.7 HB2 LEU 12 - HE2 LYS 65 far 0 81 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 2984 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.56 A): 6 out of 17 assignments used, quality = 1.00: * HD3 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2981=15...(35) HD2 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.3-3.0 3.0=65, 2.8/2981=15...(35) HD3 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.5-3.0 3.0=65, 2.8/2981=15...(37) HD2 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2981=15...(37) HD3 LYS 14 + HE3 LYS 14 OK 51 60 100 85 2.5-3.0 3.0=63, 1271/1.8=11...(18) HD2 LYS 14 + HE3 LYS 14 OK 51 60 100 86 2.2-3.0 3.0=63, 1271/1.8=11...(18) HB2 LEU 87 - HE3 LYS 14 far 0 46 0 - 3.8-23.7 HB2 LYS 68 - HE2 LYS 65 far 0 78 0 - 4.1-8.9 HB2 LYS 68 - HE3 LYS 65 far 0 77 0 - 4.4-8.6 HG LEU 87 - HE3 LYS 14 far 0 29 0 - 5.0-21.7 HD2 LYS 14 - HE3 LYS 17 far 0 70 0 - 6.0-15.7 HB2 LEU 12 - HE3 LYS 14 far 0 46 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 55 0 - 7.2-24.7 HD3 LYS 14 - HE3 LYS 17 far 0 71 0 - 7.6-16.5 HG LEU 85 - HE3 LYS 14 far 0 37 0 - 7.6-24.6 HB2 LEU 12 - HE3 LYS 17 far 0 55 0 - 7.8-11.7 HB2 LEU 12 - HE2 LYS 65 far 0 87 0 - 9.6-16.0 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; 4.17 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LYS 65 + HE3 LYS 65 OK 100 100 100 100 2.7-5.1 5.1=55, 3.0/2991=37...(45) HB2 LYS 65 + HE2 LYS 65 OK 100 100 100 100 3.0-4.7 5.1=55, 3.0/2991=37...(49) QE MET 11 - HE2 LYS 14 far 0 47 0 - 6.2-15.0 QE MET 11 - HE3 LYS 17 far 0 45 0 - 6.3-15.8 QE MET 11 - HE3 LYS 14 far 0 53 0 - 6.9-15.5 QE MET 11 - HE3 LYS 65 far 0 85 0 - 7.6-14.3 QE MET 11 - HE2 LYS 65 far 0 84 0 - 7.9-13.7 HB2 MET 48 - HE3 LYS 65 far 0 99 0 - 8.0-12.8 HG LEU 76 - HE2 LYS 14 far 0 45 0 - 8.3-24.8 HG LEU 76 - HE3 LYS 14 far 0 52 0 - 8.4-25.5 HB2 MET 48 - HE2 LYS 65 far 0 99 0 - 8.5-13.0 HB2 LYS 44 - HE3 LYS 65 far 0 65 0 - 9.6-20.7 HG LEU 76 - HE3 LYS 17 far 0 43 0 - 9.6-15.1 Violated in 2 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 + HE2 LYS 65 OK 100 100 100 100 2.1-5.1 5.1=67, 1.8/2989=42...(45) * HB3 LYS 65 + HE3 LYS 65 OK 95 100 95 100 2.0-5.5 5.1=67, 1.8/2989=42...(42) HB3 LYS 17 + HE3 LYS 17 OK 50 50 100 100 4.1-5.2 5.0=71, ~1403=31...(42) HB2 LYS 17 + HE3 LYS 17 OK 43 51 85 100 3.5-5.5 5.0=71, ~1403=31...(42) HB2 LYS 17 - HE2 LYS 14 far 3 54 5 - 5.2-15.1 HB2 LYS 17 - HE3 LYS 14 far 0 61 0 - 5.8-16.1 HB3 LYS 17 - HE3 LYS 14 far 0 60 0 - 6.2-15.9 HB3 LYS 17 - HE2 LYS 14 far 0 52 0 - 6.5-15.5 HB2 LEU 73 - HE3 LYS 14 far 0 55 0 - 7.3-23.5 HB2 LEU 73 - HE2 LYS 14 far 0 48 0 - 7.9-22.4 HB3 MET 48 - HE3 LYS 65 far 0 90 0 - 8.0-12.6 HB3 MET 48 - HE2 LYS 65 far 0 90 0 - 8.4-13.4 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 16 assignments used, quality = 1.00: * HG2 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.3-4.2 3.8=71, 1.8/2956=28...(39) HG2 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.3-4.1 3.8=71, 1.8/2956=28...(43) HB3 LYS 64 - HE2 LYS 65 far 5 99 5 - 4.0-7.8 HB3 LYS 64 - HE3 LYS 65 lone 5 100 25 19 2.9-7.2 4024/2977=12, 2911/5.8=6 HD2 LYS 64 - HE2 LYS 65 far 0 97 0 - 5.8-10.6 HG LEU 12 - HE3 LYS 17 far 0 46 0 - 5.8-11.8 HD2 LYS 64 - HE3 LYS 65 far 0 97 0 - 5.8-10.1 HB3 LEU 76 - HE3 LYS 14 far 0 57 0 - 6.4-25.3 HB3 LEU 76 - HE2 LYS 14 far 0 50 0 - 6.5-24.7 HG LEU 12 - HE3 LYS 14 far 0 55 0 - 8.0-14.5 HG LEU 12 - HE2 LYS 14 far 0 48 0 - 8.5-13.5 HG LEU 12 - HE2 LYS 65 far 0 86 0 - 8.5-15.0 HB3 LEU 34 - HE3 LYS 65 far 0 73 0 - 9.1-14.6 HG LEU 12 - HE3 LYS 65 far 0 87 0 - 9.1-15.2 HB3 LEU 76 - HE3 LYS 17 far 0 47 0 - 9.3-15.9 HD2 LYS 44 - HE3 LYS 65 far 0 71 0 - 9.6-20.5 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 = 1.00: * HG3 LYS 65 + HE3 LYS 65 OK 99 100 100 99 2.0-3.8 3.8=67, 1.8/2991=33...(36) HG3 LYS 65 + HE2 LYS 65 OK 99 100 100 99 2.1-4.0 3.8=67, 1.8/2991=33...(40) HG3 LYS 17 + HE3 LYS 17 OK 57 58 100 99 2.1-4.0 3.9=57, 1377/1.8=35...(38) HG2 LYS 17 + HE3 LYS 17 OK 35 35 100 99 2.1-4.1 3.9=57, 1367/1.8=24...(37) HB3 LYS 68 - HE2 LYS 65 far 0 59 0 - 4.7-10.3 HB3 LYS 68 - HE3 LYS 65 far 0 60 0 - 5.7-10.1 HG3 LYS 17 - HE2 LYS 14 far 0 60 0 - 6.1-15.4 HG3 LYS 17 - HE3 LYS 14 far 0 68 0 - 6.7-15.9 HG2 LYS 17 - HE2 LYS 14 far 0 37 0 - 7.6-15.3 HG2 LYS 17 - HE3 LYS 14 far 0 43 0 - 8.2-15.2 HB3 LEU 23 - HE3 LYS 14 far 0 70 0 - 8.6-24.8 HB3 LEU 23 - HE3 LYS 17 far 0 59 0 - 9.0-13.9 HB3 LEU 23 - HE2 LYS 14 far 0 62 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 2993 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.56 A): 8 out of 22 assignments used, quality = 1.00: * HD2 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2991=15...(37) HD3 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.5-3.0 3.0=65, 2.8/2991=15...(37) HD2 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.3-3.0 3.0=65, 2.8/2991=15...(35) HD3 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2991=15...(35) HD3 LYS 14 + HE3 LYS 14 OK 60 70 100 86 2.5-3.0 3.0=63, 1281/1.8=11...(18) HD2 LYS 14 + HE3 LYS 14 OK 59 69 100 86 2.2-3.0 3.0=63, 1281/1.8=11...(18) HD3 LYS 14 + HE2 LYS 14 OK 54 62 100 87 2.2-3.0 3.0=63, 1281/1.8=11...(20) HD2 LYS 14 + HE2 LYS 14 OK 53 61 100 87 2.5-3.0 3.0=63, 1281/1.8=11...(20) HB2 LEU 87 - HE3 LYS 14 far 0 50 0 - 3.8-23.7 HB2 LYS 68 - HE2 LYS 65 far 0 70 0 - 4.1-8.9 HB2 LYS 68 - HE3 LYS 65 far 0 71 0 - 4.4-8.6 HB2 LEU 87 - HE2 LYS 14 far 0 44 0 - 4.5-23.7 HD2 LYS 14 - HE3 LYS 17 far 0 58 0 - 6.0-15.7 HB3 LEU 85 - HE2 LYS 14 far 0 55 0 - 6.0-23.5 HB2 LEU 12 - HE2 LYS 14 far 0 44 0 - 6.3-12.5 HB2 LEU 12 - HE3 LYS 14 far 0 50 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 62 0 - 7.2-24.7 HD3 LYS 14 - HE3 LYS 17 far 0 59 0 - 7.6-16.5 HG LEU 85 - HE3 LYS 14 far 0 39 0 - 7.6-24.6 HG LEU 85 - HE2 LYS 14 far 0 34 0 - 7.7-23.7 HB2 LEU 12 - HE3 LYS 17 far 0 42 0 - 7.8-11.7 HB2 LEU 12 - HE2 LYS 65 far 0 80 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 2994 from cnoeabs.peaks (1.58, 2.88, 41.78 ppm; 2.56 A): 8 out of 24 assignments used, quality = 1.00: * HD3 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.5-3.0 3.0=65, 2.8/2991=15...(37) HD3 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2991=15...(35) HD2 LYS 65 + HE3 LYS 65 OK 95 100 100 95 2.2-3.0 3.0=65, 2.8/2991=15...(37) HD2 LYS 65 + HE2 LYS 65 OK 95 100 100 95 2.3-3.0 3.0=65, 2.8/2991=15...(35) HD3 LYS 14 + HE3 LYS 14 OK 61 71 100 86 2.5-3.0 3.0=63, 1271/1.8=11...(18) HD2 LYS 14 + HE3 LYS 14 OK 61 70 100 86 2.2-3.0 3.0=63, 1271/1.8=11...(18) HD3 LYS 14 + HE2 LYS 14 OK 54 63 100 87 2.2-3.0 3.0=63, 1271/1.8=11...(20) HD2 LYS 14 + HE2 LYS 14 OK 54 62 100 87 2.5-3.0 3.0=63, 1271/1.8=11...(20) HB2 LEU 87 - HE3 LYS 14 far 0 55 0 - 3.8-23.7 HB2 LYS 68 - HE2 LYS 65 far 0 77 0 - 4.1-8.9 HB2 LYS 68 - HE3 LYS 65 far 0 78 0 - 4.4-8.6 HB2 LEU 87 - HE2 LYS 14 far 0 48 0 - 4.5-23.7 HG LEU 87 - HE3 LYS 14 far 0 35 0 - 5.0-21.7 HG LEU 87 - HE2 LYS 14 far 0 31 0 - 5.7-22.1 HD2 LYS 14 - HE3 LYS 17 far 0 60 0 - 6.0-15.7 HB3 LEU 85 - HE2 LYS 14 far 0 58 0 - 6.0-23.5 HB2 LEU 12 - HE2 LYS 14 far 0 48 0 - 6.3-12.5 HB2 LEU 12 - HE3 LYS 14 far 0 55 0 - 6.8-13.1 HB3 LEU 85 - HE3 LYS 14 far 0 66 0 - 7.2-24.7 HD3 LYS 14 - HE3 LYS 17 far 0 60 0 - 7.6-16.5 HG LEU 85 - HE3 LYS 14 far 0 45 0 - 7.6-24.6 HG LEU 85 - HE2 LYS 14 far 0 39 0 - 7.7-23.7 HB2 LEU 12 - HE3 LYS 17 far 0 46 0 - 7.8-11.7 HB2 LEU 12 - HE2 LYS 65 far 0 86 0 - 9.6-16.0 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 - 6.9-7.3 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 - 5.9-7.1 HB2 LYS 44 - HA VAL 66 far 0 63 0 - 9.7-15.6 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 2.3-2.5 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 - 7.5-10.8 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 2.6-2.8 823=100, 824/2.1=66...(11) H LYS 64 - HB VAL 66 far 0 60 0 - 5.1-5.8 H LYS 64 - HB3 GLU 37 far 0 40 0 - 5.7-8.3 H LYS 64 - HB2 GLU 37 far 0 29 0 - 5.9-9.1 H VAL 66 - HB2 LYS 44 far 0 38 0 - 8.0-14.5 H VAL 66 - HB3 GLU 37 far 0 78 0 - 9.5-11.9 H VAL 66 - HB2 GLU 37 far 0 59 0 - 9.7-12.6 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 - 9.7-15.6 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 53 60 100 89 2.6-3.5 2.1/4680=47, 4678=44...(12) QD2 LEU 34 + HB2 GLU 37 OK 37 44 100 84 2.7-3.7 4678/1.8=41, ~4680=29...(12) QG2 VAL 66 - HB2 LYS 44 far 0 38 0 - 6.0-12.1 QD2 LEU 34 - HB2 LYS 44 far 0 27 0 - 8.9-11.1 QG2 VAL 66 - HB2 GLU 37 far 0 59 0 - 9.1-11.5 QG2 VAL 66 - HB3 GLU 37 far 0 78 0 - 9.4-10.9 QD2 LEU 34 - HB VAL 66 far 0 85 0 - 9.4-10.8 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 7 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 - 6.5-11.6 HG12 ILE 35 - HB3 GLU 37 far 0 46 0 - 7.1-9.2 HG12 ILE 35 - HB2 GLU 37 far 0 33 0 - 7.6-9.3 QG1 VAL 66 - HB2 GLU 37 far 0 59 0 - 9.4-12.0 QG1 VAL 66 - HB3 GLU 37 far 0 78 0 - 9.5-11.0 QG2 THR 13 - HB VAL 66 far 0 93 0 - 9.7-12.5 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 3 assignments used, quality = 1.00: * H VAL 66 + QG2 VAL 66 OK 100 100 100 100 1.9-2.2 824=100, 823/2.1=68...(15) H LYS 64 - QG2 VAL 66 far 0 60 0 - 4.8-5.5 H GLY 16 - QG2 VAL 66 far 0 63 0 - 9.4-13.6 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 2.3-2.5 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 - 6.0-12.1 HG3 PRO 19 - QG2 VAL 66 far 0 71 0 - 7.1-8.1 HB2 GLU 37 - QG2 VAL 66 far 0 65 0 - 9.1-11.5 HB3 GLU 37 - QG2 VAL 66 far 0 85 0 - 9.4-10.9 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 1.9-2.1 2.1=100 QG2 THR 13 - QG2 VAL 66 far 0 93 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3012 from cnoeabs.peaks (8.26, 1.12, 21.65 ppm; 3.51 A): 1 out of 11 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=82...(14) H GLY 16 - QG2 THR 13 poor 15 44 35 - 3.5-6.7 H GLU 77 - QG2 THR 13 far 4 80 5 - 4.0-17.0 H ALA 86 - QG2 THR 13 far 0 73 0 - 4.6-18.6 H GLU 22 - QG2 THR 13 far 0 41 0 - 4.7-12.3 H ASP 88 - QG2 THR 13 far 0 73 0 - 6.1-21.0 H LYS 64 - QG1 VAL 66 far 0 60 0 - 6.3-6.8 H ASP 88 - QG1 VAL 66 far 0 96 0 - 8.1-29.8 H GLY 16 - QG1 VAL 66 far 0 63 0 - 8.8-13.1 H ALA 86 - QG1 VAL 66 far 0 96 0 - 9.6-25.7 H VAL 66 - QG2 THR 13 far 0 80 0 - 9.6-11.9 Violated in 20 structures by 0.25 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 - 7.5-10.8 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 HG3 PRO 19 + QG2 THR 13 OK 25 50 70 70 2.7-10.3 2.3/4359=17, 2.3/4350=17...(10) HB2 GLU 22 - QG2 THR 13 far 0 80 0 - 4.0-12.0 HG3 PRO 19 - QG1 VAL 66 far 0 71 0 - 5.9-6.8 HB2 LYS 44 - QG1 VAL 66 far 0 63 0 - 6.5-11.6 HB3 PRO 84 - QG2 THR 13 far 0 73 0 - 6.6-17.9 HB3 LYS 78 - QG2 THR 13 far 0 44 0 - 8.4-21.1 HB2 GLU 37 - QG1 VAL 66 far 0 65 0 - 9.4-12.0 HB3 GLU 37 - QG1 VAL 66 far 0 85 0 - 9.5-11.0 HB VAL 66 - QG2 THR 13 far 0 80 0 - 9.7-12.5 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 1.9-2.1 2.1=100 QG2 VAL 66 - QG2 THR 13 far 0 80 0 - 7.7-9.7 QD2 LEU 34 - QG1 VAL 66 far 0 85 0 - 9.3-10.5 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 2.7-2.8 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 6 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 - 4.7-5.0 HG2 LYS 68 - HA ALA 67 far 0 100 0 - 5.9-7.4 QB ALA 89 - HA ALA 67 far 0 92 0 - 6.4-34.3 HB2 LYS 64 - HA ALA 67 far 0 98 0 - 7.5-8.3 HG2 LYS 91 - HA ALA 67 far 0 83 0 - 9.5-38.8 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 2.0-2.2 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 - 8.8-10.5 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 HD2 LYS 65 - HA LYS 68 far 0 71 0 - 7.0-10.6 HG LEU 73 - HA LYS 68 far 0 90 0 - 7.7-9.1 HD3 LYS 65 - HA LYS 68 far 0 78 0 - 7.9-10.2 HG LEU 23 - HA LYS 68 far 0 99 0 - 9.5-10.7 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 2.6-2.9 3.0=100 QB ALA 60 - HA LYS 68 far 0 89 0 - 7.2-8.2 HG3 LYS 65 - HA LYS 68 far 0 60 0 - 7.6-9.2 HG3 LYS 31 - HA LYS 68 far 0 99 0 - 9.2-10.3 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 6 assignments used, quality = 1.00: * HG2 LYS 68 + HA LYS 68 OK 100 100 100 100 2.4-2.7 3.9=79, 1.8/3028=71...(29) QB ALA 67 + HA LYS 68 OK 97 100 100 98 3.7-3.8 4045/3.0=58...(12) QB ALA 69 - HA LYS 68 far 0 89 0 - 5.0-5.0 HB2 LYS 64 - HA LYS 68 far 0 99 0 - 6.4-8.7 QB ALA 89 - HA LYS 68 far 0 96 0 - 8.3-32.0 HB3 LYS 56 - HA LYS 68 far 0 97 0 - 9.4-11.2 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 2.3-2.8 3064=84, 834/3.0=54...(31) QG1 VAL 47 - HA LYS 68 far 0 85 0 - 6.4-6.9 QD1 LEU 73 - HA LYS 68 far 0 65 0 - 6.5-8.7 QD1 LEU 23 - HA LYS 68 far 0 92 0 - 8.5-9.5 QG2 ILE 35 - HA LYS 68 far 0 81 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3029 from cnoeabs.peaks (1.23, 3.54, 60.08 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 68 + HA LYS 68 OK 100 100 100 100 4.5-4.7 3.0/3028=75, 5.2=58...(45) HD3 LYS 68 + HA LYS 68 OK 100 100 100 100 4.3-4.6 3.0/3028=75, 835/3.0=72...(43) QD1 LEU 34 - HA LYS 68 far 0 98 0 - 6.2-6.9 HG13 ILE 35 - HA LYS 68 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 3030 from cnoeabs.peaks (1.23, 3.54, 60.08 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 68 + HA LYS 68 OK 100 100 100 100 4.3-4.6 3.0/3028=75, 836/3.0=72...(43) HD2 LYS 68 + HA LYS 68 OK 100 100 100 100 4.5-4.7 3.0/3028=75, 5.2=58...(45) QD1 LEU 34 - HA LYS 68 far 0 97 0 - 6.2-6.9 HG13 ILE 35 - HA LYS 68 far 0 100 0 - 7.6-9.0 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=84...(24) 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 - 4.7-6.5 QB ALA 60 - HB2 LYS 68 far 0 89 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 3037 from cnoeabs.peaks (1.37, 1.60, 32.10 ppm; 3.38 A): 2 out of 6 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 OK 73 100 90 81 3.9-4.4 4045/831=50, 3027/3.0=24...(5) QB ALA 69 - HB2 LYS 68 far 4 89 5 - 4.2-4.7 HB2 LYS 64 - HB2 LYS 68 far 0 99 0 - 4.4-7.1 HB3 LEU 12 - HB2 LYS 68 far 0 99 0 - 9.9-14.6 QB ALA 89 - HB2 LYS 68 far 0 96 0 - 10.0-33.0 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 4 assignments used, quality = 1.00: * HG3 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.4-3.0 2.9=100 QD1 LEU 73 - HB2 LYS 68 far 0 65 0 - 7.4-9.9 QG1 VAL 47 - HB2 LYS 68 far 0 85 0 - 8.1-8.8 QD1 LEU 23 - HB2 LYS 68 far 0 92 0 - 9.7-11.0 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 2.3-2.5 3.5=95, 835/831=45...(29) * HD2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 3.6-3.7 3.5=95, 3.0/3042=38...(29) QD1 LEU 34 - HB2 LYS 68 far 0 98 0 - 6.3-7.5 HG13 ILE 35 - HB2 LYS 68 far 0 100 0 - 9.7-11.4 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 2.3-2.5 3.5=95, 836/831=45...(29) HD2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 3.6-3.7 3.5=95, 3.0/3042=38...(29) QD1 LEU 34 - HB2 LYS 68 far 0 97 0 - 6.3-7.5 HG13 ILE 35 - HB2 LYS 68 far 0 100 0 - 9.7-11.4 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 3 assignments used, quality = 1.00: * HE2 LYS 68 + HB2 LYS 68 OK 100 100 100 100 2.8-4.4 4.9=100 HG3 MET 11 - HB2 LYS 68 far 0 73 0 - 7.6-14.8 HG2 GLU 33 - HB2 LYS 68 far 0 99 0 - 9.3-12.1 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 2.6-3.8 3106/1.8=93, 1.8/3095=77...(23) HG2 PRO 19 - HB2 LYS 68 far 0 65 0 - 6.3-8.5 HB2 PRO 19 - HB2 LYS 68 far 0 99 0 - 7.9-8.8 HB2 LEU 34 - HB2 LYS 68 far 0 99 0 - 8.1-10.7 HB3 PRO 19 - HB2 LYS 68 far 0 100 0 - 9.2-10.2 HB2 LEU 23 - HB2 LYS 68 far 0 60 0 - 9.2-10.5 Violated in 0 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 2.6-2.9 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 HD2 LYS 65 - HB3 LYS 68 far 0 71 0 - 5.3-8.8 HD3 LYS 65 - HB3 LYS 68 far 0 78 0 - 5.8-8.5 HG LEU 73 - HB3 LYS 68 far 0 90 0 - 7.7-9.7 HG LEU 23 - HB3 LYS 68 far 0 99 0 - 8.9-10.7 HB2 LEU 12 - HB3 LYS 68 far 0 100 0 - 9.0-14.2 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 6 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 - 4.2-4.6 QB ALA 67 - HB3 LYS 68 far 0 100 0 - 5.1-5.4 HB2 LYS 64 - HB3 LYS 68 far 0 99 0 - 5.9-8.7 HB3 LEU 12 - HB3 LYS 68 far 0 99 0 - 9.6-14.0 QB ALA 89 - HB3 LYS 68 far 0 96 0 - 9.9-31.7 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 2.4-3.0 2.9=100 QD1 LEU 73 - HB3 LYS 68 far 0 65 0 - 6.8-9.4 QD1 LEU 23 - HB3 LYS 68 far 0 92 0 - 8.4-9.8 QG1 VAL 47 - HB3 LYS 68 far 0 85 0 - 8.6-9.2 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 3 assignments used, quality = 1.00: HD3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.9-3.2 3.5=100 * HD2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.7-3.8 3.5=100 QD1 LEU 34 - HB3 LYS 68 far 0 98 0 - 7.6-8.4 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 3 assignments used, quality = 1.00: * HD3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.9-3.2 3.5=100 HD2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 3.7-3.8 3.5=100 QD1 LEU 34 - HB3 LYS 68 far 0 97 0 - 7.6-8.4 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 3 assignments used, quality = 1.00: * HE2 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.2-3.5 3096=100, 1.8/3106=97...(24) HG3 MET 11 - HB3 LYS 68 far 0 73 0 - 8.4-15.1 HG2 GLU 33 - HB3 LYS 68 far 0 99 0 - 9.4-11.6 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 7 assignments used, quality = 1.00: * HE3 LYS 68 + HB3 LYS 68 OK 100 100 100 100 2.0-2.8 3106=100, 1.8/3096=93...(23) HG2 PRO 19 - HB3 LYS 68 far 10 65 15 - 5.4-7.6 HB2 PRO 19 - HB3 LYS 68 far 0 99 0 - 6.8-7.6 HB2 LEU 23 - HB3 LYS 68 far 0 60 0 - 7.5-8.8 HB3 PRO 19 - HB3 LYS 68 far 0 100 0 - 8.3-9.1 HB2 LEU 34 - HB3 LYS 68 far 0 99 0 - 8.9-11.4 HG2 GLU 49 - HB3 LYS 68 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3053 from cnoeabs.peaks (7.98, 1.37, 25.66 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 68 + HG2 LYS 68 OK 100 100 100 100 3.0-4.5 834/1.8=81, 831/2.9=80...(23) Violated in 13 structures by 0.09 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 2.4-2.7 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 HD2 LYS 65 - HG2 LYS 68 far 0 71 0 - 6.0-10.3 HD3 LYS 65 - HG2 LYS 68 far 0 78 0 - 7.1-10.2 HG LEU 23 - HG2 LYS 68 far 0 99 0 - 8.5-11.8 HG LEU 73 - HG2 LYS 68 far 0 90 0 - 8.8-11.5 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 - 6.5-9.1 HG3 LYS 31 - HG2 LYS 68 far 0 99 0 - 7.3-9.5 QB ALA 60 - HG2 LYS 68 far 0 89 0 - 8.6-10.1 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 - 7.2-8.6 QD1 LEU 73 - HG2 LYS 68 far 0 65 0 - 8.1-10.5 QD1 LEU 23 - HG2 LYS 68 far 0 92 0 - 8.8-10.7 QG2 ILE 35 - HG2 LYS 68 far 0 81 0 - 9.1-10.2 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 2.4-2.5 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 - 5.3-7.1 HG13 ILE 35 - HG2 LYS 68 far 0 100 0 - 8.2-9.8 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 2.4-2.5 3.0=100 QD1 LEU 34 - HG2 LYS 68 far 0 97 0 - 5.3-7.1 HG13 ILE 35 - HG2 LYS 68 far 0 100 0 - 8.2-9.8 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 2 assignments used, quality = 1.00: * HE2 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.5-3.7 3.7=100 HG2 GLU 33 - HG2 LYS 68 far 0 99 0 - 7.2-9.3 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 8 assignments used, quality = 1.00: * HE3 LYS 68 + HG2 LYS 68 OK 100 100 100 100 2.4-3.7 3.7=100 HG2 PRO 19 - HG2 LYS 68 far 0 65 0 - 7.0-9.6 HB2 LEU 34 - HG2 LYS 68 far 0 99 0 - 7.1-9.3 HB2 LEU 23 - HG2 LYS 68 far 0 60 0 - 7.8-10.6 HB2 PRO 19 - HG2 LYS 68 far 0 99 0 - 8.1-10.3 HG2 GLU 49 - HG2 LYS 68 far 0 60 0 - 8.4-9.5 HB3 PRO 19 - HG2 LYS 68 far 0 100 0 - 9.6-11.9 HB2 GLU 51 - HG2 LYS 68 far 0 85 0 - 9.7-12.3 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 2.8-4.1 834=100, 831/2.9=91...(21) 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 2.3-2.8 3028=100, 3.0/834=60...(31) 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 5 assignments used, quality = 1.00: * HB2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.4-3.0 2.9=100 HD2 LYS 65 - HG3 LYS 68 far 0 71 0 - 5.3-10.1 HD3 LYS 65 - HG3 LYS 68 far 0 78 0 - 6.4-10.1 HG LEU 73 - HG3 LYS 68 far 0 90 0 - 9.4-11.1 HG LEU 23 - HG3 LYS 68 far 0 99 0 - 9.9-12.0 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 2.4-3.0 2.9=100 HG3 LYS 65 - HG3 LYS 68 far 0 60 0 - 6.2-8.7 HG3 LYS 31 - HG3 LYS 68 far 0 99 0 - 7.5-10.0 QB ALA 60 - HG3 LYS 68 far 0 89 0 - 8.2-10.0 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 5 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 poor 20 100 20 - 3.4-5.1 HB2 LYS 64 - HG3 LYS 68 far 0 99 0 - 3.9-7.8 QB ALA 69 - HG3 LYS 68 far 0 89 0 - 6.1-6.3 HB3 LYS 56 - HG3 LYS 68 far 0 97 0 - 9.6-13.0 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 2.4-2.5 3.0=100 HD3 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 34 - HG3 LYS 68 far 0 98 0 - 5.3-6.7 HG13 ILE 35 - HG3 LYS 68 far 0 100 0 - 7.8-9.5 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 2.4-3.0 3.0=100 HD2 LYS 68 + HG3 LYS 68 OK 100 100 100 100 2.4-2.5 3.0=100 QD1 LEU 34 - HG3 LYS 68 far 0 97 0 - 5.3-6.7 HG13 ILE 35 - HG3 LYS 68 far 0 100 0 - 7.8-9.5 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 2.5-3.8 3.7=100 HG2 GLU 33 - HG3 LYS 68 far 0 99 0 - 6.9-9.8 HG3 MET 11 - HG3 LYS 68 far 0 73 0 - 9.7-16.4 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 7 assignments used, quality = 1.00: * HE3 LYS 68 + HG3 LYS 68 OK 100 100 100 100 3.1-3.7 3.7=100 HB2 LEU 34 - HG3 LYS 68 far 0 99 0 - 5.9-8.6 HG2 PRO 19 - HG3 LYS 68 far 0 65 0 - 7.8-10.2 HG2 GLU 49 - HG3 LYS 68 far 0 60 0 - 8.0-9.6 HB2 LEU 23 - HG3 LYS 68 far 0 60 0 - 8.4-10.6 HB2 PRO 19 - HG3 LYS 68 far 0 99 0 - 8.6-10.1 HB2 GLU 51 - HG3 LYS 68 far 0 85 0 - 9.7-12.6 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...(24) * H LYS 68 + HD2 LYS 68 OK 100 100 100 100 4.9-5.4 836/1.8=97, 831/3.5=88...(24) 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 + HD2 LYS 68 OK 100 100 100 100 4.5-4.7 3028/3.0=86, 5.2=80...(45) HA LYS 68 + HD3 LYS 68 OK 100 100 100 100 4.3-4.6 3028/3.0=86, 3.0/835=84...(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 2.3-2.5 3.5=100 * HB2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.6-3.7 3.5=100 HD3 LYS 65 - HD3 LYS 68 poor 16 78 20 - 4.6-8.4 HD2 LYS 65 - HD3 LYS 68 far 4 71 5 - 3.1-8.0 HD2 LYS 65 - HD2 LYS 68 far 4 71 5 - 4.6-9.7 HD3 LYS 65 - HD2 LYS 68 far 0 78 0 - 6.0-10.1 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 2.9-3.2 3.5=88, 3106/3.0=47...(30) * HB3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.7-3.8 3.5=88, 3106/3.0=47...(30) HG3 LYS 65 - HD3 LYS 68 far 0 60 0 - 4.6-7.1 HG3 LYS 65 - HD2 LYS 68 far 0 60 0 - 6.2-8.8 HG3 LYS 31 - HD2 LYS 68 far 0 99 0 - 7.1-9.2 HG3 LYS 31 - HD3 LYS 68 far 0 99 0 - 8.8-10.9 QB ALA 60 - HD3 LYS 68 far 0 89 0 - 9.5-10.9 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 2.4-2.5 3.0=100 HG2 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LYS 64 - HD3 LYS 68 poor 7 99 25 28 3.3-6.7 5430/5552=13...(4) HB2 LYS 64 - HD2 LYS 68 far 0 99 0 - 4.3-7.5 QB ALA 67 - HD3 LYS 68 far 0 100 0 - 5.1-5.4 QB ALA 67 - HD2 LYS 68 far 0 100 0 - 5.4-6.2 QB ALA 69 - HD3 LYS 68 far 0 89 0 - 6.1-6.5 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 2.4-2.5 3.0=100 HG3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 QG1 VAL 47 - HD2 LYS 68 far 0 85 0 - 8.9-9.5 QG1 VAL 47 - HD3 LYS 68 far 0 85 0 - 9.0-9.7 QD1 LEU 73 - HD3 LYS 68 far 0 65 0 - 9.4-11.7 QD1 LEU 73 - HD2 LYS 68 far 0 65 0 - 9.9-12.3 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 2.4-3.0 3.0=100 HG2 GLU 33 - HD2 LYS 68 far 0 99 0 - 7.4-9.9 HG2 GLU 33 - HD3 LYS 68 far 0 99 0 - 8.7-11.3 HG3 MET 11 - HD3 LYS 68 far 0 73 0 - 9.5-17.2 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 9 assignments used, quality = 1.00: * HE3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 HE3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 34 - HD2 LYS 68 far 0 99 0 - 6.3-8.9 HB2 LEU 34 - HD3 LYS 68 far 0 99 0 - 7.1-9.8 HG2 PRO 19 - HD3 LYS 68 far 0 65 0 - 8.4-10.4 HG2 PRO 19 - HD2 LYS 68 far 0 65 0 - 8.9-11.4 HG2 GLU 49 - HD2 LYS 68 far 0 60 0 - 9.8-11.0 HB2 LEU 23 - HD2 LYS 68 far 0 60 0 - 9.8-10.8 HB2 PRO 19 - HD3 LYS 68 far 0 99 0 - 9.9-10.7 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...(24) H LYS 68 + HD2 LYS 68 OK 100 100 100 100 4.9-5.4 836/1.8=97, 831/3.5=88...(24) 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 4.3-4.6 3028/3.0=86, 3.0/836=84...(43) HA LYS 68 + HD2 LYS 68 OK 100 100 100 100 4.5-4.7 3028/3.0=86, 5.2=80...(45) 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 2.3-2.5 3.5=100 HB2 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.6-3.7 3.5=100 HD3 LYS 65 - HD3 LYS 68 poor 16 78 20 - 4.6-8.4 HD2 LYS 65 - HD3 LYS 68 far 4 71 5 - 3.1-8.0 HD2 LYS 65 - HD2 LYS 68 far 4 71 5 - 4.6-9.7 HD3 LYS 65 - HD2 LYS 68 far 0 78 0 - 6.0-10.1 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 2.9-3.2 3.5=88, 3106/3.0=47...(30) HB3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 3.7-3.8 3.5=88, 3106/3.0=47...(30) HG3 LYS 65 - HD3 LYS 68 far 0 60 0 - 4.6-7.1 HG3 LYS 65 - HD2 LYS 68 far 0 60 0 - 6.2-8.8 HG3 LYS 31 - HD2 LYS 68 far 0 99 0 - 7.1-9.2 HG3 LYS 31 - HD3 LYS 68 far 0 99 0 - 8.8-10.9 QB ALA 60 - HD3 LYS 68 far 0 89 0 - 9.5-10.9 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 2.4-2.5 3.0=100 HB2 LYS 64 - HD3 LYS 68 poor 7 99 25 28 3.3-6.7 5430/5552=13...(4) HB2 LYS 64 - HD2 LYS 68 far 0 99 0 - 4.3-7.5 QB ALA 67 - HD3 LYS 68 far 0 100 0 - 5.1-5.4 QB ALA 67 - HD2 LYS 68 far 0 100 0 - 5.4-6.2 QB ALA 69 - HD3 LYS 68 far 0 89 0 - 6.1-6.5 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 2.4-3.0 3.0=100 HG3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.4-2.5 3.0=100 QG1 VAL 47 - HD2 LYS 68 far 0 85 0 - 8.9-9.5 QG1 VAL 47 - HD3 LYS 68 far 0 85 0 - 9.0-9.7 QD1 LEU 73 - HD3 LYS 68 far 0 65 0 - 9.4-11.7 QD1 LEU 73 - HD2 LYS 68 far 0 65 0 - 9.9-12.3 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 2.4-3.0 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 - 7.4-9.9 HG2 GLU 33 - HD3 LYS 68 far 0 99 0 - 8.7-11.3 HG3 MET 11 - HD3 LYS 68 far 0 73 0 - 9.5-17.2 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 9 assignments used, quality = 1.00: * HE3 LYS 68 + HD3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HE3 LYS 68 + HD2 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 34 - HD2 LYS 68 far 0 99 0 - 6.3-8.9 HB2 LEU 34 - HD3 LYS 68 far 0 99 0 - 7.1-9.8 HG2 PRO 19 - HD3 LYS 68 far 0 65 0 - 8.4-10.4 HG2 PRO 19 - HD2 LYS 68 far 0 65 0 - 8.9-11.4 HG2 GLU 49 - HD2 LYS 68 far 0 60 0 - 9.8-11.0 HB2 LEU 23 - HD2 LYS 68 far 0 60 0 - 9.8-10.8 HB2 PRO 19 - HD3 LYS 68 far 0 99 0 - 9.9-10.7 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 4.9-6.1 837=100, 836/3.0=99...(16) Violated in 0 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 4.4-5.3 3.0/3096=95, 3028/3.7=91...(27) 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 2.8-4.4 1.8/3096=88, 3042/1.8=79...(22) HD3 LYS 65 - HE2 LYS 68 far 4 78 5 - 4.7-10.2 HD2 LYS 65 - HE2 LYS 68 far 0 71 0 - 5.5-10.1 HG LEU 23 - HE2 LYS 68 far 0 99 0 - 8.6-10.3 HG LEU 73 - HE2 LYS 68 far 0 90 0 - 9.7-12.0 Violated in 1 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 2.2-3.5 3106/1.8=83, 1.8/3095=63...(24) HG3 LYS 65 - HE2 LYS 68 far 0 60 0 - 6.0-9.4 HG3 LYS 31 - HE2 LYS 68 far 0 99 0 - 6.9-10.5 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 2.5-3.7 3.7=100 QB ALA 69 - HE2 LYS 68 far 0 89 0 - 5.6-7.4 HB2 LYS 64 - HE2 LYS 68 far 0 99 0 - 6.3-9.5 QB ALA 67 - HE2 LYS 68 far 0 100 0 - 6.5-7.3 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 2.5-3.8 3.7=100 QD1 LEU 23 - HE2 LYS 68 far 0 92 0 - 8.8-10.0 QD1 LEU 73 - HE2 LYS 68 far 0 65 0 - 9.1-11.9 QG1 VAL 47 - HE2 LYS 68 far 0 85 0 - 9.8-10.7 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 3 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 2.4-3.0 3.0=100 QD1 LEU 34 - HE2 LYS 68 far 0 98 0 - 7.9-8.7 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 3 assignments used, quality = 1.00: * HD3 LYS 68 + HE2 LYS 68 OK 100 100 100 100 2.4-3.0 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 - 7.9-8.7 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 7 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 - 6.7-10.6 HB2 LEU 23 - HE2 LYS 68 far 0 60 0 - 7.5-9.0 HB2 PRO 19 - HE2 LYS 68 far 0 99 0 - 8.2-10.1 HB2 LEU 34 - HE2 LYS 68 far 0 99 0 - 8.5-11.4 HB3 PRO 19 - HE2 LYS 68 far 0 100 0 - 9.5-11.7 HG2 GLU 49 - HE2 LYS 68 far 0 60 0 - 9.6-11.8 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 4.7-5.7 832/3106=99, 835/3.0=99...(17) Violated in 0 structures by 0.00 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 4.0-4.6 6.0=100 HA LYS 68 - HB2 LEU 23 far 0 38 0 - 8.5-9.2 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 2.6-3.8 1.8/3106=82, 3042=72...(23) HG LEU 23 + HB2 LEU 23 OK 35 35 100 100 2.4-2.6 3.0=100 HD3 LYS 65 - HE3 LYS 68 far 4 78 5 - 4.7-8.9 HD2 LYS 65 - HE3 LYS 68 far 4 71 5 - 4.5-9.0 HG LEU 73 - HB2 LEU 23 far 0 30 0 - 6.4-9.4 HG LEU 23 - HE3 LYS 68 far 0 99 0 - 8.6-10.9 HG LEU 73 - HE3 LYS 68 far 0 90 0 - 9.1-11.3 HB2 LYS 68 - HB2 LEU 23 far 0 38 0 - 9.2-10.5 HB2 LEU 12 - HE3 LYS 68 far 0 100 0 - 9.6-15.0 HB2 LEU 12 - HB2 LEU 23 far 0 37 0 - 9.8-14.2 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 2.0-2.8 3096/1.8=64, 1.8/3042=53...(23) HG3 LYS 65 - HE3 LYS 68 far 3 60 5 - 4.5-8.4 HB2 LYS 26 - HB2 LEU 23 far 0 30 0 - 6.6-7.6 HB3 LYS 68 - HB2 LEU 23 far 0 38 0 - 7.5-8.8 HG3 LYS 17 - HB2 LEU 23 far 0 24 0 - 8.2-13.0 HG3 LYS 31 - HE3 LYS 68 far 0 99 0 - 8.4-10.9 Violated in 0 structures by 0.00 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 2.4-3.7 3.7=100 QB ALA 69 - HE3 LYS 68 far 0 89 0 - 5.3-6.6 HB2 LYS 64 - HE3 LYS 68 far 0 99 0 - 5.6-9.2 QB ALA 67 - HE3 LYS 68 far 0 100 0 - 6.3-6.8 QB ALA 69 - HB2 LEU 23 far 0 29 0 - 6.9-7.7 HG2 LYS 68 - HB2 LEU 23 far 0 38 0 - 7.8-10.6 HB3 LEU 12 - HB2 LEU 23 far 0 35 0 - 9.5-15.7 Violated in 0 structures by 0.00 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 3.1-3.7 3.7=95, 2.9/3106=58...(18) QD1 LEU 23 + HB2 LEU 23 OK 31 31 100 100 3.1-3.2 3.1=100 QD2 LEU 79 - HB2 LEU 23 far 0 28 0 - 7.4-9.6 QD1 LEU 73 - HE3 LYS 68 far 0 65 0 - 8.1-10.9 HG3 LYS 68 - HB2 LEU 23 far 0 38 0 - 8.4-10.6 QD1 LEU 23 - HE3 LYS 68 far 0 92 0 - 8.9-10.3 QG1 VAL 47 - HE3 LYS 68 far 0 85 0 - 9.7-10.5 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 2.5-3.0 3.0=100 HD3 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 LYS 26 - HB2 LEU 23 far 0 26 0 - 4.7-7.6 HG2 LYS 17 - HB2 LEU 23 far 0 32 0 - 8.0-13.5 QD1 LEU 34 - HE3 LYS 68 far 0 98 0 - 8.1-8.9 HB2 LEU 79 - HB2 LEU 23 far 0 20 0 - 8.1-9.3 QG2 THR 83 - HB2 LEU 23 far 0 32 0 - 9.2-16.2 HD2 LYS 68 - HB2 LEU 23 far 0 38 0 - 9.8-10.8 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 2.4-3.0 3.0=100 HD2 LYS 68 + HE3 LYS 68 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 26 - HB2 LEU 23 far 0 25 0 - 4.7-7.6 HG2 LYS 17 - HB2 LEU 23 far 0 33 0 - 8.0-13.5 QD1 LEU 34 - HE3 LYS 68 far 0 97 0 - 8.1-8.9 HB2 LEU 79 - HB2 LEU 23 far 0 21 0 - 8.1-9.3 QG2 THR 83 - HB2 LEU 23 far 0 32 0 - 9.2-16.2 HD2 LYS 68 - HB2 LEU 23 far 0 37 0 - 9.8-10.8 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 - 6.5-8.0 HE2 LYS 68 - HB2 LEU 23 far 0 38 0 - 7.5-9.0 HG2 GLU 33 - HE3 LYS 68 far 0 99 0 - 9.2-12.1 HG2 GLU 77 - HB2 LEU 23 far 0 36 0 - 9.3-10.4 HG3 MET 11 - HE3 LYS 68 far 0 73 0 - 9.5-17.0 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 - 9.4-10.2 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 6 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 HB3 LEU 12 - HA ALA 69 far 0 98 0 - 6.0-12.2 QB ALA 67 - HA ALA 69 far 0 93 0 - 6.4-6.6 QB ALA 89 - HA ALA 69 far 0 60 0 - 8.0-30.0 HB2 LYS 64 - HA ALA 69 far 0 76 0 - 9.3-11.6 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 2.0-2.3 2.9=100 H ASN 63 - QB ALA 69 far 0 100 0 - 6.4-7.3 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 - 8.7-9.7 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 2.8-2.9 3.0=100 H ALA 72 + HA TYR 70 OK 87 95 95 97 3.9-4.7 337/3.6=54, 1004/1075=50...(13) H ALA 60 - HA TYR 70 far 7 71 10 - 4.5-6.3 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 1 assignment used, quality = 1.00: * HB2 TYR 70 + HA TYR 70 OK 100 100 100 100 3.0-3.0 3.0=100 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 4.3-4.5 3138=100, 2.2/4577=100...(8) QD TYR 32 - HA TYR 70 far 0 89 0 - 8.0-8.9 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 2.4-3.1 4577=100, 847/3.0=50...(15) 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 2.1-2.3 844=100, 845/1.8=74...(14) H ALA 60 + HB2 TYR 70 OK 69 71 100 97 2.0-3.7 5355=52, 5354/1.8=45...(10) H ALA 72 - HB2 TYR 70 far 0 95 0 - 4.9-5.5 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 - 7.6-8.4 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 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3131 from cnoeabs.peaks (8.33, 3.32, 37.49 ppm; 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=78...(13) H ALA 60 + HB3 TYR 70 OK 68 71 100 97 2.0-3.7 5354=51, 5355/1.8=43...(10) H ALA 72 - HB3 TYR 70 far 0 95 0 - 5.0-5.8 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 4 assignments used, quality = 1.00: * HB2 TYR 70 + HB3 TYR 70 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 45 - HB3 TYR 70 far 0 57 0 - 8.2-12.4 HE3 LYS 91 - HB3 TYR 70 far 0 85 0 - 8.7-37.9 HD3 ARG 45 - HB3 TYR 70 far 0 57 0 - 9.1-12.6 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 4.4-4.5 4.4=100 QD TYR 32 - HB3 TYR 70 far 0 89 0 - 8.4-9.3 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 2.3-2.6 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 4.6-5.0 847/2.2=98, 846=86...(14) H ALA 60 + QE TYR 70 OK 69 71 100 97 4.4-5.7 5339/2.2=66, 5354/4.4=50...(6) H ALA 72 - QE TYR 70 far 0 94 0 - 7.6-8.2 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 4.3-4.5 4577/2.2=100, 3123=88...(8) 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 - 7.2-11.9 HD3 ARG 45 - QE TYR 70 far 0 57 0 - 7.6-11.1 HE3 LYS 91 - QE TYR 70 far 0 85 0 - 8.1-34.2 HE2 LYS 91 - QE TYR 70 far 0 85 0 - 8.2-33.2 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 4.4-4.5 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 2 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 46 - QE TYR 70 far 0 94 0 - 9.6-10.8 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 2.3-3.2 4.6=100 H ALA 72 + QD TYR 70 OK 83 83 100 100 5.7-6.3 337/4.5=90, 1068/3124=82...(8) H ALA 60 + QD TYR 70 OK 60 60 100 100 2.9-4.4 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 2.4-3.1 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 2.3-2.5 2.5=100 HD2 ARG 45 - QD TYR 70 far 0 48 0 - 7.1-11.3 HD3 ARG 45 - QD TYR 70 far 0 48 0 - 7.7-11.1 HE3 LYS 91 - QD TYR 70 far 0 73 0 - 8.4-33.8 HE2 LYS 91 - QD TYR 70 far 0 73 0 - 8.4-32.9 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 2.3-2.6 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 - 8.3-9.1 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 - 6.9-34.2 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 4 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 - 8.9-9.6 HB3 LEU 87 - HA ALA 71 far 0 96 0 - 9.1-30.0 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 2.1-2.3 2.9=100 H ALA 89 - QB ALA 71 far 0 83 0 - 7.5-29.6 H MET 11 - QB ALA 71 far 0 68 0 - 8.8-14.5 H LEU 30 - QB ALA 71 far 0 89 0 - 10.0-10.7 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 10 100 10 - 3.8-3.9 HA PRO 19 - QB ALA 71 far 0 81 0 - 8.1-8.9 HA LEU 76 - QB ALA 71 far 0 68 0 - 8.9-9.3 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 2.8-2.9 2.9=100 H TYR 70 - HA ALA 72 far 0 95 0 - 6.8-7.2 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 6 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 7 65 10 - 3.8-3.9 HG LEU 79 - HA ALA 72 far 0 87 0 - 7.2-8.0 HB3 LYS 26 - HA ALA 72 far 0 71 0 - 7.9-9.0 HB2 LYS 56 - HA ALA 72 far 0 99 0 - 8.7-11.0 HG3 ARG 27 - HA ALA 72 far 0 71 0 - 8.8-10.3 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 3 assignments used, quality = 1.00: * H ALA 72 + QB ALA 72 OK 100 100 100 100 2.1-2.3 2.9=100 H TYR 70 - QB ALA 72 far 0 95 0 - 4.6-5.3 H ARG 28 - QB ALA 72 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3159 from cnoeabs.peaks (3.96, 1.49, 17.66 ppm; 2.97 A): 2 out of 6 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 OK 37 68 60 91 3.5-4.4 3.5/4384=27, 2.3/6030=25...(15) HA LEU 23 - QB ALA 72 far 0 57 0 - 4.5-5.1 HA ALA 71 - QB ALA 72 far 0 100 0 - 5.0-5.0 HA LEU 76 - QB ALA 72 far 0 81 0 - 5.7-6.7 HA GLU 25 - QB ALA 72 far 0 97 0 - 8.8-9.2 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 2.8-2.9 3.0=100 H LEU 73 - HA LEU 23 far 0 80 0 - 7.7-8.2 H GLY 29 - HA LEU 23 far 0 74 0 - 8.5-10.2 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 - 4.4-6.0 QB ALA 74 - HA LEU 73 far 0 78 0 - 5.0-5.0 QE MET 11 - HA LEU 73 far 0 92 0 - 5.7-14.0 HB2 LEU 73 - HA LEU 23 far 0 80 0 - 8.1-9.7 HB3 ARG 28 - HA LEU 23 far 0 71 0 - 8.9-11.0 QB ALA 74 - HA LEU 23 far 0 56 0 - 9.0-9.4 HB2 ARG 27 - HA LEU 73 far 0 78 0 - 9.9-11.6 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 9 assignments used, quality = 1.00: * HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ARG 27 - HA LEU 23 far 0 45 0 - 6.1-7.7 HB2 LEU 30 - HA LEU 23 far 0 59 0 - 7.0-8.2 HB3 LYS 91 - HA LEU 73 far 0 90 0 - 7.9-28.5 HB3 LEU 73 - HA LEU 23 far 0 80 0 - 8.2-10.0 HB2 LYS 14 - HA LEU 73 far 0 71 0 - 8.3-19.4 HG3 ARG 28 - HA LEU 23 far 0 76 0 - 8.5-12.0 HB3 LYS 14 - HA LEU 73 far 0 71 0 - 8.9-20.5 HB2 LYS 14 - HA LEU 23 far 0 49 0 - 9.2-20.3 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 = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-4.2 3.7=79, 2.1/3167=75...(16) HG LEU 23 + HA LEU 23 OK 76 77 100 99 2.8-3.5 4.3=50, 2.1/3166=40...(13) HG LEU 85 - HA LEU 73 far 0 93 0 - 5.2-19.2 HB2 LEU 87 - HA LEU 73 far 0 83 0 - 5.9-24.4 HG LEU 87 - HA LEU 73 far 0 98 0 - 6.2-22.2 HB3 LEU 85 - HA LEU 73 far 0 63 0 - 6.6-18.8 HG LEU 23 - HA LEU 73 far 0 99 0 - 6.9-7.8 HB2 LEU 12 - HA LEU 73 far 0 83 0 - 7.3-13.7 HG LEU 73 - HA LEU 23 far 0 80 0 - 8.0-10.6 HB2 LYS 14 - HA LEU 73 far 0 63 0 - 8.3-19.4 HB3 LYS 14 - HA LEU 73 far 0 63 0 - 8.9-20.5 HD2 LYS 91 - HA LEU 73 far 0 85 0 - 9.1-29.2 HB2 LYS 14 - HA LEU 23 far 0 43 0 - 9.2-20.3 HD3 LYS 91 - HA LEU 73 far 0 87 0 - 9.3-28.4 HG LEU 85 - HA LEU 23 far 0 70 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 3166 from cnoeabs.peaks (0.78, 3.91, 57.61 ppm; 2.95 A): 3 out of 10 assignments used, quality = 0.86: QD1 LEU 23 + HA LEU 23 OK 70 72 100 97 1.9-2.5 3.9=45, 1616/3.0=42...(16) HG2 LYS 26 + HA LEU 23 OK 32 43 95 78 1.9-4.0 1.8/4523=22, 2.9/6159=17...(12) * QD1 LEU 73 + HA LEU 73 OK 30 100 30 99 3.3-4.0 3190=61, 2.1/3167=60...(19) QD1 LEU 30 - HA LEU 23 far 12 78 15 - 3.6-4.5 QD1 LEU 23 - HA LEU 73 far 0 96 0 - 4.3-5.7 QD2 LEU 79 - HA LEU 23 far 0 76 0 - 6.9-9.1 QD1 LEU 30 - HA LEU 73 far 0 99 0 - 7.3-8.3 QD2 LEU 79 - HA LEU 73 far 0 98 0 - 7.4-9.2 HG2 LYS 26 - HA LEU 73 far 0 63 0 - 7.4-8.6 QD1 LEU 73 - HA LEU 23 far 0 80 0 - 8.4-9.4 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 = 0.80: * QD2 LEU 73 + HA LEU 73 OK 80 100 80 100 1.9-4.1 3197=74, 3198/3.0=45...(20) QD2 LEU 85 - HA LEU 73 far 5 100 5 - 3.4-17.3 HD2 LYS 26 - HA LEU 23 far 4 75 5 - 3.6-5.6 QB ALA 75 - HA LEU 73 far 0 60 0 - 4.7-5.0 QB ALA 75 - HA LEU 23 far 0 41 0 - 4.8-5.9 QD2 LEU 87 - HA LEU 73 far 0 100 0 - 5.0-17.8 QD2 LEU 30 - HA LEU 23 far 0 41 0 - 5.1-6.2 QD2 LEU 73 - HA LEU 23 far 0 80 0 - 6.0-9.3 QD2 LEU 85 - HA LEU 23 far 0 80 0 - 7.0-19.7 QD2 LEU 30 - HA LEU 73 far 0 60 0 - 9.1-10.1 HD2 LYS 26 - HA LEU 73 far 0 97 0 - 9.1-11.2 Violated in 5 structures by 0.23 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 3.5-3.6 856=100, 857/1.8=84...(18) Violated in 11 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 - 6.8-7.7 HA LEU 23 - HB2 LEU 73 far 0 85 0 - 8.1-9.7 HA GLU 22 - HB2 LEU 73 far 0 76 0 - 9.9-12.0 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 HB3 LYS 91 - HB2 LEU 73 far 0 90 0 - 6.0-29.1 HB2 LYS 14 - HB2 LEU 73 far 0 71 0 - 7.1-19.3 HB3 LYS 14 - HB2 LEU 73 far 0 71 0 - 7.9-20.6 Violated in 0 structures by 0.00 A. Peak 3172 from cnoeabs.peaks (1.62, 1.75, 42.30 ppm; 3.00 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HB2 LEU 73 far 5 98 5 - 3.8-23.3 HB2 LEU 87 - HB2 LEU 73 far 4 83 5 - 3.8-25.7 HG LEU 85 - HB2 LEU 73 far 0 93 0 - 4.3-18.8 HB3 LEU 85 - HB2 LEU 73 far 0 63 0 - 5.0-19.9 HB2 LEU 12 - HB2 LEU 73 far 0 83 0 - 6.0-13.7 HD2 LYS 91 - HB2 LEU 73 far 0 85 0 - 6.9-29.7 HB2 LYS 14 - HB2 LEU 73 far 0 63 0 - 7.1-19.3 HD3 LYS 91 - HB2 LEU 73 far 0 87 0 - 7.3-28.8 HB3 LYS 14 - HB2 LEU 73 far 0 63 0 - 7.9-20.6 HG LEU 23 - HB2 LEU 73 far 0 99 0 - 9.1-10.2 Violated in 10 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 2.1-3.2 3.1=100 QD1 LEU 23 - HB2 LEU 73 far 0 96 0 - 6.3-7.7 QD2 LEU 79 - HB2 LEU 73 far 0 98 0 - 8.7-10.6 QD1 LEU 30 - HB2 LEU 73 far 0 99 0 - 9.1-10.2 HG2 LYS 26 - HB2 LEU 73 far 0 63 0 - 9.2-10.8 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 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 85 - HB2 LEU 73 far 15 100 15 - 3.2-17.5 QD2 LEU 87 - HB2 LEU 73 far 10 100 10 - 3.1-18.9 QB ALA 75 - HB2 LEU 73 far 0 60 0 - 6.3-6.6 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 2.1-2.6 857=100, 856/1.8=82...(19) 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 2.6-3.0 3.0=100 HA LEU 76 - HB3 LEU 73 far 0 63 0 - 7.6-8.3 HA LEU 23 - HB3 LEU 73 far 0 85 0 - 8.2-10.0 HA GLU 22 - HB3 LEU 73 far 0 76 0 - 9.9-12.4 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 - 3.9-5.2 QE MET 11 - HB3 LEU 73 far 0 92 0 - 4.2-14.5 HB3 MET 48 - HB3 LEU 73 far 0 100 0 - 8.9-10.9 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 2.4-2.7 3185=100, 858/857=39...(13) HG LEU 87 - HB3 LEU 73 far 0 98 0 - 4.1-24.5 HB2 LEU 87 - HB3 LEU 73 far 0 83 0 - 4.6-26.7 HB2 LEU 12 - HB3 LEU 73 far 0 83 0 - 5.5-13.7 HG LEU 85 - HB3 LEU 73 far 0 93 0 - 6.1-20.2 HB3 LEU 85 - HB3 LEU 73 far 0 63 0 - 6.4-21.3 HD2 LYS 91 - HB3 LEU 73 far 0 85 0 - 7.8-31.2 HD3 LYS 91 - HB3 LEU 73 far 0 87 0 - 8.0-30.3 HB2 LYS 14 - HB3 LEU 73 far 0 63 0 - 8.6-19.6 HB2 LYS 68 - HB3 LEU 73 far 0 90 0 - 8.6-10.8 HG LEU 23 - HB3 LEU 73 far 0 99 0 - 8.7-10.0 HB3 LYS 14 - HB3 LEU 73 far 0 63 0 - 9.3-20.9 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 2.0-3.2 3.1=100 QD1 LEU 23 - HB3 LEU 73 far 0 96 0 - 6.4-7.7 QD2 LEU 79 - HB3 LEU 73 far 0 98 0 - 8.5-11.1 QD1 LEU 30 - HB3 LEU 73 far 0 99 0 - 8.7-9.9 HG3 LYS 68 - HB3 LEU 73 far 0 65 0 - 9.5-11.6 HG2 LYS 26 - HB3 LEU 73 far 0 63 0 - 9.7-11.6 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 5 assignments used, quality = 1.00: * QD2 LEU 73 + HB3 LEU 73 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 87 - HB3 LEU 73 far 10 100 10 - 3.6-19.9 QD2 LEU 85 - HB3 LEU 73 far 0 100 0 - 4.6-18.6 QB ALA 75 - HB3 LEU 73 far 0 60 0 - 6.0-6.4 QG1 VAL 47 - HB3 LEU 73 far 0 87 0 - 9.6-11.1 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 2.1-4.0 858=100, 857/3185=76...(16) H LEU 73 - HG LEU 87 far 0 98 0 - 6.5-24.9 H GLY 29 - HG LEU 23 far 0 93 0 - 6.8-8.3 H LEU 73 - HG LEU 23 far 0 98 0 - 7.3-7.9 H LEU 73 - HG LEU 85 far 0 93 0 - 7.6-21.6 Violated in 1 structures by 0.01 A. Peak 3183 from cnoeabs.peaks (3.91, 1.62, 26.72 ppm; 3.72 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.7-4.2 3.7=100 HA LEU 23 + HG LEU 23 OK 81 81 100 100 2.8-3.5 4.3=66, 1584/2.1=60...(13) HA LEU 73 - HG LEU 85 far 0 93 0 - 5.2-19.2 HA LEU 76 - HG LEU 23 far 0 59 0 - 5.7-6.4 HA LEU 73 - HG LEU 87 far 0 98 0 - 6.2-22.2 HA LEU 73 - HG LEU 23 far 0 98 0 - 6.9-7.8 HA GLU 22 - HG LEU 23 far 0 72 0 - 7.0-7.4 HA LEU 76 - HG LEU 85 far 0 53 0 - 7.3-18.6 HA LEU 76 - HG LEU 73 far 0 63 0 - 7.9-9.3 HA LEU 23 - HG LEU 73 far 0 85 0 - 8.0-10.6 HA GLU 22 - HG LEU 73 far 0 76 0 - 8.8-12.4 HA LEU 23 - HG LEU 85 far 0 74 0 - 10.0-22.4 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 16 assignments used, quality = 1.00: * HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 74 - HG LEU 73 poor 16 78 20 - 3.2-6.0 HB2 ARG 27 - HG LEU 23 poor 14 74 45 41 3.2-6.3 4543/6079=13...(6) QE MET 11 - HG LEU 73 far 9 92 10 - 3.7-12.5 HB2 LEU 73 - HG LEU 87 far 5 98 5 - 3.8-23.3 HB2 LEU 73 - HG LEU 85 far 0 93 0 - 4.3-18.8 QE MET 11 - HG LEU 87 far 0 87 0 - 4.4-22.7 QB ALA 74 - HG LEU 87 far 0 73 0 - 5.9-21.2 QB ALA 74 - HG LEU 85 far 0 67 0 - 7.0-17.6 QB ALA 74 - HG LEU 23 far 0 74 0 - 8.1-8.6 HB3 ARG 28 - HG LEU 23 far 0 91 0 - 8.3-9.9 HB3 MET 48 - HG LEU 73 far 0 100 0 - 8.8-10.7 HB3 GLN 55 - HG LEU 23 far 0 98 0 - 8.9-11.8 QE MET 11 - HG LEU 85 far 0 81 0 - 9.0-22.9 HB2 LEU 73 - HG LEU 23 far 0 98 0 - 9.1-10.2 HB3 LYS 65 - HG LEU 73 far 0 87 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3185 from cnoeabs.peaks (1.67, 1.62, 26.72 ppm; 2.50 A): 1 out of 19 assignments used, quality = 0.93: * HB3 LEU 73 + HG LEU 73 OK 93 100 100 93 2.4-2.7 3179=63, 857/858=28...(11) HB3 LEU 73 - HG LEU 87 far 0 98 0 - 4.1-24.5 HB2 LEU 30 - HG LEU 23 far 0 79 0 - 4.1-5.2 HB3 ARG 27 - HG LEU 23 far 0 62 0 - 4.5-7.8 HB2 LYS 14 - HG LEU 85 far 0 60 0 - 4.6-20.9 HB2 LYS 14 - HG LEU 87 far 0 66 0 - 4.6-20.3 HB3 LYS 14 - HG LEU 85 far 0 60 0 - 4.7-22.3 HB3 LEU 73 - HG LEU 85 far 0 93 0 - 6.1-20.2 HB3 LYS 91 - HG LEU 85 far 0 79 0 - 6.1-20.7 HB3 LYS 14 - HG LEU 87 far 0 66 0 - 6.2-21.3 HG3 ARG 28 - HG LEU 23 far 0 95 0 - 8.0-11.1 HB3 LEU 73 - HG LEU 23 far 0 98 0 - 8.7-10.0 HB3 LYS 31 - HG LEU 23 far 0 56 0 - 8.7-9.8 HB2 LYS 14 - HG LEU 73 far 0 71 0 - 8.7-17.5 HB3 LYS 91 - HG LEU 73 far 0 90 0 - 8.8-31.1 HB3 LYS 91 - HG LEU 87 far 0 85 0 - 8.9-17.4 HB3 GLU 51 - HG LEU 23 far 0 92 0 - 9.0-11.1 HG2 ARG 28 - HG LEU 23 far 0 93 0 - 9.1-10.7 HB3 LYS 14 - HG LEU 73 far 0 71 0 - 9.3-18.7 Violated in 17 structures by 0.08 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 18 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 81 97 100 84 1.8-2.0 6079=54, 1612/2.1=23...(11) QD1 LEU 73 - HG LEU 87 far 10 98 10 - 2.9-20.6 QD1 LEU 73 - HG LEU 85 far 0 93 0 - 4.4-17.9 HG2 LYS 26 - HG LEU 23 far 0 59 0 - 4.6-6.5 QD2 LEU 79 - HG LEU 23 far 0 95 0 - 5.9-8.5 QD1 LEU 23 - HG LEU 73 far 0 96 0 - 5.9-8.3 QD2 LEU 79 - HG LEU 87 far 0 94 0 - 6.4-19.0 QD2 LEU 79 - HG LEU 85 far 0 89 0 - 7.2-17.9 QD1 LEU 23 - HG LEU 85 far 0 85 0 - 7.9-18.3 QD1 LEU 73 - HG LEU 23 far 0 98 0 - 8.3-9.7 QD1 LEU 30 - HG LEU 73 far 0 99 0 - 8.5-10.4 HG2 LYS 26 - HG LEU 85 far 0 53 0 - 9.3-21.0 QD2 LEU 79 - HG LEU 73 far 0 98 0 - 9.3-11.3 HG2 LYS 26 - HG LEU 73 far 0 63 0 - 9.3-11.9 HG3 LYS 68 - HG LEU 73 far 0 65 0 - 9.4-11.1 HG3 LYS 68 - HG LEU 23 far 0 62 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3188 from cnoeabs.peaks (0.84, 1.62, 26.72 ppm; 2.90 A): 3 out of 18 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 poor 19 56 45 73 3.0-4.3 2.1/6079=45, ~6078=13...(9) QB ALA 75 - HG LEU 23 poor 14 56 25 - 3.5-4.6 QD2 LEU 85 - HG LEU 87 far 10 97 10 - 2.8-8.8 QD2 LEU 73 - HG LEU 87 far 5 98 5 - 3.7-22.0 QD2 LEU 73 - HG LEU 85 far 5 93 5 - 3.6-18.1 QD2 LEU 87 - HG LEU 85 far 5 92 5 - 3.7-8.7 QD2 LEU 87 - HG LEU 73 far 0 100 0 - 4.2-20.7 QD2 LEU 85 - HG LEU 73 far 0 100 0 - 5.3-19.4 QB ALA 75 - HG LEU 73 far 0 60 0 - 5.9-7.5 HD2 LYS 26 - HG LEU 23 far 0 94 0 - 6.3-8.1 QD2 LEU 73 - HG LEU 23 far 0 98 0 - 7.0-9.5 QD2 LEU 85 - HG LEU 23 far 0 98 0 - 8.2-21.2 QB ALA 75 - HG LEU 85 far 0 51 0 - 8.4-18.2 QB ALA 75 - HG LEU 87 far 0 56 0 - 9.1-18.1 QG1 VAL 47 - HG LEU 73 far 0 87 0 - 9.3-10.9 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 2.1-3.9 859=100, 858/2.1=86...(20) H LEU 73 - HG2 LYS 26 far 0 41 0 - 9.3-10.5 H GLY 29 - HG2 LYS 26 far 0 37 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3190 from cnoeabs.peaks (3.91, 0.78, 24.28 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 73 + QD1 LEU 73 OK 100 100 100 100 3.3-4.0 3167/2.1=70, 3.9=54...(20) HA LEU 23 + HG2 LYS 26 OK 26 30 100 86 1.9-4.0 6159/2.9=29, 3166=24...(11) HA GLU 22 - HG2 LYS 26 far 0 26 0 - 4.5-6.0 HA LEU 76 - HG2 LYS 26 far 0 20 0 - 4.5-6.1 HA LEU 76 - QD1 LEU 73 far 0 63 0 - 6.4-8.5 HA LEU 73 - HG2 LYS 26 far 0 41 0 - 7.4-8.6 HA LEU 23 - QD1 LEU 73 far 0 85 0 - 8.4-9.4 HA GLU 22 - QD1 LEU 73 far 0 76 0 - 9.0-10.7 Violated in 2 structures by 0.02 A. Peak 3191 from cnoeabs.peaks (1.75, 0.78, 24.28 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 74 - QD1 LEU 73 poor 20 78 25 - 2.2-5.4 QE MET 11 - QD1 LEU 73 poor 19 92 25 81 1.9-10.6 4243=58, 4693/4699=25...(5) HB2 ARG 27 - HG2 LYS 26 far 0 27 0 - 5.2-6.2 HB3 MET 48 - QD1 LEU 73 far 0 100 0 - 7.1-10.6 HB3 LYS 65 - QD1 LEU 73 far 0 87 0 - 7.9-11.5 HB3 ARG 28 - HG2 LYS 26 far 0 36 0 - 8.8-11.8 HB2 LEU 73 - HG2 LYS 26 far 0 41 0 - 9.2-10.8 QB ALA 74 - HG2 LYS 26 far 0 27 0 - 9.9-10.8 HB3 GLN 55 - QD1 LEU 73 far 0 100 0 - 10.0-13.0 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 10 assignments used, quality = 1.00: * HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 LYS 14 - QD1 LEU 73 far 0 71 0 - 6.3-14.2 HB3 LYS 91 - QD1 LEU 73 far 0 90 0 - 6.3-24.6 HB3 LYS 14 - QD1 LEU 73 far 0 71 0 - 6.7-15.3 HB3 ARG 27 - HG2 LYS 26 far 0 21 0 - 6.7-7.7 HB2 LYS 14 - HG2 LYS 26 far 0 24 0 - 8.5-21.1 HB2 LEU 30 - HG2 LYS 26 far 0 29 0 - 8.7-10.6 HB3 LYS 14 - HG2 LYS 26 far 0 24 0 - 9.0-21.8 HB3 LEU 73 - HG2 LYS 26 far 0 41 0 - 9.7-11.6 HG3 ARG 28 - HG2 LYS 26 far 0 39 0 - 9.8-12.5 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 17 assignments used, quality = 1.00: * HG LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QD1 LEU 73 poor 17 83 20 - 2.3-22.8 HG LEU 87 - QD1 LEU 73 far 10 98 10 - 2.9-20.6 HG LEU 85 - QD1 LEU 73 far 0 93 0 - 4.4-17.9 HB3 LEU 85 - QD1 LEU 73 far 0 63 0 - 4.6-18.5 HB2 LEU 12 - QD1 LEU 73 far 0 83 0 - 4.6-9.3 HG LEU 23 - HG2 LYS 26 far 0 39 0 - 4.6-6.5 HB2 LYS 14 - QD1 LEU 73 far 0 63 0 - 6.3-14.2 HD3 LYS 91 - QD1 LEU 73 far 0 87 0 - 6.7-24.1 HB3 LYS 14 - QD1 LEU 73 far 0 63 0 - 6.7-15.3 HD2 LYS 91 - QD1 LEU 73 far 0 85 0 - 6.9-25.0 HB2 LYS 68 - QD1 LEU 73 far 0 90 0 - 7.4-9.9 HG LEU 23 - QD1 LEU 73 far 0 99 0 - 8.3-9.7 HB2 LYS 14 - HG2 LYS 26 far 0 20 0 - 8.5-21.1 HB3 LYS 14 - HG2 LYS 26 far 0 20 0 - 9.0-21.8 HG LEU 85 - HG2 LYS 26 far 0 35 0 - 9.3-21.0 HG LEU 73 - HG2 LYS 26 far 0 41 0 - 9.3-11.9 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 10 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 2.6-3.0 3.0=53, 1674/4.1=15...(7) QD2 LEU 87 - QD1 LEU 73 far 10 100 10 - 1.9-17.4 QD2 LEU 85 - QD1 LEU 73 far 5 100 5 - 3.2-16.2 QB ALA 75 - QD1 LEU 73 far 0 60 0 - 5.0-6.9 QD2 LEU 85 - HG2 LYS 26 far 0 41 0 - 6.5-18.7 QD2 LEU 73 - HG2 LYS 26 far 0 41 0 - 6.7-10.3 QG1 VAL 47 - QD1 LEU 73 far 0 87 0 - 7.3-9.4 QG2 VAL 47 - QD1 LEU 73 far 0 100 0 - 8.5-10.4 QD2 LEU 30 - QD1 LEU 73 far 0 60 0 - 9.4-11.1 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 3.3-4.1 860=100, 858/2.1=92...(18) 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 1.9-4.1 3167=100, 3.0/3198=55...(20) HA LEU 76 - QD2 LEU 73 far 0 63 0 - 5.4-8.4 HA LEU 23 - QD2 LEU 73 far 0 85 0 - 6.0-9.3 HA GLU 22 - QD2 LEU 73 far 0 76 0 - 7.2-10.6 Violated in 4 structures by 0.16 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 2.2-2.6 3.1=96, 3.0/3167=50...(14) QE MET 11 - QD2 LEU 73 far 14 92 15 - 1.9-10.3 QB ALA 74 - QD2 LEU 73 far 4 78 5 - 3.2-5.7 HB3 MET 48 - QD2 LEU 73 far 0 100 0 - 8.0-10.9 HB3 LYS 65 - QD2 LEU 73 far 0 87 0 - 8.9-11.6 HB2 ARG 27 - QD2 LEU 73 far 0 78 0 - 9.6-12.6 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 2.1-3.2 3.1=100 HB2 LYS 14 - QD2 LEU 73 far 0 71 0 - 5.2-13.9 HB3 LYS 14 - QD2 LEU 73 far 0 71 0 - 5.7-14.9 HB3 LYS 91 - QD2 LEU 73 far 0 90 0 - 6.9-26.7 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 HB2 LEU 87 - QD2 LEU 73 far 8 83 10 - 2.6-24.0 HG LEU 87 - QD2 LEU 73 far 5 98 5 - 3.7-22.0 HG LEU 85 - QD2 LEU 73 far 5 93 5 - 3.6-18.1 HB2 LEU 12 - QD2 LEU 73 far 0 83 0 - 4.3-9.3 HB3 LEU 85 - QD2 LEU 73 far 0 63 0 - 5.0-17.4 HB2 LYS 14 - QD2 LEU 73 far 0 63 0 - 5.2-13.9 HB3 LYS 14 - QD2 LEU 73 far 0 63 0 - 5.7-14.9 HG LEU 23 - QD2 LEU 73 far 0 99 0 - 7.0-9.5 HD3 LYS 91 - QD2 LEU 73 far 0 87 0 - 7.2-26.2 HD2 LYS 91 - QD2 LEU 73 far 0 85 0 - 7.2-27.1 HB2 LYS 68 - QD2 LEU 73 far 0 90 0 - 7.7-10.1 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 - 5.2-7.9 HG2 LYS 26 - QD2 LEU 73 far 0 63 0 - 6.7-10.3 QD1 LEU 30 - QD2 LEU 73 far 0 99 0 - 7.3-9.2 QD2 LEU 79 - QD2 LEU 73 far 0 98 0 - 8.1-10.3 HG3 LYS 68 - QD2 LEU 73 far 0 65 0 - 8.9-10.6 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 2.7-2.9 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 - 4.1-5.2 HB2 LYS 91 - HA ALA 74 far 0 89 0 - 5.9-27.0 QE MET 11 - HA ALA 74 far 0 99 0 - 6.0-17.8 HD3 LYS 78 - HA ALA 74 far 0 99 0 - 7.8-8.8 HB3 GLN 55 - HA ALA 74 far 0 68 0 - 8.8-10.8 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 = 0.99: * H ALA 74 + QB ALA 74 OK 99 100 100 99 2.1-2.2 2.9=91, 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 - 9.5-16.2 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 2.8-2.9 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 9 assignments used, quality = 1.00: * QB ALA 75 + HA ALA 75 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 76 - HA ALA 75 far 0 96 0 - 6.1-6.6 QD2 LEU 73 - HA ALA 75 far 0 60 0 - 6.2-8.0 QD2 LEU 30 - HA ALA 75 far 0 100 0 - 6.9-7.8 QD1 LEU 87 - HA ALA 75 far 0 73 0 - 7.0-18.8 QD2 LEU 87 - HA ALA 75 far 0 71 0 - 8.3-17.5 QD1 LEU 85 - HA ALA 75 far 0 81 0 - 8.4-17.5 HB3 LEU 30 - HA ALA 75 far 0 60 0 - 8.6-10.5 HD3 LYS 26 - HA ALA 75 far 0 60 0 - 9.1-12.3 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 2.1-2.3 2.9=100 H GLU 25 - QB ALA 75 far 0 100 0 - 8.0-8.5 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 - 4.3-7.1 HG3 GLN 55 - QB ALA 75 far 0 93 0 - 4.4-7.0 HG2 GLU 22 - QB ALA 75 far 0 92 0 - 6.2-8.3 HB3 GLU 77 - QB ALA 75 far 0 92 0 - 7.0-7.5 HG3 GLU 33 - QB ALA 75 far 0 99 0 - 9.2-11.5 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 2.8-2.9 3.0=100 H ASP 82 - HA LEU 76 far 0 100 0 - 7.4-9.4 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 - 6.3-6.6 HB3 GLU 22 - HA LEU 76 far 0 100 0 - 6.7-9.4 HD2 LYS 78 - HA LEU 76 far 0 71 0 - 6.7-8.3 HB3 PRO 81 - HA LEU 76 far 0 73 0 - 7.6-9.0 HG3 PRO 81 - HA LEU 76 far 0 68 0 - 8.4-8.8 HG2 PRO 19 - HA LEU 76 far 0 93 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3218 from cnoeabs.peaks (1.46, 3.94, 58.16 ppm; 3.56 A): 2 out of 3 assignments used, quality = 1.00: * HB3 LEU 76 + HA LEU 76 OK 100 100 100 100 2.4-2.6 2.9=100 HG LEU 79 + HA LEU 76 OK 38 95 60 68 4.3-5.5 374/6158=35...(6) HG3 LYS 78 - HA LEU 76 far 0 99 0 - 6.8-8.1 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 2.7-3.1 3.6=100 HD3 LYS 78 - HA LEU 76 far 0 73 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 3220 from cnoeabs.peaks (0.88, 3.94, 58.16 ppm; 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 2.1/3221=77, 4.0=64...(16) QB ALA 75 + HA LEU 76 OK 93 96 100 98 3.7-3.9 4075/3.0=51, 5760/2.9=36...(16) HD3 LYS 26 - HA LEU 76 far 0 89 0 - 5.5-8.3 QD1 LEU 85 - HA LEU 76 far 0 98 0 - 5.7-15.7 QD2 LEU 30 - HA LEU 76 far 0 96 0 - 7.1-7.8 QD1 LEU 87 - HA LEU 76 far 0 96 0 - 7.5-16.4 HB3 LEU 30 - HA LEU 76 far 0 89 0 - 9.1-11.1 Violated in 3 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 1.9-2.6 3251=53, 4709/4240=42...(21) QD1 LEU 79 - HA LEU 76 far 0 81 0 - 4.5-6.1 QG1 VAL 50 - HA LEU 76 far 0 85 0 - 6.5-7.3 QG2 VAL 20 - HA LEU 76 far 0 93 0 - 8.9-9.9 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 2.3-2.6 869=100, 870/1.8=77...(17) H ASP 82 - HB2 LEU 76 far 0 100 0 - 8.6-9.8 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 2.1-3.3 4222=63, 4224/1.8=48...(8) HA LEU 23 - HB2 LEU 76 far 0 98 0 - 5.5-6.6 HA ALA 72 - HB2 LEU 76 far 0 81 0 - 5.6-6.6 HA ALA 71 - HB2 LEU 76 far 0 68 0 - 8.2-9.1 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 4 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 - 6.7-8.2 HG3 LYS 78 - HB2 LEU 76 far 0 99 0 - 8.5-9.2 HG LEU 12 - HB2 LEU 76 far 0 100 0 - 9.7-14.2 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 2.4-2.7 3.0=100 HD3 LYS 78 - HB2 LEU 76 far 0 73 0 - 9.5-10.3 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 2.1-2.3 3.1=100 QD1 LEU 85 - HB2 LEU 76 far 5 98 5 - 4.2-14.6 QB ALA 75 - HB2 LEU 76 far 0 96 0 - 4.5-4.7 HD3 LYS 26 - HB2 LEU 76 far 0 89 0 - 6.4-9.7 QD1 LEU 87 - HB2 LEU 76 far 0 96 0 - 6.7-17.0 QD2 LEU 30 - HB2 LEU 76 far 0 96 0 - 8.7-9.6 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 - 6.6-7.5 QD1 LEU 79 - HB2 LEU 76 far 0 81 0 - 6.7-8.3 QG2 VAL 20 - HB2 LEU 76 far 0 93 0 - 7.6-8.7 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 - 7.3-9.1 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 5 assignments used, quality = 1.00: * HA LEU 76 + HB3 LEU 76 OK 100 100 100 100 2.4-2.6 2.9=100 HA LEU 73 + HB3 LEU 76 OK 52 63 85 97 3.8-4.8 4224=63, 4222/1.8=55...(8) HA LEU 23 - HB3 LEU 76 far 0 98 0 - 5.1-6.0 HA ALA 72 - HB3 LEU 76 far 0 81 0 - 6.9-7.6 HA ALA 71 - HB3 LEU 76 far 0 68 0 - 10.0-10.6 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 HB3 GLU 22 - HB3 LEU 76 far 0 100 0 - 5.8-8.3 HB2 GLU 77 - HB3 LEU 76 far 0 95 0 - 6.0-6.5 HG2 PRO 19 - HB3 LEU 76 far 0 93 0 - 7.4-9.6 HB3 PRO 81 - HB3 LEU 76 far 0 73 0 - 8.0-9.4 HG3 PRO 84 - HB3 LEU 76 far 0 100 0 - 8.3-16.5 HD2 LYS 78 - HB3 LEU 76 far 0 71 0 - 8.8-10.0 HG3 PRO 81 - HB3 LEU 76 far 0 68 0 - 9.1-9.6 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 - 9.4-10.7 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 2.4-2.7 3.1=100 QD1 LEU 85 - HB3 LEU 76 far 5 98 5 - 3.8-14.2 QB ALA 75 - HB3 LEU 76 far 0 96 0 - 5.3-5.4 HD3 LYS 26 - HB3 LEU 76 far 0 89 0 - 5.5-8.2 QD1 LEU 87 - HB3 LEU 76 far 0 96 0 - 7.6-15.5 QD2 LEU 30 - HB3 LEU 76 far 0 96 0 - 8.8-9.5 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 2.0-2.4 3.1=100 QD1 LEU 79 - HB3 LEU 76 far 0 81 0 - 6.6-8.0 QG1 VAL 50 - HB3 LEU 76 far 0 85 0 - 7.6-8.4 QG2 VAL 20 - HB3 LEU 76 far 0 93 0 - 8.6-9.7 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 2.1-2.7 871=100, 873/2.1=71...(17) H ASP 82 - HG LEU 76 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3237 from cnoeabs.peaks (3.94, 1.81, 26.77 ppm; 4.01 A): 4 out of 5 assignments used, quality = 1.00: * HA LEU 76 + HG LEU 76 OK 100 100 100 100 2.7-3.1 3.6=100 HA LEU 23 + HG LEU 76 OK 97 98 100 99 3.2-4.6 3.0/4476=53, 3.0/4477=49...(13) HA ALA 72 + HG LEU 76 OK 65 81 85 95 4.2-5.1 2.1/5680=58, 4219/871=40...(10) HA LEU 73 + HG LEU 76 OK 59 63 100 94 3.0-4.0 4222/3.0=46, 4224/3.0=42...(8) HA ALA 71 - HG LEU 76 far 0 68 0 - 8.1-8.9 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 6 assignments used, quality = 1.00: * HB2 LEU 76 + HG LEU 76 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 GLU 22 - HG LEU 76 far 5 100 5 - 4.4-7.4 HG2 PRO 19 - HG LEU 76 far 0 93 0 - 6.4-8.0 HB2 GLU 77 - HG LEU 76 far 0 95 0 - 7.6-8.1 HB VAL 20 - HG LEU 76 far 0 99 0 - 8.5-9.7 HD2 LYS 78 - HG LEU 76 far 0 71 0 - 8.9-10.2 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 - 6.0-7.4 HG3 LYS 78 - HG LEU 76 far 0 99 0 - 9.0-10.1 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 90 96 100 94 3.3-3.6 4075/871=47, 5760/3.0=35...(12) HD3 LYS 26 - HG LEU 76 far 0 89 0 - 4.6-8.7 QD1 LEU 85 - HG LEU 76 far 0 98 0 - 6.1-16.5 QD2 LEU 30 - HG LEU 76 far 0 96 0 - 6.8-7.9 QD1 LEU 87 - HG LEU 76 far 0 96 0 - 7.7-16.7 HB3 LEU 30 - HG LEU 76 far 0 89 0 - 8.1-10.3 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 - 5.3-6.2 QD1 LEU 79 - HG LEU 76 far 0 81 0 - 5.6-7.9 QG2 VAL 20 - HG LEU 76 far 0 93 0 - 6.6-7.7 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 3.1-3.7 871/2.1=85, 873/2.1=75...(12) 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): 3 out of 5 assignments used, quality = 1.00: * HA LEU 76 + QD1 LEU 76 OK 100 100 100 100 3.8-3.9 3221/2.1=68, 2.9/3245=55...(16) HA LEU 23 + QD1 LEU 76 OK 85 98 95 91 2.8-4.4 3251/2.1=34, ~4468=22...(12) HA LEU 73 + QD1 LEU 76 OK 45 63 100 72 2.0-2.8 4222/3245=31...(6) HA ALA 72 - QD1 LEU 76 far 0 81 0 - 4.4-5.3 HA ALA 71 - QD1 LEU 76 far 0 68 0 - 7.2-8.1 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 2.1-2.3 3.1=91, 869/3243=30...(9) HB3 GLU 22 - QD1 LEU 76 poor 20 100 20 - 2.5-4.5 HG2 PRO 19 - QD1 LEU 76 far 0 93 0 - 4.2-5.5 HB VAL 20 - QD1 LEU 76 far 0 99 0 - 6.2-7.4 HB2 GLU 77 - QD1 LEU 76 far 0 95 0 - 6.8-7.1 HG3 PRO 84 - QD1 LEU 76 far 0 100 0 - 7.7-16.3 HB3 PRO 81 - QD1 LEU 76 far 0 73 0 - 9.1-10.2 HD2 LYS 78 - QD1 LEU 76 far 0 71 0 - 9.2-9.9 QE MET 48 - QD1 LEU 76 far 0 92 0 - 9.8-11.3 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 5 assignments used, quality = 1.00: * HB3 LEU 76 + QD1 LEU 76 OK 100 100 100 100 2.4-2.7 3.1=100 HG LEU 12 - QD1 LEU 76 far 0 100 0 - 6.8-10.2 HG LEU 79 - QD1 LEU 76 far 0 95 0 - 6.9-8.0 HG3 LYS 78 - QD1 LEU 76 far 0 99 0 - 9.1-9.9 HG2 LYS 65 - QD1 LEU 76 far 0 89 0 - 9.7-14.0 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 3 assignments used, quality = 1.00: * HG LEU 76 + QD1 LEU 76 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 91 - QD1 LEU 76 far 0 92 0 - 9.8-21.5 HD3 LYS 78 - QD1 LEU 76 far 0 73 0 - 9.8-10.7 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 1.9-2.1 2.1=100 QG2 VAL 20 - QD1 LEU 76 far 0 93 0 - 5.1-6.2 QG1 VAL 50 - QD1 LEU 76 far 0 85 0 - 5.5-6.5 QD1 LEU 79 - QD1 LEU 76 far 0 81 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 3250 from cnoeabs.peaks (8.54, 0.71, 23.37 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 76 + QD2 LEU 76 OK 100 100 100 100 3.2-3.9 873=100, 871/2.1=84...(11) H ASP 82 - QD2 LEU 76 far 0 100 0 - 7.0-9.5 Violated in 0 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 100 100 100 100 1.9-2.6 3221=84, 4240/4709=37...(21) HA LEU 23 + QD2 LEU 76 OK 88 98 100 90 1.9-2.6 3.0/4468=34, 3.0/5773=28...(15) HA LEU 73 - QD2 LEU 76 far 0 63 0 - 4.4-4.9 HA ALA 72 - QD2 LEU 76 far 0 81 0 - 5.1-6.1 HA ALA 71 - QD2 LEU 76 far 0 68 0 - 8.6-9.4 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 10 100 10 - 3.0-5.6 HG2 PRO 19 - QD2 LEU 76 far 0 93 0 - 6.5-7.6 HB2 GLU 77 - QD2 LEU 76 far 0 95 0 - 7.1-7.4 HB VAL 20 - QD2 LEU 76 far 0 99 0 - 7.6-8.7 HD2 LYS 78 - QD2 LEU 76 far 0 71 0 - 7.9-9.2 HB3 PRO 81 - QD2 LEU 76 far 0 73 0 - 8.2-9.5 HG3 PRO 84 - QD2 LEU 76 far 0 100 0 - 8.4-14.8 HG3 PRO 81 - QD2 LEU 76 far 0 68 0 - 8.6-9.3 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 4 assignments used, quality = 1.00: * HB3 LEU 76 + QD2 LEU 76 OK 100 100 100 100 2.0-2.4 3.1=100 HG LEU 79 - QD2 LEU 76 far 0 95 0 - 4.9-5.8 HG3 LYS 78 - QD2 LEU 76 far 0 99 0 - 7.9-9.2 HG LEU 12 - QD2 LEU 76 far 0 100 0 - 8.4-12.6 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 - 8.5-9.6 HB2 ARG 28 - QD2 LEU 76 far 0 81 0 - 9.6-11.2 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 1.9-2.1 2.1=100 HD3 LYS 26 - QD2 LEU 76 far 13 89 15 - 2.2-5.3 QB ALA 75 - QD2 LEU 76 far 10 96 10 - 3.5-4.4 QD1 LEU 85 - QD2 LEU 76 far 0 98 0 - 5.1-13.5 QD2 LEU 30 - QD2 LEU 76 far 0 96 0 - 5.5-6.2 QD1 LEU 87 - QD2 LEU 76 far 0 96 0 - 6.8-14.0 HB3 LEU 30 - QD2 LEU 76 far 0 89 0 - 7.4-8.5 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 - 7.8-15.9 H ASP 88 - HA GLU 77 far 0 95 0 - 7.9-20.8 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 7 assignments used, quality = 1.00: * HB2 GLU 77 + HA GLU 77 OK 100 100 100 100 2.6-2.9 3.0=100 HB2 LEU 76 - HA GLU 77 far 0 95 0 - 4.2-4.5 HB3 PRO 81 - HA GLU 77 far 0 97 0 - 4.4-5.9 HB3 PRO 19 - HA GLU 77 far 0 71 0 - 8.0-10.2 HG3 PRO 84 - HA GLU 77 far 0 97 0 - 8.1-13.7 HB2 PRO 19 - HA GLU 77 far 0 81 0 - 8.7-10.4 HG2 PRO 19 - HA GLU 77 far 0 100 0 - 9.7-12.6 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 2.2-2.3 3.0=100 HA ALA 75 - HA GLU 77 far 0 92 0 - 6.6-6.8 HG2 GLU 22 - HA GLU 77 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3261 from cnoeabs.peaks (2.22, 3.87, 58.49 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 77 + HA GLU 77 OK 100 100 100 100 3.5-3.7 3276=100, 3277/3.0=61...(15) Violated in 20 structures by 0.12 A. Peak 3262 from cnoeabs.peaks (2.46, 3.87, 58.49 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 77 + HA GLU 77 OK 100 100 100 100 3.0-3.9 3.7=100 Violated in 2 structures by 0.00 A. Peak 3263 from cnoeabs.peaks (8.26, 1.96, 29.43 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * H GLU 77 + HB2 GLU 77 OK 100 100 100 100 3.1-3.5 1093/1.8=78, 4.0=60...(9) H ASP 88 - HB2 GLU 77 far 0 95 0 - 6.1-22.9 H GLY 16 - HB3 GLU 22 far 0 49 0 - 6.1-10.2 H ALA 86 - HB2 GLU 77 far 0 95 0 - 7.2-18.2 H GLU 77 - HB3 GLU 22 far 0 86 0 - 8.4-11.0 H ALA 86 - HB3 GLU 22 far 0 77 0 - 9.7-24.2 Violated in 19 structures by 0.14 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 2.6-2.9 3.0=100 HA GLU 22 + HB3 GLU 22 OK 66 66 100 100 2.5-3.0 3.0=100 HA ALA 69 - HB3 GLU 22 far 0 85 0 - 7.0-9.0 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 7 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 80 86 100 93 2.4-3.0 3.0=58, 1.8/1565=37...(13) HB2 MET 21 - HB3 GLU 22 far 0 81 0 - 4.7-6.5 QE MET 21 - HB3 GLU 22 far 0 79 0 - 4.8-6.4 HB3 GLU 25 - HB3 GLU 22 far 0 47 0 - 5.3-6.4 HA ALA 75 - HB2 GLU 77 far 0 92 0 - 6.1-7.0 HA ALA 75 - HB3 GLU 22 far 0 74 0 - 9.8-13.1 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 2 assignments used, quality = 1.00: * HG2 GLU 77 + HB2 GLU 77 OK 100 100 100 100 2.4-2.8 3.0=100 HG2 GLU 25 - HB3 GLU 22 far 0 85 0 - 5.2-7.5 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 2.9-3.0 3.0=100 HG3 MET 21 - HB3 GLU 22 poor 17 86 20 - 3.1-7.5 HG3 GLU 25 - HB3 GLU 22 far 0 77 0 - 4.5-7.3 HG3 GLU 77 - HB3 GLU 22 far 0 86 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3269 from cnoeabs.peaks (8.26, 2.07, 29.43 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + HB3 GLU 77 OK 100 100 100 100 2.9-3.4 877=100, 3263/1.8=74...(10) H ALA 86 - HB3 GLU 77 far 0 95 0 - 6.1-18.0 H ASP 88 - HB3 GLU 77 far 0 95 0 - 6.8-22.9 Violated in 0 structures by 0.00 A. Peak 3270 from cnoeabs.peaks (3.87, 2.07, 29.43 ppm; 3.41 A): 2 out of 2 assignments used, quality = 1.00: * HA GLU 77 + HB3 GLU 77 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLU 22 + HB3 GLU 25 OK 37 46 100 81 2.6-3.7 4164/1.8=53, 1037/4.1=29...(6) 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 12 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 - 4.5-5.4 HB3 GLU 22 - HB3 GLU 25 far 0 51 0 - 5.3-6.4 HB3 PRO 81 - HB3 GLU 77 far 0 97 0 - 5.8-7.4 HB3 PRO 19 - HB3 GLU 77 far 0 71 0 - 7.2-9.4 HB2 PRO 19 - HB3 GLU 77 far 0 81 0 - 8.0-9.9 HG3 PRO 84 - HB3 GLU 77 far 0 97 0 - 8.1-15.5 HG2 PRO 19 - HB3 GLU 77 far 0 100 0 - 8.6-11.8 HB VAL 20 - HB3 GLU 25 far 0 43 0 - 9.2-10.7 HB2 PRO 19 - HB3 GLU 25 far 0 43 0 - 9.6-10.3 HB3 PRO 19 - HB3 GLU 25 far 0 37 0 - 9.7-10.7 HB2 LEU 76 - HB3 GLU 25 far 0 54 0 - 9.8-11.9 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 2.9-3.0 3.0=100 HG2 GLU 25 + HB3 GLU 25 OK 62 62 100 100 2.2-3.0 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 2.2-2.5 3.0=100 HG3 GLU 25 + HB3 GLU 25 OK 54 54 100 100 2.2-3.0 3.0=100 HG3 MET 21 - HB3 GLU 25 far 0 62 0 - 6.0-8.5 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 3 assignments used, quality = 1.00: * H GLU 77 + HG2 GLU 77 OK 100 100 100 100 1.9-2.0 878=96, 879/1.8=78...(13) H ALA 86 - HG2 GLU 77 far 0 95 0 - 8.0-19.0 H ASP 88 - HG2 GLU 77 far 0 95 0 - 8.5-24.1 Violated in 0 structures by 0.00 A. Peak 3276 from cnoeabs.peaks (3.87, 2.22, 36.55 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 77 + HG2 GLU 77 OK 100 100 100 100 3.5-3.7 3261=87, 3.0/3277=56...(15) HA GLU 22 - HG2 GLU 25 poor 11 45 25 - 2.7-5.0 HA ALA 69 - HG2 GLU 77 far 0 100 0 - 9.6-11.1 Violated in 20 structures by 0.28 A. Peak 3277 from cnoeabs.peaks (1.96, 2.22, 36.55 ppm; 3.01 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 77 + HG2 GLU 77 OK 100 100 100 100 2.4-2.8 3.0=100 HB2 LEU 76 - HG2 GLU 77 far 5 95 5 - 3.9-4.3 HB3 GLU 22 - HG2 GLU 25 far 0 49 0 - 5.2-7.5 HB3 PRO 81 - HG2 GLU 77 far 0 97 0 - 6.4-8.6 HB3 PRO 19 - HG2 GLU 77 far 0 71 0 - 7.2-9.2 HB2 PRO 19 - HG2 GLU 77 far 0 81 0 - 7.3-9.0 HG2 PRO 19 - HG2 GLU 77 far 0 100 0 - 8.5-11.0 HB VAL 20 - HG2 GLU 25 far 0 42 0 - 8.7-12.1 HB2 PRO 19 - HG2 GLU 25 far 0 42 0 - 9.7-11.3 HB3 PRO 19 - HG2 GLU 25 far 0 36 0 - 9.9-11.8 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 8 assignments used, quality = 0.99: * HB3 GLU 77 + HG2 GLU 77 OK 99 100 100 99 2.9-3.0 3.0=86, 1.8/3277=62...(9) HB3 GLU 25 + HG2 GLU 25 OK 30 31 100 97 2.2-3.0 3.0=87, 3.0/1642=39...(8) HB2 MET 21 - HG2 GLU 25 far 0 57 0 - 4.1-8.6 HA ALA 75 - HG2 GLU 77 far 0 92 0 - 4.3-5.3 HG2 GLU 22 - HG2 GLU 25 far 0 61 0 - 4.4-7.8 QE MET 21 - HG2 GLU 25 far 0 55 0 - 6.7-10.0 HG3 GLN 55 - HG2 GLU 77 far 0 60 0 - 8.7-12.3 HG2 GLU 22 - HG2 GLU 77 far 0 100 0 - 9.4-11.7 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 - 5.4-10.8 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 3 assignments used, quality = 1.00: * H GLU 77 + HG3 GLU 77 OK 100 100 100 100 2.0-2.4 879=100, 3275/1.8=69...(14) H ALA 86 - HG3 GLU 77 far 0 95 0 - 6.2-19.6 H ASP 88 - HG3 GLU 77 far 0 95 0 - 7.5-24.5 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 100 100 100 100 3.0-3.9 3.7=84, 3276/1.8=78...(15) HA GLU 22 + HG3 GLU 25 OK 28 39 90 78 1.9-4.7 4164/3.0=42, 1037/602=37...(5) HA ALA 69 - HG3 GLU 77 far 0 100 0 - 9.4-10.5 Violated in 2 structures by 0.01 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 2.9-3.0 3.0=100 HB2 LEU 76 + HG3 GLU 77 OK 47 95 80 62 3.2-4.1 4077/879=29, 1.8/5803=24...(7) HB3 GLU 22 - HG3 GLU 25 far 0 43 0 - 4.5-7.3 HB3 PRO 19 - HG3 GLU 77 far 0 71 0 - 6.2-8.2 HB2 PRO 19 - HG3 GLU 77 far 0 81 0 - 6.7-8.3 HG2 PRO 19 - HG3 GLU 77 far 0 100 0 - 7.2-10.1 HB3 PRO 81 - HG3 GLU 77 far 0 97 0 - 7.3-9.2 HB VAL 20 - HG3 GLU 25 far 0 36 0 - 8.6-10.5 HG3 PRO 84 - HG3 GLU 77 far 0 97 0 - 8.7-17.4 HB2 PRO 19 - HG3 GLU 25 far 0 36 0 - 8.9-11.5 HB3 PRO 19 - HG3 GLU 25 far 0 31 0 - 9.0-11.9 HB2 LEU 76 - HG3 GLU 25 far 0 46 0 - 9.0-12.8 HB3 GLU 22 - HG3 GLU 77 far 0 90 0 - 9.6-11.9 HG2 PRO 19 - HG3 GLU 25 far 0 53 0 - 9.9-13.5 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 2.2-2.5 3.0=100 HB3 GLU 25 + HG3 GLU 25 OK 27 27 100 100 2.2-3.0 3.0=100 HG2 GLU 22 - HG3 GLU 25 poor 11 53 20 - 3.2-7.6 HB2 MET 21 - HG3 GLU 25 far 0 50 0 - 4.5-7.2 HA ALA 75 - HG3 GLU 77 far 0 92 0 - 5.7-6.5 QE MET 21 - HG3 GLU 25 far 0 48 0 - 6.5-8.7 HG2 GLU 22 - HG3 GLU 77 far 0 100 0 - 8.7-11.0 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): 2 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 OK 33 95 35 99 4.3-5.1 4660/3.0=53, 4662/3.7=45...(15) QD PHE 80 - HA LYS 78 far 0 100 0 - 7.0-7.2 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 2.6-3.0 3.0=100 HB3 PRO 81 - HA LYS 78 poor 18 73 25 - 3.8-5.8 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 2.3-3.0 3.0=100 HG2 PRO 81 - HA LYS 78 far 0 97 0 - 4.7-6.4 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 2.4-4.0 3.7=100 HB3 LYS 91 - HA LYS 78 far 0 93 0 - 5.6-27.8 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 2.2-3.9 3.7=100 HG LEU 79 - HA LYS 78 far 0 85 0 - 5.3-7.2 HB3 LEU 76 - HA LYS 78 far 0 99 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3293 from cnoeabs.peaks (1.92, 4.26, 56.85 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HD2 LYS 78 + HA LYS 78 OK 100 100 100 100 2.0-4.0 3338=100, 3340/3.0=70...(18) HG3 PRO 81 - HA LYS 78 far 0 100 0 - 4.9-6.4 HB2 LEU 76 - HA LYS 78 far 0 71 0 - 7.4-7.5 Violated in 5 structures by 0.07 A. Peak 3294 from cnoeabs.peaks (1.78, 4.26, 56.85 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * HD3 LYS 78 + HA LYS 78 OK 100 100 100 100 2.5-4.0 3348=100, 1.8/3338=86...(18) QB ALA 74 - HA LYS 78 far 0 99 0 - 5.8-6.3 HB2 LYS 91 - HA LYS 78 far 0 98 0 - 6.5-28.9 HG LEU 76 - HA LYS 78 far 0 73 0 - 8.7-8.8 Violated in 2 structures by 0.01 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: HE3 LYS 78 + HA LYS 78 OK 100 100 100 100 2.8-5.7 5.7=100 * HE2 LYS 78 + HA LYS 78 OK 100 100 100 100 3.6-5.7 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: * HE3 LYS 78 + HA LYS 78 OK 100 100 100 100 2.8-5.7 5.7=100 HE2 LYS 78 + HA LYS 78 OK 100 100 100 100 3.6-5.7 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 2.2-2.4 882=100, 883/1.8=72...(11) QE PHE 57 + HB2 LYS 78 OK 94 95 100 100 2.0-3.2 4660/1.8=55, 4662/2.8=46...(21) QD PHE 80 - HB2 LYS 78 far 0 100 0 - 6.3-7.5 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 2.6-3.0 3.0=100 HA VAL 52 - HB2 LYS 78 far 0 92 0 - 9.4-11.2 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 - 7.1-8.9 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 2.2-2.4 2.8=100 HB3 LYS 91 - HB2 LYS 78 far 0 93 0 - 5.7-26.9 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 2.4-2.8 2.8=100 HG LEU 79 - HB2 LYS 78 poor 17 85 20 - 3.3-6.4 HB3 LEU 76 - HB2 LYS 78 far 0 99 0 - 6.9-7.7 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 = 0.99: * HD2 LYS 78 + HB2 LYS 78 OK 99 100 100 99 3.2-3.6 3340/1.8=77, 3.7=48...(17) HB2 LEU 76 - HB2 LYS 78 far 0 71 0 - 6.3-6.9 HG3 PRO 81 - HB2 LYS 78 far 0 100 0 - 7.3-8.8 Violated in 20 structures by 0.67 A. Peak 3304 from cnoeabs.peaks (1.78, 1.99, 33.27 ppm; 3.88 A): 2 out of 6 assignments used, quality = 1.00: * HD3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 3.8-4.1 3.7=100 QB ALA 74 + HB2 LYS 78 OK 77 99 95 82 4.0-4.9 5767/4236=59, 887/882=53 HB2 LYS 91 - HB2 LYS 78 far 0 98 0 - 6.7-27.9 HG LEU 76 - HB2 LYS 78 far 0 73 0 - 6.8-7.8 HB2 ARG 27 - HB2 LYS 78 far 0 99 0 - 9.4-11.3 QE MET 11 - HB2 LYS 78 far 0 92 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 3305 from cnoeabs.peaks (3.09, 1.99, 33.27 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: * HE2 LYS 78 + HB2 LYS 78 OK 100 100 100 100 4.0-5.3 4.4=100 HE3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 4.3-5.3 4.4=100 Violated in 0 structures by 0.00 A. Peak 3306 from cnoeabs.peaks (3.09, 1.99, 33.27 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: * HE3 LYS 78 + HB2 LYS 78 OK 100 100 100 100 4.3-5.3 4.4=100 HE2 LYS 78 + HB2 LYS 78 OK 100 100 100 100 4.0-5.3 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 2.7-3.1 883=100, 882/1.8=74...(14) QE PHE 57 + HB3 LYS 78 OK 94 95 100 100 2.3-2.8 4660=66, 2.2/4675=49...(21) QD PHE 80 - HB3 LYS 78 far 0 100 0 - 6.4-7.9 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 5 assignments used, quality = 1.00: * HA LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 52 - HB3 LYS 78 far 0 92 0 - 8.9-11.3 HA ASP 53 - HB3 LYS 78 far 0 85 0 - 9.3-13.1 HA LEU 85 - HB3 LYS 78 far 0 100 0 - 9.5-17.0 HA LEU 87 - HB3 LYS 78 far 0 95 0 - 9.9-23.0 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 - 6.1-8.3 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 2.5-3.0 2.8=100 HB3 LYS 91 - HB3 LYS 78 far 0 93 0 - 7.3-28.4 HB3 ARG 27 - HB3 LYS 78 far 0 100 0 - 9.3-13.1 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 2.3-3.0 2.8=100 HG LEU 79 + HB3 LYS 78 OK 63 85 75 99 2.9-5.0 374/372=56, 2.1/6116=51...(14) HB3 LEU 76 - HB3 LYS 78 far 0 99 0 - 7.3-8.3 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 2.0-3.0 3340=100, 3303/1.8=76...(17) HB2 LEU 76 - HB3 LYS 78 far 0 71 0 - 6.9-7.7 HG3 PRO 81 - HB3 LYS 78 far 0 100 0 - 6.9-8.6 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 6 assignments used, quality = 1.00: * HD3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 2.7-3.7 3350=100, 1.8/3340=96...(18) QB ALA 74 - HB3 LYS 78 far 10 99 10 - 4.2-5.4 HG LEU 76 - HB3 LYS 78 far 0 73 0 - 7.3-8.6 HB2 LYS 91 - HB3 LYS 78 far 0 98 0 - 8.3-29.4 HB2 ARG 27 - HB3 LYS 78 far 0 99 0 - 8.6-12.2 QE MET 11 - HB3 LYS 78 far 0 92 0 - 9.9-20.8 Violated in 1 structures by 0.01 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 3.3-4.8 4.4=100 HE3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 4.0-4.7 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: HE2 LYS 78 + HB3 LYS 78 OK 100 100 100 100 3.3-4.8 4.4=100 * HE3 LYS 78 + HB3 LYS 78 OK 100 100 100 100 4.0-4.7 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): 2 out of 3 assignments used, quality = 0.99: QE PHE 57 + HG2 LYS 78 OK 95 95 100 100 1.9-3.7 4662=85, 2.2/5826=58...(22) * H LYS 78 + HG2 LYS 78 OK 85 100 85 100 4.0-4.6 882/2.8=65, 883/2.8=64...(12) QD PHE 80 - HG2 LYS 78 far 0 100 0 - 6.7-9.0 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 4 assignments used, quality = 1.00: * HA LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.4-4.0 3.7=100 HA LEU 87 - HG2 LYS 78 far 0 95 0 - 8.4-24.2 HA ASP 53 - HG2 LYS 78 far 0 85 0 - 8.6-13.2 HA VAL 52 - HG2 LYS 78 far 0 92 0 - 8.9-12.5 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 2.2-2.4 2.8=100 HB3 PRO 81 - HG2 LYS 78 far 0 73 0 - 6.3-9.2 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 2.5-3.0 2.8=100 HG2 PRO 81 - HG2 LYS 78 far 0 97 0 - 6.5-9.4 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 poor 17 85 20 - 2.6-7.6 HB3 LEU 76 - HG2 LYS 78 far 0 99 0 - 8.3-9.8 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 2.5-3.0 2.9=100 HG3 PRO 81 - HG2 LYS 78 far 0 100 0 - 6.9-9.4 HB2 LEU 76 - HG2 LYS 78 far 0 71 0 - 8.1-9.1 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 6 assignments used, quality = 1.00: * HD3 LYS 78 + HG2 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 QB ALA 74 - HG2 LYS 78 far 0 99 0 - 4.9-6.6 HB2 LYS 91 - HG2 LYS 78 far 0 98 0 - 6.0-29.2 HG LEU 76 - HG2 LYS 78 far 0 73 0 - 8.2-10.0 HB2 ARG 27 - HG2 LYS 78 far 0 99 0 - 9.1-12.9 HG3 GLU 51 - HG2 LYS 78 far 0 71 0 - 9.9-13.4 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 2.1-3.6 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 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3327 from cnoeabs.peaks (7.20, 1.46, 24.65 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HG3 LYS 78 OK 95 100 95 100 4.2-4.7 882/2.8=72, 883/2.8=71...(15) QE PHE 57 + HG3 LYS 78 OK 95 95 100 100 1.9-3.9 4662/1.8=77, 4660/2.8=60...(22) QD PHE 80 - HG3 LYS 78 far 0 100 0 - 6.7-8.7 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 6 assignments used, quality = 1.00: * HA LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.2-3.9 3.7=100 HA LEU 87 - HG3 LYS 78 far 0 95 0 - 7.8-24.7 HA VAL 52 - HG3 LYS 78 far 0 92 0 - 9.1-12.4 HA ASP 53 - HG3 LYS 78 far 0 85 0 - 9.2-12.3 HA LEU 85 - HG3 LYS 78 far 0 100 0 - 9.3-17.4 HA ALA 89 - HG3 LYS 78 far 0 100 0 - 9.8-27.9 Violated in 2 structures by 0.01 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 2.4-2.8 2.8=100 HB3 PRO 81 - HG3 LYS 78 far 0 73 0 - 5.6-9.3 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 2.3-3.0 2.8=100 HG2 PRO 81 - HG3 LYS 78 far 0 97 0 - 5.9-9.6 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 - 6.4-28.7 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 2.5-3.0 2.9=100 HG3 PRO 81 - HG3 LYS 78 far 0 100 0 - 6.1-9.5 HB2 LEU 76 - HG3 LYS 78 far 0 71 0 - 8.5-9.2 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 5 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 - 5.1-6.5 HB2 LYS 91 - HG3 LYS 78 far 0 98 0 - 7.4-29.8 HG LEU 76 - HG3 LYS 78 far 0 73 0 - 9.0-10.1 HG3 GLU 51 - HG3 LYS 78 far 0 71 0 - 9.8-13.8 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 2.5-4.1 3.5=100 HE3 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.3-4.1 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 2.3-4.1 3.5=100 HE2 LYS 78 + HG3 LYS 78 OK 100 100 100 100 2.5-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3337 from cnoeabs.peaks (7.20, 1.92, 28.25 ppm; 3.93 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HD2 LYS 78 OK 95 100 95 100 4.5-4.9 883/3340=81, 882/3303=75...(12) QE PHE 57 + HD2 LYS 78 OK 95 95 100 100 2.3-4.8 3347/1.8=77...(21) QD PHE 80 - HD2 LYS 78 far 0 100 0 - 6.9-8.9 Violated in 14 structures by 0.07 A. Peak 3338 from cnoeabs.peaks (4.26, 1.92, 28.25 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.0-4.0 3293=99, 3.0/3340=69...(18) HA LEU 87 - HD2 LYS 78 far 0 95 0 - 7.0-22.0 HA ASP 53 - HD2 LYS 78 far 0 85 0 - 9.0-13.1 HA LEU 85 - HD2 LYS 78 far 0 100 0 - 9.2-18.4 HA VAL 52 - HD2 LYS 78 far 0 92 0 - 9.4-12.4 Violated in 5 structures by 0.07 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 poor 15 73 20 - 5.0-9.2 Violated in 0 structures by 0.00 A. Peak 3340 from cnoeabs.peaks (1.87, 1.92, 28.25 ppm; 2.50 A): 1 out of 2 assignments used, quality = 0.98: * HB3 LYS 78 + HD2 LYS 78 OK 98 100 100 98 2.0-3.0 3313=51, 1.8/3303=51...(17) HG2 PRO 81 - HD2 LYS 78 far 0 97 0 - 4.9-8.7 Violated in 15 structures by 0.27 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 2.5-3.0 2.9=100 HB3 LYS 91 - HD2 LYS 78 far 0 93 0 - 7.0-30.5 Violated in 0 structures by 0.00 A. Peak 3342 from cnoeabs.peaks (1.46, 1.92, 28.25 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 79 - HD2 LYS 78 poor 17 85 20 - 3.3-6.4 HB3 LEU 76 - HD2 LYS 78 far 0 99 0 - 8.8-10.0 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 5 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 - 5.0-7.3 HB2 LYS 91 - HD2 LYS 78 far 0 98 0 - 8.0-31.5 HG LEU 76 - HD2 LYS 78 far 0 73 0 - 8.9-10.2 HB2 ARG 27 - HD2 LYS 78 far 0 99 0 - 9.9-12.7 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 2.3-3.0 2.9=100 HE3 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.3-3.0 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 2.3-3.0 2.9=100 HE2 LYS 78 + HD2 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3347 from cnoeabs.peaks (7.20, 1.78, 28.25 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 57 + HD3 LYS 78 OK 94 95 100 100 3.4-4.6 4662/2.9=62...(21) ! H LYS 78 - HD3 LYS 78 far 0 100 0 - 4.8-5.6 QD PHE 80 - HD3 LYS 78 far 0 100 0 - 7.6-9.0 Violated in 13 structures by 0.16 A. Peak 3348 from cnoeabs.peaks (4.26, 1.78, 28.25 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.5-4.0 3294=76, 3338/1.8=76...(18) HA LEU 87 - HD3 LYS 78 far 0 95 0 - 7.5-22.9 HA LEU 85 - HD3 LYS 78 far 0 100 0 - 8.2-17.7 HA ASP 53 - HD3 LYS 78 far 0 85 0 - 8.9-12.4 HA VAL 52 - HD3 LYS 78 far 0 92 0 - 9.5-11.7 Violated in 17 structures by 0.12 A. Peak 3349 from cnoeabs.peaks (1.99, 1.78, 28.25 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 78 + HD3 LYS 78 OK 100 100 100 100 3.8-4.1 3.7=100 HB3 PRO 81 - HD3 LYS 78 far 0 73 0 - 6.4-8.8 Violated in 7 structures by 0.04 A. Peak 3350 from cnoeabs.peaks (1.87, 1.78, 28.25 ppm; 2.96 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LYS 78 + HD3 LYS 78 OK 100 100 100 100 2.7-3.7 3340/1.8=80, 3314=58...(18) HG2 PRO 81 - HD3 LYS 78 far 0 97 0 - 5.0-8.5 Violated in 9 structures by 0.11 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 2.3-3.0 2.9=100 HB3 LYS 91 - HD3 LYS 78 far 0 93 0 - 6.0-30.0 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 0 85 0 - 4.6-5.7 HB3 LEU 76 - HD3 LYS 78 far 0 99 0 - 9.4-10.7 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 - 5.2-8.6 HB2 LEU 76 - HD3 LYS 78 far 0 71 0 - 9.5-10.3 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 2.3-3.0 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 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3357 from cnoeabs.peaks (7.20, 3.09, 42.21 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 57 + HE3 LYS 78 OK 94 94 100 100 3.5-5.3 3347/2.9=76, 4662/3.5=70...(14) QE PHE 57 + HE2 LYS 78 OK 90 95 95 100 2.1-5.8 3347/2.9=76, 4662/3.5=70...(14) H LYS 78 - HE3 LYS 78 far 10 100 10 - 5.3-7.1 ! H LYS 78 - HE2 LYS 78 far 0 100 0 - 5.9-7.1 QD PHE 80 - HE3 LYS 78 far 0 100 0 - 6.6-10.1 QD PHE 80 - HE2 LYS 78 far 0 100 0 - 7.9-9.9 Violated in 2 structures by 0.02 A. Peak 3358 from cnoeabs.peaks (4.26, 3.09, 42.21 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: HA LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.8-5.7 3338/2.9=91, 3348/2.9=89...(15) * HA LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.6-5.7 3338/2.9=91, 3348/2.9=89...(15) HA LEU 87 - HE2 LYS 78 far 0 95 0 - 7.1-24.3 HA LEU 87 - HE3 LYS 78 far 0 94 0 - 7.4-24.4 HA ASP 53 - HE3 LYS 78 far 0 85 0 - 8.5-12.6 HA ASP 53 - HE2 LYS 78 far 0 85 0 - 8.6-13.4 HA ALA 89 - HE3 LYS 78 far 0 100 0 - 8.7-28.0 HA ALA 89 - HE2 LYS 78 far 0 100 0 - 9.0-27.5 HA VAL 52 - HE2 LYS 78 far 0 92 0 - 9.2-13.5 HA VAL 52 - HE3 LYS 78 far 0 92 0 - 9.2-13.5 HA LEU 85 - HE2 LYS 78 far 0 100 0 - 9.9-19.5 Violated in 1 structures by 0.00 A. Peak 3359 from cnoeabs.peaks (1.99, 3.09, 42.21 ppm; 4.56 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 4.0-5.3 4.4=100 HB2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 4.3-5.3 4.4=100 HB3 PRO 81 - HE3 LYS 78 far 0 73 0 - 5.9-10.5 HB3 PRO 81 - HE2 LYS 78 far 0 73 0 - 6.6-11.1 HB2 GLU 51 - HE2 LYS 78 far 0 68 0 - 9.6-15.6 HG2 GLU 49 - HE2 LYS 78 far 0 78 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 3360 from cnoeabs.peaks (1.87, 3.09, 42.21 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.3-4.8 3340/2.9=85, 3350/2.9=77...(18) HB3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 4.0-4.7 3340/2.9=85, 3350/2.9=77...(18) HG2 PRO 81 - HE3 LYS 78 far 0 97 0 - 5.0-10.1 HG2 PRO 81 - HE2 LYS 78 far 0 97 0 - 5.4-10.7 Violated in 14 structures by 0.10 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 2.1-3.6 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 5 93 5 - 4.1-30.9 HB3 LYS 91 - HE2 LYS 78 far 0 93 0 - 5.3-30.6 Violated in 0 structures by 0.00 A. Peak 3362 from cnoeabs.peaks (1.46, 3.09, 42.21 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HG3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.3-4.1 3.5=98, 2.8/3360=25...(14) * HG3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.5-4.1 3.5=98, 2.8/3360=25...(14) HG LEU 79 - HE3 LYS 78 poor 17 85 20 - 4.1-7.8 HG LEU 79 - HE2 LYS 78 far 0 85 0 - 4.5-8.5 HB3 LEU 76 - HE3 LYS 78 far 0 99 0 - 9.2-12.0 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 6 assignments used, quality = 1.00: * HD2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 PRO 81 - HE3 LYS 78 far 0 100 0 - 6.5-10.1 HG3 PRO 81 - HE2 LYS 78 far 0 100 0 - 6.6-11.0 HG3 GLU 49 - HE2 LYS 78 far 0 99 0 - 9.4-14.6 HB2 LEU 76 - HE3 LYS 78 far 0 71 0 - 9.4-11.6 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 11 assignments used, quality = 1.00: * HD3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 HD3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LYS 91 - HE3 LYS 78 far 0 98 0 - 5.2-31.9 QB ALA 74 - HE2 LYS 78 far 0 99 0 - 5.5-8.4 HB2 LYS 91 - HE2 LYS 78 far 0 98 0 - 6.0-31.8 QB ALA 74 - HE3 LYS 78 far 0 99 0 - 6.7-8.0 HG3 GLU 51 - HE2 LYS 78 far 0 71 0 - 9.0-14.1 HG3 GLU 51 - HE3 LYS 78 far 0 71 0 - 9.3-13.8 HG2 GLU 51 - HE2 LYS 78 far 0 73 0 - 9.3-15.1 HG2 GLU 51 - HE3 LYS 78 far 0 73 0 - 9.7-14.2 HG LEU 76 - HE3 LYS 78 far 0 73 0 - 9.8-12.2 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; 4.53 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 57 + HE3 LYS 78 OK 94 95 100 100 3.5-5.3 3347/2.9=76, 4662/3.5=70...(14) QE PHE 57 + HE2 LYS 78 OK 90 94 95 100 2.1-5.8 3347/2.9=76, 4662/3.5=70...(14) ! H LYS 78 - HE3 LYS 78 far 10 100 10 - 5.3-7.1 H LYS 78 - HE2 LYS 78 far 0 100 0 - 5.9-7.1 QD PHE 80 - HE3 LYS 78 far 0 100 0 - 6.6-10.1 QD PHE 80 - HE2 LYS 78 far 0 100 0 - 7.9-9.9 Violated in 2 structures by 0.02 A. Peak 3368 from cnoeabs.peaks (4.26, 3.09, 42.21 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: * HA LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.8-5.7 3338/2.9=91, 3348/2.9=89...(15) HA LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.6-5.7 3338/2.9=91, 3348/2.9=89...(15) HA LEU 87 - HE2 LYS 78 far 0 94 0 - 7.1-24.3 HA LEU 87 - HE3 LYS 78 far 0 95 0 - 7.4-24.4 HA ASP 53 - HE3 LYS 78 far 0 85 0 - 8.5-12.6 HA ASP 53 - HE2 LYS 78 far 0 85 0 - 8.6-13.4 HA ALA 89 - HE3 LYS 78 far 0 100 0 - 8.7-28.0 HA ALA 89 - HE2 LYS 78 far 0 100 0 - 9.0-27.5 HA VAL 52 - HE2 LYS 78 far 0 92 0 - 9.2-13.5 HA VAL 52 - HE3 LYS 78 far 0 92 0 - 9.2-13.5 HA LEU 85 - HE2 LYS 78 far 0 100 0 - 9.9-19.5 Violated in 1 structures by 0.00 A. Peak 3369 from cnoeabs.peaks (1.99, 3.09, 42.21 ppm; 4.56 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 4.3-5.3 4.4=100 HB2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 4.0-5.3 4.4=100 HB3 PRO 81 - HE3 LYS 78 far 0 73 0 - 5.9-10.5 HB3 PRO 81 - HE2 LYS 78 far 0 73 0 - 6.6-11.1 HB2 GLU 51 - HE2 LYS 78 far 0 68 0 - 9.6-15.6 HG2 GLU 49 - HE2 LYS 78 far 0 78 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 3370 from cnoeabs.peaks (1.87, 3.09, 42.21 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: HB3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 3.3-4.8 3340/2.9=85, 3350/2.9=77...(18) * HB3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 4.0-4.7 3340/2.9=85, 3350/2.9=77...(18) HG2 PRO 81 - HE3 LYS 78 far 0 97 0 - 5.0-10.1 HG2 PRO 81 - HE2 LYS 78 far 0 97 0 - 5.4-10.7 Violated in 14 structures by 0.10 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 2.1-3.6 3.5=100 HB3 LYS 91 - HE3 LYS 78 far 5 93 5 - 4.1-30.9 HB3 LYS 91 - HE2 LYS 78 far 0 93 0 - 5.3-30.6 Violated in 0 structures by 0.00 A. Peak 3372 from cnoeabs.peaks (1.46, 3.09, 42.21 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HG3 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.3-4.1 3.5=98, 2.8/3370=25...(14) HG3 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.5-4.1 3.5=98, 2.8/3370=25...(14) HG LEU 79 - HE3 LYS 78 poor 17 85 20 - 4.1-7.8 HG LEU 79 - HE2 LYS 78 far 0 85 0 - 4.5-8.5 HB3 LEU 76 - HE3 LYS 78 far 0 99 0 - 9.2-12.0 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 6 assignments used, quality = 1.00: * HD2 LYS 78 + HE3 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 HD2 LYS 78 + HE2 LYS 78 OK 100 100 100 100 2.3-3.0 2.9=100 HG3 PRO 81 - HE3 LYS 78 far 0 100 0 - 6.5-10.1 HG3 PRO 81 - HE2 LYS 78 far 0 100 0 - 6.6-11.0 HG3 GLU 49 - HE2 LYS 78 far 0 99 0 - 9.4-14.6 HB2 LEU 76 - HE3 LYS 78 far 0 71 0 - 9.4-11.6 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 11 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 2.3-3.0 2.9=100 HB2 LYS 91 - HE3 LYS 78 far 0 98 0 - 5.2-31.9 QB ALA 74 - HE2 LYS 78 far 0 99 0 - 5.5-8.4 HB2 LYS 91 - HE2 LYS 78 far 0 98 0 - 6.0-31.8 QB ALA 74 - HE3 LYS 78 far 0 99 0 - 6.7-8.0 HG3 GLU 51 - HE2 LYS 78 far 0 71 0 - 9.0-14.1 HG3 GLU 51 - HE3 LYS 78 far 0 71 0 - 9.3-13.8 HG2 GLU 51 - HE2 LYS 78 far 0 73 0 - 9.3-15.1 HG2 GLU 51 - HE3 LYS 78 far 0 73 0 - 9.7-14.2 HG LEU 76 - HE3 LYS 78 far 0 73 0 - 9.8-12.2 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 - 7.1-20.1 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 2.3-2.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 3381 from cnoeabs.peaks (1.48, 4.01, 55.46 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 79 + HA LEU 79 OK 100 100 100 100 3.4-3.7 2.1/3383=81, 2.1/3382=76...(16) HG3 LYS 78 - HA LEU 79 far 4 85 5 - 3.0-5.6 HB3 LEU 76 - HA LEU 79 far 0 95 0 - 7.8-8.2 QB ALA 72 - HA LEU 79 far 0 87 0 - 10.0-10.9 Violated in 18 structures by 0.14 A. Peak 3382 from cnoeabs.peaks (0.74, 4.01, 55.46 ppm; 2.98 A): 1 out of 3 assignments used, quality = 0.99: * QD1 LEU 79 + HA LEU 79 OK 99 100 100 99 1.9-3.9 2.1/3383=68, 2.1/3381=51...(15) QD2 LEU 76 - HA LEU 79 far 0 81 0 - 6.5-7.2 HG2 LYS 26 - HA LEU 79 far 0 97 0 - 8.9-10.7 Violated in 19 structures by 0.69 A. Peak 3383 from cnoeabs.peaks (0.78, 4.01, 55.46 ppm; 2.74 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HA LEU 79 OK 100 100 100 100 2.0-2.7 3413=98, 2.1/3382=53...(18) QD1 LEU 23 - HA LEU 79 far 0 100 0 - 6.1-7.1 QD1 LEU 30 - HA LEU 79 far 0 92 0 - 8.3-9.8 QD1 LEU 73 - HA LEU 79 far 0 98 0 - 9.6-12.7 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 2.3-2.7 892=100, 893/1.8=84...(16) H LEU 87 - HB2 LEU 79 far 0 100 0 - 9.9-19.2 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 2 assignments used, quality = 1.00: * HA LEU 79 + HB2 LEU 79 OK 100 100 100 100 3.0-3.0 2.9=100 HA PRO 19 - HB2 LEU 79 far 0 85 0 - 9.9-11.9 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 HG3 LYS 78 - HB2 LEU 79 far 4 85 5 - 4.7-7.0 HB3 LEU 76 - HB2 LEU 79 far 0 95 0 - 5.8-6.3 QB ALA 72 - HB2 LEU 79 far 0 87 0 - 7.7-8.9 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 2.4-3.2 3.1=100 QD2 LEU 76 - HB2 LEU 79 far 8 81 10 - 4.2-4.9 HG2 LYS 26 - HB2 LEU 79 far 0 97 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 3390 from cnoeabs.peaks (0.78, 1.25, 42.76 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 79 + HB2 LEU 79 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 23 + HB2 LEU 79 OK 24 100 35 69 3.7-4.8 5874/4724=45...(4) QD1 LEU 30 - HB2 LEU 79 far 0 92 0 - 6.0-7.5 QD1 LEU 73 - HB2 LEU 79 far 0 98 0 - 8.7-11.3 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...(13) H LEU 87 - HB3 LEU 79 far 0 100 0 - 9.0-20.8 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 2.3-2.5 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 - 8.3-9.8 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 2.4-3.0 3.0=100 HG3 LYS 78 - HB3 LEU 79 far 4 85 5 - 4.7-7.2 HB3 LEU 76 - HB3 LEU 79 far 0 95 0 - 7.2-8.0 QB ALA 72 - HB3 LEU 79 far 0 87 0 - 8.9-10.1 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 2.1-2.4 3.1=100 QD2 LEU 76 - HB3 LEU 79 far 0 81 0 - 5.5-6.4 HG2 LYS 26 - HB3 LEU 79 far 0 97 0 - 7.5-8.9 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 2.4-3.2 3.1=100 QD1 LEU 23 - HB3 LEU 79 far 0 100 0 - 4.6-5.9 QD1 LEU 30 - HB3 LEU 79 far 0 92 0 - 6.6-8.3 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 2.1-3.8 894=100, 895/2.1=84...(18) H LYS 56 - HG LEU 79 far 0 98 0 - 8.0-8.8 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 3.4-3.7 4.3=100 HD2 PRO 19 - HG LEU 12 poor 17 56 30 - 4.4-6.7 HA PRO 19 - HG LEU 12 far 0 52 0 - 6.3-9.6 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 6 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 3 61 5 - 5.2-9.9 HG3 LYS 17 - HG LEU 12 far 0 52 0 - 6.3-9.7 HB3 LEU 23 - HG LEU 79 far 0 99 0 - 7.3-8.2 HG3 LYS 65 - HG LEU 12 far 0 62 0 - 9.2-15.2 HG3 LYS 56 - HG LEU 79 far 0 63 0 - 9.6-12.1 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 2.4-3.0 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 7 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 - 4.9-5.8 QG2 VAL 20 - HG LEU 12 far 0 67 0 - 7.0-9.5 HG2 LYS 26 - HG LEU 79 far 0 97 0 - 7.6-8.7 QD2 LEU 76 - HG LEU 12 far 0 49 0 - 8.4-12.6 QG1 VAL 20 - HG LEU 12 far 0 66 0 - 8.6-10.7 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 poor 20 100 20 - 3.7-4.9 QD1 LEU 30 - HG LEU 79 far 0 92 0 - 5.6-7.3 QD1 LEU 73 - HG LEU 12 far 0 66 0 - 6.3-9.4 QD1 LEU 73 - HG LEU 79 far 0 98 0 - 8.1-11.6 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 3.6-3.9 895=100, 894/2.1=94...(15) H LYS 56 - QD1 LEU 79 far 0 98 0 - 6.4-7.4 H LEU 87 - QD1 LEU 79 far 0 100 0 - 9.1-17.7 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 2 assignments used, quality = 1.00: * HA LEU 79 + QD1 LEU 79 OK 100 100 100 100 1.9-3.9 4.0=100 HA PRO 19 - QD1 LEU 79 far 0 85 0 - 9.3-11.1 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 2.4-3.2 3.1=100 HB3 LEU 23 - QD1 LEU 79 far 0 99 0 - 6.6-8.4 HG3 LYS 56 - QD1 LEU 79 far 0 63 0 - 7.4-10.0 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 2.1-2.4 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 - 4.6-6.6 HB3 LEU 76 - QD1 LEU 79 far 0 95 0 - 6.6-8.0 QB ALA 72 - QD1 LEU 79 far 0 87 0 - 6.7-8.2 HB2 LYS 56 - QD1 LEU 79 far 0 68 0 - 7.6-9.0 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 1.9-2.1 2.1=100 QD1 LEU 23 - QD1 LEU 79 far 5 100 5 - 3.3-4.9 QD1 LEU 30 - QD1 LEU 79 far 0 92 0 - 4.2-6.2 QD1 LEU 73 - QD1 LEU 79 far 0 98 0 - 8.1-11.0 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 1.9-2.9 896=100, 894/2.1=85...(18) H LYS 56 - QD2 LEU 79 far 0 98 0 - 6.1-7.0 H LEU 87 - QD2 LEU 79 far 0 100 0 - 7.4-16.9 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 2 assignments used, quality = 1.00: * HA LEU 79 + QD2 LEU 79 OK 100 100 100 100 2.0-2.7 3383=100, 3382/2.1=53...(19) HA PRO 19 - QD2 LEU 79 far 0 85 0 - 9.3-12.1 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 2.3-3.2 3.1=100 HB3 LEU 23 - QD2 LEU 79 far 0 99 0 - 6.8-8.8 HG3 LYS 56 - QD2 LEU 79 far 0 63 0 - 7.7-9.9 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 2.4-3.2 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): 2 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 OK 69 85 85 95 2.0-4.1 5815=44, 1.8/5814=28...(15) HB3 LEU 76 - QD2 LEU 79 far 0 95 0 - 6.4-7.7 QB ALA 72 - QD2 LEU 79 far 0 87 0 - 6.5-8.6 HB2 LYS 56 - QD2 LEU 79 far 0 68 0 - 7.7-8.7 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 5 assignments used, quality = 1.00: * QD1 LEU 79 + QD2 LEU 79 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 76 - QD2 LEU 79 far 0 81 0 - 5.1-6.5 HG2 LYS 26 - QD2 LEU 79 far 0 97 0 - 8.1-9.1 QG2 VAL 20 - QD2 LEU 79 far 0 99 0 - 8.7-11.2 QG1 VAL 20 - QD2 LEU 79 far 0 98 0 - 9.8-11.6 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 3 assignments used, quality = 1.00: * HB2 PHE 80 + HA PHE 80 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 81 + HA PHE 80 OK 76 78 100 98 2.1-3.0 1.8/5880=65, 3.8=56...(13) HD2 ARG 27 - HA PHE 80 far 0 99 0 - 9.0-11.6 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 2.3-3.0 3.0=100 HB2 ASP 53 - HA PHE 80 far 0 95 0 - 9.0-11.1 HE2 LYS 14 - HA PHE 80 far 0 100 0 - 9.2-30.1 HE3 LYS 14 - HA PHE 80 far 0 100 0 - 9.4-30.6 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 4.6-4.8 2.2/3424=99, 4717/3.0=79...(11) 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 2.4-2.7 4584=84, 4713/3.0=40...(16) H LYS 78 - HA PHE 80 far 0 99 0 - 6.2-6.4 QE PHE 57 - HA PHE 80 far 0 99 0 - 8.6-9.1 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 2.7-3.8 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 2.3-3.0 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 - 7.3-28.6 HE2 LYS 14 - HB2 PHE 80 far 0 100 0 - 7.4-28.2 HB2 ASP 53 - HB2 PHE 80 far 0 95 0 - 9.7-12.1 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 4.4-4.5 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 2.3-2.7 2.5=100 H LYS 78 - HB2 PHE 80 far 0 99 0 - 5.5-7.2 QE PHE 57 - HB2 PHE 80 far 0 99 0 - 8.5-9.8 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 2.7-3.8 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 2.3-3.0 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 3 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 - 4.3-5.1 HD2 ARG 27 - HB3 PHE 80 far 0 99 0 - 9.3-11.5 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 4.4-4.5 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 2.3-2.7 2.5=100 H LYS 78 - HB3 PHE 80 far 0 99 0 - 5.2-7.2 QE PHE 57 - HB3 PHE 80 far 0 99 0 - 8.2-9.9 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 4.6-4.8 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 5 assignments used, quality = 0.99: * HB2 PHE 80 + QE PHE 80 OK 89 89 100 100 4.4-4.5 4.4=100 HD2 ARG 27 + QE PHE 80 OK 87 87 100 100 4.3-6.5 3.0/4722=79...(18) HD3 PRO 81 + QE PHE 80 OK 54 64 85 99 6.2-6.7 3.8/3423=74, ~5910=73...(5) HD2 ARG 28 - QE PHE 80 far 0 74 0 - 7.5-11.6 HB2 PHE 57 - QE PHE 80 far 0 80 0 - 9.5-10.3 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 = 0.95: * HB3 PHE 80 + QE PHE 80 OK 89 89 100 100 4.4-4.5 4.4=100 HB2 ASP 53 + QE PHE 80 OK 52 80 75 87 5.6-7.9 5845/5868=74...(3) HB2 ASN 24 - QE PHE 80 far 0 81 0 - 8.3-9.3 HE3 LYS 14 - QE PHE 80 far 0 89 0 - 9.1-26.0 HE2 LYS 14 - QE PHE 80 far 0 88 0 - 9.8-25.5 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 H LYS 78 - QE PHE 80 far 0 87 0 - 6.6-7.1 QE PHE 57 - QE PHE 80 far 0 86 0 - 6.6-7.4 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 2.4-2.7 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 5 assignments used, quality = 1.00: * HB2 PHE 80 + QD PHE 80 OK 100 100 100 100 2.3-2.7 2.5=100 HD3 PRO 81 + QD PHE 80 OK 77 77 100 99 4.1-5.1 3.8/3424=74, 1.8/5910=74...(8) HD2 ARG 27 - QD PHE 80 far 0 99 0 - 6.5-8.6 HD2 ARG 28 - QD PHE 80 far 0 88 0 - 9.6-13.7 HB2 PHE 57 - QD PHE 80 far 0 94 0 - 9.6-10.3 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 5 assignments used, quality = 1.00: * HB3 PHE 80 + QD PHE 80 OK 100 100 100 100 2.3-2.7 2.5=100 HB2 ASP 53 - QD PHE 80 far 0 94 0 - 7.0-9.2 HE3 LYS 14 - QD PHE 80 far 0 100 0 - 7.6-25.5 HE2 LYS 14 - QD PHE 80 far 0 100 0 - 8.0-25.0 HB2 ASN 24 - QD PHE 80 far 0 95 0 - 10.0-11.0 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 3.6-4.1 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 3.0-4.0 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 6 assignments used, quality = 1.00: * HB3 PRO 81 + HD2 PRO 81 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 LYS 78 - HD2 PRO 81 far 0 73 0 - 6.1-8.0 HB2 GLU 77 - HD2 PRO 81 far 0 97 0 - 6.2-7.9 HG3 PRO 84 - HD2 PRO 81 far 0 81 0 - 7.9-13.1 HB2 LEU 76 - HD2 PRO 81 far 0 73 0 - 8.0-8.9 HG2 PRO 84 - HD2 PRO 81 far 0 68 0 - 8.4-12.9 Violated in 14 structures by 0.09 A. Peak 3452 from cnoeabs.peaks (1.86, 3.38, 50.06 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 81 + HD2 PRO 81 OK 100 100 100 100 2.3-3.0 2.3=100 HB3 LYS 78 - HD2 PRO 81 far 0 97 0 - 5.4-7.8 HB3 PRO 84 - HD2 PRO 81 far 0 99 0 - 7.2-14.0 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 4 assignments used, quality = 1.00: * HG3 PRO 81 + HD2 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 LYS 78 - HD2 PRO 81 far 0 100 0 - 4.4-8.8 HG3 PRO 84 - HD2 PRO 81 far 0 60 0 - 7.9-13.1 HB2 LEU 76 - HD2 PRO 81 far 0 68 0 - 8.0-8.9 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 - 4.3-5.0 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 3.6-4.1 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 3.0-4.0 3.0=100 Violated in 2 structures by 0.00 A. Peak 3458 from cnoeabs.peaks (1.97, 3.16, 50.06 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 81 + HD3 PRO 81 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 LYS 78 - HD3 PRO 81 far 0 73 0 - 5.6-7.9 HB2 GLU 77 - HD3 PRO 81 far 0 97 0 - 6.0-7.7 HB2 LEU 76 - HD3 PRO 81 far 0 73 0 - 7.9-8.9 HG2 PRO 84 - HD3 PRO 81 far 0 68 0 - 9.1-13.0 HG3 PRO 84 - HD3 PRO 81 far 0 81 0 - 9.4-13.1 Violated in 15 structures by 0.01 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 2.3-3.0 2.3=100 HB3 LYS 78 - HD3 PRO 81 far 0 97 0 - 5.4-7.1 HB3 PRO 84 - HD3 PRO 81 far 0 99 0 - 8.9-13.9 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 2.3-3.0 2.3=100 HD2 LYS 78 - HD3 PRO 81 far 0 100 0 - 4.3-7.6 HB2 LEU 76 - HD3 PRO 81 far 0 68 0 - 7.9-8.9 HG3 PRO 84 - HD3 PRO 81 far 0 60 0 - 9.4-13.1 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): 2 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 OK 22 97 60 37 3.9-4.6 3.0/6049=37 HB2 LYS 78 - HA PRO 81 far 0 73 0 - 6.8-6.9 HB2 LEU 76 - HA PRO 81 far 0 73 0 - 6.8-7.2 HG3 PRO 84 - HA PRO 81 far 0 81 0 - 8.6-11.1 HG2 PRO 84 - HA PRO 81 far 0 68 0 - 8.7-11.1 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 3.9-4.0 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 - 7.9-10.8 Violated in 8 structures by 0.04 A. Peak 3467 from cnoeabs.peaks (1.92, 4.41, 63.40 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.91: * HG3 PRO 81 + HA PRO 81 OK 91 100 100 91 3.9-4.0 3.8=75, 390/386=52, 5913/4.8=21 HD2 LYS 78 - HA PRO 81 far 0 100 0 - 6.2-8.5 HB2 LEU 76 - HA PRO 81 far 0 68 0 - 6.8-7.2 HG3 PRO 84 - HA PRO 81 far 0 60 0 - 8.6-11.1 Violated in 20 structures by 0.46 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 3.6-4.1 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 3.6-4.1 3.6=100 HB2 PHE 80 - HA PRO 81 lone 4 78 30 17 4.9-5.6 392/386=16 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 - 4.1-15.5 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 10 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 - 4.5-6.4 HG2 PRO 19 - HG2 MET 11 far 0 66 0 - 5.1-10.4 HB2 LYS 78 - HB2 PRO 81 far 0 73 0 - 6.4-8.3 HB3 PRO 19 - HG2 MET 11 far 0 62 0 - 6.8-11.5 HB2 PRO 19 - HG2 MET 11 far 0 66 0 - 6.9-11.8 HB2 LEU 76 - HB2 PRO 81 far 0 73 0 - 8.5-9.8 HE3 LYS 68 - HG2 MET 11 far 0 57 0 - 8.5-16.5 HG3 PRO 84 - HB2 PRO 81 far 0 81 0 - 8.7-11.7 HG2 PRO 84 - HB2 PRO 81 far 0 68 0 - 8.9-11.7 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 HG3 PRO 19 - HG2 MET 11 far 0 69 0 - 4.5-10.8 HB VAL 66 - HG2 MET 11 far 0 56 0 - 4.8-14.5 HB3 LYS 78 - HB2 PRO 81 far 0 97 0 - 6.1-8.3 HB3 PRO 84 - HB2 PRO 81 far 0 99 0 - 8.2-11.8 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 8 assignments used, quality = 1.00: * HG3 PRO 81 + HB2 PRO 81 OK 100 100 100 100 2.3-3.0 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 37 38 100 97 2.2-2.9 3.0=92, ~1146=19...(11) HD2 LYS 78 - HB2 PRO 81 far 0 100 0 - 4.9-9.1 HB VAL 20 - HG2 MET 11 far 0 56 0 - 7.9-14.5 HB2 LEU 76 - HB2 PRO 81 far 0 68 0 - 8.5-9.8 HG3 PRO 84 - HB2 PRO 81 far 0 60 0 - 8.7-11.7 QE MET 48 - HG2 MET 11 far 0 65 0 - 9.2-15.0 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 3.0-4.0 3.0=100 HA VAL 20 - HG2 MET 11 far 0 71 0 - 8.8-14.2 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 3.0-4.0 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 - 9.1-10.3 HA GLN 55 - HB2 GLN 58 far 0 92 0 - 9.9-10.7 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...(15) 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 - 5.8-6.4 HB3 LYS 78 - HB3 PRO 81 far 0 97 0 - 6.1-8.3 HB ILE 35 - HB2 GLN 58 far 0 84 0 - 6.2-7.1 HB3 PRO 84 - HB3 PRO 81 far 0 99 0 - 8.7-12.0 Violated in 7 structures by 0.04 A. Peak 3481 from cnoeabs.peaks (1.92, 1.97, 31.47 ppm; 2.41 A): 2 out of 9 assignments used, quality = 1.00: * HG3 PRO 81 + HB3 PRO 81 OK 100 100 100 100 2.3-3.0 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 - 3.7-6.4 HD2 LYS 78 - HB3 PRO 81 far 0 100 0 - 5.0-9.2 HB VAL 47 - HB2 GLN 58 far 0 86 0 - 7.2-7.8 HB2 LEU 76 - HB3 PRO 81 far 0 68 0 - 8.5-9.9 QE MET 48 - HB2 GLN 58 far 0 86 0 - 9.0-9.4 HB2 GLU 33 - HB2 GLN 58 far 0 65 0 - 9.3-11.3 HG3 PRO 84 - HB3 PRO 81 far 0 60 0 - 10.0-11.5 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 3.0-4.0 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 3.0-4.0 3.0=100 HB2 PHE 57 - HB2 GLN 58 far 0 88 0 - 5.3-5.7 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 3.9-4.0 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 - 6.7-8.1 HB2 LYS 78 - HG2 PRO 81 far 0 73 0 - 7.1-8.9 HG2 PRO 84 - HG2 PRO 81 far 0 68 0 - 7.7-12.8 HG3 PRO 84 - HG2 PRO 81 far 0 81 0 - 8.0-13.2 HB2 LEU 76 - HG2 PRO 81 far 0 73 0 - 9.8-10.3 Violated in 2 structures by 0.01 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 - 4.9-8.7 HG3 PRO 84 - HG2 PRO 81 far 0 60 0 - 8.0-13.2 HB2 LEU 76 - HG2 PRO 81 far 0 68 0 - 9.8-10.3 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 2.3-3.0 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 2.3-3.0 2.3=100 HB2 PHE 80 - HG2 PRO 81 far 0 78 0 - 6.0-6.9 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 3.9-4.0 3.8=100 HA PRO 81 - HG3 PRO 84 far 0 60 0 - 8.6-11.1 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 2.3-3.0 2.3=100 HB2 PRO 81 - HG3 PRO 84 far 0 60 0 - 8.7-11.7 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 10 assignments used, quality = 1.00: * HB3 PRO 81 + HG3 PRO 81 OK 100 100 100 100 2.3-3.0 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 - 6.9-7.9 HG3 PRO 84 - HG3 PRO 81 far 0 81 0 - 7.1-13.2 HB2 LYS 78 - HG3 PRO 81 far 0 73 0 - 7.3-8.8 HG2 PRO 84 - HG3 PRO 81 far 0 68 0 - 7.7-13.2 HB2 LEU 76 - HG3 PRO 84 far 0 37 0 - 8.8-17.7 HB2 GLU 77 - HG3 PRO 84 far 0 54 0 - 9.4-15.2 HB2 LEU 76 - HG3 PRO 81 far 0 73 0 - 9.9-10.2 HB3 PRO 81 - HG3 PRO 84 far 0 60 0 - 10.0-11.5 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 2.3-3.0 2.3=100 HB3 LYS 78 - HG3 PRO 81 far 0 97 0 - 6.9-8.6 HB3 PRO 84 - HG3 PRO 81 far 0 99 0 - 7.1-13.7 HG2 PRO 81 - HG3 PRO 84 far 0 60 0 - 8.0-13.2 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 2 assignments used, quality = 1.00: * HD2 PRO 81 + HG3 PRO 81 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 81 - HG3 PRO 84 far 0 60 0 - 7.9-13.1 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 2.3-3.0 2.3=100 HB2 PHE 80 - HG3 PRO 81 far 0 78 0 - 6.0-6.9 HB2 PHE 80 - HG3 PRO 84 far 0 40 0 - 8.7-13.6 HD3 PRO 81 - HG3 PRO 84 far 0 60 0 - 9.4-13.1 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 3 assignments used, quality = 1.00: * HB2 ASP 82 + HA ASP 82 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 ASN 90 - HA ASP 82 far 0 60 0 - 6.8-27.1 HB2 ASP 88 - HA ASP 82 far 0 83 0 - 7.8-19.8 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 3 assignments used, quality = 1.00: * HB3 ASP 82 + HA ASP 82 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ASP 88 - HA ASP 82 far 0 98 0 - 8.9-19.6 HB2 PHE 46 - HA GLU 33 far 0 89 0 - 9.3-10.1 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 4 assignments used, quality = 1.00: * H ASP 82 + HB2 ASP 82 OK 100 100 100 100 3.1-3.9 905=100, 906/1.8=87, 393/395=49 H ASP 82 - HB2 ASP 88 far 0 78 0 - 5.8-21.1 H LEU 76 - HB2 ASP 88 far 0 78 0 - 7.3-27.1 H GLY 61 - HB2 ASP 88 far 0 75 0 - 8.4-41.6 Violated in 5 structures by 0.04 A. Peak 3503 from cnoeabs.peaks (4.62, 2.69, 40.82 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 82 + HB2 ASP 82 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 12 - HB2 ASP 88 far 0 73 0 - 4.8-34.2 HA ASP 82 - HB2 ASP 88 far 0 78 0 - 7.8-19.8 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 3 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 HB3 ASP 82 - HB2 ASP 88 far 0 78 0 - 9.0-21.5 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 4 assignments used, quality = 1.00: * H ASP 82 + HB3 ASP 82 OK 100 100 100 100 2.1-3.4 906=100, 905/1.8=77...(4) H ASP 82 - HB3 ASP 88 far 0 94 0 - 7.2-19.8 H LEU 76 - HB3 ASP 88 far 0 94 0 - 8.1-25.8 H GLY 61 - HB3 ASP 88 far 0 91 0 - 9.6-40.3 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 3 assignments used, quality = 1.00: * HA ASP 82 + HB3 ASP 82 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 12 - HB3 ASP 88 far 0 90 0 - 5.5-32.9 HA ASP 82 - HB3 ASP 88 far 0 94 0 - 8.9-19.6 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 5 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 - 4.3-10.2 HB3 ASN 90 - HB3 ASP 82 far 0 60 0 - 8.4-28.5 HB2 ASP 88 - HB3 ASP 82 far 0 83 0 - 9.0-21.5 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 2.3-2.9 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 2.3-2.8 3.0=100 HA LYS 14 - HA THR 83 far 0 73 0 - 8.0-24.1 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 2 assignments used, quality = 1.00: * QG2 THR 83 + HA THR 83 OK 100 100 100 100 2.0-3.2 3.2=100 HG2 LYS 14 - HA THR 83 far 0 97 0 - 5.0-25.0 Violated in 0 structures by 0.00 A. Peak 3514 from cnoeabs.peaks (8.07, 4.12, 69.71 ppm; 3.48 A): 1 out of 1 assignment used, quality = 1.00: * H THR 83 + HB THR 83 OK 100 100 100 100 2.7-4.0 909=100, 908/3.0=64...(6) Violated in 7 structures by 0.04 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 2.3-2.8 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 - 5.1-23.3 HG3 LYS 26 - HB THR 83 far 0 99 0 - 8.7-17.4 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 1.9-3.7 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 2.0-3.2 3.2=97, 908/910=42...(7) Violated in 2 structures by 0.00 A. Peak 3520 from cnoeabs.peaks (4.12, 1.21, 21.06 ppm; 2.89 A): 1 out of 5 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 - 6.2-18.6 HA ALA 74 - QG2 THR 83 far 0 71 0 - 6.8-13.4 HA LYS 26 - QG2 THR 83 far 0 81 0 - 7.5-13.4 HA LYS 91 - QG2 THR 83 far 0 78 0 - 8.5-22.1 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 3.6-4.1 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 0 72 0 - 5.4-10.2 HE2 LYS 68 - HD3 PRO 19 far 0 37 0 - 8.5-11.7 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 5 assignments used, quality = 1.00: * HB3 PRO 84 + HD2 PRO 84 OK 100 100 100 100 3.0-4.0 3.0=100 HG3 PRO 19 + HD3 PRO 19 OK 65 65 100 100 2.3-3.0 2.3=100 HG2 PRO 81 - HD2 PRO 84 far 0 99 0 - 6.1-11.2 HB2 GLU 22 - HD3 PRO 19 far 0 66 0 - 6.4-7.9 HB VAL 66 - HD3 PRO 19 far 0 66 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 3525 from cnoeabs.peaks (2.00, 3.81, 50.77 ppm; 3.19 A): 3 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 66 66 100 100 3.0-3.9 3.0=100 HB2 PRO 19 + HD3 PRO 19 OK 60 60 100 100 3.9-4.0 3.0=100 HE3 LYS 68 - HD3 PRO 19 far 0 69 0 - 7.1-10.1 HB2 LEU 23 - HD3 PRO 19 far 0 54 0 - 7.3-8.9 HB3 PRO 81 - HD2 PRO 84 far 0 68 0 - 8.2-9.0 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 10 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 - 4.1-6.1 HB3 GLU 22 - HD3 PRO 19 far 0 71 0 - 5.1-6.5 HG3 PRO 81 - HD2 PRO 84 far 0 60 0 - 6.1-11.1 HB2 LEU 76 - HD3 PRO 19 far 0 73 0 - 7.1-9.8 HB2 GLU 77 - HD2 PRO 84 far 0 97 0 - 7.8-13.0 HB3 PRO 81 - HD2 PRO 84 far 0 81 0 - 8.2-9.0 HB2 LEU 76 - HD2 PRO 84 far 0 100 0 - 9.5-15.3 QE MET 48 - HD3 PRO 19 far 0 57 0 - 9.9-11.8 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 - 6.1-9.8 HA2 GLY 16 - HD2 PRO 84 far 0 100 0 - 9.1-23.7 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 3.6-4.1 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 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3531 from cnoeabs.peaks (1.85, 3.67, 50.77 ppm; 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 - 7.0-11.0 HB2 GLU 22 - HD3 PRO 84 far 0 96 0 - 9.6-19.0 Violated in 10 structures by 0.07 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 2.3-3.0 2.3=100 HB3 PRO 81 - HD3 PRO 84 far 0 68 0 - 8.4-9.5 HB3 PRO 19 - HD3 PRO 84 far 0 96 0 - 9.9-19.7 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 5 assignments used, quality = 1.00: * HG3 PRO 84 + HD3 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 81 - HD3 PRO 84 far 0 60 0 - 5.8-11.1 HB2 GLU 77 - HD3 PRO 84 far 0 97 0 - 8.2-13.3 HB2 LEU 76 - HD3 PRO 84 far 0 100 0 - 8.3-16.1 HB3 PRO 81 - HD3 PRO 84 far 0 81 0 - 8.4-9.5 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 1 assignment used, quality = 1.00: * HD2 PRO 84 + HD3 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 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 - 4.7-10.9 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 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 3540 from cnoeabs.peaks (1.95, 4.37, 62.94 ppm; 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 HG3 PRO 81 - HA PRO 84 far 3 60 5 - 4.8-11.6 HB2 GLU 77 - HA PRO 84 far 0 97 0 - 6.7-13.5 HB3 PRO 81 - HA PRO 84 far 0 81 0 - 6.8-10.1 HB2 LEU 76 - HA PRO 84 far 0 100 0 - 8.5-14.7 Violated in 7 structures by 0.01 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 3.6-4.1 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 3.6-4.1 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 2 assignments used, quality = 1.00: * HA PRO 84 + HB2 PRO 84 OK 100 100 100 100 2.3-2.7 2.3=100 HA ARG 45 - HG3 MET 11 far 0 77 0 - 9.1-20.4 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 4 assignments used, quality = 1.00: * HB3 PRO 84 + HB2 PRO 84 OK 100 100 100 100 1.8-1.8 1.8=100 HB VAL 66 - HG3 MET 11 far 0 79 0 - 4.2-14.8 HG3 PRO 19 - HG3 MET 11 far 0 77 0 - 5.6-12.0 HG2 PRO 81 - HB2 PRO 84 far 0 99 0 - 6.2-13.3 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 - 6.2-12.8 HB2 PRO 19 - HG3 MET 11 far 0 73 0 - 7.2-13.0 HB3 PRO 81 - HB2 PRO 84 far 0 68 0 - 8.7-11.7 HE3 LYS 68 - HG3 MET 11 far 0 82 0 - 9.5-17.0 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 - 4.7-11.4 HG3 PRO 81 - HB2 PRO 84 far 0 60 0 - 6.9-13.1 HB VAL 20 - HG3 MET 11 far 0 80 0 - 8.4-14.6 HB2 GLU 77 - HB2 PRO 84 far 0 97 0 - 8.7-15.8 HB3 PRO 81 - HB2 PRO 84 far 0 81 0 - 8.7-11.7 HB2 LEU 76 - HB2 PRO 84 far 0 100 0 - 9.5-17.0 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 0 57 0 - 5.4-10.2 HA ALA 67 - HG3 MET 11 far 0 74 0 - 6.2-16.7 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 3 assignments used, quality = 1.00: * HD3 PRO 84 + HB2 PRO 84 OK 100 100 100 100 3.0-4.0 3.0=100 HA2 GLY 16 - HG3 MET 11 far 0 85 0 - 7.1-15.0 HA2 GLY 16 - HB2 PRO 84 far 0 100 0 - 9.9-25.7 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 - 8.7-12.0 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 5 assignments used, quality = 1.00: * HG3 PRO 84 + HB3 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 81 - HB3 PRO 84 far 0 60 0 - 7.1-13.7 HB3 PRO 81 - HB3 PRO 84 far 0 81 0 - 8.7-12.0 HB2 GLU 77 - HB3 PRO 84 far 0 97 0 - 8.8-15.0 HB2 LEU 76 - HB3 PRO 84 far 0 100 0 - 9.3-17.4 Violated in 7 structures by 0.07 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 3.0-4.0 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 2 assignments used, quality = 1.00: * HD3 PRO 84 + HB3 PRO 84 OK 100 100 100 100 3.9-4.0 3.0=100 HA2 GLY 16 - HB3 PRO 84 far 0 100 0 - 8.8-26.8 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; 2.98 A): 1 out of 2 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 - 7.7-12.8 Violated in 3 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 HG3 PRO 81 - HG2 PRO 84 far 0 60 0 - 7.7-13.2 HB2 LEU 76 - HG2 PRO 84 far 0 100 0 - 8.8-17.3 HB2 GLU 77 - HG2 PRO 84 far 0 97 0 - 8.8-15.3 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 2 assignments used, quality = 1.00: * HD3 PRO 84 + HG2 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 16 - HG2 PRO 84 far 0 100 0 - 6.9-25.6 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 3 60 5 - 4.8-11.6 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 2 assignments used, quality = 1.00: * HB2 PRO 84 + HG3 PRO 84 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 84 - HG3 PRO 81 far 0 60 0 - 6.9-13.1 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 2.3-3.0 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 - 6.9-8.6 HB3 PRO 84 - HG3 PRO 81 far 0 60 0 - 7.1-13.7 HG2 PRO 81 - HG3 PRO 84 far 0 99 0 - 8.0-13.2 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 5 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 2.3-3.0 2.3=100 HB2 LYS 78 - HG3 PRO 81 far 0 60 0 - 7.3-8.8 HG2 PRO 84 - HG3 PRO 81 far 0 60 0 - 7.7-13.2 HB3 PRO 81 - HG3 PRO 84 far 0 68 0 - 10.0-11.5 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 2 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 - 6.1-11.1 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 - 5.8-11.1 HA2 GLY 16 - HG3 PRO 84 far 0 100 0 - 8.1-26.2 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 6 assignments used, quality = 1.00: * H LEU 85 + HA LEU 85 OK 100 100 100 100 2.3-2.9 2.9=100 H LEU 85 - HA LEU 87 far 0 82 0 - 5.0-9.0 H GLY 16 - HA LEU 85 far 0 87 0 - 7.1-25.6 H GLY 16 - HA LEU 87 far 0 65 0 - 8.3-27.4 H TYR 70 - HA LEU 87 far 0 47 0 - 9.5-31.8 H ALA 60 - HA LEU 87 far 0 82 0 - 9.6-35.1 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 10 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=36...(28) HB3 LEU 87 + HA LEU 87 OK 63 63 100 100 2.4-3.0 3.0=94, 924/2.9=26...(26) HG3 ARG 27 - HA ASP 53 far 0 76 0 - 4.7-6.4 HB3 LEU 87 - HA LEU 85 far 0 85 0 - 4.9-9.6 HB2 LEU 85 - HA LEU 87 far 0 82 0 - 5.3-8.3 HD2 LYS 56 - HA ASP 53 far 0 59 0 - 7.6-10.2 HG LEU 30 - HA ASP 53 far 0 43 0 - 7.7-8.0 HB2 LYS 56 - HA ASP 53 far 0 70 0 - 8.9-10.9 HB3 LYS 26 - HA ASP 53 far 0 76 0 - 9.1-10.7 QB ALA 72 - HA LEU 85 far 0 83 0 - 9.3-19.2 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 2.3-3.0 3.0=98, 4.2/415=27...(25) HG LEU 87 + HA LEU 87 OK 57 63 95 95 3.0-4.3 3.7=54, 2.1/3655=32...(17) HG LEU 85 + HA LEU 85 OK 54 93 60 96 2.2-4.3 3.7=54, 2.1/3577=33...(18) HG LEU 87 - HA LEU 85 far 0 85 0 - 4.0-10.3 HD2 LYS 14 - HA LEU 85 far 0 99 0 - 4.5-22.4 HD3 LYS 14 - HA LEU 85 far 0 99 0 - 4.5-22.8 HD3 LYS 14 - HA LEU 87 far 0 78 0 - 4.6-22.7 HB2 LEU 87 - HA LEU 85 far 0 99 0 - 4.8-9.1 HB3 LEU 85 - HA LEU 87 far 0 82 0 - 5.3-8.9 HG LEU 85 - HA LEU 87 far 0 71 0 - 6.1-9.0 HD2 LYS 14 - HA LEU 87 far 0 79 0 - 6.2-23.8 HG LEU 73 - HA LEU 87 far 0 44 0 - 7.6-27.7 HG LEU 73 - HA LEU 85 far 0 63 0 - 7.9-21.8 HB2 LEU 12 - HA LEU 87 far 0 78 0 - 8.4-28.1 HB2 LEU 12 - HA LEU 85 far 0 99 0 - 8.7-26.6 HG LEU 23 - HA ASP 53 far 0 57 0 - 8.7-10.3 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 = 1.00: 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 2.3-3.0 3.0=98, 4.2/415=27...(25) HG LEU 87 + HA LEU 87 OK 73 80 95 95 3.0-4.3 3.7=54, 2.1/3655=32...(17) * HG LEU 85 + HA LEU 85 OK 58 100 60 97 2.2-4.3 3.7=54, 2.1/3577=33...(18) HG LEU 87 - HA LEU 85 far 0 100 0 - 4.0-10.3 HD2 LYS 14 - HA LEU 85 far 0 81 0 - 4.5-22.4 HD3 LYS 14 - HA LEU 85 far 0 78 0 - 4.5-22.8 HD3 LYS 14 - HA LEU 87 far 0 57 0 - 4.6-22.7 HB2 LEU 87 - HA LEU 85 far 0 99 0 - 4.8-9.1 HB3 LEU 85 - HA LEU 87 far 0 71 0 - 5.3-8.9 HG LEU 85 - HA LEU 87 far 0 82 0 - 6.1-9.0 HD2 LYS 14 - HA LEU 87 far 0 59 0 - 6.2-23.8 HG LEU 73 - HA LEU 87 far 0 71 0 - 7.6-27.7 HG LEU 73 - HA LEU 85 far 0 93 0 - 7.9-21.8 HB2 LEU 12 - HA LEU 87 far 0 80 0 - 8.4-28.1 HB2 LEU 12 - HA LEU 85 far 0 99 0 - 8.7-26.6 HG LEU 23 - HA ASP 53 far 0 75 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3576 from cnoeabs.peaks (0.89, 4.26, 54.82 ppm; 3.20 A): 2 out of 11 assignments used, quality = 0.99: * QD1 LEU 85 + HA LEU 85 OK 98 100 100 98 2.6-3.6 4.0=53, 2.1/3607=37...(23) QD1 LEU 87 + HA LEU 87 OK 71 81 90 97 2.2-4.1 4.1=48, 2.1/3655=36...(22) QD1 LEU 87 - HA LEU 85 far 0 100 0 - 4.4-8.7 QD2 LEU 30 - HA ASP 53 far 0 55 0 - 4.5-4.8 QD1 LEU 85 - HA LEU 87 far 0 82 0 - 5.0-8.7 QD1 LEU 76 - HA LEU 85 far 0 98 0 - 5.8-16.4 QB ALA 75 - HA ASP 53 far 0 55 0 - 7.1-8.1 HB3 LEU 30 - HA ASP 53 far 0 74 0 - 7.4-8.9 QD2 LEU 23 - HA ASP 53 far 0 51 0 - 7.9-8.8 QD1 LEU 76 - HA LEU 87 far 0 77 0 - 8.3-18.6 QB ALA 75 - HA LEU 85 far 0 81 0 - 9.7-16.4 Violated in 3 structures by 0.01 A. Peak 3577 from cnoeabs.peaks (0.84, 4.26, 54.82 ppm; 2.91 A): 2 out of 7 assignments used, quality = 0.95: * QD2 LEU 85 + HA LEU 85 OK 81 100 85 96 1.9-4.1 3607=51, 3606/2.9=28...(22) QD2 LEU 87 + HA LEU 87 OK 73 79 100 92 1.9-3.3 3607=47, 4.8/415=19...(20) QD2 LEU 87 - HA LEU 85 far 10 99 10 - 2.4-8.1 QD2 LEU 85 - HA LEU 87 far 0 82 0 - 4.1-8.5 QD2 LEU 73 - HA LEU 85 far 0 100 0 - 4.7-18.8 QD2 LEU 73 - HA LEU 87 far 0 81 0 - 5.2-23.3 QD2 LEU 85 - HA ASP 53 far 0 77 0 - 9.0-25.2 Violated in 3 structures by 0.03 A. Peak 3578 from cnoeabs.peaks (8.31, 1.51, 42.21 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: * H LEU 85 + HB2 LEU 85 OK 100 100 100 100 2.7-4.0 913=100, 3585/1.8=72...(18) H LEU 85 - HB3 LEU 87 far 0 84 0 - 5.3-11.1 H TYR 70 - HB3 LEU 87 far 0 48 0 - 7.3-31.8 H ALA 60 - HB3 LEU 87 far 0 84 0 - 8.2-35.2 H GLY 16 - HB3 LEU 87 far 0 67 0 - 8.5-26.2 H GLY 16 - HB2 LEU 85 far 0 87 0 - 8.8-26.9 Violated in 12 structures by 0.04 A. Peak 3579 from cnoeabs.peaks (4.26, 1.51, 42.21 ppm; 3.41 A): 2 out of 8 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 2.4-3.0 3.0=100 HA LEU 85 - HB3 LEU 87 far 0 84 0 - 4.9-9.6 HA ALA 89 - HB3 LEU 87 far 0 81 0 - 4.9-8.2 HA LEU 87 - HB2 LEU 85 far 0 90 0 - 5.3-8.3 HA LYS 78 - HB3 LEU 87 far 0 83 0 - 6.2-22.2 HA ALA 89 - HB2 LEU 85 far 0 99 0 - 7.3-12.4 HA LYS 78 - HB2 LEU 85 far 0 100 0 - 8.0-16.9 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 80 93 100 85 2.3-3.0 3.0=53, 3.7/3573=14...(24) HG LEU 87 + HB3 LEU 87 OK 55 65 100 85 2.3-3.0 3.0=52, 3640/3.9=10...(23) HG LEU 87 - HB2 LEU 85 far 4 85 5 - 2.6-9.1 HB2 LEU 87 - HB2 LEU 85 far 0 99 0 - 3.7-9.0 HD2 LYS 14 - HB3 LEU 87 far 0 81 0 - 4.0-23.2 HG LEU 73 - HB3 LEU 87 far 0 46 0 - 5.3-27.9 HD3 LYS 14 - HB3 LEU 87 far 0 81 0 - 5.5-23.4 HB3 LEU 85 - HB3 LEU 87 far 0 84 0 - 5.7-10.9 HG LEU 85 - HB3 LEU 87 far 0 73 0 - 6.0-10.7 HD3 LYS 14 - HB2 LEU 85 far 0 99 0 - 6.7-23.5 HD2 LYS 14 - HB2 LEU 85 far 0 99 0 - 6.8-24.4 HG LEU 73 - HB2 LEU 85 far 0 63 0 - 7.4-22.5 HB2 LEU 12 - HB3 LEU 87 far 0 81 0 - 8.6-28.5 HB2 LEU 12 - HB2 LEU 85 far 0 99 0 - 9.9-25.0 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 * HG LEU 85 + HB2 LEU 85 OK 86 100 100 86 2.3-3.0 3.0=53, 3.7/3573=14...(24) HB2 LEU 87 + HB3 LEU 87 OK 82 82 100 100 1.8-1.8 1.8=100 HG LEU 87 + HB3 LEU 87 OK 70 83 100 85 2.3-3.0 3.0=52, 3640/3.9=12...(23) HG LEU 87 - HB2 LEU 85 far 5 100 5 - 2.6-9.1 HB2 LEU 87 - HB2 LEU 85 far 0 99 0 - 3.7-9.0 HD2 LYS 14 - HB3 LEU 87 far 0 61 0 - 4.0-23.2 HG LEU 73 - HB3 LEU 87 far 0 73 0 - 5.3-27.9 HD3 LYS 14 - HB3 LEU 87 far 0 59 0 - 5.5-23.4 HB3 LEU 85 - HB3 LEU 87 far 0 73 0 - 5.7-10.9 HG LEU 85 - HB3 LEU 87 far 0 84 0 - 6.0-10.7 HD3 LYS 14 - HB2 LEU 85 far 0 78 0 - 6.7-23.5 HD2 LYS 14 - HB2 LEU 85 far 0 81 0 - 6.8-24.4 HG LEU 73 - HB2 LEU 85 far 0 93 0 - 7.4-22.5 HB2 LEU 12 - HB3 LEU 87 far 0 82 0 - 8.6-28.5 HB2 LEU 12 - HB2 LEU 85 far 0 99 0 - 9.9-25.0 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 8 assignments used, quality = 1.00: * QD1 LEU 85 + HB2 LEU 85 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 87 OK 83 83 100 100 2.0-3.1 3.1=100 QD1 LEU 87 - HB2 LEU 85 poor 8 100 35 24 3.8-7.6 409/406=11, 4.7/3633=6...(5) QD1 LEU 76 - HB2 LEU 85 far 0 98 0 - 5.6-15.7 QD1 LEU 85 - HB3 LEU 87 far 0 84 0 - 5.6-10.6 QD1 LEU 76 - HB3 LEU 87 far 0 80 0 - 7.1-18.2 QB ALA 75 - HB2 LEU 85 far 0 81 0 - 8.4-17.1 QD2 LEU 23 - HB2 LEU 85 far 0 76 0 - 9.6-18.3 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 6 assignments used, quality = 1.00: * QD2 LEU 85 + HB2 LEU 85 OK 100 100 100 100 1.9-2.6 3.1=100 QD2 LEU 87 + HB3 LEU 87 OK 81 81 100 100 2.1-3.2 3.1=100 QD2 LEU 73 - HB3 LEU 87 far 13 83 15 - 3.4-24.1 QD2 LEU 87 - HB2 LEU 85 poor 8 99 30 28 2.5-7.5 410/406=15, 4.7/3633=7...(5) QD2 LEU 85 - HB3 LEU 87 far 0 84 0 - 4.6-9.4 QD2 LEU 73 - HB2 LEU 85 far 0 100 0 - 4.8-18.6 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 6 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=78...(22) H LEU 85 - HB2 LEU 87 far 5 98 5 - 3.8-10.2 H TYR 70 - HB2 LEU 87 far 0 61 0 - 8.1-31.5 H ALA 60 - HB2 LEU 87 far 0 98 0 - 8.5-34.9 H GLY 16 - HB3 LEU 85 far 0 87 0 - 8.8-26.7 H GLY 16 - HB2 LEU 87 far 0 83 0 - 9.4-26.2 Violated in 2 structures by 0.01 A. Peak 3586 from cnoeabs.peaks (4.26, 1.59, 42.21 ppm; 3.27 A): 2 out of 8 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 2.3-3.0 3.0=100 HA LEU 85 - HB2 LEU 87 far 0 98 0 - 4.8-9.1 HA LEU 87 - HB3 LEU 85 far 0 90 0 - 5.3-8.9 HA LYS 78 - HB2 LEU 87 far 0 98 0 - 6.1-22.0 HA ALA 89 - HB2 LEU 87 far 0 96 0 - 6.4-8.6 HA LYS 78 - HB3 LEU 85 far 0 100 0 - 7.3-16.3 HA ALA 89 - HB3 LEU 85 far 0 99 0 - 8.2-14.0 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 7 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 - 3.7-9.0 HB3 LEU 87 - HB3 LEU 85 far 0 85 0 - 5.7-10.9 QB ALA 72 - HB2 LEU 87 far 0 78 0 - 7.7-22.0 QB ALA 72 - HB3 LEU 85 far 0 83 0 - 9.3-17.7 QB ALA 71 - HB2 LEU 87 far 0 96 0 - 9.4-25.4 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 10 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 2.1-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 85 far 10 100 10 - 3.9-8.9 QD1 LEU 85 - HB2 LEU 87 far 0 98 0 - 5.2-9.9 QD1 LEU 76 - HB2 LEU 87 far 0 95 0 - 6.1-18.0 QD1 LEU 76 - HB3 LEU 85 far 0 98 0 - 6.2-14.6 QB ALA 75 - HB3 LEU 85 far 0 81 0 - 8.6-17.0 QB ALA 75 - HB2 LEU 87 far 0 76 0 - 9.6-19.7 QD2 LEU 23 - HB2 LEU 87 far 0 72 0 - 9.9-20.0 QD2 LEU 23 - HB3 LEU 85 far 0 76 0 - 9.9-18.0 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 6 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 73 - HB2 LEU 87 poor 20 98 20 - 2.6-24.0 QD2 LEU 87 - HB3 LEU 85 far 15 99 15 - 2.4-8.5 QD2 LEU 73 - HB3 LEU 85 far 0 100 0 - 5.0-17.4 QD2 LEU 85 - HB2 LEU 87 far 0 98 0 - 5.1-8.7 Violated in 0 structures by 0.00 A. Peak 3592 from cnoeabs.peaks (8.31, 1.60, 26.77 ppm; 4.00 A): 2 out of 9 assignments used, quality = 0.96: * H LEU 85 + HG LEU 85 OK 95 100 95 100 2.7-4.9 913/3.0=66, 3606/2.1=66...(21) H TYR 70 + HG LEU 73 OK 30 55 55 98 4.6-5.3 3.0/6137=48, 5587/2.1=39...(11) H LEU 85 - HG LEU 87 far 5 100 5 - 3.8-11.3 H ALA 60 - HG LEU 73 far 0 92 0 - 6.9-9.7 H GLY 16 - HG LEU 87 far 0 86 0 - 7.0-24.4 H TYR 70 - HG LEU 87 far 0 64 0 - 7.8-29.4 H ALA 60 - HG LEU 87 far 0 100 0 - 8.0-32.8 H GLY 16 - HG LEU 73 far 0 76 0 - 8.9-13.3 H GLY 16 - HG LEU 85 far 0 87 0 - 9.4-24.4 Violated in 6 structures by 0.04 A. Peak 3593 from cnoeabs.peaks (4.26, 1.60, 26.77 ppm; 3.92 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 85 + HG LEU 85 OK 100 100 100 100 2.2-4.3 3.7=100 HA LEU 87 + HG LEU 87 OK 89 89 100 100 3.0-4.3 3.7=100 HA LEU 85 - HG LEU 87 far 15 100 15 - 4.0-10.3 HA VAL 52 - HG LEU 23 far 0 94 0 - 5.4-7.0 HA LYS 78 - HG LEU 87 far 0 99 0 - 5.8-20.0 HA LEU 87 - HG LEU 85 far 0 90 0 - 6.1-9.0 HA ALA 89 - HG LEU 87 far 0 98 0 - 7.3-10.0 HA ALA 89 - HG LEU 85 far 0 99 0 - 7.3-14.5 HA LEU 87 - HG LEU 73 far 0 79 0 - 7.6-27.7 HA LEU 85 - HG LEU 73 far 0 93 0 - 7.9-21.8 HA ALA 89 - HG LEU 73 far 0 90 0 - 8.1-31.4 HA LYS 78 - HG LEU 85 far 0 100 0 - 8.3-16.6 HA ASP 53 - HG LEU 23 far 0 76 0 - 8.7-10.3 HA LYS 78 - HG LEU 73 far 0 92 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3594 from cnoeabs.peaks (1.51, 1.60, 26.77 ppm; 2.52 A): 2 out of 19 assignments used, quality = 0.98: * HB2 LEU 85 + HG LEU 85 OK 90 100 100 90 2.3-3.0 3.0=62, 3573/3.7=15...(26) HB3 LEU 87 + HG LEU 87 OK 75 84 100 89 2.3-3.0 3.0=61, 3.9/3640=14...(25) HB2 LEU 85 - HG LEU 87 far 10 100 10 - 2.6-9.1 QB ALA 72 - HG LEU 73 far 0 72 0 - 3.4-5.9 QB ALA 72 - HG LEU 23 far 0 81 0 - 3.8-4.6 HB3 LYS 26 - HG LEU 23 far 0 99 0 - 4.0-5.5 HG LEU 30 - HG LEU 23 far 0 64 0 - 4.3-4.7 HG3 ARG 27 - HG LEU 23 far 0 99 0 - 4.9-7.2 HB3 LEU 87 - HG LEU 73 far 0 74 0 - 5.3-27.9 QB ALA 71 - HG LEU 73 far 0 90 0 - 5.4-6.8 HB3 LEU 87 - HG LEU 85 far 0 85 0 - 6.0-10.7 QB ALA 71 - HG LEU 23 far 0 98 0 - 7.2-7.9 HB2 LEU 85 - HG LEU 73 far 0 93 0 - 7.4-22.5 QB ALA 72 - HG LEU 85 far 0 83 0 - 8.1-19.5 QB ALA 72 - HG LEU 87 far 0 81 0 - 8.1-20.5 QB ALA 71 - HG LEU 87 far 0 98 0 - 8.7-24.0 HG3 ARG 27 - HG LEU 85 far 0 100 0 - 9.1-25.0 HB2 LYS 56 - HG LEU 23 far 0 94 0 - 9.7-13.3 HD3 LYS 17 - HG LEU 23 far 0 99 0 - 9.8-14.2 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 23 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 34 79 55 78 3.0-4.3 2.1/6079=49, ~6078=14...(10) QD1 LEU 76 - HG LEU 73 poor 7 89 25 33 3.5-5.9 ~6174=16, ~6173=9...(5) QD1 LEU 85 - HG LEU 87 far 5 100 5 - 3.7-10.4 QD1 LEU 87 - HG LEU 73 far 5 92 5 - 3.8-21.9 QB ALA 75 - HG LEU 23 lone 1 79 30 6 3.5-4.6 4217/5677=6 HB3 LEU 30 - HG LEU 23 far 0 97 0 - 4.0-5.3 QD1 LEU 87 - HG LEU 85 far 0 100 0 - 4.2-9.0 QD1 LEU 76 - HG LEU 23 far 0 97 0 - 4.6-5.9 QD1 LEU 76 - HG LEU 85 far 0 98 0 - 4.6-16.4 HD3 LYS 26 - HG LEU 23 far 0 97 0 - 5.1-7.8 QD2 LEU 23 - HG LEU 73 far 0 65 0 - 5.7-7.6 QB ALA 75 - HG LEU 73 far 0 69 0 - 5.9-7.5 QD1 LEU 76 - HG LEU 87 far 0 97 0 - 6.6-16.2 QD1 LEU 85 - HG LEU 73 far 0 93 0 - 7.1-18.0 QB ALA 75 - HG LEU 85 far 0 81 0 - 8.4-18.2 QD2 LEU 23 - HG LEU 85 far 0 76 0 - 9.1-19.5 QB ALA 75 - HG LEU 87 far 0 79 0 - 9.1-18.1 HD3 LYS 26 - HG LEU 73 far 0 89 0 - 9.4-13.5 QD1 LEU 85 - HG LEU 23 far 0 99 0 - 9.9-20.3 QD2 LEU 23 - HG LEU 87 far 0 75 0 - 10.0-18.5 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 13 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 - 2.8-8.8 QD2 LEU 73 - HG LEU 85 far 5 100 5 - 3.6-18.1 QD2 LEU 73 - HG LEU 87 far 5 99 5 - 3.7-22.0 QD2 LEU 87 - HG LEU 85 far 5 99 5 - 3.7-8.7 QD2 LEU 87 - HG LEU 73 far 0 90 0 - 4.2-20.7 QD2 LEU 85 - HG LEU 73 far 0 93 0 - 5.3-19.4 HD2 LYS 26 - HG LEU 23 far 0 93 0 - 6.3-8.1 QD2 LEU 73 - HG LEU 23 far 0 99 0 - 7.0-9.5 QD2 LEU 85 - HG LEU 23 far 0 99 0 - 8.2-21.2 QG1 VAL 47 - HG LEU 73 far 0 81 0 - 9.3-10.9 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 6 assignments used, quality = 1.00: * H LEU 85 + QD1 LEU 85 OK 100 100 100 100 1.9-3.1 4.7=100 H LEU 85 - QD1 LEU 87 poor 9 100 25 36 4.7-9.3 1013/409=27, 917/2.1=7 H GLY 16 - QD1 LEU 87 far 9 86 10 - 6.1-19.7 H TYR 70 - QD1 LEU 87 far 7 65 10 - 5.8-24.9 H ALA 60 - QD1 LEU 87 far 0 100 0 - 6.7-28.0 H GLY 16 - QD1 LEU 85 far 0 87 0 - 8.2-20.9 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 2.6-3.6 4.0=89, 3577/2.1=47...(24) HA LEU 87 + QD1 LEU 87 OK 90 90 100 100 2.2-4.1 4.1=81, 3607/2.1=43...(22) HA LYS 78 - QD1 LEU 87 far 5 100 5 - 3.1-17.8 HA LEU 85 - QD1 LEU 87 far 5 100 5 - 4.4-8.7 HA LEU 87 - QD1 LEU 85 far 0 90 0 - 5.0-8.7 HA ALA 89 - QD1 LEU 87 far 0 99 0 - 5.4-9.0 HA LYS 78 - QD1 LEU 85 far 0 100 0 - 6.7-14.7 HA ALA 89 - QD1 LEU 85 far 0 99 0 - 7.5-12.9 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 13 assignments used, quality = 1.00: * HB2 LEU 85 + QD1 LEU 85 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 87 + QD1 LEU 87 OK 84 84 100 100 2.0-3.1 3.1=100 HB2 LEU 85 - QD1 LEU 87 poor 9 100 35 25 3.8-7.6 406/409=11, 3633/4.7=7...(5) HB3 LEU 87 - QD1 LEU 85 far 0 85 0 - 5.6-10.6 QB ALA 72 - QD1 LEU 87 far 0 82 0 - 6.1-17.2 QB ALA 72 - QD1 LEU 85 far 0 83 0 - 7.7-15.8 QB ALA 71 - QD1 LEU 87 far 0 99 0 - 7.8-20.3 HD2 LYS 17 - QD1 LEU 87 far 0 100 0 - 8.1-22.2 HD3 LYS 17 - QD1 LEU 87 far 0 100 0 - 8.2-22.4 HB3 LYS 26 - QD1 LEU 85 far 0 100 0 - 8.8-19.0 HG3 ARG 27 - QD1 LEU 85 far 0 100 0 - 9.0-21.0 HD2 LYS 17 - QD1 LEU 85 far 0 100 0 - 9.4-19.9 HG3 ARG 27 - QD1 LEU 87 far 0 99 0 - 9.6-21.5 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 18 assignments used, quality = 1.00: * HB3 LEU 85 + QD1 LEU 85 OK 99 100 100 99 2.1-3.2 3.1=93, 3.0/3576=26...(26) HB2 LEU 87 + QD1 LEU 87 OK 98 98 100 99 2.1-3.2 3.1=90, ~3643=22...(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 HB3 LEU 85 - QD1 LEU 87 far 5 100 5 - 3.9-8.9 HD2 LYS 14 - QD1 LEU 87 far 5 99 5 - 3.1-18.3 HD3 LYS 14 - QD1 LEU 87 far 5 98 5 - 3.7-18.5 HG LEU 87 - QD1 LEU 85 far 4 85 5 - 3.7-10.4 HG LEU 73 - QD1 LEU 87 far 3 62 5 - 3.8-21.9 HG LEU 85 - QD1 LEU 87 far 0 93 0 - 4.2-9.0 HB2 LEU 12 - QD1 LEU 87 far 0 98 0 - 4.7-22.0 HB2 LEU 87 - QD1 LEU 85 far 0 99 0 - 5.2-9.9 HD2 LYS 14 - QD1 LEU 85 far 0 99 0 - 5.8-20.8 HD3 LYS 14 - QD1 LEU 85 far 0 99 0 - 5.9-21.8 HG LEU 73 - QD1 LEU 85 far 0 63 0 - 7.1-18.0 HB2 LEU 12 - QD1 LEU 85 far 0 99 0 - 9.2-20.7 HB2 LYS 68 - QD1 LEU 87 far 0 95 0 - 9.6-25.7 HG LEU 23 - QD1 LEU 85 far 0 83 0 - 9.9-20.3 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 18 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 2.1-3.2 3.1=90, ~3643=22...(27) HB3 LEU 85 + QD1 LEU 85 OK 93 93 100 99 2.1-3.2 3.1=93, 3.0/3576=26...(26) HG LEU 87 - QD1 LEU 85 far 5 100 5 - 3.7-10.4 HG LEU 73 - QD1 LEU 87 far 5 93 5 - 3.8-21.9 HB3 LEU 85 - QD1 LEU 87 far 5 93 5 - 3.9-8.9 HD2 LYS 14 - QD1 LEU 87 far 4 80 5 - 3.1-18.3 HD3 LYS 14 - QD1 LEU 87 far 4 78 5 - 3.7-18.5 HG LEU 85 - QD1 LEU 87 far 0 100 0 - 4.2-9.0 HB2 LEU 12 - QD1 LEU 87 far 0 99 0 - 4.7-22.0 HB2 LEU 87 - QD1 LEU 85 far 0 99 0 - 5.2-9.9 HD2 LYS 14 - QD1 LEU 85 far 0 81 0 - 5.8-20.8 HD3 LYS 14 - QD1 LEU 85 far 0 78 0 - 5.9-21.8 HG LEU 73 - QD1 LEU 85 far 0 93 0 - 7.1-18.0 HB2 LEU 12 - QD1 LEU 85 far 0 99 0 - 9.2-20.7 HB2 LYS 68 - QD1 LEU 87 far 0 100 0 - 9.6-25.7 HG LEU 23 - QD1 LEU 85 far 0 99 0 - 9.9-20.3 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 9 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 73 - QD1 LEU 87 poor 20 100 20 - 1.8-18.9 QD2 LEU 85 - QD1 LEU 87 far 10 100 10 - 2.8-7.1 QD2 LEU 87 - QD1 LEU 85 far 0 99 0 - 3.9-8.1 QD2 LEU 73 - QD1 LEU 85 far 0 100 0 - 4.3-15.5 HD2 LYS 26 - QD1 LEU 85 far 0 95 0 - 9.2-18.7 QG1 VAL 47 - QD1 LEU 87 far 0 91 0 - 9.4-24.9 QG2 VAL 47 - QD1 LEU 87 far 0 100 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 3606 from cnoeabs.peaks (8.31, 0.84, 23.25 ppm; 4.21 A): 1 out of 7 assignments used, quality = 1.00: * H LEU 85 + QD2 LEU 85 OK 100 100 100 100 1.9-4.4 4.7=73, 913/3.1=69...(16) H LEU 85 - QD2 LEU 87 far 14 94 15 - 2.2-8.6 H GLY 16 - QD2 LEU 87 far 0 77 0 - 5.9-20.8 H ALA 60 - QD2 LEU 87 far 0 94 0 - 6.3-26.7 H TYR 70 - QD2 LEU 87 far 0 57 0 - 6.4-23.8 H GLY 16 - QD2 LEU 85 far 0 87 0 - 8.2-21.9 H TYR 70 - QD2 LEU 85 far 0 65 0 - 9.1-22.8 Violated in 9 structures by 0.03 A. Peak 3607 from cnoeabs.peaks (4.26, 0.84, 23.25 ppm; 2.93 A): 2 out of 9 assignments used, quality = 0.96: * HA LEU 85 + QD2 LEU 85 OK 82 100 85 96 1.9-4.1 3577=53, 3576/2.1=32...(22) HA LEU 87 + QD2 LEU 87 OK 75 81 100 93 1.9-3.3 3577=47, 3576/2.1=23...(20) HA LEU 85 - QD2 LEU 87 far 9 94 10 - 2.4-8.1 HA LEU 87 - QD2 LEU 85 far 0 90 0 - 4.1-8.5 HA ALA 89 - QD2 LEU 87 far 0 91 0 - 4.6-8.0 HA LYS 78 - QD2 LEU 87 far 0 93 0 - 5.1-16.1 HA LYS 78 - QD2 LEU 85 far 0 100 0 - 6.0-15.2 HA ALA 89 - QD2 LEU 85 far 0 99 0 - 6.6-11.8 HA ASP 53 - QD2 LEU 85 far 0 78 0 - 9.0-25.2 Violated in 3 structures by 0.02 A. Peak 3608 from cnoeabs.peaks (1.51, 0.84, 23.25 ppm; 3.24 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 85 + QD2 LEU 85 OK 100 100 100 100 1.9-2.6 3.1=100 HB3 LEU 87 + QD2 LEU 87 OK 75 75 100 100 2.1-3.2 3.1=100 HB2 LEU 85 - QD2 LEU 87 poor 19 94 20 - 2.5-7.5 HB3 LEU 87 - QD2 LEU 85 far 0 85 0 - 4.6-9.4 QB ALA 72 - QD2 LEU 85 far 0 83 0 - 6.0-17.2 QB ALA 72 - QD2 LEU 87 far 0 73 0 - 6.6-16.3 QB ALA 71 - QD2 LEU 87 far 0 91 0 - 7.5-19.3 HG3 ARG 27 - QD2 LEU 85 far 0 100 0 - 7.7-22.2 HB3 LYS 26 - QD2 LEU 85 far 0 100 0 - 7.8-20.4 QB ALA 71 - QD2 LEU 85 far 0 99 0 - 8.1-18.8 HD2 LYS 17 - QD2 LEU 87 far 0 93 0 - 9.7-20.4 HD3 LYS 17 - QD2 LEU 87 far 0 93 0 - 9.7-20.5 HD2 LYS 17 - QD2 LEU 85 far 0 100 0 - 9.8-22.3 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, 3.0/3577=24...(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, 3.0/3655=22...(24) HG LEU 87 + QD2 LEU 87 OK 75 75 100 100 2.1-2.1 2.1=100 HB3 LEU 85 - QD2 LEU 87 far 9 94 10 - 2.4-8.5 HG LEU 87 - QD2 LEU 85 far 8 85 10 - 2.8-8.8 HG LEU 85 - QD2 LEU 87 far 4 84 5 - 3.7-8.7 HG LEU 73 - QD2 LEU 87 far 0 54 0 - 4.2-20.7 HD3 LYS 14 - QD2 LEU 87 far 0 91 0 - 4.7-17.6 HB2 LEU 12 - QD2 LEU 87 far 0 91 0 - 4.9-21.4 HD2 LYS 14 - QD2 LEU 87 far 0 91 0 - 4.9-17.6 HB2 LEU 87 - QD2 LEU 85 far 0 99 0 - 5.1-8.7 HD2 LYS 14 - QD2 LEU 85 far 0 99 0 - 5.3-21.0 HG LEU 73 - QD2 LEU 85 far 0 63 0 - 5.3-19.4 HD3 LYS 14 - QD2 LEU 85 far 0 99 0 - 6.3-21.8 HB2 LEU 12 - QD2 LEU 85 far 0 99 0 - 8.0-22.8 HG LEU 23 - QD2 LEU 85 far 0 83 0 - 8.2-21.2 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 98 2.1-3.2 3.1=81, 3.0/3577=24...(23) HB2 LEU 87 + QD2 LEU 87 OK 90 92 100 97 2.1-3.2 3.1=79, 3.0/3655=22...(24) HG LEU 87 - QD2 LEU 85 far 10 100 10 - 2.8-8.8 HB3 LEU 85 - QD2 LEU 87 far 8 84 10 - 2.4-8.5 HG LEU 85 - QD2 LEU 87 far 5 94 5 - 3.7-8.7 HG LEU 73 - QD2 LEU 87 far 0 84 0 - 4.2-20.7 HD3 LYS 14 - QD2 LEU 87 far 0 69 0 - 4.7-17.6 HB2 LEU 12 - QD2 LEU 87 far 0 92 0 - 4.9-21.4 HD2 LYS 14 - QD2 LEU 87 far 0 71 0 - 4.9-17.6 HB2 LEU 87 - QD2 LEU 85 far 0 99 0 - 5.1-8.7 HD2 LYS 14 - QD2 LEU 85 far 0 81 0 - 5.3-21.0 HG LEU 73 - QD2 LEU 85 far 0 93 0 - 5.3-19.4 HD3 LYS 14 - QD2 LEU 85 far 0 78 0 - 6.3-21.8 HB2 LEU 12 - QD2 LEU 85 far 0 99 0 - 8.0-22.8 HG LEU 23 - QD2 LEU 85 far 0 99 0 - 8.2-21.2 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 12 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 - 2.8-7.1 QD1 LEU 76 - QD2 LEU 85 far 5 98 5 - 2.9-14.7 QD1 LEU 85 - QD2 LEU 87 far 0 94 0 - 3.9-8.1 QD1 LEU 76 - QD2 LEU 87 far 0 90 0 - 5.3-13.1 QB ALA 75 - QD2 LEU 85 far 0 81 0 - 5.5-16.1 QD2 LEU 23 - QD2 LEU 85 far 0 76 0 - 6.3-17.1 QB ALA 75 - QD2 LEU 87 far 0 71 0 - 7.9-14.5 HD3 LYS 26 - QD2 LEU 85 far 0 99 0 - 8.0-19.5 QD2 LEU 23 - QD2 LEU 87 far 0 66 0 - 8.4-14.9 QD2 LEU 30 - QD2 LEU 85 far 0 81 0 - 9.3-20.4 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): 2 out of 3 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 OK 39 100 60 65 3.0-5.3 414/412=53, 3616/2.1=17 H GLU 77 - HA ALA 86 far 0 95 0 - 8.6-20.0 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 QB ALA 89 - HA ALA 86 far 0 92 0 - 4.9-9.5 HG2 LYS 91 - HA ALA 86 far 0 97 0 - 7.4-18.8 HG3 LYS 91 - HA ALA 86 far 0 97 0 - 8.5-17.9 Violated in 0 structures by 0.00 A. Peak 3616 from cnoeabs.peaks (8.25, 1.34, 18.84 ppm; 3.19 A): 2 out of 8 assignments used, quality = 1.00: * H ALA 86 + QB ALA 86 OK 100 100 100 100 2.2-2.9 2.9=100 H ASP 88 + QB ALA 86 OK 30 100 50 59 2.1-5.8 414/413=35, 4.8/5963=16...(4) H ASP 88 - QB ALA 89 poor 4 84 25 21 3.7-5.8 ~422=16, 6068=6 H ALA 86 - QB ALA 89 far 4 84 5 - 3.1-10.0 H GLU 77 - QB ALA 89 far 0 75 0 - 7.5-23.4 H GLU 77 - QB ALA 86 far 0 95 0 - 8.1-17.0 H VAL 66 - QB ALA 89 far 0 76 0 - 9.0-35.9 H GLU 22 - QB ALA 86 far 0 89 0 - 10.0-20.9 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 4 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 86 far 0 65 0 - 4.3-25.1 HA ALA 86 - QB ALA 89 far 0 84 0 - 4.9-9.5 HA MET 11 - QB ALA 89 far 0 48 0 - 5.0-32.2 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 32 82 45 88 3.5-6.6 1014/405=60, 3.7/3677=22...(8) H LYS 56 - HA ASP 53 far 0 80 0 - 8.4-8.8 H LEU 79 - HA LEU 85 far 0 82 0 - 8.5-16.7 H LYS 56 - HA LEU 30 far 0 80 0 - 8.9-9.5 H LEU 79 - HA ASP 53 far 0 86 0 - 9.0-10.8 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 2.3-3.0 3.0=100 HG LEU 87 + HA LEU 87 OK 88 97 95 96 3.0-4.3 3.7=55, 2.1/3655=36...(17) HB3 LEU 85 + HA LEU 85 OK 78 78 100 99 2.2-3.0 3.0=99 HG LEU 85 + HA LEU 85 OK 46 80 60 96 2.2-4.3 3.7=55, 2.1/3607=30...(18) HG LEU 87 - HA LEU 85 far 0 75 0 - 4.0-10.3 HD2 LYS 14 - HA LEU 85 far 0 70 0 - 4.5-22.4 HD3 LYS 14 - HA LEU 85 far 0 68 0 - 4.5-22.8 HD3 LYS 14 - HA LEU 87 far 0 90 0 - 4.6-22.7 HB2 LEU 87 - HA LEU 85 far 0 82 0 - 4.8-9.1 HB3 LEU 85 - HA LEU 87 far 0 99 0 - 5.3-8.9 HG LEU 85 - HA LEU 87 far 0 99 0 - 6.1-9.0 HG LEU 23 - HA LEU 30 far 0 79 0 - 6.1-6.8 HD2 LYS 14 - HA LEU 87 far 0 92 0 - 6.2-23.8 HG LEU 73 - HA LEU 87 far 0 83 0 - 7.6-27.7 HG LEU 73 - HA LEU 85 far 0 61 0 - 7.9-21.8 HB2 LEU 12 - HA LEU 87 far 0 100 0 - 8.4-28.1 HB2 LEU 12 - HA LEU 85 far 0 82 0 - 8.7-26.6 HG LEU 23 - HA ASP 53 far 0 79 0 - 8.7-10.3 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 13 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 99 100 100 99 2.4-3.0 3.0=85, 417/415=32...(26) HG LEU 30 + HA LEU 30 OK 81 83 100 98 3.5-3.7 2.1/1912=52, 3.7=47...(16) HB2 LEU 85 + HA LEU 85 OK 62 63 100 99 2.2-3.0 3.0=85, 913/2.9=29...(28) HG3 ARG 27 - HA ASP 53 far 0 76 0 - 4.7-6.4 HB3 LEU 87 - HA LEU 85 far 0 82 0 - 4.9-9.6 HB2 LEU 85 - HA LEU 87 far 0 85 0 - 5.3-8.3 HG3 ARG 27 - HA LEU 30 far 0 76 0 - 5.5-7.7 HD2 LYS 56 - HA LEU 30 far 0 86 0 - 7.2-10.1 HD2 LYS 56 - HA ASP 53 far 0 86 0 - 7.6-10.2 HG LEU 30 - HA ASP 53 far 0 83 0 - 7.7-8.0 QB ALA 71 - HA LEU 30 far 0 79 0 - 8.4-9.2 HB3 LYS 26 - HA LEU 30 far 0 76 0 - 8.9-9.6 HB3 LYS 26 - HA ASP 53 far 0 76 0 - 9.1-10.7 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 22 assignments used, quality = 1.00: HB2 LEU 87 + HA LEU 87 OK 97 97 100 100 2.3-3.0 3.0=100 * HG LEU 87 + HA LEU 87 OK 91 100 95 96 3.0-4.3 3.7=55, 2.1/3655=36...(17) HB3 LEU 85 + HA LEU 85 OK 62 63 100 99 2.2-3.0 3.0=99 HG LEU 85 + HA LEU 85 OK 46 80 60 96 2.2-4.3 3.7=55, 2.1/3607=30...(18) HG LEU 87 - HA LEU 85 far 0 82 0 - 4.0-10.3 HD3 LYS 91 - HA LEU 87 far 0 65 0 - 4.4-15.8 HD2 LYS 14 - HA LEU 85 far 0 49 0 - 4.5-22.4 HD3 LYS 14 - HA LEU 85 far 0 47 0 - 4.5-22.8 HD3 LYS 14 - HA LEU 87 far 0 65 0 - 4.6-22.7 HB2 LEU 87 - HA LEU 85 far 0 75 0 - 4.8-9.1 HB3 LEU 85 - HA LEU 87 far 0 85 0 - 5.3-8.9 HD2 LYS 91 - HA LEU 87 far 0 63 0 - 6.0-16.0 HG LEU 85 - HA LEU 87 far 0 100 0 - 6.1-9.0 HG LEU 23 - HA LEU 30 far 0 86 0 - 6.1-6.8 HD2 LYS 14 - HA LEU 87 far 0 68 0 - 6.2-23.8 HD2 LYS 91 - HA LEU 85 far 0 44 0 - 7.0-23.0 HD3 LYS 91 - HA LEU 85 far 0 47 0 - 7.2-22.4 HG LEU 73 - HA LEU 87 far 0 98 0 - 7.6-27.7 HG LEU 73 - HA LEU 85 far 0 77 0 - 7.9-21.8 HB2 LEU 12 - HA LEU 87 far 0 97 0 - 8.4-28.1 HB2 LEU 12 - HA LEU 85 far 0 75 0 - 8.7-26.6 HG LEU 23 - HA ASP 53 far 0 86 0 - 8.7-10.3 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 16 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=44...(20) QD1 LEU 85 + HA LEU 85 OK 77 81 100 94 2.6-3.6 4.0=41, 2.1/3607=29...(23) QD2 LEU 30 + HA LEU 30 OK 55 57 100 98 2.1-2.3 1912=64, 2.1/1881=29...(17) * QD1 LEU 87 + HA LEU 87 OK 38 100 40 95 2.2-4.1 4.1=37, 2.1/3655=35...(22) QD1 LEU 87 - HA LEU 85 far 0 82 0 - 4.4-8.7 QD2 LEU 30 - HA ASP 53 far 0 57 0 - 4.5-4.8 QD1 LEU 85 - HA LEU 87 far 0 100 0 - 5.0-8.7 QD2 LEU 23 - HA LEU 30 far 0 65 0 - 5.3-6.0 QD1 LEU 76 - HA LEU 85 far 0 74 0 - 5.8-16.4 QB ALA 75 - HA LEU 30 far 0 57 0 - 6.5-7.0 QB ALA 75 - HA ASP 53 far 0 57 0 - 7.1-8.1 HB3 LEU 30 - HA ASP 53 far 0 85 0 - 7.4-8.9 QD2 LEU 23 - HA ASP 53 far 0 65 0 - 7.9-8.8 QD1 LEU 76 - HA LEU 87 far 0 96 0 - 8.3-18.6 QB ALA 75 - HA LEU 85 far 0 53 0 - 9.7-16.4 QD1 LEU 76 - HA LEU 30 far 0 79 0 - 9.9-11.1 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 12 assignments used, quality = 0.98: * QD2 LEU 87 + HA LEU 87 OK 93 100 100 93 1.9-3.3 3655=49, 4.8/415=20...(20) QD2 LEU 30 + HA LEU 30 OK 52 55 100 96 2.1-2.3 1912=62, 2.1/1881=27...(15) QD2 LEU 85 + HA LEU 85 OK 48 79 65 93 1.9-4.1 3607=43, 3606/2.9=26...(22) QD2 LEU 87 - HA LEU 85 far 8 82 10 - 2.4-8.1 QD2 LEU 85 - HA LEU 87 far 0 99 0 - 4.1-8.5 QD2 LEU 30 - HA ASP 53 far 0 55 0 - 4.5-4.8 QD2 LEU 73 - HA LEU 85 far 0 81 0 - 4.7-18.8 QD2 LEU 73 - HA LEU 87 far 0 100 0 - 5.2-23.3 QB ALA 75 - HA LEU 30 far 0 55 0 - 6.5-7.0 QB ALA 75 - HA ASP 53 far 0 55 0 - 7.1-8.1 QD2 LEU 85 - HA ASP 53 far 0 84 0 - 9.0-25.2 QB ALA 75 - HA LEU 85 far 0 51 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3626 from cnoeabs.peaks (8.19, 1.60, 42.16 ppm; 3.90 A): 2 out of 4 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 OK 27 98 35 80 2.6-7.9 1014/4.3=42, 3633/1.8=23...(7) H LEU 79 - HB2 LEU 87 far 0 100 0 - 8.1-20.7 H LEU 79 - HB3 LEU 85 far 0 98 0 - 8.4-17.9 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 8 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 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 - 4.8-9.1 HA LEU 87 - HB3 LEU 85 far 0 98 0 - 5.3-8.9 HA LYS 78 - HB2 LEU 87 far 0 95 0 - 6.1-22.0 HA ALA 89 - HB2 LEU 87 far 0 98 0 - 6.4-8.6 HA LYS 78 - HB3 LEU 85 far 0 91 0 - 7.3-16.3 HA ALA 89 - HB3 LEU 85 far 0 95 0 - 8.2-14.0 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 5 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 - 3.7-9.0 HB3 LEU 87 - HB3 LEU 85 far 0 98 0 - 5.7-10.9 QB ALA 71 - HB2 LEU 87 far 0 96 0 - 9.4-25.4 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 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 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 10 98 10 - 3.9-8.9 QD1 LEU 85 - HB2 LEU 87 far 0 100 0 - 5.2-9.9 QD1 LEU 76 - HB2 LEU 87 far 0 96 0 - 6.1-18.0 QD1 LEU 76 - HB3 LEU 85 far 0 92 0 - 6.2-14.6 QB ALA 75 - HB3 LEU 85 far 0 69 0 - 8.6-17.0 QB ALA 75 - HB2 LEU 87 far 0 73 0 - 9.6-19.7 QD2 LEU 23 - HB2 LEU 87 far 0 83 0 - 9.9-20.0 QD2 LEU 23 - HB3 LEU 85 far 0 78 0 - 9.9-18.0 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 8 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 73 - HB2 LEU 87 poor 20 100 20 - 2.6-24.0 QD2 LEU 87 - HB3 LEU 85 far 15 98 15 - 2.4-8.5 QD2 LEU 73 - HB3 LEU 85 far 0 97 0 - 5.0-17.4 QD2 LEU 85 - HB2 LEU 87 far 0 99 0 - 5.1-8.7 QB ALA 75 - HB3 LEU 85 far 0 67 0 - 8.6-17.0 QB ALA 75 - HB2 LEU 87 far 0 71 0 - 9.6-19.7 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 4 assignments used, quality = 1.00: * H LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.5-3.9 3.9=100 H LEU 87 + HB2 LEU 85 OK 48 84 70 82 2.6-6.9 1014/4.3=45, 924=21...(9) H LEU 79 - HB3 LEU 87 far 0 100 0 - 7.6-20.9 H LEU 79 - HB2 LEU 85 far 0 84 0 - 9.0-18.1 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 8 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 85 + HB2 LEU 85 OK 70 70 100 100 2.2-3.0 3.0=100 HA LEU 85 - HB3 LEU 87 far 0 90 0 - 4.9-9.6 HA ALA 89 - HB3 LEU 87 far 0 98 0 - 4.9-8.2 HA LEU 87 - HB2 LEU 85 far 0 84 0 - 5.3-8.3 HA LYS 78 - HB3 LEU 87 far 0 95 0 - 6.2-22.2 HA ALA 89 - HB2 LEU 85 far 0 80 0 - 7.3-12.4 HA LYS 78 - HB2 LEU 85 far 0 75 0 - 8.0-16.9 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 HG LEU 87 + HB3 LEU 87 OK 82 97 100 85 2.3-3.0 3643=53, 3640/3.9=12...(23) HB3 LEU 85 + HB2 LEU 85 OK 81 81 100 100 1.8-1.8 1.8=100 HG LEU 85 + HB2 LEU 85 OK 70 82 100 85 2.3-3.0 3.0=53, 3.7/3573=12...(24) HG LEU 87 - HB2 LEU 85 far 4 77 5 - 2.6-9.1 HB2 LEU 87 - HB2 LEU 85 far 0 84 0 - 3.7-9.0 HD2 LYS 14 - HB3 LEU 87 far 0 92 0 - 4.0-23.2 HG LEU 73 - HB3 LEU 87 far 0 83 0 - 5.3-27.9 HD3 LYS 14 - HB3 LEU 87 far 0 90 0 - 5.5-23.4 HB3 LEU 85 - HB3 LEU 87 far 0 99 0 - 5.7-10.9 HG LEU 85 - HB3 LEU 87 far 0 99 0 - 6.0-10.7 HD3 LYS 14 - HB2 LEU 85 far 0 70 0 - 6.7-23.5 HD2 LYS 14 - HB2 LEU 85 far 0 72 0 - 6.8-24.4 HG LEU 73 - HB2 LEU 85 far 0 63 0 - 7.4-22.5 HB2 LEU 12 - HB3 LEU 87 far 0 100 0 - 8.6-28.5 HB2 LEU 12 - HB2 LEU 85 far 0 84 0 - 9.9-25.0 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 86 100 100 86 2.3-3.0 3643=55, 3640/3.9=12...(23) HG LEU 85 + HB2 LEU 85 OK 70 83 100 85 2.3-3.0 3.0=53, 3.7/3573=12...(24) 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 4 84 5 - 2.6-9.1 HB2 LEU 87 - HB2 LEU 85 far 0 77 0 - 3.7-9.0 HD2 LYS 14 - HB3 LEU 87 far 0 68 0 - 4.0-23.2 HD2 LYS 91 - HB2 LEU 85 far 0 46 0 - 4.4-21.6 HD3 LYS 91 - HB2 LEU 85 far 0 48 0 - 4.6-22.0 HG LEU 73 - HB3 LEU 87 far 0 98 0 - 5.3-27.9 HD3 LYS 14 - HB3 LEU 87 far 0 65 0 - 5.5-23.4 HB3 LEU 85 - HB3 LEU 87 far 0 85 0 - 5.7-10.9 HG LEU 85 - HB3 LEU 87 far 0 100 0 - 6.0-10.7 HD3 LYS 91 - HB3 LEU 87 far 0 65 0 - 6.6-17.1 HD3 LYS 14 - HB2 LEU 85 far 0 48 0 - 6.7-23.5 HD2 LYS 14 - HB2 LEU 85 far 0 50 0 - 6.8-24.4 HG LEU 73 - HB2 LEU 85 far 0 80 0 - 7.4-22.5 HD2 LYS 91 - HB3 LEU 87 far 0 63 0 - 8.3-16.4 HB2 LEU 12 - HB3 LEU 87 far 0 97 0 - 8.6-28.5 HB2 LEU 12 - HB2 LEU 85 far 0 77 0 - 9.9-25.0 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 8 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 85 + HB2 LEU 85 OK 83 83 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 85 poor 7 84 35 23 3.8-7.6 409/4.3=9, 4.7/3633=8...(5) QD1 LEU 76 - HB2 LEU 85 far 0 76 0 - 5.6-15.7 QD1 LEU 85 - HB3 LEU 87 far 0 100 0 - 5.6-10.6 QD1 LEU 76 - HB3 LEU 87 far 0 96 0 - 7.1-18.2 QB ALA 75 - HB2 LEU 85 far 0 55 0 - 8.4-17.1 QD2 LEU 23 - HB2 LEU 85 far 0 63 0 - 9.6-18.3 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 7 assignments used, quality = 1.00: * QD2 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 85 + HB2 LEU 85 OK 81 81 100 100 1.9-2.6 3.1=100 QD2 LEU 73 - HB3 LEU 87 far 15 100 15 - 3.4-24.1 QD2 LEU 87 - HB2 LEU 85 poor 7 84 30 28 2.5-7.5 410/4.3=13, 4.7/3633=10...(5) QD2 LEU 85 - HB3 LEU 87 far 0 99 0 - 4.6-9.4 QD2 LEU 73 - HB2 LEU 85 far 0 83 0 - 4.8-18.6 QB ALA 75 - HB2 LEU 85 far 0 53 0 - 8.4-17.1 Violated in 0 structures by 0.00 A. Peak 3640 from cnoeabs.peaks (8.19, 1.61, 26.77 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: * H LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-4.6 924/3.0=56, 925=52...(21) H LEU 87 + HG LEU 85 OK 21 100 30 69 4.3-8.3 927/2.1=22, 3633/3.0=19...(7) H LEU 87 - HG LEU 73 far 0 98 0 - 7.3-26.7 H LEU 79 - HG LEU 87 far 0 100 0 - 7.4-20.0 H LEU 79 - HG LEU 23 far 0 100 0 - 7.7-9.1 H LEU 79 - HG LEU 85 far 0 100 0 - 8.9-18.9 H LEU 79 - HG LEU 73 far 0 97 0 - 9.4-11.0 Violated in 3 structures by 0.02 A. Peak 3641 from cnoeabs.peaks (4.24, 1.61, 26.77 ppm; 3.92 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.0-4.3 3.7=100 HA LEU 85 + HG LEU 85 OK 89 89 100 100 2.2-4.3 3.7=100 HA LEU 85 - HG LEU 87 far 14 90 15 - 4.0-10.3 HA VAL 52 - HG LEU 23 far 0 63 0 - 5.4-7.0 HA LYS 78 - HG LEU 87 far 0 95 0 - 5.8-20.0 HA LEU 87 - HG LEU 85 far 0 100 0 - 6.1-9.0 HA LEU 30 - HG LEU 23 far 0 87 0 - 6.1-6.8 HA ALA 89 - HG LEU 87 far 0 98 0 - 7.3-10.0 HA ALA 89 - HG LEU 85 far 0 97 0 - 7.3-14.5 HA LEU 87 - HG LEU 73 far 0 98 0 - 7.6-27.7 HA LEU 85 - HG LEU 73 far 0 85 0 - 7.9-21.8 HA ALA 89 - HG LEU 73 far 0 94 0 - 8.1-31.4 HA LYS 78 - HG LEU 85 far 0 93 0 - 8.3-16.6 HA ASP 53 - HG LEU 23 far 0 99 0 - 8.7-10.3 HA LYS 78 - HG LEU 73 far 0 90 0 - 9.7-12.0 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; 2.40 A): 2 out of 14 assignments used, quality = 0.96: * HB3 LEU 87 + HG LEU 87 OK 85 100 100 85 2.3-3.0 3.0=52, 3.9/3640=12...(25) HB2 LEU 85 + HG LEU 85 OK 71 84 100 85 2.3-3.0 3.0=53, 4.0/3592=11...(26) HB2 LEU 85 - HG LEU 87 far 4 85 5 - 2.6-9.1 HB3 LYS 26 - HG LEU 23 far 0 93 0 - 4.0-5.5 HG LEU 30 - HG LEU 23 far 0 99 0 - 4.3-4.7 HG3 ARG 27 - HG LEU 23 far 0 93 0 - 4.9-7.2 HB3 LEU 87 - HG LEU 73 far 0 98 0 - 5.3-27.9 QB ALA 71 - HG LEU 73 far 0 91 0 - 5.4-6.8 HB3 LEU 87 - HG LEU 85 far 0 100 0 - 6.0-10.7 QB ALA 71 - HG LEU 23 far 0 96 0 - 7.2-7.9 HB2 LEU 85 - HG LEU 73 far 0 80 0 - 7.4-22.5 QB ALA 71 - HG LEU 87 far 0 96 0 - 8.7-24.0 HG3 ARG 27 - HG LEU 85 far 0 92 0 - 9.1-25.0 HD3 LYS 17 - HG LEU 23 far 0 76 0 - 9.8-14.2 Violated in 2 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 23 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 31 73 55 78 3.0-4.3 2.1/6079=49, ~6078=14...(10) QD1 LEU 76 - HG LEU 73 poor 8 91 25 33 3.5-5.9 ~6174=16, ~6173=9...(5) QD1 LEU 85 - HG LEU 87 far 5 100 5 - 3.7-10.4 QD1 LEU 87 - HG LEU 73 far 5 98 5 - 3.8-21.9 QB ALA 75 - HG LEU 23 lone 1 73 30 5 3.5-4.6 4217/5677=5 HB3 LEU 30 - HG LEU 23 far 0 100 0 - 4.0-5.3 QD1 LEU 87 - HG LEU 85 far 0 100 0 - 4.2-9.0 QD1 LEU 76 - HG LEU 23 far 0 96 0 - 4.6-5.9 QD1 LEU 76 - HG LEU 85 far 0 95 0 - 4.6-16.4 HD3 LYS 26 - HG LEU 23 far 0 100 0 - 5.1-7.8 QD2 LEU 23 - HG LEU 73 far 0 78 0 - 5.7-7.6 QB ALA 75 - HG LEU 73 far 0 68 0 - 5.9-7.5 QD1 LEU 76 - HG LEU 87 far 0 96 0 - 6.6-16.2 QD1 LEU 85 - HG LEU 73 far 0 97 0 - 7.1-18.0 QB ALA 75 - HG LEU 85 far 0 72 0 - 8.4-18.2 QD2 LEU 23 - HG LEU 85 far 0 81 0 - 9.1-19.5 QB ALA 75 - HG LEU 87 far 0 73 0 - 9.1-18.1 HD3 LYS 26 - HG LEU 73 far 0 97 0 - 9.4-13.5 QD1 LEU 85 - HG LEU 23 far 0 100 0 - 9.9-20.3 QD2 LEU 23 - HG LEU 87 far 0 83 0 - 10.0-18.5 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 18 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 23 71 45 73 3.0-4.3 2.1/6079=45, ~6078=13...(9) QB ALA 75 - HG LEU 23 poor 14 71 20 - 3.5-4.6 QD2 LEU 85 - HG LEU 87 far 10 99 10 - 2.8-8.8 QD2 LEU 73 - HG LEU 87 far 5 100 5 - 3.7-22.0 QD2 LEU 87 - HG LEU 85 far 5 100 5 - 3.7-8.7 QD2 LEU 73 - HG LEU 85 far 5 99 5 - 3.6-18.1 QD2 LEU 87 - HG LEU 73 far 0 98 0 - 4.2-20.7 QD2 LEU 85 - HG LEU 73 far 0 96 0 - 5.3-19.4 QB ALA 75 - HG LEU 73 far 0 66 0 - 5.9-7.5 HD2 LYS 26 - HG LEU 23 far 0 99 0 - 6.3-8.1 QD2 LEU 73 - HG LEU 23 far 0 100 0 - 7.0-9.5 QD2 LEU 85 - HG LEU 23 far 0 99 0 - 8.2-21.2 QB ALA 75 - HG LEU 85 far 0 70 0 - 8.4-18.2 QB ALA 75 - HG LEU 87 far 0 71 0 - 9.1-18.1 QG1 VAL 47 - HG LEU 73 far 0 73 0 - 9.3-10.9 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 4 assignments used, quality = 1.00: * H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.8-4.6 4.7=100 H LEU 87 + QD1 LEU 85 OK 78 100 85 92 3.7-8.3 1014/409=48, 927/2.1=39...(7) H LEU 79 - QD1 LEU 87 far 10 100 10 - 4.8-17.7 H LEU 79 - QD1 LEU 85 far 0 100 0 - 7.7-16.3 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 2.2-4.1 4.1=88, 3655/2.1=53...(22) HA LEU 85 + QD1 LEU 85 OK 90 90 100 100 2.6-3.6 4.0=97, 3577/2.1=44...(24) HA LEU 85 - QD1 LEU 87 poor 18 90 20 - 4.4-8.7 HA LYS 78 - QD1 LEU 87 far 5 95 5 - 3.1-17.8 HA LEU 87 - QD1 LEU 85 far 0 100 0 - 5.0-8.7 HA ALA 89 - QD1 LEU 87 far 0 98 0 - 5.4-9.0 HA LYS 78 - QD1 LEU 85 far 0 94 0 - 6.7-14.7 HA ALA 89 - QD1 LEU 85 far 0 98 0 - 7.5-12.9 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 18 assignments used, quality = 1.00: * HB2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-3.2 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 73 - QD1 LEU 87 far 12 83 15 - 3.8-21.9 HB3 LEU 85 - QD1 LEU 87 far 10 99 10 - 3.9-8.9 HG LEU 87 - QD1 LEU 85 far 5 96 5 - 3.7-10.4 HD2 LYS 14 - QD1 LEU 87 far 5 92 5 - 3.1-18.3 HD3 LYS 14 - QD1 LEU 87 far 5 90 5 - 3.7-18.5 HG LEU 85 - QD1 LEU 87 far 0 99 0 - 4.2-9.0 HB2 LEU 12 - QD1 LEU 87 far 0 100 0 - 4.7-22.0 HB2 LEU 87 - QD1 LEU 85 far 0 100 0 - 5.2-9.9 HD2 LYS 14 - QD1 LEU 85 far 0 91 0 - 5.8-20.8 HD3 LYS 14 - QD1 LEU 85 far 0 90 0 - 5.9-21.8 HG LEU 73 - QD1 LEU 85 far 0 82 0 - 7.1-18.0 HB2 LEU 12 - QD1 LEU 85 far 0 100 0 - 9.2-20.7 HB2 LYS 68 - QD1 LEU 87 far 0 100 0 - 9.6-25.7 HG LEU 23 - QD1 LEU 85 far 0 95 0 - 9.9-20.3 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 11 assignments used, quality = 1.00: * HB3 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-3.1 3.1=100 HB2 LEU 85 + QD1 LEU 85 OK 84 84 100 100 2.1-3.2 3.1=100 HB2 LEU 85 - QD1 LEU 87 poor 7 85 35 23 3.8-7.6 4.3/409=10, 3633/4.7=8...(5) HB3 LEU 87 - QD1 LEU 85 far 0 100 0 - 5.6-10.6 QB ALA 71 - QD1 LEU 87 far 0 96 0 - 7.8-20.3 HD2 LYS 17 - QD1 LEU 87 far 0 76 0 - 8.1-22.2 HD3 LYS 17 - QD1 LEU 87 far 0 76 0 - 8.2-22.4 HB3 LYS 26 - QD1 LEU 85 far 0 93 0 - 8.8-19.0 HG3 ARG 27 - QD1 LEU 85 far 0 93 0 - 9.0-21.0 HD2 LYS 17 - QD1 LEU 85 far 0 75 0 - 9.4-19.9 HG3 ARG 27 - QD1 LEU 87 far 0 93 0 - 9.6-21.5 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 22 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 2.1-3.2 3.1=100 HB3 LEU 85 + QD1 LEU 85 OK 84 84 100 100 2.1-3.2 3.1=100 HG LEU 73 - QD1 LEU 87 far 15 98 15 - 3.8-21.9 HB3 LEU 85 - QD1 LEU 87 far 8 85 10 - 3.9-8.9 HG LEU 87 - QD1 LEU 85 far 5 100 5 - 3.7-10.4 HD2 LYS 14 - QD1 LEU 87 far 3 68 5 - 3.1-18.3 HD3 LYS 14 - QD1 LEU 87 far 3 65 5 - 3.7-18.5 HD2 LYS 91 - QD1 LEU 85 far 0 62 0 - 4.2-20.5 HG LEU 85 - QD1 LEU 87 far 0 100 0 - 4.2-9.0 HD3 LYS 91 - QD1 LEU 85 far 0 65 0 - 4.3-20.7 HB2 LEU 12 - QD1 LEU 87 far 0 97 0 - 4.7-22.0 HD3 LYS 91 - QD1 LEU 87 far 0 65 0 - 5.1-16.1 HB2 LEU 87 - QD1 LEU 85 far 0 96 0 - 5.2-9.9 HD2 LYS 14 - QD1 LEU 85 far 0 68 0 - 5.8-20.8 HD3 LYS 14 - QD1 LEU 85 far 0 65 0 - 5.9-21.8 HD2 LYS 91 - QD1 LEU 87 far 0 63 0 - 6.5-15.5 HG LEU 73 - QD1 LEU 85 far 0 98 0 - 7.1-18.0 HB2 LEU 12 - QD1 LEU 85 far 0 96 0 - 9.2-20.7 HB2 LYS 68 - QD1 LEU 87 far 0 99 0 - 9.6-25.7 HG LEU 23 - QD1 LEU 85 far 0 100 0 - 9.9-20.3 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 11 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 73 - QD1 LEU 87 poor 20 100 20 - 1.8-18.9 QD2 LEU 85 - QD1 LEU 87 far 10 99 10 - 2.8-7.1 QD2 LEU 87 - QD1 LEU 85 far 0 100 0 - 3.9-8.1 QD2 LEU 73 - QD1 LEU 85 far 0 100 0 - 4.3-15.5 QB ALA 75 - QD1 LEU 87 far 0 71 0 - 7.3-15.5 QB ALA 75 - QD1 LEU 85 far 0 70 0 - 7.4-15.6 HD2 LYS 26 - QD1 LEU 85 far 0 99 0 - 9.2-18.7 QG1 VAL 47 - QD1 LEU 87 far 0 78 0 - 9.4-24.9 QG2 VAL 47 - QD1 LEU 87 far 0 100 0 - 9.6-26.6 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 4 assignments used, quality = 1.00: * H LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.8-4.2 4.7=100 H LEU 87 + QD2 LEU 85 OK 68 94 80 91 3.2-7.5 927=40, 1014/410=31...(9) H LEU 79 - QD2 LEU 85 far 0 94 0 - 6.0-17.1 H LEU 79 - QD2 LEU 87 far 0 100 0 - 7.2-16.3 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 = 0.98: * HA LEU 87 + QD2 LEU 87 OK 95 100 100 95 1.9-3.3 3625=48, 415/4.8=23...(20) HA LEU 85 + QD2 LEU 85 OK 66 81 85 96 1.9-4.1 3577=47, 3576/2.1=31...(23) HA LEU 85 - QD2 LEU 87 far 9 90 10 - 2.4-8.1 HA LEU 87 - QD2 LEU 85 far 0 94 0 - 4.1-8.5 HA ALA 89 - QD2 LEU 87 far 0 98 0 - 4.6-8.0 HA LYS 78 - QD2 LEU 87 far 0 95 0 - 5.1-16.1 HA LYS 78 - QD2 LEU 85 far 0 85 0 - 6.0-15.2 HA ALA 89 - QD2 LEU 85 far 0 90 0 - 6.6-11.8 HA ASP 53 - QD2 LEU 85 far 0 92 0 - 9.0-25.2 Violated in 2 structures by 0.01 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=27...(24) 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=25...(24) HB3 LEU 85 - QD2 LEU 87 far 10 99 10 - 2.4-8.5 HG LEU 87 - QD2 LEU 85 far 9 88 10 - 2.8-8.8 HG LEU 85 - QD2 LEU 87 far 5 99 5 - 3.7-8.7 HG LEU 73 - QD2 LEU 87 far 0 83 0 - 4.2-20.7 HD3 LYS 14 - QD2 LEU 87 far 0 90 0 - 4.7-17.6 HB2 LEU 12 - QD2 LEU 87 far 0 100 0 - 4.9-21.4 HD2 LYS 14 - QD2 LEU 87 far 0 92 0 - 4.9-17.6 HB2 LEU 87 - QD2 LEU 85 far 0 94 0 - 5.1-8.7 HD2 LYS 14 - QD2 LEU 85 far 0 82 0 - 5.3-21.0 HG LEU 73 - QD2 LEU 85 far 0 73 0 - 5.3-19.4 HD3 LYS 14 - QD2 LEU 85 far 0 81 0 - 6.3-21.8 HB2 LEU 12 - QD2 LEU 85 far 0 94 0 - 8.0-22.8 HG LEU 23 - QD2 LEU 85 far 0 87 0 - 8.2-21.2 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 11 assignments used, quality = 1.00: * HB3 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 HB2 LEU 85 + QD2 LEU 85 OK 75 75 100 100 1.9-2.6 3.1=100 HB2 LEU 85 - QD2 LEU 87 poor 5 85 25 24 2.5-7.5 4.3/410=11, 3633/4.7=8...(5) HB3 LEU 87 - QD2 LEU 85 far 0 94 0 - 4.6-9.4 QB ALA 71 - QD2 LEU 87 far 0 96 0 - 7.5-19.3 HG3 ARG 27 - QD2 LEU 85 far 0 84 0 - 7.7-22.2 HB3 LYS 26 - QD2 LEU 85 far 0 84 0 - 7.8-20.4 QB ALA 71 - QD2 LEU 85 far 0 87 0 - 8.1-18.8 HD2 LYS 17 - QD2 LEU 87 far 0 76 0 - 9.7-20.4 HD3 LYS 17 - QD2 LEU 87 far 0 76 0 - 9.7-20.5 HD2 LYS 17 - QD2 LEU 85 far 0 66 0 - 9.8-22.3 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=27...(24) 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=25...(24) HG LEU 87 - QD2 LEU 85 far 9 94 10 - 2.8-8.8 HB3 LEU 85 - QD2 LEU 87 far 8 85 10 - 2.4-8.5 HG LEU 85 - QD2 LEU 87 far 5 100 5 - 3.7-8.7 HD3 LYS 91 - QD2 LEU 85 far 3 57 5 - 3.6-20.0 HD2 LYS 91 - QD2 LEU 85 far 3 54 5 - 2.7-19.8 HG LEU 73 - QD2 LEU 87 far 0 98 0 - 4.2-20.7 HD3 LYS 14 - QD2 LEU 87 far 0 65 0 - 4.7-17.6 HB2 LEU 12 - QD2 LEU 87 far 0 97 0 - 4.9-21.4 HD2 LYS 14 - QD2 LEU 87 far 0 68 0 - 4.9-17.6 HB2 LEU 87 - QD2 LEU 85 far 0 88 0 - 5.1-8.7 HD2 LYS 14 - QD2 LEU 85 far 0 59 0 - 5.3-21.0 HG LEU 73 - QD2 LEU 85 far 0 90 0 - 5.3-19.4 HD3 LYS 91 - QD2 LEU 87 far 0 65 0 - 5.4-16.3 HD3 LYS 14 - QD2 LEU 85 far 0 57 0 - 6.3-21.8 HD2 LYS 91 - QD2 LEU 87 far 0 63 0 - 6.6-16.3 HB2 LEU 12 - QD2 LEU 85 far 0 88 0 - 8.0-22.8 HG LEU 23 - QD2 LEU 85 far 0 94 0 - 8.2-21.2 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 12 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 - 2.8-7.1 QD1 LEU 76 - QD2 LEU 85 far 4 87 5 - 2.9-14.7 QD1 LEU 85 - QD2 LEU 87 far 0 100 0 - 3.9-8.1 QD1 LEU 76 - QD2 LEU 87 far 0 96 0 - 5.3-13.1 QB ALA 75 - QD2 LEU 85 far 0 64 0 - 5.5-16.1 QD2 LEU 23 - QD2 LEU 85 far 0 73 0 - 6.3-17.1 QB ALA 75 - QD2 LEU 87 far 0 73 0 - 7.9-14.5 HD3 LYS 26 - QD2 LEU 85 far 0 93 0 - 8.0-19.5 QD2 LEU 23 - QD2 LEU 87 far 0 83 0 - 8.4-14.9 QD2 LEU 30 - QD2 LEU 85 far 0 64 0 - 9.3-20.4 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 3 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 - 4.9-8.2 H GLU 77 - HA ASP 88 far 0 95 0 - 8.5-25.4 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 2.3-2.7 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 2.4-3.0 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 5 assignments used, quality = 1.00: * H ASP 88 + HB2 ASP 88 OK 100 100 100 100 2.2-3.7 3.6=100 H ALA 86 - HB2 ASP 88 far 5 100 5 - 4.3-8.9 H GLU 77 - HB2 ASP 88 far 0 95 0 - 6.6-26.3 H ALA 86 - HB2 ASP 82 far 0 78 0 - 8.7-13.6 H GLU 77 - HB2 ASP 82 far 0 69 0 - 9.6-11.1 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 2.3-2.7 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 3 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 HB3 ASP 82 - HB2 ASP 88 far 0 98 0 - 9.0-21.5 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 5 assignments used, quality = 1.00: * H ASP 88 + HB3 ASP 88 OK 100 100 100 100 2.2-3.6 3.6=100 H ALA 86 - HB3 ASP 88 far 10 100 10 - 2.9-9.0 H GLU 77 - HB3 ASP 88 far 0 95 0 - 7.0-24.9 H ALA 86 - HB3 ASP 82 far 0 94 0 - 8.8-14.4 H GLU 77 - HB3 ASP 82 far 0 86 0 - 9.0-10.2 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 2.4-3.0 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 3 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 HB2 ASP 88 - HB3 ASP 82 far 0 94 0 - 9.0-21.5 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 MET 11 - HA ALA 89 far 0 99 0 - 6.5-38.3 H ALA 71 - HA ALA 89 far 0 83 0 - 8.8-34.5 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 7 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 - 2.9-10.0 HG2 LYS 91 - HA ALA 89 far 5 100 5 - 3.9-10.5 QB ALA 86 - HA ALA 89 far 0 92 0 - 4.6-9.9 QB ALA 69 - HA ALA 89 far 0 60 0 - 8.2-29.4 QB ALA 67 - HA ALA 89 far 0 92 0 - 8.9-33.6 HB3 LEU 12 - HA ALA 89 far 0 83 0 - 9.5-34.4 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 6 assignments used, quality = 1.00: * H ALA 89 + QB ALA 89 OK 100 100 100 100 2.0-2.8 2.9=100 H ALA 89 - QB ALA 86 far 4 84 5 - 3.3-9.2 H ALA 71 - QB ALA 89 far 0 83 0 - 5.4-30.6 H MET 11 - QB ALA 89 far 0 99 0 - 5.5-33.9 H MET 11 - QB ALA 86 far 0 82 0 - 5.8-26.9 H ALA 71 - QB ALA 86 far 0 63 0 - 9.5-24.7 Violated in 0 structures by 0.00 A. Peak 3677 from cnoeabs.peaks (4.25, 1.35, 19.01 ppm; 3.17 A): 2 out of 8 assignments used, quality = 1.00: * HA ALA 89 + QB ALA 89 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 85 + QB ALA 86 OK 52 81 80 80 3.7-4.2 405/2.9=59, ~1013=15...(9) HA LEU 87 - QB ALA 89 far 10 98 10 - 3.9-7.1 HA LEU 87 - QB ALA 86 far 8 79 10 - 3.9-4.7 HA LEU 85 - QB ALA 89 far 0 99 0 - 4.2-11.3 HA ALA 89 - QB ALA 86 far 0 84 0 - 4.6-9.9 HA LYS 78 - QB ALA 89 far 0 100 0 - 7.9-21.7 HA LYS 78 - QB ALA 86 far 0 83 0 - 8.6-15.8 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 2 assignments used, quality = 1.00: * H ASN 90 + HA ASN 90 OK 100 100 100 100 2.3-2.9 3.0=100 H ALA 72 - HA ASN 90 far 0 60 0 - 9.9-35.1 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 2 assignments used, quality = 1.00: * HB2 ASN 90 + HA ASN 90 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 57 - HA ASN 90 far 0 63 0 - 9.9-32.7 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 2.4-3.0 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 9 assignments used, quality = 1.00: * H ASN 90 + HB2 ASN 90 OK 100 100 100 100 2.1-4.1 4.0=100 H LEU 23 + HB3 ASN 24 OK 47 50 100 93 4.2-4.8 77/3.7=76, 1036/4.6=47...(6) H LEU 23 - HB3 ASN 18 far 0 60 0 - 5.6-7.1 H LEU 23 - HB2 ASN 18 far 0 62 0 - 6.2-8.7 H ALA 72 - HB3 ASN 18 far 0 30 0 - 7.3-10.1 H ALA 72 - HB2 ASN 90 far 0 60 0 - 7.5-36.5 H ALA 72 - HB2 ASN 18 far 0 32 0 - 7.9-10.4 H ARG 28 - HB3 ASN 24 far 0 29 0 - 8.6-9.1 H ALA 72 - HB3 ASN 24 far 0 25 0 - 9.0-9.8 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 2.4-3.0 3.0=100 HA PHE 57 - HB2 ASN 90 far 0 89 0 - 8.3-35.3 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 HB2 ASP 82 - HB2 ASN 90 far 0 60 0 - 7.9-29.3 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 2 assignments used, quality = 1.00: * H ASN 90 + HB3 ASN 90 OK 100 100 100 100 2.4-3.6 4.0=100 H ALA 72 - HB3 ASN 90 far 0 60 0 - 7.9-35.4 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 2.4-3.0 3.0=100 HA PHE 57 - HB3 ASN 90 far 0 89 0 - 10.0-35.1 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 2 assignments used, quality = 1.00: * HB2 ASN 90 + HB3 ASN 90 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 57 - HB3 ASN 90 far 0 63 0 - 9.4-33.6 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 2.1-3.5 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 1 assignment used, quality = 1.00: * H LYS 91 + HA LYS 91 OK 100 100 100 100 2.8-2.9 2.9=100 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 8 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 13 89 15 - 3.6-24.3 QE MET 11 - HA LYS 14 far 7 68 10 - 4.6-11.0 QE MET 11 - HA LYS 91 far 0 73 0 - 6.0-29.8 HD3 LYS 78 - HA LYS 91 far 0 98 0 - 7.5-28.3 HB2 LYS 44 - HA LYS 91 far 0 78 0 - 8.5-47.2 HG LEU 76 - HA LYS 91 far 0 92 0 - 9.5-25.7 HG LEU 76 - HA LYS 14 far 0 86 0 - 9.9-21.7 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 4 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 - 4.5-29.9 HG2 LYS 78 - HA LYS 91 far 0 93 0 - 6.8-26.4 HB3 LEU 73 - HA LYS 14 far 0 85 0 - 8.7-20.1 Violated in 0 structures by 0.00 A. Peak 3701 from cnoeabs.peaks (1.35, 4.10, 57.53 ppm; 6.20 A): 3 out of 8 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 2.2-4.2 3.9=100 QB ALA 89 + HA LYS 91 OK 21 100 95 22 4.7-7.5 946/2.9=18, 3722/3.0=2 QB ALA 86 - HA LYS 91 far 10 97 10 - 4.4-14.5 HB3 LEU 12 - HA LYS 14 lone 3 65 80 5 4.4-7.8 4275/1218=2 QB ALA 86 - HA LYS 14 lone 2 93 55 3 2.2-19.4 QB ALA 67 - HA LYS 91 far 0 83 0 - 8.2-33.2 QB ALA 89 - HA LYS 14 far 0 96 0 - 9.2-26.7 Violated in 0 structures by 0.00 A. Peak 3702 from cnoeabs.peaks (1.35, 4.10, 57.53 ppm; 6.20 A): 3 out of 8 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 2.2-4.2 3.9=100 QB ALA 89 + HA LYS 91 OK 21 100 95 22 4.7-7.5 946/2.9=18, 3722/3.0=2 QB ALA 86 - HA LYS 91 far 10 97 10 - 4.4-14.5 HB3 LEU 12 - HA LYS 14 lone 3 65 80 5 4.4-7.8 4275/1218=2 QB ALA 86 - HA LYS 14 lone 2 93 55 3 2.2-19.4 QB ALA 67 - HA LYS 91 far 0 83 0 - 8.2-33.2 QB ALA 89 - HA LYS 14 far 0 96 0 - 9.2-26.7 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 2.2-4.0 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 2 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 - 8.3-38.5 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 - 6.0-29.2 HB3 LEU 73 - HB2 LYS 91 far 0 90 0 - 7.5-29.1 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 2.3-3.0 3.0=100 QB ALA 89 - HB2 LYS 91 poor 20 100 20 - 3.3-8.6 QB ALA 86 - HB2 LYS 91 far 5 97 5 - 3.8-15.1 QB ALA 67 - HB2 LYS 91 far 0 83 0 - 7.3-32.7 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 2.3-3.0 3.0=100 QB ALA 89 - HB2 LYS 91 poor 20 100 20 - 3.3-8.6 QB ALA 86 - HB2 LYS 91 far 5 97 5 - 3.8-15.1 QB ALA 67 - HB2 LYS 91 far 0 83 0 - 7.3-32.7 Violated in 0 structures by 0.00 A. Peak 3713 from cnoeabs.peaks (1.64, 1.79, 33.33 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HD2 LYS 91 + HB2 LYS 91 OK 98 100 100 98 2.5-4.2 3.7=82, 3750/1.8=48...(14) HD3 LYS 91 + HB2 LYS 91 OK 98 100 100 98 2.6-4.2 3.7=82, 3760/1.8=48...(14) HG LEU 87 - HB2 LYS 91 far 0 63 0 - 9.5-17.2 HG LEU 73 - HB2 LYS 91 far 0 85 0 - 9.9-29.6 Violated in 0 structures by 0.00 A. Peak 3714 from cnoeabs.peaks (1.64, 1.79, 33.33 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: * HD3 LYS 91 + HB2 LYS 91 OK 98 100 100 98 2.6-4.2 3.7=82, 3760/1.8=48...(14) HD2 LYS 91 + HB2 LYS 91 OK 98 100 100 98 2.5-4.2 3.7=82, 3750/1.8=48...(14) HG LEU 87 - HB2 LYS 91 far 0 65 0 - 9.5-17.2 HG LEU 73 - HB2 LYS 91 far 0 87 0 - 9.9-29.6 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 2.1-3.6 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 HB THR 83 - HB3 LYS 91 far 0 78 0 - 9.6-26.2 HA3 GLY 61 - HB3 LYS 91 far 0 65 0 - 9.7-40.0 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 - 4.9-25.4 HD3 LYS 78 - HB3 LYS 91 far 0 98 0 - 6.0-30.0 QE MET 11 - HB3 LYS 91 far 0 73 0 - 8.1-29.1 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 5 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 2.5-3.0 3.0=100 QB ALA 86 - HB3 LYS 91 far 10 97 10 - 4.5-16.2 QB ALA 89 - HB3 LYS 91 lone 3 100 25 13 4.5-8.0 946/944=9, 3702/3.0=3 QB ALA 67 - HB3 LYS 91 far 0 83 0 - 8.4-34.0 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 5 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 2.5-3.0 3.0=100 QB ALA 86 - HB3 LYS 91 far 10 97 10 - 4.5-16.2 QB ALA 89 - HB3 LYS 91 lone 3 100 25 13 4.5-8.0 946/944=9, 3702/3.0=3 QB ALA 67 - HB3 LYS 91 far 0 83 0 - 8.4-34.0 Violated in 0 structures by 0.00 A. Peak 3723 from cnoeabs.peaks (1.64, 1.69, 33.33 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.98: * HD2 LYS 91 + HB3 LYS 91 OK 87 100 100 87 2.2-3.6 3750=50, 1.8/3760=40...(10) HD3 LYS 91 + HB3 LYS 91 OK 87 100 100 87 2.1-3.6 3760=50, 1.8/3750=40...(10) HG LEU 73 - HB3 LYS 91 far 0 85 0 - 8.8-31.1 HG LEU 87 - HB3 LYS 91 far 0 63 0 - 8.9-17.4 Violated in 0 structures by 0.00 A. Peak 3724 from cnoeabs.peaks (1.64, 1.69, 33.33 ppm; 2.86 A): 2 out of 4 assignments used, quality = 0.98: * HD3 LYS 91 + HB3 LYS 91 OK 87 100 100 87 2.1-3.6 3760=50, 1.8/3750=40...(10) HD2 LYS 91 + HB3 LYS 91 OK 87 100 100 87 2.2-3.6 3750=50, 1.8/3760=40...(10) HG LEU 73 - HB3 LYS 91 far 0 87 0 - 8.8-31.1 HG LEU 87 - HB3 LYS 91 far 0 65 0 - 8.9-17.4 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 + HG3 LYS 91 OK 100 100 100 100 2.0-4.7 4.6=100 * H LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.5-4.6 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 9 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 2.3-3.0 3.0=100 QB ALA 74 - HG3 LYS 91 far 4 89 5 - 3.8-26.2 QB ALA 74 - HG2 LYS 91 far 0 89 0 - 5.2-25.0 HD3 LYS 78 - HG3 LYS 91 far 0 98 0 - 7.3-29.5 QE MET 11 - HG3 LYS 91 far 0 73 0 - 7.3-31.5 HD3 LYS 78 - HG2 LYS 91 far 0 98 0 - 7.5-31.0 QE MET 11 - HG2 LYS 91 far 0 73 0 - 8.0-30.5 HB2 LYS 44 - HG2 LYS 91 far 0 78 0 - 9.3-47.7 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 6 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 2.5-3.0 3.0=100 HG2 LYS 78 - HG3 LYS 91 far 0 93 0 - 4.4-27.5 HG2 LYS 78 - HG2 LYS 91 far 0 93 0 - 4.6-29.0 HB3 LEU 73 - HG2 LYS 91 far 0 90 0 - 5.8-30.4 HB3 LEU 73 - HG3 LYS 91 far 0 90 0 - 7.0-31.9 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 8 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 73 - HG2 LYS 91 far 0 85 0 - 7.8-30.8 HG LEU 87 - HG3 LYS 91 far 0 63 0 - 9.2-17.2 HG LEU 73 - HG3 LYS 91 far 0 85 0 - 9.2-32.3 HG LEU 87 - HG2 LYS 91 far 0 63 0 - 9.3-17.7 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 8 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 73 - HG2 LYS 91 far 0 87 0 - 7.8-30.8 HG LEU 87 - HG3 LYS 91 far 0 65 0 - 9.2-17.2 HG LEU 73 - HG3 LYS 91 far 0 87 0 - 9.2-32.3 HG LEU 87 - HG2 LYS 91 far 0 65 0 - 9.3-17.7 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 + HG3 LYS 91 OK 100 100 100 100 2.0-4.7 4.6=100 H LYS 91 + HG2 LYS 91 OK 100 100 100 100 2.5-4.6 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 9 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 2.3-3.0 3.0=100 QB ALA 74 - HG3 LYS 91 far 4 89 5 - 3.8-26.2 QB ALA 74 - HG2 LYS 91 far 0 89 0 - 5.2-25.0 HD3 LYS 78 - HG3 LYS 91 far 0 98 0 - 7.3-29.5 QE MET 11 - HG3 LYS 91 far 0 73 0 - 7.3-31.5 HD3 LYS 78 - HG2 LYS 91 far 0 98 0 - 7.5-31.0 QE MET 11 - HG2 LYS 91 far 0 73 0 - 8.0-30.5 HB2 LYS 44 - HG2 LYS 91 far 0 78 0 - 9.3-47.7 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 6 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 2.5-3.0 3.0=100 HG2 LYS 78 - HG3 LYS 91 far 0 93 0 - 4.4-27.5 HG2 LYS 78 - HG2 LYS 91 far 0 93 0 - 4.6-29.0 HB3 LEU 73 - HG2 LYS 91 far 0 90 0 - 5.8-30.4 HB3 LEU 73 - HG3 LYS 91 far 0 90 0 - 7.0-31.9 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 8 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 73 - HG2 LYS 91 far 0 85 0 - 7.8-30.8 HG LEU 87 - HG3 LYS 91 far 0 63 0 - 9.2-17.2 HG LEU 73 - HG3 LYS 91 far 0 85 0 - 9.2-32.3 HG LEU 87 - HG2 LYS 91 far 0 63 0 - 9.3-17.7 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 8 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 73 - HG2 LYS 91 far 0 87 0 - 7.8-30.8 HG LEU 87 - HG3 LYS 91 far 0 65 0 - 9.2-17.2 HG LEU 73 - HG3 LYS 91 far 0 87 0 - 9.2-32.3 HG LEU 87 - HG2 LYS 91 far 0 65 0 - 9.3-17.7 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 9 assignments used, quality = 1.00: * HB2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-4.2 3.7=100 HB2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.6-4.2 3.7=100 HD3 LYS 78 - HD2 LYS 91 far 5 98 5 - 5.2-31.0 HD3 LYS 78 - HD3 LYS 91 far 5 98 5 - 6.2-31.0 QB ALA 74 - HD2 LYS 91 far 4 89 5 - 4.7-26.1 QB ALA 74 - HD3 LYS 91 far 4 89 5 - 5.0-25.2 QE MET 11 - HD2 LYS 91 far 0 73 0 - 9.0-30.6 QE MET 11 - HD3 LYS 91 far 0 73 0 - 9.5-29.3 HG LEU 76 - HD3 LYS 91 far 0 92 0 - 9.6-27.2 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 = 0.73: * HB3 LYS 91 + HD2 LYS 91 OK 48 100 70 68 2.2-3.6 3723=29, 3724/1.8=23...(10) HB3 LYS 91 + HD3 LYS 91 OK 48 100 70 68 2.1-3.6 3724=29, 3723/1.8=23...(10) HG2 LYS 78 - HD2 LYS 91 far 5 93 5 - 2.2-28.9 HG2 LYS 78 - HD3 LYS 91 far 0 93 0 - 3.4-29.0 HB3 LEU 73 - HD2 LYS 91 far 0 90 0 - 7.8-31.2 HB3 LEU 73 - HD3 LYS 91 far 0 90 0 - 8.0-30.3 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 8 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 - HD3 LYS 91 far 0 97 0 - 5.3-17.0 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 5.4-9.6 QB ALA 86 - HD2 LYS 91 far 0 97 0 - 5.9-16.8 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.0-9.3 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 8 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 - HD3 LYS 91 far 0 97 0 - 5.3-17.0 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 5.4-9.6 QB ALA 86 - HD2 LYS 91 far 0 97 0 - 5.9-16.8 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.0-9.3 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 8 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 2.5-3.0 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 2.5-3.0 3.0=100 HD2 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.2-43.0 HD3 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.5-44.2 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.1-44.1 HD3 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.4-45.3 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 8 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 2.5-3.0 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 2.5-3.0 3.0=100 HD2 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.2-43.0 HD3 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.5-44.2 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.1-44.1 HD3 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.4-45.3 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 9 assignments used, quality = 1.00: * HB2 LYS 91 + HD3 LYS 91 OK 100 100 100 100 2.6-4.2 3.7=100 HB2 LYS 91 + HD2 LYS 91 OK 100 100 100 100 2.5-4.2 3.7=100 HD3 LYS 78 - HD2 LYS 91 far 5 98 5 - 5.2-31.0 HD3 LYS 78 - HD3 LYS 91 far 5 98 5 - 6.2-31.0 QB ALA 74 - HD2 LYS 91 far 4 89 5 - 4.7-26.1 QB ALA 74 - HD3 LYS 91 far 4 89 5 - 5.0-25.2 QE MET 11 - HD2 LYS 91 far 0 73 0 - 9.0-30.6 QE MET 11 - HD3 LYS 91 far 0 73 0 - 9.5-29.3 HG LEU 76 - HD3 LYS 91 far 0 92 0 - 9.6-27.2 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 = 0.73: * HB3 LYS 91 + HD3 LYS 91 OK 48 100 70 68 2.1-3.6 3724=29, 3723/1.8=23...(10) HB3 LYS 91 + HD2 LYS 91 OK 48 100 70 68 2.2-3.6 3723=29, 3724/1.8=23...(10) HG2 LYS 78 - HD2 LYS 91 far 5 93 5 - 2.2-28.9 HG2 LYS 78 - HD3 LYS 91 far 0 93 0 - 3.4-29.0 HB3 LEU 73 - HD2 LYS 91 far 0 90 0 - 7.8-31.2 HB3 LEU 73 - HD3 LYS 91 far 0 90 0 - 8.0-30.3 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 8 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 - HD3 LYS 91 far 0 97 0 - 5.3-17.0 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 5.4-9.6 QB ALA 86 - HD2 LYS 91 far 0 97 0 - 5.9-16.8 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.0-9.3 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 8 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 - HD3 LYS 91 far 0 97 0 - 5.3-17.0 QB ALA 89 - HD3 LYS 91 far 0 100 0 - 5.4-9.6 QB ALA 86 - HD2 LYS 91 far 0 97 0 - 5.9-16.8 QB ALA 89 - HD2 LYS 91 far 0 100 0 - 6.0-9.3 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 8 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 2.5-3.0 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 2.5-3.0 3.0=100 HD2 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.2-43.0 HD3 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.5-44.2 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.1-44.1 HD3 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.4-45.3 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 8 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 2.5-3.0 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 2.5-3.0 3.0=100 HD2 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.2-43.0 HD3 ARG 45 - HD3 LYS 91 far 0 97 0 - 7.5-44.2 HD2 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.1-44.1 HD3 ARG 45 - HD2 LYS 91 far 0 97 0 - 8.4-45.3 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 = 1.00: * H LYS 91 + HE2 LYS 91 OK 99 100 100 99 4.1-6.8 6.7=80, 944/5.0=80...(5) H LYS 91 + HE3 LYS 91 OK 99 100 100 99 3.8-7.0 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 5 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 2.5-3.0 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 2.5-3.0 3.0=100 HG LEU 87 - HE2 LYS 91 far 0 63 0 - 8.7-20.0 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 5 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 2.5-3.0 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 2.5-3.0 3.0=100 HG LEU 87 - HE2 LYS 91 far 0 65 0 - 8.7-20.0 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 = 1.00: H LYS 91 + HE2 LYS 91 OK 99 100 100 99 4.1-6.8 6.7=80, 944/5.0=80...(5) * H LYS 91 + HE3 LYS 91 OK 99 100 100 99 3.8-7.0 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 5 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 2.5-3.0 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 2.5-3.0 3.0=100 HG LEU 87 - HE2 LYS 91 far 0 63 0 - 8.7-20.0 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 5 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 2.5-3.0 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 2.5-3.0 3.0=100 HG LEU 87 - HE2 LYS 91 far 0 65 0 - 8.7-20.0 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 3 assignments used, quality = 1.00: * H MET 11 + HA HIS 10 OK 100 100 100 100 2.1-3.5 3.6=100 H ALA 89 - HA HIS 10 far 0 99 0 - 6.5-41.1 H ALA 71 - HA HIS 10 far 0 68 0 - 9.6-15.9 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 6 assignments used, quality = 1.00: * H MET 11 + HB2 HIS 10 OK 100 100 100 100 2.0-4.7 4.2=100 H MET 11 + HB3 HIS 10 OK 100 100 100 100 2.1-4.6 4.2=100 H ALA 89 - HB2 HIS 10 far 5 99 5 - 6.0-40.3 H ALA 89 - HB3 HIS 10 far 5 99 5 - 6.6-41.9 H ALA 71 - HB2 HIS 10 far 0 68 0 - 8.3-15.7 H ALA 71 - HB3 HIS 10 far 0 68 0 - 9.3-15.2 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 6 assignments used, quality = 1.00: * H MET 11 + HB3 HIS 10 OK 100 100 100 100 2.1-4.6 4.2=100 H MET 11 + HB2 HIS 10 OK 100 100 100 100 2.0-4.7 4.2=100 H ALA 89 - HB2 HIS 10 far 5 99 5 - 6.0-40.3 H ALA 89 - HB3 HIS 10 far 5 99 5 - 6.6-41.9 H ALA 71 - HB2 HIS 10 far 0 68 0 - 8.3-15.7 H ALA 71 - HB3 HIS 10 far 0 68 0 - 9.3-15.2 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 2.1-3.3 7=100, 951/3.0=29...(10) H LYS 65 - HA MET 11 far 0 97 0 - 9.3-16.0 H LYS 65 - HA LYS 44 far 0 63 0 - 10.0-14.6 Violated in 0 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 2.6-4.6 4.2=100 H LEU 12 + HB3 MET 11 OK 100 100 100 100 2.8-4.5 4.2=100 H LYS 65 - HB2 MET 11 far 0 97 0 - 6.8-14.1 H LYS 65 - HB3 MET 11 far 0 96 0 - 7.2-13.6 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 2.8-4.5 4.2=100 H LEU 12 + HB2 MET 11 OK 100 100 100 100 2.6-4.6 4.2=100 H LYS 65 - HB2 MET 11 far 0 96 0 - 6.8-14.1 H LYS 65 - HB3 MET 11 far 0 97 0 - 7.2-13.6 Violated in 0 structures by 0.00 A. Peak 3794 from cnoeabs.peaks (7.86, 2.31, 31.62 ppm; 5.20 A): 2 out of 3 assignments used, quality = 1.00: * H LEU 12 + HG2 MET 11 OK 99 100 100 99 2.0-5.8 7/4.0=85, 3795/1.8=66...(5) H PHE 80 + HB2 PRO 81 OK 52 69 75 100 5.2-6.5 5879/3.0=90, 5906/3.0=88...(9) H LYS 65 - HG2 MET 11 far 0 97 0 - 8.0-15.5 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 2.5-5.6 7/1146=97, 11=84...(6) H LYS 65 - HG3 MET 11 far 0 97 0 - 7.4-15.4 Violated in 0 structures by 0.00 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 2.1-4.3 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 1.9-4.0 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 1.8-5.6 3802/2.1=98, 18=86...(11) Violated in 0 structures by 0.00 A. Peak 3802 from cnoeabs.peaks (8.44, 0.66, 22.70 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: * H THR 13 + QD2 LEU 12 OK 99 100 100 99 2.3-4.7 19=67, 3.6/1195=66...(13) Violated in 7 structures by 0.04 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 2.2-3.6 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 2.0-4.6 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 1.8-4.2 4.1=100 H SER 62 + QG1 VAL 66 OK 73 73 100 100 1.9-4.6 3.6/5379=75, 3.6/5378=71...(7) H SER 62 - QG2 THR 38 far 3 57 5 - 5.0-11.5 H LYS 14 - QG1 VAL 66 far 0 80 0 - 9.4-12.8 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 2.2-3.6 3.6=100 HD21 ASN 18 - HA LYS 14 far 0 96 0 - 9.0-14.6 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 4 assignments used, quality = 1.00: H HIS 15 + HB3 LYS 14 OK 100 100 100 100 1.9-4.5 4.7=100 * H HIS 15 + HB2 LYS 14 OK 100 100 100 100 2.0-4.7 4.7=100 HD21 ASN 18 - HB3 LYS 14 far 0 96 0 - 7.8-16.2 HD21 ASN 18 - HB2 LYS 14 far 0 96 0 - 8.1-15.6 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 4 assignments used, quality = 1.00: * H HIS 15 + HB3 LYS 14 OK 100 100 100 100 1.9-4.5 4.7=100 H HIS 15 + HB2 LYS 14 OK 100 100 100 100 2.0-4.7 4.7=100 HD21 ASN 18 - HB3 LYS 14 far 0 96 0 - 7.8-16.2 HD21 ASN 18 - HB2 LYS 14 far 0 96 0 - 8.1-15.6 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 2 assignments used, quality = 1.00: * H GLY 16 + HA HIS 15 OK 100 100 100 100 2.2-3.6 3.6=100 H LEU 85 - HA HIS 15 far 0 87 0 - 8.8-25.6 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 3 assignments used, quality = 1.00: * H GLY 16 + HB2 HIS 15 OK 100 100 100 100 2.0-4.7 4.5=100 H LEU 85 - HB2 HIS 15 far 0 87 0 - 8.8-24.7 H GLU 77 - HB2 HIS 15 far 0 65 0 - 9.5-20.0 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 2 assignments used, quality = 1.00: * H GLY 16 + HB3 HIS 15 OK 100 100 100 100 1.9-4.7 4.5=100 H LEU 85 - HB3 HIS 15 far 0 87 0 - 8.5-26.3 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 2.2-3.5 3.6=100 H VAL 20 - HA2 GLY 16 far 0 100 0 - 8.6-11.8 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 - 9.6-11.5 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 + HB2 LYS 17 OK 100 100 100 100 2.3-4.6 43/3.0=78, 4.6=76...(10) H ASN 18 + HB3 LYS 17 OK 100 100 100 100 2.0-4.2 43/3.0=78, 4.6=76...(13) H GLY 54 - HB3 LYS 31 far 0 71 0 - 6.6-7.9 H PHE 57 - HB3 LYS 31 far 0 62 0 - 7.8-8.5 H LEU 34 - HB3 LYS 31 far 0 68 0 - 9.2-9.7 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 + HB2 LYS 17 OK 100 100 100 100 2.3-4.6 43/3.0=78, 4.6=76...(10) * H ASN 18 + HB3 LYS 17 OK 100 100 100 100 2.0-4.2 43/3.0=78, 4.6=76...(13) H GLY 54 - HB3 LYS 31 far 0 74 0 - 6.6-7.9 H PHE 57 - HB3 LYS 31 far 0 64 0 - 7.8-8.5 H LEU 34 - HB3 LYS 31 far 0 70 0 - 9.2-9.7 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 3 assignments used, quality = 1.00: * H ASN 18 + HG2 LYS 17 OK 100 100 100 100 3.4-4.6 46=100, 43/1333=78...(9) H LEU 34 + QD1 LEU 34 OK 72 72 100 100 4.2-4.4 4.7=98, 665/2.1=88...(12) H PHE 57 - QD1 LEU 34 far 0 66 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3825 from cnoeabs.peaks (8.78, 1.27, 24.91 ppm; 5.12 A): 2 out of 4 assignments used, quality = 1.00: * H ASN 18 + HG3 LYS 17 OK 100 100 100 100 2.5-5.6 4.9=100 H PHE 57 + HG3 LYS 56 OK 50 50 100 100 4.1-5.4 251/1.8=85, 250/2.9=84...(15) H GLY 54 - HG3 LYS 56 far 6 59 10 - 5.9-9.2 H LEU 34 - HG3 LYS 56 far 0 56 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3826 from cnoeabs.peaks (8.78, 1.51, 28.78 ppm; 5.31 A): 4 out of 4 assignments used, quality = 1.00: H ASN 18 + HD3 LYS 17 OK 95 100 95 100 2.3-6.2 46/3.0=81, 43/5.1=69...(11) * H ASN 18 + HD2 LYS 17 OK 95 100 95 100 2.9-6.4 46/3.0=81, 43/5.1=69...(10) H PHE 57 + HD2 LYS 56 OK 66 66 100 100 4.5-6.1 250/3.4=81, 251/3.0=75...(16) H GLY 54 + HD2 LYS 56 OK 31 76 45 90 4.5-7.6 986/5167=69...(10) 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 3 assignments used, quality = 1.00: * H VAL 20 + HD2 PRO 19 OK 100 100 100 100 2.6-3.9 57=100, 58/1.8=98...(17) H LYS 17 - HD2 PRO 19 far 15 100 15 - 5.6-7.9 HD21 ASN 63 - HD2 PRO 19 far 0 97 0 - 9.8-16.4 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 2.6-3.9 58=100, 56/2.3=84...(17) H LYS 17 - HD3 PRO 19 far 0 100 0 - 5.5-7.9 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 3.4-3.6 3.5=100 H LYS 17 - HA PRO 19 far 0 100 0 - 6.1-8.5 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 2.9-3.7 3.5=100 H VAL 20 + HB3 PRO 19 OK 100 100 100 100 3.9-4.4 3.5=100 H LYS 17 - HB3 PRO 19 far 0 100 0 - 6.8-9.5 H LYS 17 - HB2 PRO 19 far 0 100 0 - 8.2-10.5 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 3.9-4.4 3.5=100 H VAL 20 + HB2 PRO 19 OK 100 100 100 100 2.9-3.7 3.5=100 H LYS 17 - HB3 PRO 19 far 0 100 0 - 6.8-9.5 H LYS 17 - HB2 PRO 19 far 0 100 0 - 8.2-10.5 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 1.9-4.3 56/1.8=96, 4.9=91...(13) H LYS 17 - HG2 PRO 19 far 0 100 0 - 8.2-9.7 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 2.6-4.0 4.9=100 H LYS 17 - HG3 PRO 19 far 0 100 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 3837 from cnoeabs.peaks (7.12, 3.38, 65.78 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: * H MET 21 + HA VAL 20 OK 100 100 100 100 3.5-3.6 3.5=100 HD22 ASN 18 + HA VAL 20 OK 31 100 35 89 4.1-7.3 6065/3.0=38, 3838/3.0=29...(12) 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 2.3-3.0 61=100, 59/1491=54...(8) HD22 ASN 18 + HB VAL 20 OK 59 100 75 79 2.0-5.1 3840/2.1=22...(12) 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 2.5-3.7 61/2.1=86, 4.3=78...(17) HD22 ASN 18 + QG1 VAL 20 OK 55 100 60 92 3.3-5.8 3838/2.1=30, 3840/2.1=29...(14) 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 3.8-4.2 4.3=91, 61/2.1=91...(14) HD22 ASN 18 + QG2 VAL 20 OK 81 100 85 96 2.6-6.3 3838/2.1=32...(18) 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 3.4-3.6 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 3.1-4.3 67/1.8=88, 64/1513=66...(7) Violated in 2 structures by 0.02 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 2.2-4.0 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 1.8-4.2 67/2.9=79, 3845/1.8=74...(11) Violated in 0 structures by 0.00 A. Peak 3845 from cnoeabs.peaks (8.23, 2.46, 32.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * H GLU 22 + HG3 MET 21 OK 100 100 100 100 1.8-4.8 67/2.9=83, 3844/1.8=82...(12) Violated in 15 structures by 0.11 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 3.9-4.8 67/1544=100, 3844/3.4=93...(10) H VAL 66 - QE MET 21 far 0 60 0 - 8.7-10.1 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 1 assignment used, quality = 1.00: * H LEU 23 + HA GLU 22 OK 100 100 100 100 3.5-3.6 3.6=100 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 1 assignment used, quality = 1.00: * H LEU 23 + HB2 GLU 22 OK 100 100 100 100 3.4-4.1 73=100, 74/1.8=91...(9) Violated in 1 structures by 0.00 A. Peak 3849 from cnoeabs.peaks (8.38, 1.94, 29.30 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: * H LEU 23 + HB3 GLU 22 OK 100 100 100 100 2.0-3.7 74=100, 73/1.8=93...(9) H ASN 90 - HB2 GLU 77 far 0 83 0 - 8.1-27.0 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 1 assignment used, quality = 1.00: * H LEU 23 + HG2 GLU 22 OK 100 100 100 100 2.2-3.7 5.0=100 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 1.8-4.4 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 3 assignments used, quality = 1.00: * H ASN 24 + HA LEU 23 OK 100 100 100 100 3.5-3.6 3.6=100 H ASN 24 - HA LEU 73 far 0 80 0 - 7.8-9.1 H LYS 91 - HA LEU 73 far 0 47 0 - 9.1-29.1 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 2.4-3.0 4.6=100 H ASN 24 - HE3 LYS 68 far 0 38 0 - 8.2-9.6 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 3.6-4.1 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 3.7-4.8 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 4.0-4.8 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 1 assignment used, quality = 1.00: * H GLU 25 + HA ASN 24 OK 100 100 100 100 3.4-3.5 3.6=100 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 2.9-3.4 86=100, 87/1.8=91...(6) H ALA 75 - HB2 ASP 53 far 0 60 0 - 8.9-11.9 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 3.4-3.8 87=100, 86/1.8=93...(6) H GLU 25 - HB3 ASN 18 far 0 90 0 - 8.0-9.7 H ALA 75 - HB2 ASN 90 far 0 52 0 - 8.3-32.2 H GLU 25 - HB2 ASN 18 far 0 90 0 - 9.3-11.1 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 3.4-3.5 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 3.8-4.3 92=100, 93/1.8=89...(8) Violated in 2 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 2.9-3.7 93=100, 92/1.8=86...(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 2.8-4.7 94=100, 90/601=88...(9) 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 3.5-3.5 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 3.5-4.1 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 2.5-2.9 618=100, 98/1.8=89...(13) 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 3.5-5.1 101/1.8=97, 99/2.9=97...(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 3.6-4.9 101=100, 99/2.9=99...(10) 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 2.2-2.7 107=100, 109/3.0=62...(12) 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 3.5-4.3 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 1.9-3.4 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 1 assignment used, quality = 1.00: * H ARG 28 + HG2 ARG 27 OK 100 100 100 100 4.1-4.7 5.0=100 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 1 assignment used, quality = 1.00: * H ARG 28 + HG3 ARG 27 OK 100 100 100 100 3.3-5.2 5.0=100 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 1 assignment used, quality = 1.00: * H ARG 28 + HD2 ARG 27 OK 100 100 100 100 2.6-4.2 113/1.8=95, 109/3.5=88...(8) 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 1 assignment used, quality = 1.00: * H ARG 28 + HD3 ARG 27 OK 100 100 100 100 2.3-3.8 113=100, 109/3.5=90...(10) 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 2.2-2.6 115=100, 3.0/4559=31...(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 2.4-4.4 115/3.0=81, 4.6=70...(20) H GLY 29 + HB3 ARG 28 OK 83 83 100 100 2.5-4.7 115/3.0=81, 4.6=70...(20) 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 2.5-4.7 115/3.0=80, 4.6=69...(20) H GLY 29 + HB2 ARG 28 OK 83 83 100 100 2.4-4.4 115/3.0=80, 4.6=69...(20) 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 + HG3 ARG 28 OK 100 100 100 100 3.6-4.7 115/3.8=73, 4.9=69...(17) * H GLY 29 + HG2 ARG 28 OK 95 100 95 100 3.0-5.5 115/3.8=73, 4.9=69...(17) Violated in 0 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 100 100 100 100 3.6-4.7 115/3.8=73, 4.9=69...(17) H GLY 29 + HG2 ARG 28 OK 95 100 95 100 3.0-5.5 115/3.8=73, 4.9=69...(17) Violated in 0 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 3.4-5.7 120=100, 115/1855=91...(11) Violated in 8 structures by 0.02 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 3.5-5.9 121=100, 115/1821=96...(11) Violated in 1 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 2.9-3.4 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 3.1-3.5 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 2.7-2.7 126=100, 128/3.0=42...(11) H LYS 31 - HA ASP 53 far 0 86 0 - 8.2-9.0 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 2.2-2.7 128/1.8=100, 126/3.0=93...(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 2.1-2.6 128=100, 126/3.0=90...(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, 3896/2.1=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; 3.47 A): 1 out of 1 assignment used, quality = 1.00: * H LYS 31 + QD2 LEU 30 OK 100 100 100 100 3.9-4.1 126/1912=72, 131=61...(13) Violated in 20 structures by 0.50 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, 134/3.0=35...(10) H TYR 32 - HA ASN 24 far 0 57 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 3898 from cnoeabs.peaks (8.68, 1.79, 34.20 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB2 LYS 31 OK 100 100 100 100 3.9-4.0 134=100, 133/3.0=86...(11) Violated in 0 structures by 0.00 A. Peak 3899 from cnoeabs.peaks (8.68, 1.70, 34.20 ppm; 4.20 A): 1 out of 1 assignment used, quality = 1.00: * H TYR 32 + HB3 LYS 31 OK 100 100 100 100 4.3-4.4 4.1=100 Violated in 20 structures by 0.18 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 2.4-4.2 136=100, 137/1.8=94...(9) 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 2.4-4.1 137=100, 136/1.8=85...(11) Violated in 0 structures by 0.00 A. Peak 3903 from cnoeabs.peaks (8.68, 1.67, 28.92 ppm; 4.62 A): 2 out of 2 assignments used, quality = 1.00: * H TYR 32 + HD3 LYS 31 OK 100 100 100 100 5.1-5.4 137/3.0=76, 134/3.6=73...(8) H TYR 32 + HD2 LYS 31 OK 100 100 100 100 4.2-4.6 137/3.0=76, 134/3.6=73...(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 2.2-2.3 143=100, 144/3.0=30...(18) H GLU 49 - HA TYR 32 far 0 97 0 - 4.0-4.3 Violated in 0 structures by 0.00 A. Peak 3907 from cnoeabs.peaks (9.44, 2.51, 39.34 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * H GLU 33 + HB2 TYR 32 OK 100 100 100 100 3.9-4.2 144=100, 143/3.0=90...(10) H GLU 49 - HB2 TYR 32 far 0 97 0 - 5.7-6.2 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 2.8-3.2 4.7=100 H GLU 49 + HB3 TYR 32 OK 89 97 100 93 4.1-4.7 726/4884=61, 4.7/4618=48...(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 2 assignments used, quality = 1.00: * H LEU 34 + HA GLU 33 OK 100 100 100 100 2.5-2.5 149=100, 151/3.0=29...(12) H PHE 57 - HA GLU 33 far 0 99 0 - 9.4-10.0 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 2.2-3.7 149/3.0=81, 4.2=81...(11) H PHE 57 - HB2 GLU 33 far 0 99 0 - 7.3-9.7 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 2.2-3.9 4.2=100 H PHE 57 - HB3 GLU 33 far 0 99 0 - 7.0-9.5 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 3.2-4.6 152=100, 153/1.8=84...(13) H PHE 57 - HG2 GLU 33 far 0 99 0 - 6.1-8.9 Violated in 14 structures by 0.27 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 3.2-4.0 153=100, 152/1.8=82...(13) H PHE 57 - HG3 GLU 33 far 0 99 0 - 6.7-9.8 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 2.2-2.3 155=100, 3921/2104=47...(16) 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 3.9-4.3 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 3.9-4.3 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 2.5-3.3 158=100, 3921/2.1=95...(11) 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 4.1-4.5 159=100, 3921/2.1=96...(12) 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 1.9-2.6 155/2104=63, 161/166=55...(22) 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 3.5-3.6 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 2.7-3.1 163=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; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * H SER 36 + QG2 ILE 35 OK 100 100 100 100 4.0-4.2 163/2.1=89, 4.4=77...(12) Violated in 20 structures by 0.16 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 3.0-4.1 165=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 2.6-4.7 165/1.8=96, 163/3.0=92...(10) 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 2.1-4.1 167=100, 165/2.1=86...(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 2.3-2.5 169=74, 3929/3.0=32...(5) Violated in 0 structures by 0.00 A. Peak 3929 from cnoeabs.peaks (8.32, 3.75, 64.54 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 37 + HB2 SER 36 OK 100 100 100 100 3.5-4.0 170=90, 3928/3.0=74...(6) H ALA 60 - HB2 SER 36 far 0 99 0 - 7.7-10.7 H LYS 64 - HB2 SER 36 far 0 65 0 - 9.5-12.8 Violated in 13 structures by 0.03 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 3.6-4.0 4.5=85, 3929/1.8=85...(5) H ALA 60 - HB3 SER 36 far 0 99 0 - 8.5-10.8 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 2.1-2.4 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 - 9.0-10.4 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 3.9-4.3 4.4=100 H THR 38 - HB VAL 66 far 0 78 0 - 9.0-10.4 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 2.3-4.4 173/2168=100, 175/3.0=98...(8) 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 2.7-4.3 173/3.8=91, 175/3.0=87...(8) H LYS 31 - HB2 MET 48 far 0 91 0 - 8.8-10.4 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, 3938/2197=47...(5) H GLY 40 - HA THR 38 lone 2 100 25 8 3.9-6.4 3937/3.0=5, 3938/2197=2 Violated in 0 structures by 0.00 A. Peak 3937 from cnoeabs.peaks (8.38, 4.19, 71.53 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.99: * H GLY 39 + HB THR 38 OK 99 100 100 99 2.0-4.3 3938/2.1=68, 4.4=68...(5) H GLY 40 - HB THR 38 poor 12 100 25 49 3.3-6.8 183/4786=31, 4.6/180=23...(4) Violated in 7 structures by 0.08 A. Peak 3938 from cnoeabs.peaks (8.38, 1.08, 21.24 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.98: * H GLY 39 + QG2 THR 38 OK 98 100 100 98 2.3-3.9 4.2=77, 3.6/2197=60...(5) H GLY 40 - QG2 THR 38 lone 4 100 45 9 2.1-7.2 3937/2.1=7, 3936/2197=1 H LEU 23 - QG2 THR 13 far 0 61 0 - 4.9-14.0 H ALA 72 - QG2 THR 13 far 0 33 0 - 6.2-15.1 Violated in 9 structures by 0.02 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 2.1-3.0 183=100, 184/1.8=67...(6) H GLY 39 + HA2 GLY 39 OK 100 100 100 100 2.7-3.0 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 40 + HA3 GLY 39 OK 100 100 100 100 2.4-3.5 3.5=100 H GLY 39 + HA3 GLY 39 OK 100 100 100 100 2.4-2.9 3.0=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 2.3-3.6 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 2.0-4.5 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 1.9-4.7 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 2.1-3.1 3.6=100 HD21 ASN 63 - HA ASP 43 far 0 96 0 - 7.7-16.7 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 2 assignments used, quality = 1.00: * H LYS 44 + HB2 ASP 43 OK 100 100 100 100 3.3-4.7 4.2=100 HD21 ASN 63 - HB2 ASP 43 far 0 96 0 - 9.8-15.1 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 2 assignments used, quality = 1.00: * H LYS 44 + HB3 ASP 43 OK 100 100 100 100 1.9-4.6 4.2=100 HD21 ASN 63 - HB3 ASP 43 far 0 96 0 - 9.3-15.7 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 2.2-2.4 193=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 2.3-3.2 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 3.7-4.2 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, 201/3.2=54...(15) 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 4.1-4.4 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 4.0-4.3 201/2.1=84, 199/3.2=68...(16) H MET 48 + QG1 VAL 47 OK 56 56 100 100 2.5-3.1 201=100, 199/3.2=68...(21) 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 2.5-3.1 202=100, 199/3.2=67...(22) H MET 48 + QG2 VAL 47 OK 56 56 100 100 4.0-4.3 201/2.1=84, 199/3.2=67...(17) 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 2.3-2.5 204=100, 206/3.0=43...(18) H GLU 33 - HA MET 48 far 0 97 0 - 4.3-4.9 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 2.4-3.7 206/1.8=93, 204/3.0=87...(14) H GLU 33 + HB2 MET 48 OK 65 97 70 96 3.4-5.8 4644/3.0=57, 147/4606=49...(10) Violated in 0 structures by 0.00 A. Peak 3959 from cnoeabs.peaks (9.43, 1.75, 35.42 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HB3 MET 48 OK 100 100 100 100 2.3-3.8 206=100, 204/3.0=89...(15) H GLU 33 + HB3 MET 48 OK 84 97 90 97 3.5-5.7 4644/3.0=60, 147/4908=42...(9) Violated in 0 structures by 0.00 A. Peak 3960 from cnoeabs.peaks (9.43, 2.53, 33.06 ppm; 5.18 A): 2 out of 2 assignments used, quality = 1.00: * H GLU 49 + HG2 MET 48 OK 100 100 100 100 4.7-5.1 207=100, 206/3.0=92...(13) H GLU 33 + HG2 MET 48 OK 72 97 75 99 5.6-6.2 4644/4.0=64...(10) 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 4.7-4.9 208=100, 207/1.8=92...(14) H GLU 33 - HG3 MET 48 far 0 97 0 - 6.1-6.8 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 3.1-3.7 726=82, 206/2447=65...(17) H GLU 33 + QE MET 48 OK 96 97 100 100 2.9-3.7 2.9/4891=59, 145/4884=47...(16) 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 2.2-2.3 211=100, 212/3.0=37...(16) 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 3.8-4.2 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 3.9-4.3 4.3=98, 212/1.8=89...(13) Violated in 2 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 2.2-3.5 215/1.8=86, 211/3.7=66...(18) 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 1 assignment used, quality = 1.00: * H VAL 50 + HG3 GLU 49 OK 100 100 100 100 2.4-3.3 215=100, 3966/1.8=79...(15) 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 2.1-2.2 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 4.0-4.3 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 3.9-4.1 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 2.1-2.9 220=100, 217/3.2=60...(22) 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 2.1-2.2 222=100, 221/3.0=41...(20) 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 4.1-4.6 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 4.2-4.6 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 + HG2 GLU 51 OK 100 100 100 100 2.8-4.3 222/3.9=67, 221/736=63...(16) H VAL 52 + HG3 GLU 51 OK 95 100 95 100 3.5-5.0 222/3.9=67, 224/3.0=62...(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 + HG2 GLU 51 OK 100 100 100 100 2.8-4.3 222/3.9=67, 221/737=63...(16) * H VAL 52 + HG3 GLU 51 OK 95 100 95 100 3.5-5.0 222/3.9=67, 224/3.0=62...(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 2.1-2.2 228=100, 231/3.2=45...(12) HE ARG 27 - HA VAL 52 far 4 85 5 - 3.7-8.5 H VAL 50 - HA VAL 52 far 0 99 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3978 from cnoeabs.peaks (9.15, 2.16, 33.84 ppm; 5.43 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 53 + HB VAL 52 OK 100 100 100 100 3.8-4.3 4.4=100 H ASP 53 + HG2 GLN 55 OK 50 98 55 93 4.8-7.8 5143/754=75, 985/5159=35...(6) HE ARG 27 + HB VAL 52 OK 25 85 30 99 4.3-8.4 6004/2.1=81, ~4552=56...(8) HE ARG 27 - HG2 GLN 55 far 0 80 0 - 6.8-9.6 H VAL 50 - HB VAL 52 far 0 99 0 - 6.9-7.5 H VAL 50 - HG2 GLN 55 far 0 95 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3979 from cnoeabs.peaks (9.15, 0.94, 22.15 ppm; 3.36 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 53 + QG1 VAL 52 OK 100 100 100 100 2.1-2.8 230=100, 228/3.2=62...(11) H ASP 53 + QG2 VAL 52 OK 96 98 100 98 3.9-4.1 230/2.1=74, 228/3.2=62...(11) HE ARG 27 + QG1 VAL 52 OK 70 85 90 92 2.6-5.3 6004=38, 3.9/5130=36...(14) H VAL 50 - QG2 VAL 52 far 0 95 0 - 4.9-5.4 HE ARG 27 - QG2 VAL 52 far 0 80 0 - 5.2-7.6 H VAL 50 - QG1 VAL 52 far 0 99 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3980 from cnoeabs.peaks (9.15, 0.94, 22.04 ppm; 3.36 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 53 + QG2 VAL 52 OK 98 100 100 98 3.9-4.1 230/2.1=74, 228/3.2=62...(11) H ASP 53 + QG1 VAL 52 OK 98 98 100 100 2.1-2.8 231=100, 228/3.2=62...(10) HE ARG 27 + QG1 VAL 52 OK 66 80 90 92 2.6-5.3 6004=37, 3.9/5130=34...(14) H VAL 50 - QG2 VAL 52 far 0 99 0 - 4.9-5.4 HE ARG 27 - QG2 VAL 52 far 0 85 0 - 5.2-7.6 H VAL 50 - QG1 VAL 52 far 0 95 0 - 7.6-7.9 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 4 assignments used, quality = 1.00: * H GLY 54 + HA ASP 53 OK 100 100 100 100 2.9-3.1 233=100, 985/744=56...(6) H GLY 54 - HA LEU 30 far 0 86 0 - 5.1-5.7 H PHE 57 - HA LEU 30 far 0 72 0 - 7.9-8.5 H PHE 57 - HA ASP 53 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3982 from cnoeabs.peaks (8.78, 2.90, 38.14 ppm; 5.69 A): 1 out of 3 assignments used, quality = 1.00: * H GLY 54 + HB2 ASP 53 OK 100 100 100 100 3.9-4.5 4.6=100 H PHE 57 - HB2 ASP 53 far 0 90 0 - 8.4-10.8 H ASN 18 - HB2 ASN 24 far 0 60 0 - 9.7-11.1 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 4.0-4.5 4.6=100 H PHE 57 - HB3 ASP 53 far 0 90 0 - 8.7-10.3 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 3.3-3.5 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 2.8-3.3 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 3 assignments used, quality = 1.00: * H LYS 56 + HA GLN 55 OK 100 100 100 100 2.1-2.3 240=100, 242/3.0=38...(11) H LEU 79 - HA GLN 55 far 0 98 0 - 8.6-9.9 HE21 GLN 58 - HA GLN 55 far 0 97 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3987 from cnoeabs.peaks (8.20, 2.04, 31.63 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HB2 GLN 55 OK 100 100 100 100 3.1-4.4 242/1.8=96, 240/3.0=90...(6) H LEU 79 - HB2 GLN 55 far 0 98 0 - 6.1-8.5 Violated in 9 structures by 0.06 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 3.3-3.6 242=100, 240/3.0=84...(7) H LEU 79 - HB3 GLN 55 far 0 98 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 3989 from cnoeabs.peaks (8.20, 2.17, 33.96 ppm; 4.66 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 56 + HG2 GLN 55 OK 100 100 100 100 4.8-5.3 4.7=100 H LEU 79 - HB VAL 52 far 0 94 0 - 5.9-8.6 H LEU 79 - HG2 GLN 55 far 0 98 0 - 5.9-8.2 H LYS 56 - HB VAL 52 far 0 98 0 - 6.6-8.3 Violated in 20 structures by 0.36 A. Peak 3990 from cnoeabs.peaks (8.20, 2.04, 33.96 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: * H LYS 56 + HG3 GLN 55 OK 100 100 100 100 4.2-5.2 4.7=100 H LEU 79 - HG3 GLN 55 far 5 98 5 - 5.4-8.5 Violated in 10 structures by 0.14 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 2.1-2.4 3.6=76, 250/3.0=43...(20) H GLY 54 - HA LYS 56 far 0 90 0 - 5.9-6.7 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 3 assignments used, quality = 1.00: * H PHE 57 + HB2 LYS 56 OK 100 100 100 100 3.6-4.3 4.6=100 H GLY 54 - HB2 LYS 56 far 0 90 0 - 6.2-8.5 H LEU 34 - HB2 LYS 56 far 0 99 0 - 9.8-12.6 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 3 assignments used, quality = 1.00: * H PHE 57 + HB3 LYS 56 OK 100 100 100 100 2.5-3.4 4.6=100 H GLY 54 - HB3 LYS 56 far 0 90 0 - 7.8-8.7 H LEU 34 - HB3 LYS 56 far 0 99 0 - 9.4-10.9 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 3 assignments used, quality = 1.00: * H PHE 57 + HG2 LYS 56 OK 100 100 100 100 4.0-4.9 251=100, 250/2.9=85...(15) H GLY 54 - HG2 LYS 56 far 5 90 5 - 5.6-8.4 H LEU 34 - HG2 LYS 56 far 0 99 0 - 9.5-12.0 Violated in 1 structures by 0.00 A. Peak 3995 from cnoeabs.peaks (8.80, 1.28, 25.28 ppm; 5.42 A): 3 out of 5 assignments used, quality = 1.00: * H PHE 57 + HG3 LYS 56 OK 100 100 100 100 4.1-5.4 251/1.8=95, 250/2.9=94...(15) H ASN 18 + HG3 LYS 17 OK 50 50 100 100 2.5-5.6 4.9=100 H GLY 54 + HG3 LYS 56 OK 21 90 25 92 5.9-9.2 5156/5066=51...(8) H ASN 18 - HG3 LYS 65 far 0 79 0 - 9.0-13.6 H LEU 34 - HG3 LYS 56 far 0 99 0 - 9.6-11.4 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 5.4-6.4 250/3.4=97, 4.6/2671=97...(13) H GLY 54 + HD3 LYS 56 OK 66 90 80 91 5.3-8.2 5158/5227=68...(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 2.6-2.9 4.0=100 H GLY 54 - HE3 LYS 56 poor 15 90 30 55 4.5-8.8 5158/6041=16...(10) H GLY 54 - HE2 LYS 56 far 0 90 0 - 5.2-8.7 ! H PHE 57 - HE2 LYS 56 far 0 100 0 - 6.2-7.9 H PHE 57 - HE3 LYS 56 far 0 100 0 - 6.5-7.6 H GLY 54 - HB3 PHE 57 far 0 71 0 - 8.7-10.0 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 2.6-2.9 256=100, 770/1.8=79...(17) H GLY 54 - HE3 LYS 56 poor 12 90 25 54 4.5-8.8 5158/6041=15...(10) H GLY 54 - HE2 LYS 56 far 0 90 0 - 5.2-8.7 H PHE 57 - HE2 LYS 56 far 0 100 0 - 6.2-7.9 ! H PHE 57 - HE3 LYS 56 far 0 100 0 - 6.5-7.6 H GLY 54 - HB3 PHE 57 far 0 75 0 - 8.7-10.0 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 2.1-2.2 258=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 3.1-3.5 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 4.0-4.3 4.7=100 H GLN 58 - HE2 LYS 56 far 0 84 0 - 7.9-10.1 H GLN 58 - HE3 LYS 56 far 0 89 0 - 8.4-10.4 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 2.5-2.6 264=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 3.6-3.8 265=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 2.2-2.3 266=100, 265/1.8=89...(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 4.2-4.5 267=100, 268/1.8=85...(10) Violated in 1 structures by 0.00 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 3.0-3.5 268=100, 266/2.9=83...(11) 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 2.3-3.2 272=100, 273/1.8=86...(15) H TYR 70 - HA2 GLY 59 far 11 71 15 - 4.1-5.0 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 2.1-2.9 273=100, 272/1.8=74...(13) H TYR 70 - HA3 GLY 59 far 0 71 0 - 5.5-6.5 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 2.2-2.6 275=100, 4013/2.1=60...(14) 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 2.1-3.2 276=91, 275/2.1=70...(13) 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 2.1-3.4 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 2.1-3.4 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 - 9.5-10.5 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 2.8-3.7 4.3=100 H ALA 69 - HB2 SER 62 far 0 100 0 - 8.6-10.6 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 2.5-4.5 4.3=100 H ALA 69 - HB3 SER 62 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 4019 from cnoeabs.peaks (8.29, 4.62, 51.74 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 64 + HA ASN 63 OK 100 100 100 100 2.2-2.6 3.6=100 H VAL 66 + HA ASN 63 OK 48 60 95 84 4.7-5.2 4.6/5452=31, 5413/4.4=25...(7) H GLU 37 - HA ASN 63 far 0 65 0 - 8.7-10.2 H ALA 60 - HA ASN 63 far 0 85 0 - 9.6-10.4 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 3 assignments used, quality = 1.00: * H LYS 64 + HB2 ASN 63 OK 100 100 100 100 2.0-4.2 4.4=100 H VAL 66 + HB2 ASN 63 OK 58 60 100 96 3.2-5.1 4.6/5411=46, 4.0/5397=44...(11) H ALA 60 - HB2 ASN 63 far 0 85 0 - 9.2-12.1 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 1.9-3.7 4.4=99, 286/1.8=82...(9) H VAL 66 + HB3 ASN 63 OK 58 60 100 96 2.5-4.9 4.0/6093=43, 4.6/5410=42...(13) 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 2.6-3.8 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 2 assignments used, quality = 1.00: * H LYS 65 + HB3 LYS 64 OK 100 100 100 100 2.2-3.6 292/1.8=97, 4.6=94...(6) H LYS 65 - HB3 ARG 45 far 0 62 0 - 9.2-12.8 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 4.0-5.1 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 - 5.3-5.5 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 2.1-2.7 302=100, 303/1.8=87...(13) H LYS 64 - HB2 LYS 65 far 3 60 5 - 4.6-5.2 H LYS 64 - HB2 GLU 37 far 0 29 0 - 5.9-9.1 H VAL 66 - HB2 GLU 37 far 0 60 0 - 9.7-12.6 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 2.5-3.8 303=100, 302/1.8=90...(14) H LYS 64 - HB3 LYS 65 far 0 60 0 - 5.7-6.5 H GLU 77 - HB3 GLN 55 far 0 91 0 - 9.4-11.4 Violated in 1 structures by 0.00 A. Peak 4034 from cnoeabs.peaks (8.26, 1.45, 25.33 ppm; 5.73 A): 2 out of 3 assignments used, quality = 1.00: * H VAL 66 + HG2 LYS 65 OK 100 100 100 100 3.5-5.0 304=100, 302/3.0=100...(11) H LYS 64 + HG2 LYS 65 OK 45 60 85 89 4.5-7.2 4.6/2937=78, 4035/1.8=27...(7) H GLU 22 - HG2 LYS 65 far 0 60 0 - 9.7-14.1 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 3 assignments used, quality = 1.00: * H VAL 66 + HG3 LYS 65 OK 100 100 100 100 2.4-4.7 305=100, 302/3.0=96...(12) H LYS 64 + HG3 LYS 65 OK 41 60 85 80 4.4-6.9 4.6/816=66, 4034/1.8=20...(7) H GLU 22 - HG3 LYS 65 far 0 60 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 4037 from cnoeabs.peaks (8.26, 1.58, 28.78 ppm; 6.10 A): 3 out of 15 assignments used, quality = 1.00: * H VAL 66 + HD3 LYS 65 OK 100 100 100 100 3.3-6.2 302/3.5=100, 303/3.5=99...(11) H VAL 66 + HD2 LYS 65 OK 100 100 100 100 3.9-6.1 302/3.5=100, 303/3.5=99...(11) H LYS 64 + HD3 LYS 65 OK 27 60 60 76 4.5-8.4 4.6/818=49, 4035/2.8=26...(5) H LYS 64 - HD2 LYS 65 poor 15 60 35 72 3.4-7.5 4.6/2967=39, 4035/2.8=26...(5) H ASP 88 - HD2 LYS 14 far 10 95 10 - 6.4-26.1 H ASP 88 - HD3 LYS 14 far 5 95 5 - 5.6-24.3 H ALA 86 - HD3 LYS 14 lone 1 95 40 3 4.1-22.0 H GLY 16 - HD2 LYS 14 lone 1 62 45 4 4.8-8.7 H GLY 16 - HD3 LYS 14 lone 1 63 40 4 4.3-9.2 H ALA 86 - HD2 LYS 14 lone 1 95 25 3 4.1-22.3 H GLU 77 - HD3 LYS 14 far 0 100 0 - 7.9-26.5 H GLU 77 - HD2 LYS 14 far 0 100 0 - 8.8-25.6 H GLU 22 - HD2 LYS 14 far 0 60 0 - 9.3-18.6 H GLU 22 - HD3 LYS 14 far 0 60 0 - 9.4-19.2 H GLU 22 - HD3 LYS 65 far 0 60 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 4039 from cnoeabs.peaks (8.26, 2.88, 41.78 ppm; 5.58 A): 2 out of 17 assignments used, quality = 0.91: * H VAL 66 + HE3 LYS 65 OK 70 100 70 100 4.6-7.2 304/3.8=82, 305/3.8=81...(10) H VAL 66 + HE2 LYS 65 OK 70 100 70 100 4.9-6.8 304/3.8=82, 305/3.8=81...(9) H LYS 64 - HE3 LYS 65 poor 19 60 50 63 4.8-8.2 4.6/2977=34, 4035/3.8=20...(6) H LYS 64 - HE2 LYS 65 poor 13 59 35 63 4.8-8.5 4.6/2977=34, 4035/3.8=20...(5) H ALA 86 - HE2 LYS 14 far 8 56 15 - 5.5-23.7 H GLY 16 - HE2 LYS 14 poor 6 32 20 - 5.4-9.5 H ALA 86 - HE3 LYS 14 far 6 63 10 - 5.0-22.6 H ASP 88 - HE3 LYS 14 far 6 63 10 - 5.1-26.5 H GLU 22 - HE3 LYS 17 far 4 29 15 - 5.5-8.9 H GLY 16 - HE3 LYS 14 far 4 37 10 - 5.5-10.0 H ASP 88 - HE2 LYS 14 far 3 56 5 - 4.3-25.3 H GLY 16 - HE3 LYS 17 far 2 31 5 - 5.6-9.6 H GLU 77 - HE2 LYS 14 far 0 63 0 - 8.3-26.2 H GLU 77 - HE3 LYS 14 far 0 71 0 - 8.5-27.0 H GLU 22 - HE3 LYS 14 far 0 35 0 - 8.9-20.5 H GLU 22 - HE2 LYS 65 far 0 59 0 - 9.0-15.0 H GLU 22 - HE2 LYS 14 far 0 31 0 - 9.2-19.9 Violated in 5 structures by 0.10 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 3.5-3.6 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 2.2-2.5 312=97, 998/823=62...(15) H ALA 67 - HB2 LYS 44 far 0 38 0 - 7.4-12.6 H ALA 67 - HB3 GLU 37 far 0 78 0 - 8.0-10.0 H ALA 67 - HB2 GLU 37 far 0 59 0 - 8.1-10.8 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 3.5-3.8 313=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 3.2-3.6 314=78, 4041/2.1=72...(16) Violated in 3 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 3.5-3.6 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 = 1.00: * H LYS 68 + QB ALA 67 OK 100 100 100 100 2.3-2.7 3.7=85, 315/828=63...(12) 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 - 8.3-9.0 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...(13) H ASN 63 - HB2 LYS 68 far 0 100 0 - 7.3-8.1 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 3.0-3.6 321=100, 320/1.8=92...(12) H ASN 63 - HB3 LYS 68 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 4049 from cnoeabs.peaks (7.52, 1.37, 25.66 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: * H ALA 69 + HG2 LYS 68 OK 100 100 100 100 4.9-5.2 320/2.9=91, 321/2.9=90...(12) H ASN 63 - HG2 LYS 68 far 0 100 0 - 8.2-10.5 Violated in 19 structures by 0.16 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 4.8-5.2 320/2.9=95, 321/2.9=94...(12) H ASN 63 - HG3 LYS 68 far 0 100 0 - 8.1-9.9 Violated in 2 structures by 0.00 A. Peak 4051 from cnoeabs.peaks (7.52, 1.23, 28.78 ppm; 5.86 A): 2 out of 4 assignments used, quality = 1.00: H ALA 69 + HD3 LYS 68 OK 100 100 100 100 5.4-5.7 320/3.5=97, 1000/835=97...(11) * H ALA 69 + HD2 LYS 68 OK 100 100 100 100 6.5-6.7 320/3.5=97, 321/3.5=96...(11) H ASN 63 - HD3 LYS 68 far 0 100 0 - 8.4-9.4 H ASN 63 - HD2 LYS 68 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4052 from cnoeabs.peaks (7.52, 1.23, 28.78 ppm; 5.86 A): 2 out of 4 assignments used, quality = 1.00: * H ALA 69 + HD3 LYS 68 OK 100 100 100 100 5.4-5.7 320/3.5=97, 1000/836=97...(10) H ALA 69 + HD2 LYS 68 OK 100 100 100 100 6.5-6.7 320/3.5=97, 321/3.5=96...(11) H ASN 63 - HD3 LYS 68 far 0 100 0 - 8.4-9.4 H ASN 63 - HD2 LYS 68 far 0 100 0 - 9.8-10.9 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 95 95 100 100 3.1-3.7 1070=95, 2.9/4201=79...(11) H ALA 60 - HA ALA 69 far 0 71 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 4056 from cnoeabs.peaks (8.33, 1.38, 17.66 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * H TYR 70 + QB ALA 69 OK 100 100 100 100 2.5-2.7 330=100, 328/841=66...(14) H ALA 72 + QB ALA 69 OK 23 95 25 98 4.3-4.8 1070/2.1=55...(15) H ALA 60 - QB ALA 69 far 0 71 0 - 5.9-7.4 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 3.4-3.6 3.6=100 H ALA 89 - HA TYR 70 far 4 83 5 - 4.1-35.0 H MET 11 - HA TYR 70 far 0 68 0 - 6.5-16.0 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 2.6-3.3 333=100, 334/1.8=87...(18) H ALA 89 - HB2 TYR 70 far 0 83 0 - 5.7-37.7 H MET 11 - HB2 TYR 70 far 0 68 0 - 6.8-16.2 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 3.3-3.8 334=100, 333/1.8=87...(16) H ALA 89 - HB3 TYR 70 far 4 83 5 - 4.3-36.8 H MET 11 - HB3 TYR 70 far 0 68 0 - 7.6-17.6 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 3.4-3.6 3.6=100 H TYR 70 - HA ALA 71 far 0 95 0 - 5.1-5.4 H ASN 90 - HA ALA 71 far 0 60 0 - 9.1-34.8 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 2.5-3.1 3.7=64, 337/850=57...(16) H TYR 70 - QB ALA 71 far 0 95 0 - 4.2-4.4 H ASN 90 - QB ALA 71 far 0 60 0 - 9.2-30.1 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 2.6-2.9 342=100, 1004/2.9=60...(13) H GLY 29 - QB ALA 72 far 0 97 0 - 9.4-10.5 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 - 8.7-9.6 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 3.2-4.3 346/1.8=86, 4.4=68...(9) Violated in 4 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 2.4-3.7 346=100, 4067/1.8=79...(9) 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 2.0-4.6 347=100, 346/3185=91...(9) H ALA 74 - HG LEU 87 far 0 98 0 - 6.1-24.6 H ALA 74 - HG LEU 85 far 0 93 0 - 7.3-20.2 H ALA 74 - HG LEU 23 far 0 98 0 - 8.2-9.0 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 1.8-4.5 348=100, 347/2.1=90...(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 3.2-4.8 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 3.4-3.5 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 2.7-3.0 352=100, 350/3206=58...(24) 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 2.5-2.9 3.6=87, 1007/866=65...(16) 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 4 assignments used, quality = 1.00: * H GLU 77 + HB2 LEU 76 OK 100 100 100 100 2.5-2.6 359/1.8=82, 4.6=71...(12) H ALA 86 - HB2 LEU 76 far 0 95 0 - 7.6-17.9 H GLY 16 - HB2 LEU 76 far 0 65 0 - 9.6-16.2 H ASP 88 - HB2 LEU 76 far 0 95 0 - 9.6-22.7 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 3.3-3.6 359=100, 4077/1.8=85...(10) H ALA 86 - HB3 LEU 76 far 0 95 0 - 7.8-17.4 H GLY 16 - HB3 LEU 76 far 0 65 0 - 9.7-16.4 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 4.2-4.6 360=100, 4080/2.1=97...(11) H ALA 86 - HG LEU 76 far 0 95 0 - 9.4-19.6 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 4.1-4.5 360/2.1=77, 362/2.1=73...(11) H ALA 86 - QD1 LEU 76 far 0 95 0 - 6.5-17.0 H GLY 16 - QD1 LEU 76 far 0 65 0 - 7.0-11.8 H ASP 88 - QD1 LEU 76 far 0 95 0 - 8.6-19.3 Violated in 7 structures by 0.01 A. Peak 4081 from cnoeabs.peaks (8.26, 0.71, 23.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * H GLU 77 + QD2 LEU 76 OK 100 100 100 100 4.6-4.8 362=100, 360/2.1=83...(8) H ALA 86 - QD2 LEU 76 far 0 95 0 - 7.9-16.1 H GLY 16 - QD2 LEU 76 far 0 65 0 - 8.9-13.1 Violated in 18 structures by 0.06 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 3.4-3.5 3.6=100 QD PHE 80 - HA GLU 77 far 0 100 0 - 5.3-5.7 QE PHE 57 - HA GLU 77 far 0 95 0 - 7.3-8.2 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 3.1-3.8 365=100, 4084/1.8=74...(7) QE PHE 57 - HB2 GLU 77 far 0 95 0 - 6.3-7.9 QD PHE 80 - HB3 GLU 22 far 0 85 0 - 6.6-9.0 QD PHE 80 - HB2 GLU 77 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 4084 from cnoeabs.peaks (7.20, 2.07, 29.43 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 78 + HB3 GLU 77 OK 100 100 100 100 4.2-4.3 4.1=97, 365/1.8=94...(7) QD PHE 80 - HB3 GLU 77 far 0 100 0 - 6.9-7.4 QE PHE 57 - HB3 GLU 77 far 0 95 0 - 7.5-8.7 QD PHE 80 - HB3 GLU 25 far 0 61 0 - 7.9-9.8 Violated in 20 structures by 0.20 A. Peak 4085 from cnoeabs.peaks (7.20, 2.22, 36.55 ppm; 4.52 A): 2 out of 4 assignments used, quality = 1.00: * H LYS 78 + HG2 GLU 77 OK 100 100 100 100 2.1-3.4 365/3277=86, 367=84...(12) QE PHE 57 + HG2 GLU 77 OK 30 95 65 48 4.9-6.3 4665/5805=24...(4) QD PHE 80 - HG2 GLU 77 far 0 100 0 - 6.7-7.0 QD PHE 80 - HG2 GLU 25 far 0 60 0 - 7.4-10.5 Violated in 0 structures by 0.00 A. Peak 4086 from cnoeabs.peaks (7.20, 2.46, 36.55 ppm; 4.79 A): 1 out of 4 assignments used, quality = 1.00: * H LYS 78 + HG3 GLU 77 OK 100 100 100 100 3.8-4.2 4.9=92, 365/3.0=91...(11) QE PHE 57 - HG3 GLU 77 far 0 95 0 - 6.5-7.7 QD PHE 80 - HG3 GLU 77 far 0 100 0 - 6.5-7.5 QD PHE 80 - HG3 GLU 25 far 0 52 0 - 7.0-10.6 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 2 assignments used, quality = 1.00: * H LEU 79 + HA LYS 78 OK 100 100 100 100 3.6-3.6 3.6=100 H LEU 87 - HA LYS 78 far 0 100 0 - 8.4-20.6 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 2.3-3.5 371=100, 372/1.8=94...(16) H LYS 56 - HB2 LYS 78 far 0 98 0 - 8.5-9.6 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 3 assignments used, quality = 1.00: * H LEU 79 + HB3 LYS 78 OK 100 100 100 100 2.0-3.8 372=100, 371/1.8=84...(16) H LYS 56 - HB3 LYS 78 far 0 98 0 - 8.1-9.6 H LEU 87 - HB3 LYS 78 far 0 100 0 - 9.7-22.5 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 3 assignments used, quality = 1.00: * H LEU 79 + HG2 LYS 78 OK 100 100 100 100 2.4-4.8 373=100, 372/2.8=95...(15) H LYS 56 - HG2 LYS 78 far 0 98 0 - 7.4-10.1 H LEU 87 - HG2 LYS 78 far 0 100 0 - 10.0-21.3 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 3 assignments used, quality = 1.00: * H LEU 79 + HG3 LYS 78 OK 100 100 100 100 2.7-4.5 372/2.8=93, 373/1.8=89...(15) H LYS 56 - HG3 LYS 78 far 0 98 0 - 7.0-9.8 H LEU 87 - HG3 LYS 78 far 0 100 0 - 8.4-22.6 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 3 assignments used, quality = 1.00: * H LEU 79 + HD2 LYS 78 OK 100 100 100 100 2.8-4.8 375=100, 372/3340=100...(14) H LYS 56 - HD2 LYS 78 far 0 98 0 - 7.1-10.8 H LEU 87 - HD2 LYS 78 far 0 100 0 - 9.0-20.8 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 3 assignments used, quality = 1.00: * H LEU 79 + HD3 LYS 78 OK 100 100 100 100 3.8-5.0 376=100, 375/1.8=100...(14) H LEU 87 - HD3 LYS 78 far 0 100 0 - 7.4-22.1 H LYS 56 - HD3 LYS 78 far 0 98 0 - 8.1-10.1 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 2.5-2.8 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 3.5-4.0 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 = 0.98: * H PHE 80 + HG LEU 79 OK 95 100 95 100 3.9-5.0 379/894=76, 385/2.1=70...(12) H LEU 12 + HG LEU 12 OK 67 67 100 100 2.0-4.1 525=95, 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 2 assignments used, quality = 1.00: * H PHE 80 + QD1 LEU 79 OK 100 100 100 100 4.5-4.8 385/2.1=92, 379/895=92...(11) HD21 ASN 24 - QD1 LEU 79 far 0 99 0 - 8.9-11.9 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 3.9-4.5 385=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 2.7-5.2 391=100, 390/2.3=97...(10) H LEU 76 - HD2 PRO 81 far 0 100 0 - 7.8-9.1 Violated in 1 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 2.7-5.3 390/2.3=100, 386/3.6=100...(10) H LEU 76 - HD3 PRO 81 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 4104 from cnoeabs.peaks (8.54, 4.41, 63.40 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: * H ASP 82 + HA PRO 81 OK 100 100 100 100 2.8-3.5 386=100, 388/2.3=46...(10) H LEU 76 - HA PRO 81 far 0 100 0 - 7.5-8.0 Violated in 11 structures by 0.24 A. Peak 4105 from cnoeabs.peaks (8.54, 2.29, 31.47 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: * H ASP 82 + HB2 PRO 81 OK 100 100 100 100 1.6-4.4 3.9=100 H GLY 61 - HG2 MET 11 far 0 68 0 - 6.8-18.5 H LEU 76 - HB2 PRO 81 far 0 100 0 - 8.5-10.3 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 1.7-3.7 3.9=100 H LEU 76 - HB3 PRO 81 far 0 100 0 - 8.6-10.5 H GLY 61 - HB2 GLN 58 far 0 89 0 - 9.9-10.5 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 2 assignments used, quality = 1.00: * H ASP 82 + HG2 PRO 81 OK 100 100 100 100 2.4-4.4 389=100, 390/1.8=97...(9) H LEU 76 - HG2 PRO 81 far 0 100 0 - 9.7-10.6 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 2.8-4.4 390=100, 389/1.8=100...(8) H ASP 82 - HG3 PRO 84 far 0 60 0 - 8.9-9.7 H LEU 76 - HG3 PRO 81 far 0 100 0 - 9.9-10.6 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 = 1.00: * H THR 83 + HA ASP 82 OK 100 100 100 100 2.2-3.5 394=100, 393/3.0=49...(7) H GLU 51 - HA GLU 33 far 0 86 0 - 7.1-7.8 Violated in 11 structures by 0.06 A. Peak 4110 from cnoeabs.peaks (8.07, 2.69, 40.82 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * H THR 83 + HB2 ASP 82 OK 100 100 100 100 3.2-3.8 395=100, 396/1.8=85...(4) H MET 11 - HB2 ASP 88 far 2 42 5 - 5.1-38.2 H THR 83 - HB2 ASP 88 far 0 78 0 - 5.9-18.7 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 3 assignments used, quality = 1.00: * H THR 83 + HB3 ASP 82 OK 100 100 100 100 3.2-4.3 396=100, 395/1.8=90...(5) H MET 11 - HB3 ASP 88 far 0 55 0 - 6.4-36.8 H THR 83 - HB3 ASP 88 far 0 94 0 - 6.8-17.5 Violated in 5 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 2.2-2.7 397=100, 4116/2.3=41...(8) Violated in 0 structures by 0.00 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 poor 10 50 20 - 4.8-14.9 H ALA 60 - HG3 MET 11 far 0 86 0 - 7.4-20.4 H GLY 16 - HG3 MET 11 far 0 69 0 - 7.5-14.2 H LYS 64 - HG3 MET 11 far 0 71 0 - 9.0-16.5 H GLY 16 - HB2 PRO 84 far 0 87 0 - 9.5-24.8 Violated in 0 structures by 0.00 A. Peak 4116 from cnoeabs.peaks (8.31, 1.85, 31.39 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: * H LEU 85 + HB3 PRO 84 OK 99 100 100 99 1.9-4.1 397/2.3=88, 399=78...(6) H GLY 16 - HB3 PRO 84 far 0 87 0 - 9.7-25.8 Violated in 5 structures by 0.05 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 - 8.3-25.0 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 3.8-5.0 4116/2.3=99, 397/3.8=96...(6) H LEU 85 - HG3 PRO 81 far 6 60 10 - 3.8-13.8 H GLY 16 - HG3 PRO 84 far 0 87 0 - 8.4-25.8 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 5 assignments used, quality = 1.00: * H ALA 86 + HA LEU 85 OK 100 100 100 100 2.1-2.8 405=100, 406/3.0=32...(10) H ASP 88 + HA LEU 87 OK 79 82 100 96 2.2-3.3 415=85, 414/2.9=33...(8) H ALA 86 - HA LEU 87 far 0 82 0 - 4.2-5.3 H ASP 88 - HA LEU 85 far 0 100 0 - 5.3-8.8 H GLU 77 - HA LEU 85 far 0 95 0 - 6.7-15.8 Violated in 0 structures by 0.00 A. Peak 4120 from cnoeabs.peaks (8.25, 1.51, 42.21 ppm; 4.50 A): 3 out of 6 assignments used, quality = 1.00: * H ALA 86 + HB2 LEU 85 OK 100 100 100 100 1.9-4.4 4.3=100 H ASP 88 + HB3 LEU 87 OK 84 84 100 100 3.8-4.2 4.2=100 H ALA 86 + HB3 LEU 87 OK 30 84 40 90 4.0-7.0 1014/3.9=60, 410/3.1=28...(7) H ASP 88 - HB2 LEU 85 far 15 100 15 - 3.4-8.0 H GLU 77 - HB2 LEU 85 far 9 95 10 - 4.7-16.9 H GLU 77 - HB3 LEU 87 far 0 75 0 - 8.9-22.6 Violated in 0 structures by 0.00 A. Peak 4121 from cnoeabs.peaks (8.25, 1.59, 42.21 ppm; 4.28 A): 3 out of 6 assignments used, quality = 1.00: * H ALA 86 + HB3 LEU 85 OK 100 100 100 100 1.9-4.5 4.3=100 H ASP 88 + HB2 LEU 87 OK 98 98 100 100 3.6-4.5 4.2=100 H ALA 86 + HB2 LEU 87 OK 48 98 55 89 3.2-7.1 1014/3.9=55, 410/3.1=25...(8) H ASP 88 - HB3 LEU 85 far 5 100 5 - 5.1-9.4 H GLU 77 - HB3 LEU 85 far 5 95 5 - 4.7-16.3 H GLU 77 - HB2 LEU 87 far 0 91 0 - 7.7-22.4 Violated in 0 structures by 0.00 A. Peak 4122 from cnoeabs.peaks (8.25, 1.60, 26.77 ppm; 4.56 A): 3 out of 13 assignments used, quality = 1.00: * H ALA 86 + HG LEU 85 OK 95 100 95 100 3.4-5.5 405/3.7=84, 406/3.0=77...(11) H ASP 88 + HG LEU 87 OK 80 100 80 100 4.6-5.9 4.9=82, 415/3.7=80...(7) H ALA 86 + HG LEU 87 OK 59 100 65 91 2.7-8.0 1014/3640=49, 410/2.1=34...(8) H GLU 77 - HG LEU 85 far 9 95 10 - 5.2-16.3 H ASP 88 - HG LEU 85 far 5 100 5 - 4.9-9.3 H GLU 77 - HG LEU 73 far 0 84 0 - 5.8-7.3 H GLU 22 - HG LEU 23 far 0 87 0 - 6.6-7.4 H GLU 22 - HG LEU 73 far 0 77 0 - 6.9-10.5 H ALA 86 - HG LEU 73 far 0 93 0 - 7.5-23.6 H ASP 88 - HG LEU 73 far 0 93 0 - 7.6-28.3 H GLU 77 - HG LEU 87 far 0 93 0 - 7.9-20.2 H GLU 77 - HG LEU 23 far 0 93 0 - 8.3-8.9 H VAL 66 - HG LEU 73 far 0 85 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 4123 from cnoeabs.peaks (8.25, 0.89, 24.73 ppm; 4.46 A): 3 out of 9 assignments used, quality = 1.00: * H ALA 86 + QD1 LEU 85 OK 100 100 100 100 3.4-5.0 405/4.0=76, 406/3.1=73...(10) H ALA 86 + QD1 LEU 87 OK 60 100 65 92 3.5-6.8 1014/4.7=49, 409=35...(10) H ASP 88 + QD1 LEU 87 OK 50 100 50 100 3.7-5.5 4.8=79, 417/3.1=73...(7) H GLU 77 - QD1 LEU 85 poor 19 95 20 - 4.7-14.0 H ASP 88 - QD1 LEU 85 far 0 100 0 - 5.4-9.0 H GLU 77 - QD1 LEU 87 far 0 94 0 - 5.4-17.6 H GLU 22 - QD1 LEU 87 far 0 88 0 - 7.0-20.8 H VAL 66 - QD1 LEU 87 far 0 95 0 - 8.9-28.3 H GLU 22 - QD1 LEU 85 far 0 89 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 4124 from cnoeabs.peaks (8.25, 0.84, 23.25 ppm; 4.30 A): 3 out of 9 assignments used, quality = 1.00: H ASP 88 + QD2 LEU 87 OK 93 94 100 100 2.1-5.0 4.8=70, 417/3.1=69...(8) * H ALA 86 + QD2 LEU 85 OK 85 100 85 100 2.4-5.4 405/4.0=72, 406/3.1=69...(10) H ALA 86 + QD2 LEU 87 OK 74 94 85 93 1.8-6.0 2.9/5963=49, 1014/4.7=45...(10) H ASP 88 - QD2 LEU 85 far 15 100 15 - 4.1-8.6 H GLU 77 - QD2 LEU 85 far 14 95 15 - 2.4-14.9 H GLU 77 - QD2 LEU 87 far 0 85 0 - 5.9-16.2 H GLU 22 - QD2 LEU 85 far 0 89 0 - 9.0-21.8 H GLU 22 - QD2 LEU 87 far 0 79 0 - 9.3-19.3 H VAL 66 - QD2 LEU 87 far 0 87 0 - 9.8-27.5 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 1 assignment used, quality = 1.00: * H LEU 87 + HA ALA 86 OK 100 100 100 100 2.1-3.0 412=100, 413/2.1=53...(6) 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 5 assignments used, quality = 1.00: * H LEU 87 + QB ALA 86 OK 100 100 100 100 1.9-3.7 3.7=100 H LEU 87 - QB ALA 89 far 8 84 10 - 4.7-7.8 H LEU 79 - QB ALA 89 far 0 83 0 - 9.8-21.1 HE21 GLN 58 - QB ALA 89 far 0 59 0 - 9.8-33.2 H LEU 79 - QB ALA 86 far 0 100 0 - 10.0-15.5 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 5 assignments used, quality = 0.99: * H ASP 88 + HA LEU 87 OK 97 100 100 97 2.2-3.3 415=87, 414/2.9=31...(8) H ALA 86 + HA LEU 85 OK 80 82 100 97 2.1-2.8 405=90, 406/3.0=30...(10) H ALA 86 - HA LEU 87 far 0 100 0 - 4.2-5.3 H ASP 88 - HA LEU 85 far 0 82 0 - 5.3-8.8 H GLU 77 - HA LEU 85 far 0 73 0 - 6.7-15.8 Violated in 0 structures by 0.00 A. Peak 4128 from cnoeabs.peaks (8.25, 1.60, 42.16 ppm; 4.14 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 88 + HB2 LEU 87 OK 100 100 100 100 3.6-4.5 4.2=95, 417/1.8=85...(9) H ALA 86 + HB3 LEU 85 OK 98 98 100 100 1.9-4.5 4.3=93, 405/3.0=86...(12) H ALA 86 + HB2 LEU 87 OK 43 100 50 87 3.2-7.1 1014/3.9=51, 410/3.1=24...(8) H GLU 77 - HB3 LEU 85 far 5 91 5 - 4.7-16.3 H ASP 88 - HB3 LEU 85 far 0 98 0 - 5.1-9.4 H GLU 77 - HB2 LEU 87 far 0 95 0 - 7.7-22.4 Violated in 0 structures by 0.00 A. Peak 4129 from cnoeabs.peaks (8.25, 1.53, 42.16 ppm; 4.28 A): 3 out of 6 assignments used, quality = 1.00: * H ASP 88 + HB3 LEU 87 OK 100 100 100 100 3.8-4.2 4.2=100 H ALA 86 + HB2 LEU 85 OK 84 84 100 100 1.9-4.4 4.3=100 H ALA 86 + HB3 LEU 87 OK 30 100 35 87 4.0-7.0 1014/3.9=55, 410/3.1=25...(7) H ASP 88 - HB2 LEU 85 far 13 84 15 - 3.4-8.0 H GLU 77 - HB2 LEU 85 far 7 75 10 - 4.7-16.9 H GLU 77 - HB3 LEU 87 far 0 95 0 - 8.9-22.6 Violated in 0 structures by 0.00 A. Peak 4130 from cnoeabs.peaks (8.25, 1.61, 26.77 ppm; 4.56 A): 3 out of 13 assignments used, quality = 1.00: H ALA 86 + HG LEU 85 OK 94 100 95 100 3.4-5.5 405/3.7=84, 406/3.0=77...(11) * H ASP 88 + HG LEU 87 OK 80 100 80 100 4.6-5.9 4.9=82, 415/3.7=80...(7) H ALA 86 + HG LEU 87 OK 59 100 65 91 2.7-8.0 1014/3640=49, 410/2.1=34...(8) H GLU 77 - HG LEU 85 far 9 93 10 - 5.2-16.3 H ASP 88 - HG LEU 85 far 5 100 5 - 4.9-9.3 H GLU 77 - HG LEU 73 far 0 90 0 - 5.8-7.3 H GLU 22 - HG LEU 23 far 0 89 0 - 6.6-7.4 H GLU 22 - HG LEU 73 far 0 84 0 - 6.9-10.5 H ALA 86 - HG LEU 73 far 0 98 0 - 7.5-23.6 H ASP 88 - HG LEU 73 far 0 98 0 - 7.6-28.3 H GLU 77 - HG LEU 87 far 0 95 0 - 7.9-20.2 H GLU 77 - HG LEU 23 far 0 94 0 - 8.3-8.9 H VAL 66 - HG LEU 73 far 0 91 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 4131 from cnoeabs.peaks (8.25, 0.89, 24.73 ppm; 4.31 A): 3 out of 9 assignments used, quality = 1.00: H ALA 86 + QD1 LEU 85 OK 99 100 100 99 3.4-5.0 405/4.0=73, 406/3.1=69...(10) H ALA 86 + QD1 LEU 87 OK 58 100 65 90 3.5-6.8 1014/4.7=46, 409=31...(10) * H ASP 88 + QD1 LEU 87 OK 25 100 25 100 3.7-5.5 4.8=71, 417/3.1=69...(7) H GLU 77 - QD1 LEU 85 poor 19 94 20 - 4.7-14.0 H ASP 88 - QD1 LEU 85 far 0 100 0 - 5.4-9.0 H GLU 77 - QD1 LEU 87 far 0 95 0 - 5.4-17.6 H GLU 22 - QD1 LEU 87 far 0 89 0 - 7.0-20.8 H VAL 66 - QD1 LEU 87 far 0 96 0 - 8.9-28.3 H GLU 22 - QD1 LEU 85 far 0 88 0 - 9.9-19.7 Violated in 0 structures by 0.00 A. Peak 4132 from cnoeabs.peaks (8.25, 0.84, 23.40 ppm; 4.31 A): 3 out of 9 assignments used, quality = 1.00: * H ASP 88 + QD2 LEU 87 OK 100 100 100 100 2.1-5.0 4.8=71, 417/3.1=69...(8) H ALA 86 + QD2 LEU 85 OK 79 94 85 100 2.4-5.4 405/4.0=73, 406/3.1=69...(10) H ALA 86 + QD2 LEU 87 OK 79 100 85 93 1.8-6.0 2.9/5963=50, 1014/4.7=46...(10) H ASP 88 - QD2 LEU 85 far 14 94 15 - 4.1-8.6 H GLU 77 - QD2 LEU 85 far 13 85 15 - 2.4-14.9 H GLU 77 - QD2 LEU 87 far 0 95 0 - 5.9-16.2 H GLU 22 - QD2 LEU 85 far 0 79 0 - 9.0-21.8 H GLU 22 - QD2 LEU 87 far 0 89 0 - 9.3-19.3 H VAL 66 - QD2 LEU 87 far 0 96 0 - 9.8-27.5 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 3 assignments used, quality = 1.00: * H ALA 89 + HA ASP 88 OK 100 100 100 100 2.1-3.2 3.6=100 H MET 11 - HA ASP 88 far 0 99 0 - 5.1-37.5 H ALA 71 - HA ASP 88 far 0 83 0 - 8.2-34.1 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 4 assignments used, quality = 1.00: * H ALA 89 + HB2 ASP 88 OK 100 100 100 100 1.9-4.5 4.4=100 H MET 11 - HB2 ASP 88 far 5 99 5 - 5.1-38.2 H ALA 71 - HB2 ASP 88 far 0 83 0 - 7.9-35.3 H ALA 89 - HB2 ASP 82 far 0 78 0 - 9.5-23.0 Violated in 6 structures by 0.02 A. Peak 4135 from cnoeabs.peaks (8.11, 2.58, 40.95 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.99: * H ALA 89 + HB3 ASP 88 OK 99 100 100 99 2.8-4.4 4.4=92, 422/3.0=80, 4.6/931=51 H MET 11 - HB3 ASP 88 far 0 99 0 - 6.4-36.8 H ALA 71 - HB3 ASP 88 far 0 83 0 - 8.7-33.9 H ALA 89 - HB3 ASP 82 far 0 94 0 - 9.4-23.4 Violated in 3 structures by 0.01 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 ALA 72 - HA ALA 89 far 0 60 0 - 9.5-32.5 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 4 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 0 84 0 - 5.2-11.9 H ALA 72 - QB ALA 89 far 0 60 0 - 6.1-29.0 H ALA 72 - QB ALA 86 far 0 44 0 - 9.6-23.1 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 2.2-4.4 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 - 6.8-8.1 H ASN 24 - HB2 ASN 18 far 0 37 0 - 7.6-9.6 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 1 assignment used, quality = 1.00: * H LYS 91 + HB3 ASN 90 OK 100 100 100 100 2.0-4.4 4.6=100 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 4.1-4.8 1020=100, 59/3.5=99...(8) HD22 ASN 18 + HA PRO 19 OK 70 100 75 93 4.8-7.5 6065/3.5=73...(7) 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 2 assignments used, quality = 1.00: * H GLU 22 + HA PRO 19 OK 100 100 100 100 3.0-3.8 1024=100, 581/4146=69...(10) H ALA 86 - HA PRO 19 far 0 89 0 - 9.0-23.0 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 = 0.93: * HB2 GLU 22 + HA PRO 19 OK 75 100 75 100 3.6-4.6 4144=79, 1.8/4146=67...(9) HG3 PRO 19 + HA PRO 19 OK 71 71 100 100 3.9-4.0 3.8=81, 2.3/1456=79...(7) Violated in 15 structures by 0.09 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 3.6-4.6 4146/1.8=77, 1024/580=56...(9) HA3 GLY 16 - HB2 GLU 22 far 0 92 0 - 6.4-10.9 HA GLU 25 - HB2 GLU 22 far 0 92 0 - 7.0-8.1 HA ALA 72 - HB2 GLU 22 far 0 68 0 - 8.3-10.3 Violated in 17 structures by 0.41 A. Peak 4145 from cnoeabs.peaks (1.94, 3.99, 64.88 ppm; 3.19 A): 2 out of 4 assignments used, quality = 1.00: * HB3 GLU 22 + HA PRO 19 OK 98 100 100 98 2.1-4.0 4146=59, 1.8/4144=50...(9) HG2 PRO 19 + HA PRO 19 OK 87 89 100 98 3.9-4.0 2.3/1456=67, 2.3/1444=58...(10) HB2 LEU 76 - HA PRO 19 far 0 100 0 - 5.1-6.8 HB VAL 20 - HA PRO 19 far 0 100 0 - 5.6-5.8 Violated in 4 structures by 0.05 A. Peak 4146 from cnoeabs.peaks (3.99, 1.94, 29.30 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 19 + HB3 GLU 22 OK 100 100 100 100 2.1-4.0 4144/1.8=72, 1024/581=56...(9) HA3 GLY 16 - HB3 GLU 22 far 0 92 0 - 6.3-11.2 HA ALA 72 - HB3 GLU 22 far 0 68 0 - 6.7-9.6 HA GLU 25 - HB3 GLU 22 far 0 92 0 - 7.8-8.6 HA LEU 79 - HB2 GLU 77 far 0 66 0 - 7.8-8.2 HA ALA 72 - HB2 GLU 77 far 0 52 0 - 9.6-10.3 HA ALA 71 - HB2 GLU 77 far 0 63 0 - 9.7-10.7 Violated in 2 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 3.1-3.8 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 4.2-5.3 1022=98, 64/3.5=96...(9) H VAL 66 - HA VAL 20 far 0 60 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 4149 from cnoeabs.peaks (8.38, 3.38, 65.78 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * H LEU 23 + HA VAL 20 OK 100 100 100 100 3.8-4.4 1028=99, 586/4150=66...(13) Violated in 5 structures by 0.02 A. Peak 4150 from cnoeabs.peaks (2.02, 3.38, 65.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: * HB2 LEU 23 + HA VAL 20 OK 99 100 100 99 2.8-3.9 1.8/4152=61...(9) HE3 LYS 68 - HA VAL 20 far 0 60 0 - 4.8-5.6 Violated in 1 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 2.8-3.9 4150=100, 4152/1.8=95...(9) HA VAL 20 + HE3 LYS 68 OK 36 38 100 95 4.8-5.6 ~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; 4.36 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 23 + HA VAL 20 OK 100 100 100 100 3.9-5.1 1.8/4150=89, 587/4149=62...(8) HG3 LYS 65 - HA VAL 20 far 0 100 0 - 7.8-11.5 HG2 LYS 17 - HA VAL 20 far 0 81 0 - 7.8-11.9 HG3 LYS 17 - HA VAL 20 far 0 97 0 - 8.1-12.0 Violated in 8 structures by 0.07 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 3.9-5.1 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 4.1-4.8 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 4.3-5.1 1026=100, 960/3.6=93...(10) 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 3.4-3.8 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; 3.42 A): 1 out of 1 assignment used, quality = 0.98: * HB2 ASN 24 + HA MET 21 OK 98 100 100 98 3.4-3.8 1.8/4159=71, 4158=57...(12) Violated in 19 structures by 0.27 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 3.4-3.8 4157=100, 4159/1.8=91...(12) 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 8 assignments used, quality = 0.99: * HB3 ASN 24 + HA MET 21 OK 99 100 100 99 2.5-3.1 1.8/4157=72, 4160=61...(11) HB3 ASN 18 - HA MET 21 far 0 100 0 - 4.6-6.2 HB2 ASN 18 - HA MET 21 far 0 100 0 - 5.7-7.6 HE2 LYS 17 - HA MET 21 far 0 97 0 - 6.0-11.1 HE3 LYS 17 - HA MET 21 far 0 100 0 - 7.1-11.3 HE2 LYS 65 - HA MET 21 far 0 73 0 - 8.5-14.8 HB3 TYR 32 - HA MET 21 far 0 100 0 - 9.4-10.7 HE3 LYS 65 - HA MET 21 far 0 63 0 - 9.7-15.1 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 6 assignments used, quality = 1.00: * HA MET 21 + HB3 ASN 24 OK 100 100 100 100 2.5-3.1 4159=100, 4157/1.8=90...(11) HA MET 21 - HB3 ASN 18 far 13 90 15 - 4.6-6.2 HA MET 21 - HB2 ASN 18 far 0 90 0 - 5.7-7.6 HA ALA 74 - HB2 ASN 90 far 0 51 0 - 6.8-32.2 HB2 SER 62 - HB2 ASN 90 far 0 29 0 - 8.9-47.1 HB THR 83 - HB2 ASN 90 far 0 37 0 - 9.8-23.9 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 4.4-5.1 1038=100, 962/1033=89...(6) 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 4.0-4.7 1031=100, 77/72=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 3.2-3.9 1037=100, 599/4164=65...(8) 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 = 0.44: * HB2 GLU 25 + HA GLU 22 OK 44 100 45 98 4.1-5.2 4165=92, 599/1037=53...(5) HB2 LEU 23 - HA GLU 22 far 0 76 0 - 5.6-6.0 HB2 PRO 19 - HA GLU 22 far 0 95 0 - 6.9-8.0 HB3 PRO 19 - HA GLU 22 far 0 98 0 - 6.9-7.9 Violated in 20 structures by 0.94 A. Peak 4165 from cnoeabs.peaks (3.89, 1.99, 29.47 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.70: * HA GLU 22 + HB2 GLU 25 OK 70 100 70 100 4.1-5.2 4164=100, 1037/599=56...(5) Violated in 20 structures by 0.83 A. Peak 4166 from cnoeabs.peaks (2.10, 3.89, 59.27 ppm; 3.21 A): 3 out of 3 assignments used, quality = 0.99: * HB3 GLU 25 + HA GLU 22 OK 86 100 100 86 2.6-3.7 1.8/4164=55, 600/1037=41...(5) HG3 GLU 22 + HA GLU 22 OK 75 76 100 99 3.7-3.8 1.8/1567=57, 4.0=52...(17) HG2 GLU 22 + HA GLU 22 OK 62 63 100 98 2.9-3.8 1.8/1573=57, 4.0=52...(12) Violated in 0 structures by 0.00 A. Peak 4167 from cnoeabs.peaks (3.89, 2.10, 29.47 ppm; 3.86 A): 2 out of 3 assignments used, quality = 0.98: * HA GLU 22 + HB3 GLU 25 OK 95 100 100 95 2.6-3.7 4164/1.8=77, 1037/600=59...(6) HA GLU 77 + HB3 GLU 77 OK 46 46 100 100 2.2-2.3 3.0=100 HA LEU 73 - HB3 GLU 77 far 0 40 0 - 5.5-6.4 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 3.7-4.2 1035=100, 90/4526=73...(12) H ALA 75 + HA LEU 73 OK 79 79 100 100 4.0-4.3 1083=85, 1084/3.0=83...(13) H ALA 75 - HA LEU 23 far 0 100 0 - 7.3-8.0 H GLU 25 - HA LEU 73 far 0 80 0 - 9.5-10.7 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 = 1.00: * H VAL 66 + HA LYS 64 OK 100 100 100 100 4.8-5.1 300/3.6=77, 998/4170=70...(10) 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; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + HA LYS 64 OK 100 100 100 100 3.7-3.9 1046=86, 828/4172=68...(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 2.5-3.0 3.0=100 * QB ALA 67 + HA LYS 64 OK 95 100 100 95 2.6-2.9 4172=65, 828/4170=34...(13) HG2 LYS 68 - HA LYS 64 far 0 100 0 - 4.2-7.2 QB ALA 69 - HA LYS 64 far 0 93 0 - 7.1-7.6 HG2 LYS 44 - HA LYS 64 far 0 100 0 - 8.6-14.3 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 2.6-2.9 4171=49, 4170/828=47...(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 3.8-4.5 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; 4.99 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 67 + HA LYS 65 OK 100 100 100 100 4.5-4.9 1044=99, 998/3.6=89...(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 3.5-3.8 1050=100, 831/4177=62...(14) 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 5 assignments used, quality = 1.00: * HB2 LYS 68 + HA LYS 65 OK 99 100 100 99 2.4-3.2 4177=62, 831/1050=47...(14) HD2 LYS 65 + HA LYS 65 OK 53 71 75 100 2.3-4.8 2.8/2912=44, 4.6=42...(38) HD3 LYS 65 + HA LYS 65 OK 47 78 60 100 2.5-5.0 2.8/2912=44, 4.6=42...(38) HB2 LEU 12 - HA LYS 65 far 0 100 0 - 8.6-14.6 HG LEU 73 - HA LYS 65 far 0 90 0 - 9.7-11.6 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 2.4-3.2 4179/1.8=65, 1050/831=63...(14) 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 = 0.95: * HB3 LYS 68 + HA LYS 65 OK 88 100 90 98 3.7-4.7 1.8/4177=56, 4179=47...(12) HG3 LYS 65 + HA LYS 65 OK 60 60 100 100 2.2-3.7 3.7=82, 1.8/2911=46...(22) QB ALA 60 - HA LYS 65 far 0 89 0 - 9.0-10.3 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 3.7-4.7 4177/1.8=88, 1050/832=72...(12) Violated in 2 structures by 0.02 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 4.2-4.7 1056=100, 1000/1050=77...(12) H ASN 63 - HA LYS 65 far 0 100 0 - 6.4-7.5 Violated in 5 structures by 0.02 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 4.3-4.7 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 3.3-3.6 1055=100, 841/4183=75...(14) H ASN 63 - HA VAL 66 far 0 100 0 - 4.7-5.9 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 2.4-2.8 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 - 7.3-8.2 QB ALA 89 - HA VAL 66 far 0 60 0 - 7.4-33.9 HB3 LEU 12 - HA VAL 66 far 0 98 0 - 7.6-11.9 HB2 LYS 64 - HA VAL 66 far 0 76 0 - 7.6-8.5 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 2.4-2.8 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 3.9-4.4 1061=90, 330/4183=87...(7) H ALA 60 - HA VAL 66 far 0 71 0 - 6.9-8.6 H ALA 72 - HA VAL 66 far 0 95 0 - 7.4-8.0 Violated in 2 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 4.0-4.3 1053=100, 1000/3.6=82...(9) H ASN 63 + HA ALA 67 OK 95 100 95 100 4.7-5.7 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 3.4-3.6 1060=100, 844/4188=51...(10) H ALA 60 + HA ALA 67 OK 63 71 90 98 2.9-4.6 3.0/5487=49, 5353=45...(12) H ALA 72 - HA ALA 67 far 0 95 0 - 6.4-6.9 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 3 assignments used, quality = 1.00: * HB2 TYR 70 + HA ALA 67 OK 100 100 100 100 2.5-2.9 4189=84, 1.8/4190=69...(12) HD2 ARG 45 - HA ALA 67 far 0 57 0 - 6.6-10.6 HD3 ARG 45 - HA ALA 67 far 0 57 0 - 7.6-10.6 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 2.5-2.9 4188=100, 4190/1.8=76...(12) HD3 PRO 19 - HB2 TYR 70 far 0 98 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 4190 from cnoeabs.peaks (3.32, 3.80, 55.50 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: * HB3 TYR 70 + HA ALA 67 OK 100 100 100 100 4.1-4.6 4191=93, 1.8/4188=82...(13) Violated in 19 structures by 0.24 A. Peak 4191 from cnoeabs.peaks (3.80, 3.32, 37.49 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 67 + HB3 TYR 70 OK 100 100 100 100 4.1-4.6 4190=100, 4188/1.8=85...(13) HD3 PRO 19 - HB3 TYR 70 far 0 98 0 - 8.6-9.7 Violated in 18 structures by 0.14 A. Peak 4192 from cnoeabs.peaks (8.13, 3.80, 55.50 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: * H ALA 71 + HA ALA 67 OK 100 100 100 100 4.2-4.7 1066=100, 1002/1060=85...(7) H MET 11 - HA ALA 67 far 0 68 0 - 7.0-15.3 H ALA 89 - HA ALA 67 far 0 83 0 - 8.1-40.0 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 4.4-4.8 1058=100, 328/3.6=84...(9) H ALA 72 + HA LYS 68 OK 95 95 100 100 4.0-5.0 1071=95, 3.7/4195=78...(11) H ALA 60 - HA LYS 68 far 0 71 0 - 6.4-7.9 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 3.3-3.8 1065=100, 850/4195=79...(12) H MET 11 - HA LYS 68 far 0 68 0 - 8.8-15.0 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 2.5-3.0 4196=93, 850/1065=49...(15) QB ALA 72 - HA LYS 68 far 0 65 0 - 4.3-5.2 HD3 LYS 64 - HA LYS 68 far 0 100 0 - 6.3-9.0 HG LEU 34 - HA LYS 68 far 0 100 0 - 9.2-10.2 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 2.5-3.0 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 4.0-5.0 1071=97, 4063/4195=82...(10) H TYR 70 + HA LYS 68 OK 94 95 100 100 4.4-4.8 1058=88, 328/3.6=76...(9) 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 3 assignments used, quality = 1.00: * H ALA 71 + HA ALA 69 OK 100 100 100 100 3.7-4.5 1063=100, 1002/3.6=98...(12) H MET 11 - HA ALA 69 poor 14 68 20 - 5.8-12.3 H ALA 89 - HA ALA 69 far 0 83 0 - 8.8-34.7 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 3.1-3.7 1070=100, 2.9/4201=75...(12) 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 3 assignments used, quality = 1.00: * QB ALA 72 + HA ALA 69 OK 100 100 100 100 2.3-3.2 4201=100, 4400/4404=60...(15) QB ALA 71 - HA ALA 69 far 0 65 0 - 4.7-5.1 HD3 LYS 17 - HA ALA 69 far 0 90 0 - 10.0-12.9 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 2.3-3.2 4200=84, 4404/4400=53...(15) HA GLU 22 - QB ALA 72 far 0 81 0 - 6.2-7.2 HA GLU 77 - QB ALA 72 far 0 100 0 - 8.5-9.1 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 3.4-4.6 1076=100, 342/4201=91...(9) 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 2.8-2.9 3.0=100 * H ALA 72 + HA TYR 70 OK 88 100 90 98 3.9-4.7 337/3.6=56, 1004/1075=52...(13) H ASN 90 - HA TYR 70 far 0 60 0 - 7.4-35.5 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 3.2-3.9 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; 3.40 A): 0 out of 5 assignments used, quality = 0.00: QE MET 11 - HA TYR 70 poor 18 92 20 - 3.4-14.5 ! HB2 LEU 73 - HA TYR 70 far 5 100 5 - 3.5-4.8 QB ALA 74 - HA TYR 70 far 4 78 5 - 4.2-5.5 HB3 MET 48 - HA TYR 70 far 0 100 0 - 7.2-9.1 HB3 LYS 65 - HA TYR 70 far 0 87 0 - 9.7-10.9 Violated in 19 structures by 0.55 A. Peak 4206 from cnoeabs.peaks (4.40, 1.75, 42.30 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.40: * HA TYR 70 + HB2 LEU 73 OK 40 100 40 100 3.5-4.8 4207/1.8=79, 1075/856=53...(15) HA PRO 81 - HB2 LEU 73 far 0 90 0 - 8.9-10.6 Violated in 19 structures by 0.86 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 2.0-3.8 4208=80, 1.8/4206=66...(16) HB3 LYS 91 - HA TYR 70 far 0 90 0 - 8.3-33.7 Violated in 5 structures by 0.04 A. Peak 4208 from cnoeabs.peaks (4.40, 1.67, 42.30 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA TYR 70 + HB3 LEU 73 OK 100 100 100 100 2.0-3.8 4207=100, 4206/1.8=75...(16) 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 3.8-4.7 1081=100, 343/1075=78...(12) Violated in 1 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 4.2-4.5 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; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 74 + HA ALA 71 OK 100 100 100 100 3.7-3.9 1078=83, 3206/4212=72...(11) Violated in 0 structures by 0.00 A. Peak 4212 from cnoeabs.peaks (1.77, 3.97, 55.37 ppm; 3.33 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 74 + HA ALA 71 OK 100 100 100 100 2.7-3.3 4213=95, 5717/2.1=51...(16) HB3 MET 48 - HA ALA 71 far 0 73 0 - 5.3-6.8 HB2 MET 48 - HA ALA 71 far 0 87 0 - 5.6-7.4 HB2 LEU 73 - HA ALA 71 far 0 78 0 - 6.7-7.4 QE MET 11 - HA ALA 71 far 0 99 0 - 7.4-17.0 HB2 LYS 91 - HA ALA 71 far 0 89 0 - 7.4-32.0 HB3 GLN 55 - HA ALA 71 far 0 68 0 - 9.5-10.7 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 = 1.00: * HA ALA 71 + QB ALA 74 OK 100 100 100 100 2.7-3.3 4212=100, 2.1/5717=53...(16) HA ALA 72 - QB ALA 74 far 0 100 0 - 4.6-5.0 HA LEU 76 - QB ALA 74 far 0 68 0 - 6.6-6.8 HA PRO 19 - QB ALA 74 far 0 81 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 4214 from cnoeabs.peaks (7.36, 3.97, 55.37 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: * H ALA 75 + HA ALA 71 OK 100 100 100 100 4.6-5.0 352/4212=89, 350/4211=79...(12) Violated in 15 structures by 0.09 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 3.9-4.8 350/1085=95, 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 3.3-3.8 1085=100, 866/4217=80...(16) 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 10 assignments used, quality = 0.98: * QB ALA 75 + HA ALA 72 OK 98 100 100 98 2.7-3.2 866/1085=51, 4218=48...(15) QD1 LEU 76 - HA ALA 72 far 0 96 0 - 4.4-5.3 QD2 LEU 73 - HA ALA 72 far 0 60 0 - 5.3-6.4 HB3 LEU 30 - HA ALA 72 far 0 60 0 - 6.5-7.9 QD2 LEU 30 - HA ALA 72 far 0 100 0 - 6.5-7.3 HD3 LYS 26 - HA ALA 72 far 0 60 0 - 7.7-11.5 QD1 LEU 87 - HA ALA 72 far 0 73 0 - 8.5-20.5 QD2 LEU 87 - HA ALA 72 far 0 71 0 - 8.5-19.4 HD2 LYS 26 - HA ALA 72 far 0 85 0 - 9.3-11.7 QD1 LEU 85 - HA ALA 72 far 0 81 0 - 9.3-19.1 Violated in 1 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 2.7-3.2 4217=100, 1085/866=56...(15) HA LEU 76 + QB ALA 75 OK 78 81 100 97 3.7-3.9 3.0/4075=52, 2.9/5760=36...(16) HA ALA 71 - QB ALA 75 far 0 100 0 - 4.7-5.5 HA LEU 23 - QB ALA 75 far 0 57 0 - 4.8-5.9 HA PRO 19 - QB ALA 75 far 0 68 0 - 6.3-8.0 HA GLU 25 - QB ALA 75 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 4219 from cnoeabs.peaks (8.54, 3.96, 54.32 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.98: * H LEU 76 + HA ALA 72 OK 98 100 100 98 4.3-4.9 1007/1085=78...(7) Violated in 19 structures by 0.23 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 4.0-4.3 1083=100, 1084/3.0=92...(13) H GLU 25 + HA LEU 23 OK 79 79 100 100 3.7-4.2 1035=85, 962/3.6=82...(11) H ALA 75 - HA LEU 23 far 0 80 0 - 7.3-8.0 H GLU 25 - HA LEU 73 far 0 100 0 - 9.5-10.7 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 = 0.99: * H LEU 76 + HA LEU 73 OK 99 100 100 99 3.0-3.5 1090=61, 869/4222=55...(8) H LEU 76 - HA LEU 23 far 0 80 0 - 5.8-6.5 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 9 assignments used, quality = 0.94: * HB2 LEU 76 + HA LEU 73 OK 94 100 100 94 2.1-3.3 1.8/4224=58, 4223=45...(8) HG2 PRO 19 - HA LEU 73 far 9 93 10 - 3.9-5.9 HB3 GLU 22 - HA LEU 23 far 4 80 5 - 4.0-5.5 HB2 LEU 76 - HA LEU 23 far 0 80 0 - 5.5-6.6 HB3 GLU 22 - HA LEU 73 far 0 100 0 - 5.9-8.4 HB2 GLU 77 - HA LEU 73 far 0 95 0 - 6.3-7.4 HB VAL 20 - HA LEU 73 far 0 99 0 - 7.4-9.2 HG2 PRO 19 - HA LEU 23 far 0 70 0 - 7.8-8.8 HB VAL 20 - HA LEU 23 far 0 77 0 - 8.2-8.7 Violated in 1 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 2.1-3.3 4222=100, 4224/1.8=71...(8) 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 - 5.5-6.6 HA GLU 22 - HB2 LEU 76 far 0 76 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 4224 from cnoeabs.peaks (1.46, 3.91, 57.61 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.74: * HB3 LEU 76 + HA LEU 73 OK 74 100 75 99 3.8-4.8 1.8/4222=84, 4225=55...(8) HB3 LEU 76 - HA LEU 23 far 0 80 0 - 5.1-6.0 HG LEU 79 - HA LEU 23 far 0 71 0 - 7.1-8.7 HG LEU 79 - HA LEU 73 far 0 95 0 - 8.2-9.7 HG LEU 12 - HA LEU 73 far 0 100 0 - 8.7-12.2 HG3 LYS 78 - HA LEU 73 far 0 99 0 - 9.8-10.5 Violated in 20 structures by 0.73 A. Peak 4225 from cnoeabs.peaks (3.91, 1.46, 41.92 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.94: * HA LEU 73 + HB3 LEU 76 OK 85 100 85 100 3.8-4.8 4224=100, 4222/1.8=86...(8) HA LEU 76 + HB3 LEU 76 OK 63 63 100 100 2.4-2.6 2.9=100 HA LEU 23 - HB3 LEU 76 far 0 85 0 - 5.1-6.0 HA GLU 22 - HB3 LEU 76 far 0 76 0 - 8.2-9.2 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 5 assignments used, quality = 1.00: * H GLU 77 + HA LEU 73 OK 100 100 100 100 3.7-4.5 356/4221=71...(9) H ALA 86 - HA LEU 73 far 0 95 0 - 7.1-20.4 H GLU 77 - HA LEU 23 far 0 80 0 - 7.6-8.4 H ASP 88 - HA LEU 73 far 0 95 0 - 8.4-25.4 H GLY 16 - HA LEU 73 far 0 65 0 - 8.9-15.0 Violated in 2 structures by 0.01 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 4.1-4.5 1088=89, 1082/2.9=89...(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 3.5-3.9 1095=100, 877/4231=70...(12) H ALA 86 - HA ALA 74 far 0 95 0 - 8.0-21.3 H ASP 88 - HA ALA 74 far 0 95 0 - 8.7-26.4 Violated in 0 structures by 0.00 A. Peak 4229 from cnoeabs.peaks (1.96, 4.15, 54.74 ppm; 3.87 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 77 + HA ALA 74 OK 100 100 100 100 4.1-4.7 4230=90, 1.8/4231=78...(8) HB2 LEU 76 - HA ALA 74 far 0 95 0 - 5.1-5.4 HB2 PRO 19 - HA ALA 74 far 0 81 0 - 6.6-8.3 HB3 PRO 19 - HA ALA 74 far 0 71 0 - 6.8-8.9 HG2 PRO 19 - HA ALA 74 far 0 100 0 - 7.5-9.9 HB2 GLN 58 - HA ALA 74 far 0 100 0 - 8.6-9.7 HB3 PRO 81 - HA ALA 74 far 0 97 0 - 8.6-10.8 Violated in 20 structures by 0.66 A. Peak 4230 from cnoeabs.peaks (4.15, 1.96, 29.43 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 74 + HB2 GLU 77 OK 100 100 100 100 4.1-4.7 4229=100, 4231/1.8=82...(8) HA MET 21 - HB3 GLU 22 far 0 84 0 - 5.5-5.9 HB THR 83 - HB2 GLU 77 far 0 71 0 - 6.0-12.6 HB THR 83 - HB3 GLU 22 far 0 54 0 - 9.2-19.6 Violated in 20 structures by 0.52 A. Peak 4231 from cnoeabs.peaks (2.07, 4.15, 54.74 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.70: * HB3 GLU 77 + HA ALA 74 OK 70 100 70 100 4.5-5.3 4232=86, 1.8/4229=71...(8) HA ALA 75 - HA ALA 74 far 0 92 0 - 4.7-4.8 HG3 GLN 55 - HA ALA 74 far 0 60 0 - 9.2-12.8 HG2 GLU 22 - HA ALA 74 far 0 100 0 - 9.9-11.8 Violated in 20 structures by 0.89 A. Peak 4232 from cnoeabs.peaks (4.15, 2.07, 29.43 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.95: * HA ALA 74 + HB3 GLU 77 OK 95 100 95 100 4.5-5.3 4231=100, 4229/1.8=77...(8) HB THR 83 - HB3 GLU 77 far 11 71 15 - 4.8-13.0 HA MET 21 - HB3 GLU 25 far 0 61 0 - 5.2-7.1 Violated in 20 structures by 0.69 A. Peak 4233 from cnoeabs.peaks (7.20, 4.15, 54.74 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: * H LYS 78 + HA ALA 74 OK 100 100 100 100 3.9-4.6 1100=98, 887/2.1=82...(11) QE PHE 57 + HA ALA 74 OK 55 95 60 97 5.1-6.6 ~5730=64, 4665/5716=43...(8) QD PHE 80 - HA ALA 74 far 0 100 0 - 8.1-8.5 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 4.5-4.7 356/3.6=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 99 100 100 99 3.4-3.6 882/4236=62, 1099=61...(14) QE PHE 57 + HA ALA 75 OK 94 95 100 100 2.9-3.2 4665/2.1=47, 2.2/5740=45...(19) QD PHE 80 - HA ALA 75 far 0 100 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 4236 from cnoeabs.peaks (1.99, 2.05, 53.88 ppm; 2.75 A): 1 out of 7 assignments used, quality = 0.88: * HB2 LYS 78 + HA ALA 75 OK 88 100 100 88 2.4-3.2 4237=50, 1.8/4239=37...(9) HB2 LEU 23 - HA ALA 75 far 0 78 0 - 7.8-8.6 HB2 PRO 19 - HA ALA 75 far 0 93 0 - 8.0-9.3 HB3 PRO 81 - HA ALA 75 far 0 73 0 - 8.6-10.5 HB3 PRO 19 - HA ALA 75 far 0 97 0 - 8.7-10.3 HG2 GLU 49 - HA ALA 75 far 0 78 0 - 8.8-9.6 HB2 GLU 51 - HA ALA 75 far 0 68 0 - 9.5-10.6 Violated in 16 structures by 0.28 A. Peak 4237 from cnoeabs.peaks (2.05, 1.99, 33.27 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 75 + HB2 LYS 78 OK 100 100 100 100 2.4-3.2 4236=100, 4239/1.8=64...(9) HG3 GLN 55 - HB2 LYS 78 far 0 93 0 - 5.6-9.3 HB3 GLU 77 - HB2 LYS 78 far 0 92 0 - 5.9-6.5 HB2 GLN 55 - HB2 LYS 78 far 0 92 0 - 6.1-8.7 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 3 assignments used, quality = 1.00: * HB3 LYS 78 + HA ALA 75 OK 100 100 100 100 2.6-4.2 4239=100, 1.8/4236=98...(8) HG2 PRO 81 - HA ALA 75 far 0 97 0 - 9.3-10.6 HG3 PRO 19 - HA ALA 75 far 0 100 0 - 9.8-11.3 Violated in 2 structures by 0.02 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 2.6-4.2 4236/1.8=96, 4238=87...(8) HG3 GLN 55 - HB3 LYS 78 far 5 93 5 - 4.4-8.0 HB2 GLN 55 - HB3 LYS 78 far 0 92 0 - 5.2-7.6 HB3 GLU 77 - HB3 LYS 78 far 0 92 0 - 6.2-7.0 Violated in 4 structures by 0.05 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 1.9-2.2 4701=95, 4709/3221=48...(16) ! H LYS 78 - HA LEU 76 far 10 100 10 - 3.9-4.3 QE PHE 57 - HA LEU 76 far 0 95 0 - 6.4-6.9 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 = 0.75: HA VAL 66 + QE MET 11 OK 75 98 85 90 2.6-11.8 3.2/4244=70...(3) Violated in 11 structures by 0.64 A. Peak 4243 from cnoeabs.peaks (0.77, 1.77, 16.19 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.32: QD1 LEU 73 + QE MET 11 OK 32 99 40 80 1.9-10.6 4690/4685=37...(8) QD1 LEU 12 - QE MET 11 far 7 73 10 - 3.6-7.7 QG1 VAL 20 - QE MET 11 far 0 73 0 - 7.2-11.2 QD1 LEU 23 - QE MET 11 far 0 87 0 - 8.6-13.6 QD1 LEU 30 - QE MET 11 far 0 100 0 - 9.9-15.0 Violated in 15 structures by 1.73 A. Peak 4244 from cnoeabs.peaks (1.06, 1.77, 16.19 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.49: QG2 VAL 66 + QE MET 11 OK 49 73 85 78 1.9-10.4 3.2/4241=47, 5464=27...(4) QG2 THR 38 - QE MET 11 far 0 93 0 - 9.5-20.1 Violated in 8 structures by 0.70 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: HG2 LYS 17 - QE MET 11 far 3 65 5 - 5.0-13.8 HG3 LYS 65 - QE MET 11 far 0 100 0 - 6.1-12.7 HG3 LYS 17 - QE MET 11 far 0 100 0 - 6.3-14.6 HB3 LYS 68 - QE MET 11 far 0 65 0 - 7.5-12.2 HB3 LEU 23 - QE MET 11 far 0 99 0 - 8.7-14.7 Violated in 20 structures by 3.08 A. Peak 4246 from cnoeabs.peaks (7.32, 1.77, 16.19 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.89: QD TYR 70 + QE MET 11 OK 89 99 90 100 3.3-13.6 2.2/4685=86, 4693=85...(10) QE PHE 46 - QE MET 11 far 0 85 0 - 8.5-15.9 Violated in 5 structures by 0.61 A. Peak 4247 from cnoeabs.peaks (6.79, 1.77, 16.19 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 70 + QE MET 11 OK 94 99 95 100 2.0-13.6 4685=98, 2.2/4693=71...(11) QD TYR 32 - QE MET 11 far 0 73 0 - 8.7-13.4 Violated in 3 structures by 0.46 A. Peak 4249 from cnoeabs.peaks (6.79, 2.25, 31.62 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 70 + HG3 MET 11 OK 94 99 95 100 2.0-15.5 4685/3.4=94, 4250/1.8=80...(6) Violated in 1 structures by 0.47 A. Peak 4250 from cnoeabs.peaks (6.79, 2.31, 31.62 ppm; 6.15 A): 1 out of 3 assignments used, quality = 0.84: QE TYR 70 + HG2 MET 11 OK 84 89 95 100 2.5-14.8 4247/3.4=86, 4249/1.8=78...(6) HD22 ASN 63 - HG2 MET 11 far 4 83 5 - 7.0-13.5 HE21 GLN 55 - HB2 PRO 81 far 0 64 0 - 8.4-13.3 Violated in 1 structures by 0.43 A. Peak 4252 from cnoeabs.peaks (8.33, 1.77, 16.19 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.40: H TYR 70 + QE MET 11 OK 40 100 40 100 4.1-13.6 5590=93, 5587/4243=65...(8) H ALA 72 - QE MET 11 far 0 89 0 - 5.9-14.3 H ALA 60 - QE MET 11 far 0 81 0 - 5.9-18.4 H LEU 85 - QE MET 11 far 0 76 0 - 9.7-22.1 Violated in 14 structures by 1.32 A. Peak 4253 from cnoeabs.peaks (7.60, 0.66, 22.70 ppm; 5.19 A): 2 out of 3 assignments used, quality = 0.96: H LYS 17 + QD2 LEU 12 OK 93 100 95 98 3.4-6.6 3.6/4306=67, 3.6/4312=67...(4) H VAL 20 + QD2 LEU 12 OK 38 100 40 95 4.5-7.3 58/4271=66, 57/4353=58...(6) HD21 ASN 63 - QD2 LEU 12 far 0 93 0 - 7.7-13.9 Violated in 6 structures by 0.06 A. Peak 4256 from cnoeabs.peaks (7.01, 0.66, 22.70 ppm; 6.09 A): 1 out of 1 assignment used, quality = 0.66: HD2 HIS 10 + QD2 LEU 12 OK 66 99 100 66 1.9-3.9 4.0/4273=35, 4.0/4273=34...(4) Violated in 0 structures by 0.00 A. Peak 4258 from cnoeabs.peaks (4.85, 0.66, 22.70 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.85: HA ASN 18 + QD2 LEU 12 OK 85 100 100 85 1.9-4.1 4346/4271=40...(6) Violated in 3 structures by 0.02 A. Peak 4259 from cnoeabs.peaks (4.31, 1.60, 43.73 ppm; 5.76 A): 2 out of 3 assignments used, quality = 1.00: HA MET 11 + HB2 LEU 12 OK 99 100 100 99 4.3-6.0 7/523=97, 4265/3.1=52...(4) HA THR 13 + HB2 LEU 12 OK 81 81 100 100 3.8-6.0 ~16=64, 3.2/4276=62...(14) HA ALA 86 - HB2 LEU 12 far 0 78 0 - 9.1-28.1 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 = 0.83: HA2 GLY 16 + HB2 LEU 12 OK 83 98 85 100 2.4-9.0 4303=98, 4304/1.8=92...(13) Violated in 9 structures by 0.51 A. Peak 4261 from cnoeabs.peaks (4.32, 1.38, 43.73 ppm; 6.20 A): 2 out of 3 assignments used, quality = 1.00: HA MET 11 + HB3 LEU 12 OK 100 100 100 100 4.4-6.2 7/524=98, 4265/3.1=55...(4) HA THR 13 + HB3 LEU 12 OK 92 92 100 100 4.3-5.6 3.0/16=86, 3.2/4275=71...(13) HA ALA 86 - HB3 LEU 12 far 0 63 0 - 9.7-27.7 Violated in 0 structures by 0.00 A. Peak 4262 from cnoeabs.peaks (3.97, 1.38, 43.73 ppm; 5.62 A): 2 out of 2 assignments used, quality = 0.92: HA3 GLY 16 + HB3 LEU 12 OK 90 100 90 100 2.7-8.2 4309=99, 1.8/4304=97...(13) HA PRO 19 + HB3 LEU 12 OK 24 87 40 70 5.3-10.8 3.6/4349=31, 3.6/4358=29...(5) Violated in 1 structures by 0.02 A. Peak 4263 from cnoeabs.peaks (3.67, 1.38, 43.73 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.85: HA2 GLY 16 + HB3 LEU 12 OK 85 100 85 100 3.0-7.3 4304=99, 1.8/4309=91...(12) HD3 PRO 84 - HB3 LEU 12 far 0 99 0 - 9.8-23.5 Violated in 3 structures by 0.27 A. Peak 4264 from cnoeabs.peaks (4.32, 1.46, 26.47 ppm; 6.11 A): 2 out of 2 assignments used, quality = 1.00: HA MET 11 + HG LEU 12 OK 95 100 95 100 3.2-7.3 7/525=98, 4265/2.1=58...(4) HA THR 13 + HG LEU 12 OK 92 92 100 100 4.8-7.0 ~3802=74, ~19=68...(12) Violated in 3 structures by 0.01 A. Peak 4265 from cnoeabs.peaks (4.31, 0.74, 24.91 ppm; 4.41 A): 2 out of 3 assignments used, quality = 0.78: HA MET 11 + QD1 LEU 12 OK 61 100 75 82 3.2-6.5 7/526=65, 4259/3.1=22...(4) HA THR 13 + QD1 LEU 12 OK 43 81 55 97 4.1-6.5 3.0/3801=43, ~3802=42...(13) HA ALA 86 - QD1 LEU 12 far 0 78 0 - 7.5-25.5 Violated in 11 structures by 0.05 A. Peak 4266 from cnoeabs.peaks (3.96, 0.74, 24.91 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.93: HA3 GLY 16 + QD1 LEU 12 OK 93 98 95 100 1.9-8.0 4311=97, 1.8/4305=78...(13) HA PRO 19 - QD1 LEU 12 far 7 73 10 - 3.3-8.8 HA LEU 76 - QD1 LEU 12 far 0 76 0 - 8.2-15.4 HA ALA 72 - QD1 LEU 12 far 0 100 0 - 8.6-13.6 HB3 SER 62 - QD1 LEU 12 far 0 68 0 - 9.4-14.3 Violated in 7 structures by 0.29 A. Peak 4267 from cnoeabs.peaks (3.77, 0.74, 24.91 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.46: HD3 PRO 19 + QD1 LEU 12 OK 46 78 60 98 2.0-7.2 4362/2.1=56, ~4353=49...(12) Violated in 11 structures by 0.88 A. Peak 4268 from cnoeabs.peaks (3.66, 0.74, 24.91 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.90: HA2 GLY 16 + QD1 LEU 12 OK 90 95 95 100 2.0-7.4 4305=93, 1.8/4266=72...(12) HD3 PRO 84 - QD1 LEU 12 far 0 89 0 - 9.3-21.8 Violated in 6 structures by 0.29 A. Peak 4269 from cnoeabs.peaks (3.06, 0.74, 24.91 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.46: HB2 HIS 10 + QD1 LEU 12 OK 29 99 60 48 3.8-8.5 4273/2.1=28, ~4273=23, ~1195=4 HB3 HIS 10 + QD1 LEU 12 OK 24 99 50 48 2.4-7.5 4273/2.1=29, ~4273=22, ~1195=4 Violated in 9 structures by 0.27 A. Peak 4270 from cnoeabs.peaks (4.00, 0.66, 22.70 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.82: HD2 PRO 19 + QD2 LEU 12 OK 74 78 95 100 2.2-5.4 1.8/4271=67, 3.8/4258=58...(15) HA3 GLY 16 + QD2 LEU 12 OK 30 60 50 100 2.7-7.0 1.8/4306=59, ~4305=56...(14) HA PRO 19 - QD2 LEU 12 far 5 93 5 - 4.8-7.8 HB3 SER 62 - QD2 LEU 12 far 0 96 0 - 9.2-13.3 Violated in 3 structures by 0.03 A. Peak 4271 from cnoeabs.peaks (3.80, 0.66, 22.70 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 19 + QD2 LEU 12 OK 100 100 100 100 2.0-5.5 4362=96, 4346/4258=72...(13) HA ALA 67 - QD2 LEU 12 far 0 100 0 - 7.9-11.5 Violated in 3 structures by 0.05 A. Peak 4272 from cnoeabs.peaks (3.66, 0.66, 22.70 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.90: HA2 GLY 16 + QD2 LEU 12 OK 90 95 95 100 3.7-7.3 4268/2.1=95, 4306=95...(13) HD3 PRO 84 - QD2 LEU 12 far 0 89 0 - 10.0-21.6 Violated in 6 structures by 0.21 A. Peak 4273 from cnoeabs.peaks (3.06, 0.66, 22.70 ppm; 5.73 A): 2 out of 2 assignments used, quality = 0.98: HB3 HIS 10 + QD2 LEU 12 OK 86 99 100 87 1.9-6.2 4.0/4256=57, 4269/2.1=43...(4) HB2 HIS 10 + QD2 LEU 12 OK 83 99 95 88 2.8-6.9 4.0/4256=57, 4269/2.1=51...(4) Violated in 0 structures by 0.00 A. Peak 4274 from cnoeabs.peaks (2.85, 0.66, 22.70 ppm; 4.45 A): 2 out of 7 assignments used, quality = 0.99: HB2 ASN 18 + QD2 LEU 12 OK 96 100 100 97 2.4-4.7 3.0/4258=75, 3.9/6149=44...(11) HB3 ASN 18 + QD2 LEU 12 OK 86 99 90 96 3.7-5.4 3.0/4258=75, 3.9/6149=44...(10) HE2 LYS 17 - QD2 LEU 12 far 0 99 0 - 5.4-10.1 HE3 LYS 17 - QD2 LEU 12 far 0 100 0 - 5.5-9.4 HE2 LYS 65 - QD2 LEU 12 far 0 65 0 - 5.6-12.6 HB3 ASN 63 - QD2 LEU 12 far 0 99 0 - 9.1-13.1 HB3 ASN 24 - QD2 LEU 12 far 0 100 0 - 9.8-11.9 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 2.4-5.3 1209/4.6=88, 4287/524=79...(14) QG1 VAL 66 - HB3 LEU 12 far 5 99 5 - 6.4-10.3 HG3 LYS 14 - HB3 LEU 12 lone 1 97 25 4 6.3-10.4 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 3.8-5.5 1209/4.6=81, 4287/523=78...(12) QG1 VAL 66 - HB2 LEU 12 far 9 60 15 - 6.1-10.1 HG3 LYS 14 - HB2 LEU 12 lone 1 97 25 3 6.4-11.2 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 11 assignments used, quality = 0.94: HA PRO 19 + QG2 THR 13 OK 91 98 95 98 2.2-11.1 4364=60, 6048/6206=37...(14) HD2 PRO 19 + QG2 THR 13 OK 33 65 55 91 2.0-9.4 2.3/4374=38, 3.6/4364=33...(12) HB3 SER 62 - QG1 VAL 66 poor 19 78 25 - 3.4-5.5 HA3 GLY 16 - QG2 THR 13 far 4 73 5 - 3.9-7.6 HB3 SER 62 - QG2 THR 38 far 0 62 0 - 4.9-11.9 HD2 PRO 19 - QG1 VAL 66 far 0 46 0 - 6.1-7.5 HA ALA 71 - QG1 VAL 66 far 0 39 0 - 7.8-8.2 HA ALA 71 - QG2 THR 13 far 0 57 0 - 8.1-17.1 HA3 GLY 16 - QG1 VAL 66 far 0 52 0 - 8.9-14.4 HA PRO 19 - QG1 VAL 66 far 0 76 0 - 9.1-10.1 HA LEU 79 - QG2 THR 13 far 0 97 0 - 9.7-22.6 Violated in 4 structures by 0.30 A. Peak 4278 from cnoeabs.peaks (3.78, 1.10, 21.44 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.94: HD3 PRO 19 + QG2 THR 13 OK 85 97 90 98 1.9-8.8 2.3/4374=54...(13) HA ALA 67 + QG1 VAL 66 OK 60 60 100 100 3.3-3.9 5511=51, 2.9/314=51...(20) HA2 GLY 40 - QG2 THR 38 far 8 55 15 - 4.2-8.3 HB2 SER 36 - QG2 THR 38 far 5 35 15 - 4.3-7.8 HD3 PRO 19 - QG1 VAL 66 far 0 74 0 - 6.5-7.8 HA ALA 67 - QG2 THR 38 far 0 46 0 - 8.7-11.6 HB2 SER 36 - QG1 VAL 66 far 0 46 0 - 9.5-12.7 HA ALA 67 - QG2 THR 13 far 0 83 0 - 9.5-14.7 Violated in 1 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 = 0.90: QD2 LEU 73 + HB THR 13 OK 78 90 90 95 1.9-13.0 5714/3.0=71, ~6100=45...(5) QD1 LEU 76 + HB THR 13 OK 57 71 95 85 3.2-15.6 6206/2.1=69, ~6207=51 QD2 LEU 87 - HB THR 13 poor 19 96 20 - 4.7-17.8 QD2 LEU 85 - HB THR 13 far 13 85 15 - 5.4-17.7 QB ALA 75 - HB THR 13 far 0 95 0 - 7.7-19.8 HD2 LYS 26 - HB THR 13 far 0 99 0 - 9.8-22.7 Violated in 1 structures by 0.39 A. Peak 4280 from cnoeabs.peaks (0.86, 1.10, 21.44 ppm; 3.18 A): 2 out of 14 assignments used, quality = 0.90: QD1 LEU 76 + QG2 THR 13 OK 76 85 95 94 1.8-11.7 6206=69, 2.1/6207=32...(12) QD2 LEU 73 + QG2 THR 13 OK 59 78 90 84 1.7-9.6 2.1/6100=38, 5714/3.2=30...(11) QG2 VAL 47 - QG2 THR 38 far 7 45 15 - 3.7-6.4 QD2 LEU 87 - QG2 THR 13 far 4 87 5 - 4.0-14.9 QD2 LEU 85 - QG2 THR 13 far 0 71 0 - 4.6-15.6 QD2 LEU 73 - QG1 VAL 66 far 0 56 0 - 4.6-7.2 QD1 LEU 85 - QG2 THR 13 far 0 63 0 - 5.1-13.9 QD2 LEU 87 - QG1 VAL 66 far 0 64 0 - 5.6-22.1 QB ALA 75 - QG2 THR 13 far 0 99 0 - 5.7-15.4 QG2 VAL 47 - QG1 VAL 66 far 0 58 0 - 6.6-7.5 HD2 LYS 26 - QG2 THR 13 far 0 96 0 - 7.5-17.1 QD1 LEU 76 - QG1 VAL 66 far 0 62 0 - 8.7-10.0 QD2 LEU 85 - QG1 VAL 66 far 0 50 0 - 8.7-21.1 QD2 LEU 30 - QG2 THR 13 far 0 99 0 - 9.2-17.5 Violated in 1 structures by 0.30 A. Peak 4283 from cnoeabs.peaks (1.36, 4.33, 60.93 ppm; 5.66 A): 2 out of 5 assignments used, quality = 0.96: HB3 LEU 12 + HA THR 13 OK 94 95 100 100 4.3-5.6 16/3.0=76, 4275/3.2=57...(13) QB ALA 69 + HA THR 13 OK 34 78 75 58 5.5-11.3 6107/6152=42...(3) QB ALA 86 - HA THR 13 lone 1 78 55 2 2.9-20.3 QB ALA 89 - HA THR 13 far 0 99 0 - 8.4-27.3 HG2 LYS 91 - HA THR 13 far 0 96 0 - 9.1-29.2 Violated in 0 structures by 0.00 A. Peak 4284 from cnoeabs.peaks (1.64, 4.33, 60.93 ppm; 4.38 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 87 - HA THR 13 poor 13 65 20 - 3.2-23.5 HG LEU 73 - HA THR 13 far 9 87 10 - 4.9-16.2 HB2 LYS 14 - HA THR 13 lone 3 97 70 5 4.0-6.1 1238/1204=3, ~1218=1 HB3 LYS 14 - HA THR 13 lone 2 97 35 6 4.5-6.5 ~1238=2, ~1228=2, ~1218=1 HD3 LYS 91 - HA THR 13 far 0 100 0 - 9.7-28.3 Violated in 8 structures by 0.12 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 17 93 65 29 4.4-8.1 4302/4265=16, 4301/4259=13 H LEU 85 - HA THR 13 far 0 100 0 - 7.3-21.2 Violated in 12 structures by 0.69 A. Peak 4287 from cnoeabs.peaks (7.86, 1.10, 21.44 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.87: H LEU 12 + QG2 THR 13 OK 87 100 95 91 4.6-5.9 4.6/1209=65, 524/4275=41...(5) H LEU 12 - QG1 VAL 66 lone 0 80 25 2 5.6-10.1 H LYS 65 - QG1 VAL 66 far 0 75 0 - 5.9-6.1 H PHE 80 - QG2 THR 13 far 0 99 0 - 6.9-19.8 H LYS 65 - QG2 THR 38 far 0 59 0 - 8.5-12.3 HD21 ASN 24 - QG2 THR 13 far 0 92 0 - 9.8-16.4 Violated in 18 structures by 0.41 A. Peak 4289 from cnoeabs.peaks (7.16, 1.65, 31.92 ppm; 5.50 A): 2 out of 2 assignments used, quality = 1.00: HD2 HIS 15 + HB3 LYS 14 OK 96 99 100 97 2.0-5.4 4627/3.0=78, 4298/3.0=57...(4) HD2 HIS 15 + HB2 LYS 14 OK 91 99 95 97 2.6-6.4 4627/3.0=78, 4298/3.0=57...(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 2 assignments used, quality = 0.59: H LYS 17 + HB2 HIS 15 OK 59 97 65 95 2.7-7.7 956/4.5=79, 554/4293=69 H VAL 20 - HB2 HIS 15 far 0 92 0 - 7.5-14.9 Violated in 8 structures by 0.54 A. Peak 4291 from cnoeabs.peaks (7.58, 2.96, 29.33 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.50: H LYS 17 + HB3 HIS 15 OK 50 78 70 91 2.6-8.4 956/4.5=65, 4.8/4295=36...(6) H VAL 20 - HB3 HIS 15 far 0 87 0 - 8.0-15.0 Violated in 8 structures by 0.52 A. Peak 4292 from cnoeabs.peaks (1.51, 3.33, 29.33 ppm; 5.42 A): 0 out of 4 assignments used, quality = 0.00: HD2 LYS 17 - HB2 HIS 15 poor 20 100 20 - 5.1-11.9 HD3 LYS 17 - HB2 HIS 15 far 5 100 5 - 5.8-12.3 QB ALA 72 - HB2 HIS 15 far 0 83 0 - 8.2-14.4 HB2 LEU 85 - HB2 HIS 15 far 0 100 0 - 9.3-27.2 Violated in 18 structures by 2.15 A. Peak 4293 from cnoeabs.peaks (1.23, 3.33, 29.33 ppm; 5.30 A): 0 out of 4 assignments used, quality = 0.00: HG2 LYS 17 - HB2 HIS 15 poor 20 99 25 80 4.5-11.0 554/4290=45, ~4295=35...(5) QG2 THR 83 - HB2 HIS 15 far 4 83 5 - 5.7-19.8 HB3 LEU 23 - HB2 HIS 15 far 0 65 0 - 8.7-17.1 HG3 LYS 26 - HB2 HIS 15 far 0 65 0 - 9.2-17.9 Violated in 17 structures by 1.82 A. Peak 4295 from cnoeabs.peaks (1.25, 2.96, 29.33 ppm; 4.91 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 17 - HB3 HIS 15 poor 18 81 30 75 3.7-11.4 ~4293=55, 4.8/4291=36...(4) HG2 LYS 17 - HB3 HIS 15 poor 18 97 25 75 3.8-10.9 4293/1.8=54, 4.8/4291=36...(4) HB3 LEU 23 - HB3 HIS 15 far 0 97 0 - 9.5-17.6 Violated in 15 structures by 1.86 A. Peak 4297 from cnoeabs.peaks (1.61, 7.16, 119.63 ppm; 5.34 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 12 - HD2 HIS 15 poor 18 89 20 - 4.6-11.2 HG LEU 87 - HD2 HIS 15 far 0 99 0 - 6.5-25.4 HB3 LEU 85 - HD2 HIS 15 far 0 71 0 - 7.8-26.9 HG LEU 85 - HD2 HIS 15 far 0 97 0 - 8.3-24.8 HB2 LEU 87 - HD2 HIS 15 far 0 89 0 - 8.8-27.1 HG LEU 73 - HD2 HIS 15 far 0 100 0 - 9.9-17.9 Violated in 18 structures by 1.78 A. Peak 4298 from cnoeabs.peaks (1.21, 7.16, 119.63 ppm; 6.20 A): 1 out of 3 assignments used, quality = 0.99: HG2 LYS 14 + HD2 HIS 15 OK 99 100 100 100 3.6-6.1 1.8/4627=98, 3.0/4626=49 QG2 THR 83 - HD2 HIS 15 lone 1 99 35 3 4.1-19.0 HG3 LYS 26 - HD2 HIS 15 far 0 100 0 - 9.3-19.6 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 3 assignments used, quality = 0.92: HG3 LYS 14 + HD2 HIS 15 OK 92 97 100 95 2.5-5.0 1.8/4298=83, 3.0/4626=49 QG2 THR 13 - HD2 HIS 15 lone 3 92 65 4 3.7-8.3 1238/4289=1 QG1 VAL 66 - HD2 HIS 15 far 0 60 0 - 9.8-15.9 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 7 assignments used, quality = 0.80: HB2 LEU 12 + HA2 GLY 16 OK 80 100 80 100 2.4-9.0 1.8/4304=86, 3.1/4305=79...(13) HD2 LYS 14 - HA2 GLY 16 far 0 90 0 - 6.8-10.3 HD3 LYS 14 - HA2 GLY 16 far 0 89 0 - 6.8-11.2 HG LEU 87 - HA2 GLY 16 far 0 97 0 - 7.6-25.5 HD3 LYS 65 - HA2 GLY 16 far 0 85 0 - 8.9-19.5 HB2 LEU 87 - HA2 GLY 16 far 0 100 0 - 9.9-28.2 HG LEU 73 - HA2 GLY 16 far 0 85 0 - 10.0-14.0 Violated in 12 structures by 0.74 A. Peak 4304 from cnoeabs.peaks (1.37, 3.67, 45.70 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.84: HB3 LEU 12 + HA2 GLY 16 OK 84 99 85 100 3.0-7.3 4309/1.8=78, 3.1/4305=72...(12) QB ALA 86 - HA2 GLY 16 far 0 65 0 - 6.5-23.2 QB ALA 69 - HA2 GLY 16 far 0 89 0 - 7.8-10.6 Violated in 7 structures by 0.41 A. Peak 4305 from cnoeabs.peaks (0.74, 3.67, 45.70 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.94: QD1 LEU 12 + HA2 GLY 16 OK 94 99 95 100 2.0-7.4 4268=89, 4311/1.8=71...(12) QD2 LEU 76 - HA2 GLY 16 far 0 78 0 - 7.3-13.6 HG2 LYS 26 - HA2 GLY 16 far 0 97 0 - 9.2-15.9 QG1 VAL 20 - HA2 GLY 16 far 0 99 0 - 9.9-12.4 QG2 VAL 20 - HA2 GLY 16 far 0 99 0 - 9.9-12.5 Violated in 7 structures by 0.31 A. Peak 4306 from cnoeabs.peaks (0.66, 3.67, 45.70 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 12 + HA2 GLY 16 OK 95 100 95 100 3.7-7.3 2.1/4305=95, 4272=92...(13) Violated in 6 structures by 0.23 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 5.4-6.6 553/3.6=48, 2.9/4310=46...(5) HB2 LYS 17 + HA3 GLY 16 OK 91 100 100 91 3.8-5.7 553/3.6=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; 4.98 A): 1 out of 4 assignments used, quality = 0.74: HB2 LEU 12 + HA3 GLY 16 OK 74 92 80 100 2.4-9.9 1.8/4309=91, 3.1/4311=82...(12) HD3 LYS 14 - HA3 GLY 16 far 0 100 0 - 6.4-10.8 HD2 LYS 14 - HA3 GLY 16 far 0 100 0 - 6.7-10.0 HG LEU 87 - HA3 GLY 16 far 0 68 0 - 8.1-25.7 Violated in 8 structures by 0.65 A. Peak 4309 from cnoeabs.peaks (1.37, 3.97, 45.70 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.74: HB3 LEU 12 + HA3 GLY 16 OK 74 99 75 100 2.7-8.2 4304/1.8=78, 3.1/4311=70...(13) QB ALA 86 - HA3 GLY 16 far 0 65 0 - 6.6-22.8 QB ALA 69 - HA3 GLY 16 far 0 89 0 - 7.7-10.8 Violated in 10 structures by 0.61 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 3.6-7.2 1359/3.6=95, 2.9/4307=37...(4) HG3 LYS 17 + HA3 GLY 16 OK 55 65 95 89 4.5-7.2 555/3.6=60, 2.9/4307=37...(4) Violated in 1 structures by 0.00 A. Peak 4311 from cnoeabs.peaks (0.74, 3.97, 45.70 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 12 + HA3 GLY 16 OK 94 99 95 100 1.9-8.0 4266=95, 4305/1.8=79...(13) QD2 LEU 76 - HA3 GLY 16 far 0 78 0 - 8.4-13.1 QG2 VAL 20 - HA3 GLY 16 far 0 99 0 - 9.6-11.6 Violated in 7 structures by 0.30 A. Peak 4312 from cnoeabs.peaks (0.66, 3.97, 45.70 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 12 + HA3 GLY 16 OK 85 99 85 100 2.7-7.0 2.1/4311=93, 4306/1.8=79...(14) Violated in 11 structures by 0.44 A. Peak 4314 from cnoeabs.peaks (8.23, 1.72, 34.03 ppm; 5.16 A): 2 out of 2 assignments used, quality = 0.93: H GLU 22 + HB3 LYS 17 OK 90 100 100 90 3.1-6.0 3.0/6202=70, 581/6124=53...(5) H GLU 22 + HB2 LYS 17 OK 28 100 40 71 4.5-7.6 ~6202=52, 581/6124=25...(5) Violated in 4 structures by 0.05 A. Peak 4317 from cnoeabs.peaks (1.10, 1.72, 34.03 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.75: QG2 THR 13 + HB3 LYS 17 OK 51 100 65 79 3.7-9.2 6028=39, 4316/4.0=39...(4) QG2 THR 13 + HB2 LYS 17 OK 49 100 65 75 3.7-8.6 4316/4.0=39, 6028/1.8=37...(4) HG3 LYS 14 - HB2 LYS 17 far 10 100 10 - 4.2-12.7 HG3 LYS 14 - HB3 LYS 17 far 5 100 5 - 4.6-13.5 Violated in 8 structures by 0.50 A. Peak 4333 from cnoeabs.peaks (2.06, 2.86, 38.54 ppm; 3.80 A): 4 out of 10 assignments used, quality = 1.00: QE MET 21 + HB3 ASN 18 OK 94 100 95 99 1.9-4.8 1544/4434=37, 4440=34...(21) QE MET 21 + HB2 ASN 18 OK 93 100 95 98 1.9-4.8 4440=34, 4323/3.5=33...(20) HB2 MET 21 + HB3 ASN 24 OK 31 90 35 97 4.3-5.3 3.0/4159=64, 4433=48...(11) HB2 MET 21 + HB3 ASN 18 OK 24 100 25 98 3.6-6.4 1.8/4434=44, 4433=39...(20) HB2 MET 21 - HB2 ASN 18 far 0 100 0 - 4.8-7.3 HG2 GLU 22 - HB3 ASN 18 far 0 97 0 - 4.9-8.4 HG2 GLU 22 - HB2 ASN 18 far 0 97 0 - 6.1-9.6 HG2 GLU 22 - HB3 ASN 24 far 0 85 0 - 6.5-7.0 QE MET 21 - HB3 ASN 24 far 0 90 0 - 6.6-7.4 HB3 GLU 77 - HB2 ASN 90 far 0 57 0 - 8.4-29.1 Violated in 1 structures by 0.00 A. Peak 4335 from cnoeabs.peaks (2.15, 2.86, 38.54 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: HB3 MET 21 + HB3 ASN 18 OK 100 100 100 100 2.1-4.7 4434=64, 2.9/4436=36...(21) HB3 MET 21 + HB2 ASN 18 OK 65 100 65 99 3.6-5.7 4434/1.8=52, 4434=35...(22) HB3 MET 21 - HB3 ASN 24 far 13 90 15 - 5.0-5.9 HB VAL 52 - HB3 ASN 24 far 0 81 0 - 7.7-10.6 Violated in 2 structures by 0.02 A. Peak 4336 from cnoeabs.peaks (0.73, 2.86, 38.54 ppm; 4.25 A): 7 out of 17 assignments used, quality = 1.00: QG1 VAL 20 + HB3 ASN 18 OK 79 93 90 94 4.1-5.4 4329/3.5=22, 4394=22...(18) QG1 VAL 20 + HB3 ASN 24 OK 77 80 100 97 3.6-4.3 4432/4159=59...(8) QG2 VAL 20 + HB3 ASN 18 OK 61 100 65 93 3.6-6.0 3840/3.5=26, 4361/4.8=24...(19) QG2 VAL 20 + HB2 ASN 18 OK 42 100 45 92 3.5-6.6 3840/3.5=26, 4361/4.8=24...(18) QD1 LEU 12 + HB2 ASN 18 OK 32 93 40 86 2.8-7.0 ~4258=42, 2.1/4274=36...(9) QD1 LEU 12 + HB3 ASN 18 OK 28 93 35 85 3.7-7.8 ~4258=42, 4267/4.8=36...(8) QG1 VAL 20 + HB2 ASN 18 OK 22 93 25 92 4.3-6.0 4329/3.5=22, 4394/1.8=19...(18) QG2 VAL 20 - HB3 ASN 24 far 0 90 0 - 5.7-6.4 HG2 LYS 26 - HB3 ASN 24 far 0 76 0 - 6.3-8.8 QD2 LEU 76 - HB3 ASN 24 far 0 76 0 - 6.5-7.1 QD2 LEU 76 - HB3 ASN 18 far 0 90 0 - 7.5-9.4 QD2 LEU 76 - HB2 ASN 18 far 0 90 0 - 8.4-10.2 QD1 LEU 12 - HB3 ASN 24 far 0 80 0 - 8.9-13.8 QD1 LEU 79 - HB3 ASN 24 far 0 89 0 - 9.4-11.1 QG2 VAL 20 - HB2 ASN 90 far 0 62 0 - 9.5-31.8 HG2 LYS 26 - HB3 ASN 18 far 0 90 0 - 10.0-12.4 HG2 LYS 26 - HB2 ASN 18 far 0 90 0 - 10.0-13.8 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 + HB3 ASN 18 OK 100 100 100 100 2.2-4.9 4.8=100 HD3 PRO 19 + HB2 ASN 18 OK 100 100 100 100 2.5-5.1 4.8=100 HA ALA 67 - HB2 ASN 90 far 0 58 0 - 6.7-42.7 HD3 PRO 19 - HB3 ASN 24 far 0 90 0 - 9.0-10.4 HA ALA 67 - HB3 ASN 18 far 0 98 0 - 9.9-13.2 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 97 97 100 100 2.7-4.9 4.8=91, 4344/3.0=81...(15) HD2 PRO 19 + HB2 ASN 18 OK 97 97 100 100 1.9-4.9 4.8=91, 4344/3.0=81...(15) HA PRO 19 + HB3 ASN 18 OK 53 71 95 79 4.8-5.6 1456/4.8=45, 3.6/4357=29...(6) HA PRO 19 - HB2 ASN 18 poor 18 71 25 - 4.8-6.2 HA PRO 19 - HB3 ASN 24 far 0 58 0 - 7.3-7.7 HB3 SER 62 - HB2 ASN 90 far 0 40 0 - 8.1-48.8 HD2 PRO 19 - HB3 ASN 24 far 0 84 0 - 9.1-10.4 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 4 assignments used, quality = 0.99: HA LYS 17 + HB3 ASN 18 OK 93 98 100 94 4.4-5.8 43/3.9=89, 1338/1.8=22...(8) HA LYS 17 + HB2 ASN 18 OK 93 98 100 94 4.1-6.0 43/3.9=89, 1338=22...(8) HA3 GLY 59 - HB2 ASN 90 far 6 61 10 - 2.8-40.0 HA PRO 81 - HB2 ASN 90 far 0 30 0 - 7.5-26.1 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 2.8-6.2 4.6/4344=89, 6066/1.8=76...(12) H HIS 15 - HD2 PRO 19 far 9 63 15 - 5.7-11.0 Violated in 1 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: HD22 ASN 18 + HD3 PRO 19 OK 99 99 100 100 2.8-6.1 4.6/4346=81, 6065/58=56...(15) H MET 21 + HD3 PRO 19 OK 97 98 100 99 4.2-5.9 59/58=90, 1020/1444=69...(6) 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 3.7-5.0 2.9/5679=77, 5667=55...(18) H ALA 72 + HB3 PRO 19 OK 77 97 80 100 5.2-6.6 ~5679=56, 5667/1.8=54...(16) H LEU 23 + HB2 PRO 19 OK 62 68 100 91 4.2-4.9 1029/2.3=66, 1028/4.9=39...(4) H LEU 23 + HB3 PRO 19 OK 61 67 100 91 4.9-5.5 1029/2.3=66, 1028/4.9=39...(4) H TYR 70 - HB2 PRO 19 poor 19 76 25 - 5.8-6.7 H TYR 70 - HB3 PRO 19 far 0 75 0 - 6.6-7.6 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 2.6-3.7 3.6/5679=51, 6142=38...(17) H LEU 73 + HB3 PRO 19 OK 97 100 100 97 3.7-4.9 342/6030=36, 6142/1.8=35...(13) 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 = 0.99: HA ASN 18 + HD2 PRO 19 OK 99 99 100 100 2.0-2.4 3.8=89, 4346/1.8=78...(9) 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 = 0.91: HA LEU 12 + HD2 PRO 19 OK 91 97 95 99 2.0-7.9 4347/1.8=84...(10) Violated in 2 structures by 0.17 A. Peak 4346 from cnoeabs.peaks (4.85, 3.79, 50.75 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.98: HA ASN 18 + HD3 PRO 19 OK 98 100 100 98 2.1-2.4 3.8=72, 4344/1.8=64...(10) 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 = 0.70: HA LEU 12 + HD3 PRO 19 OK 70 81 95 92 2.0-7.9 4345/1.8=55, 4.0/4271=39...(9) HA ASP 82 - HD2 PRO 84 far 0 67 0 - 5.7-7.0 Violated in 2 structures by 0.21 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 3.4-4.9 859/6145=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 1.9-3.8 6188/1.8=95, 5574/2.3=88...(17) HB3 LEU 12 + HD2 PRO 19 OK 65 100 65 100 2.4-8.6 3.0/4345=65, 3.1/4353=58...(13) HG2 LYS 68 - HD2 PRO 19 far 0 97 0 - 8.3-11.0 QB ALA 67 - HD2 PRO 19 far 0 99 0 - 8.4-10.2 QB ALA 89 - HD2 PRO 19 far 0 76 0 - 9.0-29.8 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 = 0.95: QG2 THR 13 + HD2 PRO 19 OK 95 100 95 100 2.0-9.4 4374/2.3=86...(16) QG1 VAL 66 - HD2 PRO 19 far 0 87 0 - 6.1-7.5 HG3 LYS 14 - HD2 PRO 19 far 0 100 0 - 7.7-15.1 Violated in 2 structures by 0.23 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 85 85 100 100 4.6-6.5 4365/1456=92...(5) QD2 LEU 73 + HD2 PRO 19 OK 78 78 100 100 2.8-6.3 ~6145=91, ~4376=85...(16) QD2 LEU 87 - HD2 PRO 19 far 13 87 15 - 5.9-21.2 QD2 LEU 85 - HD2 PRO 19 far 0 71 0 - 7.6-20.9 QB ALA 75 - HD2 PRO 19 far 0 99 0 - 8.6-9.9 QD1 LEU 85 - HD2 PRO 19 far 0 63 0 - 8.9-19.1 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 = 0.99: QD1 LEU 12 + HD2 PRO 19 OK 74 99 75 100 3.2-6.8 4267/1.8=94, 2.1/4353=87...(13) QG2 VAL 20 + HD2 PRO 19 OK 72 73 100 98 3.3-5.8 4.0/57=74, 4366/1456=36...(11) QD1 LEU 73 + HD2 PRO 19 OK 67 78 85 100 4.1-7.1 6145/2.3=78, ~6147=77...(16) QG1 VAL 20 + HD2 PRO 19 OK 57 99 60 97 5.5-6.8 1496/57=75, ~4361=45...(9) QD1 LEU 30 - HD2 PRO 19 far 0 90 0 - 9.2-10.2 HG2 LYS 26 - HD2 PRO 19 far 0 99 0 - 9.9-12.1 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 2.2-5.4 4271/1.8=84...(15) QG1 VAL 50 - HD2 PRO 19 far 0 73 0 - 8.3-9.6 Violated in 2 structures by 0.04 A. Peak 4355 from cnoeabs.peaks (1.59, 4.02, 50.75 ppm; 6.10 A): 1 out of 11 assignments used, quality = 0.93: HB2 LEU 12 + HD2 PRO 19 OK 93 97 95 100 2.3-7.2 3.0/4345=94, 3.1/4353=89...(12) HD3 LYS 65 - HD2 PRO 19 far 5 99 5 - 6.2-12.6 HB2 LEU 87 - HD2 PRO 19 far 5 97 5 - 6.5-28.3 HG LEU 87 - HD2 PRO 19 far 4 81 5 - 6.8-26.1 HB2 LYS 68 - HD2 PRO 19 far 0 93 0 - 7.2-9.5 HD2 LYS 65 - HD2 PRO 19 far 0 97 0 - 7.8-12.0 HD2 LYS 14 - HD2 PRO 19 far 0 100 0 - 7.9-16.5 HD3 LYS 14 - HD2 PRO 19 far 0 99 0 - 8.1-16.9 HG LEU 85 - HD2 PRO 19 far 0 90 0 - 9.2-23.2 HG LEU 23 - HD2 PRO 19 far 0 78 0 - 9.5-10.6 HB3 LEU 85 - HD2 PRO 19 far 0 100 0 - 9.9-23.0 Violated in 6 structures by 0.16 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 2.7-4.9 4.8=100 HB2 ASN 18 + HD2 PRO 19 OK 90 90 100 100 1.9-4.9 4.8=100 HE2 LYS 65 - HD2 PRO 19 far 5 99 5 - 5.9-13.5 HE3 LYS 65 - HD2 PRO 19 far 0 97 0 - 7.6-13.6 HE2 LYS 17 - HD2 PRO 19 far 0 60 0 - 7.9-10.7 HE3 LYS 17 - HD2 PRO 19 far 0 85 0 - 8.2-10.9 HB3 ASN 24 - HD2 PRO 19 far 0 87 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 4357 from cnoeabs.peaks (2.85, 3.79, 50.75 ppm; 4.63 A): 2 out of 6 assignments used, quality = 1.00: HB2 ASN 18 + HD3 PRO 19 OK 100 100 100 100 2.5-5.1 4.8=87, 3.0/4346=86...(17) HB3 ASN 18 + HD3 PRO 19 OK 99 99 100 100 2.2-4.9 4.8=87, 3.0/4346=86...(17) HE2 LYS 65 - HD3 PRO 19 far 0 65 0 - 7.5-13.8 HE2 LYS 17 - HD3 PRO 19 far 0 99 0 - 8.0-10.7 HE3 LYS 17 - HD3 PRO 19 far 0 100 0 - 8.5-10.5 HB3 ASN 24 - HD3 PRO 19 far 0 100 0 - 9.0-10.4 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 6 assignments used, quality = 1.00: QB ALA 69 + HD3 PRO 19 OK 99 99 100 100 2.2-4.0 6188=82, 5574/2.3=72...(15) HB3 LEU 12 + HD3 PRO 19 OK 49 100 50 98 2.0-8.1 3.0/4347=57, 3.1/4271=45...(12) QB ALA 89 - HD2 PRO 84 far 0 48 0 - 6.1-16.5 HG2 LYS 68 - HD3 PRO 19 far 0 97 0 - 8.7-11.9 QB ALA 67 - HD3 PRO 19 far 0 99 0 - 8.8-10.5 QB ALA 89 - HD3 PRO 19 far 0 76 0 - 9.3-29.1 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 = 0.95: QG2 THR 13 + HD3 PRO 19 OK 95 100 95 100 1.9-8.8 4374/2.3=85, 4350/1.8=78...(13) HG3 LYS 14 - HD2 PRO 84 far 7 73 10 - 4.8-23.2 QG1 VAL 66 - HD3 PRO 19 far 0 87 0 - 6.5-7.8 QG2 THR 13 - HD2 PRO 84 far 0 72 0 - 7.6-16.9 HG3 LYS 14 - HD3 PRO 19 far 0 100 0 - 7.9-14.6 Violated in 2 structures by 0.20 A. Peak 4360 from cnoeabs.peaks (0.86, 3.79, 50.75 ppm; 5.24 A): 3 out of 11 assignments used, quality = 0.97: QD1 LEU 76 + HD3 PRO 19 OK 79 85 95 98 4.5-6.5 4365/1444=83...(5) QD2 LEU 73 + HD3 PRO 19 OK 78 78 100 100 2.7-5.4 6147/2.3=77, ~6145=75...(16) QD1 LEU 85 + HD2 PRO 84 OK 26 39 80 85 4.3-6.7 5958/3.0=53, 5955/3.6=51 QD2 LEU 87 - HD3 PRO 19 far 4 87 5 - 5.0-20.5 QD2 LEU 87 - HD2 PRO 84 far 3 57 5 - 5.7-12.9 QD2 LEU 85 - HD2 PRO 84 far 2 44 5 - 5.5-8.1 QD2 LEU 85 - HD3 PRO 19 far 0 71 0 - 7.8-22.1 QD2 LEU 73 - HD2 PRO 84 far 0 50 0 - 8.1-17.0 QD1 LEU 76 - HD2 PRO 84 far 0 55 0 - 8.5-14.1 QD1 LEU 85 - HD3 PRO 19 far 0 63 0 - 8.7-20.2 QB ALA 75 - HD3 PRO 19 far 0 99 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 4361 from cnoeabs.peaks (0.73, 3.79, 50.75 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.97: QG2 VAL 20 + HD3 PRO 19 OK 93 100 95 98 3.9-5.5 1501/58=70, 5582/6188=59...(14) QD1 LEU 12 + HD3 PRO 19 OK 56 93 60 100 2.0-7.2 2.1/4271=74, 4267=73...(14) QG1 VAL 20 - HD3 PRO 19 far 9 93 10 - 5.3-6.9 QD2 LEU 76 - HD3 PRO 19 far 0 90 0 - 6.6-8.6 QD2 LEU 76 - HD2 PRO 84 far 0 60 0 - 8.6-12.7 HG2 LYS 26 - HD3 PRO 19 far 0 90 0 - 9.7-11.5 Violated in 2 structures by 0.00 A. Peak 4362 from cnoeabs.peaks (0.66, 3.79, 50.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 12 + HD3 PRO 19 OK 99 99 100 100 2.0-5.5 4271=99, 4258/4346=73...(13) Violated in 2 structures by 0.04 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 3.5-4.4 4384/3.5=71...(17) HB3 LEU 76 - HA PRO 19 far 9 60 15 - 5.6-7.3 HD3 LYS 17 - HA PRO 19 far 4 87 5 - 5.5-8.3 HD2 LYS 17 - HA PRO 19 far 0 87 0 - 6.2-8.5 HG LEU 12 - HA PRO 19 far 0 63 0 - 6.3-9.6 HB3 LYS 26 - HA PRO 19 far 0 65 0 - 7.4-9.0 QB ALA 71 - HA PRO 19 far 0 60 0 - 8.1-8.9 HB2 LEU 85 - HA PRO 19 far 0 78 0 - 9.5-21.3 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 = 0.87: QG2 THR 13 + HA PRO 19 OK 87 92 95 100 2.2-11.1 4277=66, 6206/6048=52...(15) HG3 LYS 14 - HA PRO 19 far 0 97 0 - 7.2-16.9 QG1 VAL 66 - HA PRO 19 far 0 60 0 - 9.1-10.1 Violated in 1 structures by 0.37 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 2.0-3.5 6048=97, 6206/4364=48...(13) QD1 LEU 87 - HA PRO 19 far 0 83 0 - 4.6-18.5 HD3 LYS 26 - HA PRO 19 far 0 71 0 - 6.1-8.5 QB ALA 75 - HA PRO 19 far 0 100 0 - 6.3-8.0 QD2 LEU 87 - HA PRO 19 far 0 60 0 - 6.9-17.8 HD2 LYS 26 - HA PRO 19 far 0 76 0 - 7.0-9.1 QD1 LEU 85 - HA PRO 19 far 0 89 0 - 7.6-17.6 QD2 LEU 30 - HA PRO 19 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 4366 from cnoeabs.peaks (0.74, 3.99, 64.88 ppm; 4.64 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 20 + HA PRO 19 OK 97 99 100 99 5.0-5.4 1501/3.5=78...(10) QD2 LEU 76 + HA PRO 19 OK 78 78 100 100 3.6-5.3 2.1/4365=95...(8) QD1 LEU 12 - HA PRO 19 poor 20 99 20 - 3.3-8.8 QG1 VAL 20 - HA PRO 19 far 0 99 0 - 6.0-6.1 HG2 LYS 26 - HA PRO 19 far 0 97 0 - 6.2-8.1 QD1 LEU 79 - HA PRO 19 far 0 100 0 - 9.3-11.1 Violated in 1 structures by 0.01 A. Peak 4368 from cnoeabs.peaks (3.89, 1.98, 32.46 ppm; 3.78 A): 4 out of 8 assignments used, quality = 0.99: HA LEU 73 + HB2 PRO 19 OK 80 85 100 95 2.1-3.9 ~6138=27, ~6140=26...(14) HA LEU 73 + HB3 PRO 19 OK 79 84 100 94 2.3-4.2 ~6138=27, ~6140=26...(13) HA ALA 69 + HB2 PRO 19 OK 71 71 100 100 3.3-4.1 4386/3.5=42, ~5574=40...(20) HA ALA 69 + HB3 PRO 19 OK 21 70 30 99 4.5-5.4 4386/3.5=42, ~5574=40...(18) HA GLU 22 - HB2 PRO 19 far 0 100 0 - 6.9-8.0 HA GLU 22 - HB3 PRO 19 far 0 100 0 - 6.9-7.9 HA GLU 77 - HB3 PRO 19 far 0 75 0 - 8.0-10.2 HA GLU 77 - HB2 PRO 19 far 0 76 0 - 8.7-10.4 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 2.1-4.1 5576=94, 2.1/5574=91...(15) HA GLU 22 - HG3 PRO 19 far 0 96 0 - 8.6-9.4 HA GLU 77 - HG3 PRO 19 far 0 99 0 - 9.6-11.9 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 = 0.94: QG2 THR 13 + HB3 PRO 19 OK 78 83 95 100 1.9-11.0 4364/2.3=79, 4374/2.3=64...(12) QG2 THR 13 + HB2 PRO 19 OK 74 82 90 100 3.2-12.1 4364/2.3=79, 4374/2.3=64...(12) HG3 LYS 14 - HB3 PRO 19 far 0 90 0 - 7.6-17.2 HG3 LYS 14 - HB2 PRO 19 far 0 90 0 - 9.1-18.4 Violated in 1 structures by 0.30 A. Peak 4371 from cnoeabs.peaks (0.87, 1.98, 32.46 ppm; 3.48 A): 2 out of 16 assignments used, quality = 0.95: QD1 LEU 76 + HB3 PRO 19 OK 78 99 100 80 2.2-3.6 4365/2.3=62...(6) QD1 LEU 76 + HB2 PRO 19 OK 78 98 100 79 2.3-3.6 4365/2.3=62...(6) QD1 LEU 87 - HB3 PRO 19 far 4 83 5 - 3.2-19.5 QD1 LEU 87 - HB2 PRO 19 far 0 82 0 - 4.6-19.8 QD2 LEU 87 - HB3 PRO 19 far 0 60 0 - 5.4-18.7 QB ALA 75 - HB2 PRO 19 far 0 100 0 - 5.4-6.6 QB ALA 75 - HB3 PRO 19 far 0 100 0 - 6.2-7.7 QD2 LEU 87 - HB2 PRO 19 far 0 59 0 - 6.4-18.8 HD3 LYS 26 - HB2 PRO 19 far 0 70 0 - 6.9-10.6 QD1 LEU 85 - HB3 PRO 19 far 0 89 0 - 7.0-17.1 HD3 LYS 26 - HB3 PRO 19 far 0 71 0 - 7.2-10.5 QD1 LEU 85 - HB2 PRO 19 far 0 88 0 - 7.9-17.8 HD2 LYS 26 - HB2 PRO 19 far 0 75 0 - 8.2-11.2 HD2 LYS 26 - HB3 PRO 19 far 0 76 0 - 8.5-11.0 QD2 LEU 30 - HB2 PRO 19 far 0 100 0 - 9.0-9.8 HB3 LEU 30 - HB2 PRO 19 far 0 70 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 4372 from cnoeabs.peaks (0.75, 1.98, 32.46 ppm; 3.90 A): 3 out of 14 assignments used, quality = 0.98: QD1 LEU 73 + HB3 PRO 19 OK 78 78 100 100 3.3-4.8 6145/2.3=58, ~6147=44...(22) QG2 VAL 20 + HB2 PRO 19 OK 68 73 100 93 3.8-4.3 1501/3.5=45...(15) QD1 LEU 73 + HB2 PRO 19 OK 66 77 85 100 3.6-5.0 6145/2.3=58, ~6147=44...(24) QD1 LEU 12 - HB3 PRO 19 far 10 99 10 - 3.4-8.8 QD1 LEU 12 - HB2 PRO 19 far 5 98 5 - 4.6-9.7 QG2 VAL 20 - HB3 PRO 19 far 0 73 0 - 5.0-5.5 QG1 VAL 20 - HB2 PRO 19 far 0 98 0 - 5.6-6.0 QG1 VAL 20 - HB3 PRO 19 far 0 99 0 - 6.7-7.0 QD1 LEU 30 - HB2 PRO 19 far 0 90 0 - 6.9-7.5 HG2 LYS 26 - HB3 PRO 19 far 0 99 0 - 7.5-8.8 HG2 LYS 26 - HB2 PRO 19 far 0 99 0 - 7.5-8.7 QD1 LEU 30 - HB3 PRO 19 far 0 90 0 - 8.1-8.6 QD1 LEU 79 - HB2 PRO 19 far 0 88 0 - 9.0-10.9 QD1 LEU 79 - HB3 PRO 19 far 0 89 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 4373 from cnoeabs.peaks (1.08, 1.96, 28.00 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.74: QG2 THR 13 + HG2 PRO 19 OK 74 83 90 100 3.1-11.1 4374/1.8=81, 4364/3.8=66...(10) Violated in 6 structures by 0.40 A. Peak 4374 from cnoeabs.peaks (1.09, 1.87, 28.00 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.92: QG2 THR 13 + HG3 PRO 19 OK 92 97 95 100 2.7-10.3 4373/1.8=64, 4364/3.8=58...(12) QG1 VAL 66 - HG3 PRO 19 far 0 73 0 - 5.9-6.8 HG3 LYS 14 - HG3 PRO 19 far 0 99 0 - 9.1-16.6 Violated in 4 structures by 0.37 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 1.9-4.0 6147=98, 2.1/6145=86...(17) QD2 LEU 87 - HG3 PRO 19 far 0 100 0 - 5.1-20.6 QD2 LEU 85 - HG3 PRO 19 far 0 100 0 - 7.2-20.4 QB ALA 75 - HG3 PRO 19 far 0 60 0 - 7.3-8.3 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 = 0.89: QD1 LEU 73 + HG3 PRO 19 OK 89 99 90 100 2.4-5.7 6145=99, 2.1/6147=81...(17) QD1 LEU 12 - HG3 PRO 19 far 11 73 15 - 3.8-8.2 QG1 VAL 20 - HG3 PRO 19 far 0 73 0 - 5.3-6.7 QD1 LEU 23 - HG3 PRO 19 far 0 87 0 - 6.8-8.3 QD1 LEU 30 - HG3 PRO 19 far 0 100 0 - 8.5-9.4 HG2 LYS 26 - HG3 PRO 19 far 0 78 0 - 9.8-11.0 Violated in 5 structures by 0.23 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 2.0-3.1 5574=93, 4379/1.8=76...(13) HB3 LEU 12 - HG3 PRO 19 poor 20 100 20 - 3.8-10.1 QB ALA 89 - HG3 PRO 19 far 0 89 0 - 7.2-28.9 HG2 LYS 68 - HG3 PRO 19 far 0 100 0 - 7.8-10.7 QB ALA 67 - HG3 PRO 19 far 0 100 0 - 8.0-9.2 HG2 LYS 91 - HG3 PRO 19 far 0 78 0 - 9.3-31.8 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 3.1-4.6 4380/1.8=77, 4384/56=59...(12) QB ALA 71 - HG3 PRO 19 far 0 73 0 - 6.4-7.3 HD3 LYS 17 - HG3 PRO 19 far 0 95 0 - 8.6-11.4 HB2 LEU 85 - HG3 PRO 19 far 0 89 0 - 8.6-22.1 HD2 LYS 17 - HG3 PRO 19 far 0 95 0 - 9.3-11.4 Violated in 2 structures by 0.02 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 2.0-2.8 4377/1.8=73, 6188/2.3=65...(20) HB3 LEU 12 - HG2 PRO 19 far 5 99 5 - 4.4-10.7 HG2 LYS 68 - HG2 PRO 19 far 0 100 0 - 7.0-9.6 QB ALA 89 - HG2 PRO 19 far 0 96 0 - 7.9-29.0 QB ALA 67 - HG2 PRO 19 far 0 100 0 - 7.9-8.9 QB ALA 86 - HG2 PRO 19 far 0 65 0 - 8.4-22.8 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 4 assignments used, quality = 0.98: QB ALA 72 + HG2 PRO 19 OK 98 98 100 100 2.3-4.4 4378/1.8=77...(20) QB ALA 71 - HG2 PRO 19 far 0 87 0 - 5.8-7.6 HD3 LYS 17 - HG2 PRO 19 far 0 99 0 - 8.6-11.4 HD2 LYS 17 - HG2 PRO 19 far 0 99 0 - 9.0-11.2 Violated in 1 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 3.9-4.2 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 5 assignments used, quality = 0.98: QD2 LEU 23 + HA VAL 20 OK 98 99 100 99 3.2-4.3 4478/4389=73...(8) QD1 LEU 76 - HA VAL 20 poor 12 73 35 45 4.6-5.9 5673/4389=31...(4) HB3 LEU 30 - HA VAL 20 far 0 99 0 - 7.1-8.0 HD3 LYS 26 - HA VAL 20 far 0 99 0 - 7.6-10.3 QD1 LEU 87 - HA VAL 20 far 0 96 0 - 7.7-20.5 Violated in 1 structures by 0.01 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 1.9-2.5 5682=79, 4400/3.2=46...(20) HD3 LYS 17 - HA VAL 20 far 0 76 0 - 8.1-11.4 HB3 LEU 76 - HA VAL 20 far 0 73 0 - 8.5-9.6 HD2 LYS 17 - HA VAL 20 far 0 76 0 - 9.2-11.7 HG LEU 12 - HA VAL 20 far 0 76 0 - 9.5-12.2 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 3.6-4.7 5575/3.2=89...(13) HA GLU 22 - HA VAL 20 far 0 96 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 4391 from cnoeabs.peaks (3.96, 3.38, 65.78 ppm; 4.68 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 72 + HA VAL 20 OK 100 100 100 100 4.3-5.1 2.1/4389=99...(15) HA PRO 19 + HA VAL 20 OK 58 60 100 96 4.8-4.9 1029/4149=39...(11) HA LEU 23 - HA VAL 20 far 0 65 0 - 5.7-6.4 HA ALA 71 - HA VAL 20 far 0 99 0 - 7.9-8.5 HA LEU 76 - HA VAL 20 far 0 87 0 - 8.8-9.6 HA GLU 25 - HA VAL 20 far 0 93 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 4394 from cnoeabs.peaks (2.87, 0.74, 20.54 ppm; 4.61 A): 4 out of 9 assignments used, quality = 1.00: HB3 ASN 18 + QG1 VAL 20 OK 94 97 100 97 4.1-5.4 3.5/3839=25, 4429/4.3=25...(20) HB3 ASN 24 + QG1 VAL 20 OK 93 95 100 98 3.6-4.3 3.5/4406=63, 3.5/4415=61...(9) HB3 TYR 32 + QG1 VAL 20 OK 72 93 80 97 4.5-6.0 2.5/4407=58, 4.4/4408=57...(9) HB2 ASN 18 + QG1 VAL 20 OK 42 97 45 96 4.3-6.0 3.5/3839=25...(20) HE2 LYS 65 - QG1 VAL 20 poor 8 97 30 27 4.4-9.8 5.8/5456=25, 5554/4398=1 HE3 LYS 65 - QG1 VAL 20 far 5 92 5 - 5.4-9.8 HE2 LYS 17 - QG1 VAL 20 far 0 73 0 - 7.3-11.6 HE3 LYS 17 - QG1 VAL 20 far 0 93 0 - 8.6-11.7 HB3 ASN 63 - QG1 VAL 20 far 0 99 0 - 8.8-12.2 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 3 assignments used, quality = 0.98: HE2 LYS 68 + QG1 VAL 20 OK 98 99 100 99 2.3-3.8 4399/2.1=56, 5565=46...(16) HG2 GLU 25 - QG1 VAL 20 far 0 100 0 - 6.9-9.9 HG2 GLU 33 - QG1 VAL 20 far 0 100 0 - 8.5-11.3 Violated in 1 structures by 0.00 A. Peak 4396 from cnoeabs.peaks (1.48, 0.74, 20.54 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 72 + QG1 VAL 20 OK 94 95 100 100 3.2-4.0 4400/2.1=84, 4389/3.2=72...(15) HD3 LYS 17 - QG1 VAL 20 far 0 60 0 - 6.7-10.0 HD2 LYS 64 - QG1 VAL 20 far 0 71 0 - 7.2-10.4 HD2 LYS 17 - QG1 VAL 20 far 0 60 0 - 7.7-10.6 HG LEU 12 - QG1 VAL 20 far 0 89 0 - 8.6-10.7 HB3 LEU 76 - QG1 VAL 20 far 0 87 0 - 9.6-10.5 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 2.9-3.7 3096/4395=52...(17) HB VAL 50 - QG1 VAL 20 far 9 90 10 - 5.3-6.3 HG3 LYS 31 - QG1 VAL 20 far 0 98 0 - 7.9-9.9 Violated in 0 structures by 0.00 A. Peak 4398 from cnoeabs.peaks (1.23, 0.74, 20.54 ppm; 4.18 A): 2 out of 5 assignments used, quality = 1.00: HD3 LYS 68 + QG1 VAL 20 OK 100 100 100 100 4.0-4.8 3.0/4395=69, 3.5/4397=49...(23) HD2 LYS 68 + QG1 VAL 20 OK 95 100 95 100 4.3-5.2 3.0/4395=69, 3.5/4397=49...(23) HG2 LYS 17 - QG1 VAL 20 far 0 97 0 - 7.5-10.7 HG3 LYS 26 - QG1 VAL 20 far 0 78 0 - 7.8-10.4 QD1 LEU 34 - QG1 VAL 20 far 0 97 0 - 8.7-9.7 Violated in 9 structures by 0.05 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 2.4-4.4 4395/2.1=85, 5565=50...(18) HG2 GLU 25 - QG2 VAL 20 far 0 100 0 - 8.7-11.1 HG2 GLU 33 - QG2 VAL 20 far 0 100 0 - 8.8-11.0 HG2 GLU 77 - QG2 VAL 20 far 0 100 0 - 9.5-10.7 Violated in 1 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 = 0.99: QB ALA 72 + QG2 VAL 20 OK 99 100 100 99 1.8-2.9 5674=69, 4389/3.2=44...(18) QB ALA 71 - QG2 VAL 20 far 0 60 0 - 4.2-4.7 HG LEU 12 - QG2 VAL 20 far 0 63 0 - 7.0-9.5 HD3 LYS 17 - QG2 VAL 20 far 0 87 0 - 7.7-10.7 HB3 LEU 76 - QG2 VAL 20 far 0 60 0 - 8.6-9.7 HD2 LYS 17 - QG2 VAL 20 far 0 87 0 - 8.7-11.0 HB3 LYS 26 - QG2 VAL 20 far 0 65 0 - 9.1-10.1 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 2.1-3.5 5582=99, 2.1/4404=73...(17) HG2 LYS 68 + QG2 VAL 20 OK 71 97 75 98 2.8-4.6 2.9/4402=50, 3.7/4399=33...(18) QB ALA 67 - QG2 VAL 20 far 0 99 0 - 5.5-6.1 HB3 LEU 12 - QG2 VAL 20 far 0 100 0 - 5.7-10.2 HB2 LYS 64 - QG2 VAL 20 far 0 89 0 - 6.5-9.0 QB ALA 89 - QG2 VAL 20 far 0 76 0 - 7.9-25.2 HG2 LYS 31 - QG2 VAL 20 far 0 60 0 - 8.4-10.1 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 1.9-2.3 6047=38, 1.8/5543=37...(20) HG3 LYS 65 - QG2 VAL 20 far 5 100 5 - 4.2-7.4 HB3 LEU 23 - QG2 VAL 20 far 0 99 0 - 5.2-6.4 HG2 LYS 17 - QG2 VAL 20 far 0 65 0 - 7.7-10.8 HG3 LYS 17 - QG2 VAL 20 far 0 100 0 - 7.7-11.2 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 3.5-4.2 3.0/4402=92, 3.0/5542=85...(21) 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 1.9-2.3 5575=92, 2.1/5582=56...(12) HA GLU 22 - QG2 VAL 20 far 0 63 0 - 7.4-8.0 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 2.7-3.6 4408/3.2=89, 4410/3.2=75...(13) Violated in 0 structures by 0.00 A. Peak 4406 from cnoeabs.peaks (6.98, 0.74, 20.54 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.51: HD22 ASN 24 + QG1 VAL 20 OK 51 100 55 93 4.1-6.8 1.7/4415=73...(5) HD2 HIS 10 - QG1 VAL 20 far 0 65 0 - 7.3-12.3 Violated in 17 structures by 1.05 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 3.3-4.5 2.2/4408=97, 4409/2.1=80...(18) QE TYR 70 - QG1 VAL 20 far 0 83 0 - 9.6-10.2 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 2.6-3.6 4410/2.1=54...(19) 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 3.1-4.2 2.2/4410=87, 4407/2.1=74...(20) QE TYR 70 - QG2 VAL 20 far 0 92 0 - 7.2-8.0 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 1.9-3.1 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 4.0-4.8 5542=100, 1000/6203=92...(14) 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 3.4-4.0 5669=100, 2.9/4400=86...(18) H TYR 70 + QG2 VAL 20 OK 86 87 100 99 4.3-5.0 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 4.2-5.0 1033/4432=63...(11) Violated in 5 structures by 0.01 A. Peak 4415 from cnoeabs.peaks (7.87, 0.74, 20.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.58: HD21 ASN 24 + QG1 VAL 20 OK 58 100 60 97 3.2-7.0 1.7/4406=83, 4500=49...(5) H LYS 65 - QG1 VAL 20 far 0 65 0 - 6.8-8.5 H LEU 12 - QG1 VAL 20 far 0 90 0 - 8.8-11.5 Violated in 8 structures by 0.83 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 4.6-5.3 4447=98, 64/4.3=92...(13) Violated in 0 structures by 0.00 A. Peak 4417 from cnoeabs.peaks (8.36, 0.74, 20.54 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.91: H ALA 72 + QG1 VAL 20 OK 73 97 75 100 5.3-6.2 5669/2.1=96, 2.9/4396=85...(11) H LEU 23 + QG1 VAL 20 OK 68 68 100 99 5.0-5.6 4.6/4447=57, 4.6/4414=54...(9) H TYR 70 - QG1 VAL 20 far 0 76 0 - 6.9-7.5 Violated in 1 structures by 0.00 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 - 7.8-8.9 Violated in 20 structures by 3.23 A. Peak 4421 from cnoeabs.peaks (6.98, 4.14, 57.74 ppm; 5.74 A): 1 out of 2 assignments used, quality = 0.95: HD22 ASN 24 + HA MET 21 OK 95 100 95 100 4.8-6.6 1.7/4422=98, 3.5/4157=96...(12) HD2 HIS 10 - HA MET 21 far 0 65 0 - 9.8-15.5 Violated in 9 structures by 0.27 A. Peak 4422 from cnoeabs.peaks (7.88, 4.14, 57.74 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.57: HD21 ASN 24 + HA MET 21 OK 57 96 60 100 3.0-6.2 4494=94, 3.5/4157=79...(13) Violated in 8 structures by 0.55 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 3.7-5.1 59/575=89, 4425/1.8=72...(11) H LYS 17 - HG2 MET 21 far 5 97 5 - 5.9-9.5 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 = 0.84: HD21 ASN 18 + HG2 MET 21 OK 78 78 100 100 2.9-6.2 1.7/4330=86, 4427/3.4=78...(19) HD21 ASN 24 + HG2 MET 21 OK 26 63 45 91 6.0-9.7 4422/1528=70...(5) Violated in 0 structures by 0.00 A. Peak 4425 from cnoeabs.peaks (7.60, 2.46, 32.07 ppm; 5.57 A): 1 out of 2 assignments used, quality = 1.00: H VAL 20 + HG3 MET 21 OK 100 100 100 100 3.8-5.7 59/576=92, 4423/1.8=79...(11) H LYS 17 - HG3 MET 21 far 0 100 0 - 6.9-11.0 Violated in 3 structures by 0.01 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 4.9-5.8 59/574=97, 1019/67=85...(10) H LYS 17 - HB3 MET 21 far 5 100 5 - 5.8-10.5 Violated in 1 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 2.4-4.8 4323=87, 1.7/4326=74...(14) H HIS 15 - QE MET 21 far 0 63 0 - 7.6-10.8 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 5.2-5.6 59/3.0=99, 1019/3.6=80...(8) H LYS 17 - HA MET 21 far 0 100 0 - 8.6-11.3 Violated in 2 structures by 0.01 A. Peak 4431 from cnoeabs.peaks (1.94, 4.14, 57.74 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 20 + HA MET 21 OK 100 100 100 100 4.3-4.8 61/3.0=92, 2.1/4432=90...(12) HB3 GLU 22 + HA MET 21 OK 83 100 85 98 5.5-5.9 581/3.6=84, 3.0/4448=62...(5) HG2 PRO 19 - HA MET 21 far 0 89 0 - 7.2-9.2 QE MET 48 - HA MET 21 far 0 96 0 - 9.9-10.7 Violated in 0 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 2.9-3.8 4447/3.6=45, ~61=42...(20) QG2 VAL 20 - HA MET 21 far 0 100 0 - 5.3-5.5 QD2 LEU 76 - HA MET 21 far 0 90 0 - 7.0-7.7 HG2 LYS 26 - HA MET 21 far 0 90 0 - 7.4-9.9 QD1 LEU 12 - HA MET 21 far 0 93 0 - 7.4-12.1 Violated in 0 structures by 0.00 A. Peak 4433 from cnoeabs.peaks (2.86, 2.06, 32.01 ppm; 3.94 A): 2 out of 7 assignments used, quality = 0.69: HB3 ASN 24 + HB2 MET 21 OK 48 100 50 97 4.3-5.3 4159/3.0=68, ~4157=42...(10) HB3 ASN 18 + HB2 MET 21 OK 39 100 40 98 3.6-6.4 4434/1.8=47, 4436/2.9=32...(19) HB2 ASN 18 - HB2 MET 21 far 5 100 5 - 4.8-7.3 HE2 LYS 17 - HB2 MET 21 lone 3 95 25 13 3.7-9.3 4440/4.2=7, 3.0/6118=6 HE3 LYS 17 - HB2 MET 21 far 0 100 0 - 4.9-9.8 HE2 LYS 65 - HB2 MET 21 far 0 78 0 - 8.6-14.7 HE3 LYS 65 - HB2 MET 21 far 0 68 0 - 9.8-15.2 Violated in 17 structures by 0.35 A. Peak 4434 from cnoeabs.peaks (2.86, 2.15, 32.01 ppm; 4.01 A): 2 out of 7 assignments used, quality = 0.99: HB3 ASN 18 + HB3 MET 21 OK 99 100 100 99 2.1-4.7 4335=53, 4433/1.8=33...(21) HB2 ASN 18 + HB3 MET 21 OK 54 100 55 99 3.6-5.7 1.8/4335=43, 4335=35...(22) HE2 LYS 17 - HB3 MET 21 poor 17 87 20 - 3.9-8.3 HE3 LYS 17 - HB3 MET 21 far 0 99 0 - 4.9-9.2 HB3 ASN 24 - HB3 MET 21 far 0 99 0 - 5.0-5.9 HE2 LYS 65 - HB3 MET 21 far 0 89 0 - 8.0-14.2 HE3 LYS 65 - HB3 MET 21 far 0 81 0 - 9.5-14.7 Violated in 4 structures by 0.05 A. Peak 4435 from cnoeabs.peaks (2.86, 2.63, 32.07 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: HB3 ASN 18 + HG2 MET 21 OK 99 100 100 99 2.0-4.2 4436/1.8=43, 4434/2.9=40...(22) HB2 ASN 18 + HG2 MET 21 OK 94 100 95 99 2.4-5.1 4436/1.8=31, ~4436=30...(22) HE2 LYS 17 - HG2 MET 21 poor 17 87 20 - 4.3-10.0 HB3 ASN 24 - HG2 MET 21 far 0 99 0 - 5.7-6.5 HE2 LYS 65 - HG2 MET 21 far 0 89 0 - 5.7-14.3 HE3 LYS 17 - HG2 MET 21 far 0 99 0 - 6.0-10.0 HE3 LYS 65 - HG2 MET 21 far 0 81 0 - 7.1-14.4 Violated in 0 structures by 0.00 A. Peak 4436 from cnoeabs.peaks (2.86, 2.46, 32.07 ppm; 4.14 A): 2 out of 8 assignments used, quality = 0.98: HB3 ASN 18 + HG3 MET 21 OK 95 100 95 100 1.9-5.6 6029=51, 4434/2.9=41...(24) HB2 ASN 18 + HG3 MET 21 OK 70 100 70 100 2.4-6.7 1.8/6029=40, 6029=38...(24) HB3 ASN 24 - HG3 MET 21 far 10 100 10 - 4.7-6.4 HE2 LYS 17 - HG3 MET 21 far 9 95 10 - 3.0-10.9 HE3 LYS 17 - HG3 MET 21 far 5 100 5 - 4.6-11.1 HE2 LYS 65 - HG3 MET 21 far 0 78 0 - 6.4-14.2 HE3 LYS 65 - HG3 MET 21 far 0 68 0 - 7.5-13.0 HB3 TYR 32 - HG3 MET 21 far 0 100 0 - 9.6-12.8 Violated in 2 structures by 0.09 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 2.3-5.0 2.1/6073=68...(16) QG2 VAL 20 + HG3 MET 21 OK 85 100 85 100 4.8-6.0 2.1/6073=68, 4.3/576=59...(13) QD1 LEU 12 - HG3 MET 21 far 9 93 10 - 5.4-11.3 QD2 LEU 76 - HG3 MET 21 far 0 90 0 - 7.1-9.5 HG2 LYS 26 - HG3 MET 21 far 0 90 0 - 7.6-12.2 Violated in 3 structures by 0.01 A. Peak 4438 from cnoeabs.peaks (0.73, 2.63, 32.07 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 20 + HG2 MET 21 OK 93 93 100 100 3.0-5.1 2.1/6072=66...(16) QG2 VAL 20 + HG2 MET 21 OK 90 100 90 100 4.4-6.2 2.1/6072=66, 4.3/575=59...(14) QD1 LEU 12 - HG2 MET 21 far 14 93 15 - 5.2-9.8 QD2 LEU 76 - HG2 MET 21 far 0 90 0 - 6.7-9.4 HG2 LYS 26 - HG2 MET 21 far 0 90 0 - 8.5-11.6 Violated in 2 structures by 0.01 A. Peak 4439 from cnoeabs.peaks (0.74, 2.15, 32.01 ppm; 5.24 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 20 + HB3 MET 21 OK 100 100 100 100 3.5-5.4 4432/3.0=81, 4.3/574=78...(15) QG2 VAL 20 + HB3 MET 21 OK 52 95 55 100 5.7-6.3 4.3/574=78, ~4432=60...(13) QD1 LEU 12 - HB3 MET 21 far 10 100 10 - 5.7-10.2 QD2 LEU 76 - HB3 MET 21 far 0 65 0 - 7.1-9.1 QD1 LEU 30 - HB3 MET 21 far 0 65 0 - 7.7-8.5 HG2 LYS 26 - HB3 MET 21 far 0 100 0 - 8.8-10.6 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 5 assignments used, quality = 0.98: HB2 ASN 18 + QE MET 21 OK 84 90 95 98 1.9-4.8 3.5/4323=34, 4333=34...(20) HB3 ASN 18 + QE MET 21 OK 83 89 95 98 1.9-4.8 4333=34, 3.5/4323=34...(21) HE2 LYS 17 + QE MET 21 OK 41 100 55 75 2.1-6.8 3.0/4443=36, 3.9/4442=27...(7) HE3 LYS 17 - QE MET 21 poor 19 95 20 - 3.5-6.8 HB3 ASN 24 - QE MET 21 far 0 93 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 4441 from cnoeabs.peaks (0.73, 2.06, 17.06 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.82: QG1 VAL 20 + QE MET 21 OK 82 85 100 97 4.4-5.1 4432/1542=41, ~6073=29...(15) QG2 VAL 20 - QE MET 21 far 15 100 15 - 4.9-6.0 QD1 LEU 12 - QE MET 21 lone 3 85 35 11 3.6-7.8 4325/4323=5, 4329/4326=2...(4) QD2 LEU 76 - QE MET 21 far 0 97 0 - 7.8-9.2 HG2 LYS 26 - QE MET 21 far 0 81 0 - 9.6-10.7 Violated in 20 structures by 0.37 A. Peak 4442 from cnoeabs.peaks (1.25, 2.06, 17.06 ppm; 4.28 A): 2 out of 6 assignments used, quality = 0.70: HG2 LYS 17 + QE MET 21 OK 57 97 70 84 3.7-6.4 3.0/4443=43, 2.9/6123=35...(6) HG3 LYS 17 + QE MET 21 OK 31 81 45 84 2.9-6.8 3.0/4443=43, 2.9/6123=35...(6) HG3 LYS 65 - QE MET 21 far 0 93 0 - 6.0-9.3 HB3 LEU 23 - QE MET 21 far 0 97 0 - 8.1-9.1 HD3 LYS 68 - QE MET 21 far 0 76 0 - 8.3-9.6 HD2 LYS 68 - QE MET 21 far 0 73 0 - 9.1-10.5 Violated in 8 structures by 0.27 A. Peak 4443 from cnoeabs.peaks (1.49, 2.06, 17.06 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.67: HD3 LYS 17 + QE MET 21 OK 55 87 70 90 2.3-6.0 6118=47, 3.0/4442=38...(9) HD2 LYS 17 + QE MET 21 OK 27 87 35 89 3.3-6.7 1.8/6118=42, 3.0/4442=38...(8) HG LEU 12 - QE MET 21 far 3 63 5 - 4.8-9.0 QB ALA 72 - QE MET 21 far 0 100 0 - 6.4-7.4 QB ALA 71 - QE MET 21 far 0 60 0 - 9.6-10.5 Violated in 10 structures by 0.33 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 - 6.2-9.8 Violated in 20 structures by 3.36 A. Peak 4448 from cnoeabs.peaks (4.14, 3.89, 59.27 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.99: HA MET 21 + HA GLU 22 OK 99 99 100 100 4.7-4.9 1033/1031=69...(15) 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 6 assignments used, quality = 0.96: QD2 LEU 76 + HA GLU 22 OK 90 90 100 100 4.7-5.7 4468/72=85, 4455/3.0=73...(9) HG2 LYS 26 + HA GLU 22 OK 60 90 100 66 4.5-6.0 4452/3.0=34...(6) QD1 LEU 12 - HA GLU 22 far 5 93 5 - 5.9-11.4 QG1 VAL 20 - HA GLU 22 far 0 93 0 - 6.4-7.1 QG2 VAL 20 - HA GLU 22 far 0 100 0 - 7.4-8.0 QD1 LEU 79 - HA GLU 22 far 0 100 0 - 9.9-11.7 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 = 0.82: QG2 THR 13 + HB2 GLU 22 OK 82 92 90 99 4.0-12.0 4453/1.8=76...(6) HG3 LYS 14 - HB2 GLU 22 far 0 97 0 - 6.8-17.3 Violated in 17 structures by 0.70 A. Peak 4451 from cnoeabs.peaks (0.88, 1.84, 29.30 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 76 + HB2 GLU 22 OK 99 100 100 99 3.3-4.5 4454/1.8=54...(13) HD3 LYS 26 + HB2 GLU 22 OK 63 92 100 69 3.0-4.7 3.0/4452=20, ~4459=20...(9) QD1 LEU 87 - HB2 GLU 22 far 0 97 0 - 6.4-19.8 QB ALA 75 - HB2 GLU 22 far 0 93 0 - 7.6-9.6 QD1 LEU 85 - HB2 GLU 22 far 0 99 0 - 8.3-17.4 QD2 LEU 30 - HB2 GLU 22 far 0 93 0 - 8.9-10.3 Violated in 1 structures by 0.00 A. Peak 4452 from cnoeabs.peaks (0.73, 1.84, 29.30 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 76 + HB2 GLU 22 OK 90 90 100 100 3.2-5.1 4455/1.8=77, 4468/73=77...(12) HG2 LYS 26 + HB2 GLU 22 OK 76 90 95 88 3.9-5.8 ~4459=41, 3.0/4451=31...(10) QD1 LEU 12 - HB2 GLU 22 far 5 93 5 - 4.5-10.4 QG1 VAL 20 - HB2 GLU 22 far 0 93 0 - 7.2-8.1 QG2 VAL 20 - HB2 GLU 22 far 0 100 0 - 7.5-8.4 QD1 LEU 79 - HB2 GLU 22 far 0 100 0 - 9.4-11.2 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 = 0.79: QG2 THR 13 + HB3 GLU 22 OK 79 83 95 100 3.6-11.4 4450/1.8=82...(8) QG2 THR 13 - HB2 GLU 77 far 0 65 0 - 6.1-18.3 HG3 LYS 14 - HB2 GLU 77 far 0 72 0 - 6.1-26.0 HG3 LYS 14 - HB3 GLU 22 far 0 90 0 - 6.9-16.8 Violated in 3 structures by 0.36 A. Peak 4454 from cnoeabs.peaks (0.88, 1.94, 29.30 ppm; 3.95 A): 1 out of 12 assignments used, quality = 1.00: QD1 LEU 76 + HB3 GLU 22 OK 100 100 100 100 2.5-4.5 2.1/4455=57...(12) HD3 LYS 26 - HB3 GLU 22 poor 19 83 30 76 3.5-6.0 4451/1.8=30, ~4459=21...(9) QD1 LEU 85 - HB2 GLU 77 poor 12 78 45 34 3.4-13.5 ~5800=24, ~4507=3...(5) QD1 LEU 87 - HB2 GLU 77 far 4 74 5 - 3.2-18.5 HD2 LYS 26 - HB3 GLU 22 far 3 63 5 - 4.4-7.5 QD1 LEU 87 - HB3 GLU 22 far 0 92 0 - 5.8-19.8 QB ALA 75 - HB3 GLU 22 far 0 98 0 - 6.6-9.6 QB ALA 75 - HB2 GLU 77 far 0 81 0 - 6.7-7.3 QD1 LEU 76 - HB2 GLU 77 far 0 85 0 - 6.8-7.1 QD2 LEU 30 - HB3 GLU 22 far 0 98 0 - 8.3-10.5 QD1 LEU 85 - HB3 GLU 22 far 0 96 0 - 8.3-18.2 HB3 LEU 30 - HB3 GLU 22 far 0 83 0 - 9.9-12.4 Violated in 16 structures by 0.23 A. Peak 4455 from cnoeabs.peaks (0.72, 1.94, 29.30 ppm; 4.56 A): 1 out of 11 assignments used, quality = 0.79: QD2 LEU 76 + HB3 GLU 22 OK 79 99 80 100 3.0-5.6 5772/3.0=80, 4468/74=75...(11) QD1 LEU 12 - HB3 GLU 22 far 7 73 10 - 3.6-9.9 HG2 LYS 26 - HB3 GLU 22 far 7 68 10 - 5.3-6.8 QG1 VAL 20 - HB3 GLU 22 far 0 73 0 - 6.1-7.1 QG2 VAL 20 - HB3 GLU 22 far 0 99 0 - 6.1-7.7 QD2 LEU 76 - HB2 GLU 77 far 0 84 0 - 7.1-7.4 QG1 VAL 50 - HB3 GLU 22 far 0 71 0 - 8.0-10.4 QD1 LEU 79 - HB2 GLU 77 far 0 74 0 - 8.5-8.9 QD1 LEU 79 - HB3 GLU 22 far 0 92 0 - 9.0-12.2 QG1 VAL 50 - HB2 GLU 77 far 0 54 0 - 9.0-9.9 QD1 LEU 12 - HB2 GLU 77 far 0 56 0 - 9.3-16.2 Violated in 16 structures by 0.44 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 2.0-4.5 4146/1569=80...(9) HA GLU 25 - HG2 GLU 22 far 0 99 0 - 6.7-9.0 HA ALA 72 - HG2 GLU 22 far 0 87 0 - 7.2-8.5 HA3 GLY 16 - HG2 GLU 22 far 0 99 0 - 8.1-12.7 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 1.9-3.0 4146/1565=86...(9) HA ALA 72 - HG3 GLU 22 far 0 60 0 - 6.5-8.5 HA GLU 25 - HG3 GLU 22 far 0 87 0 - 7.8-9.5 HA3 GLY 16 - HG3 GLU 22 far 0 87 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 4458 from cnoeabs.peaks (1.51, 2.12, 36.01 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.77: QB ALA 72 + HG3 GLU 22 OK 77 93 100 82 3.9-5.5 6119/1.8=40...(6) HB3 LYS 26 - HG3 GLU 22 far 10 97 10 - 5.1-7.5 HD3 LYS 17 - HG3 GLU 22 far 5 100 5 - 4.8-7.9 HD2 LYS 17 - HG3 GLU 22 far 0 100 0 - 5.7-8.1 QB ALA 71 - HG3 GLU 22 far 0 95 0 - 8.5-10.3 HG3 ARG 27 - HG3 GLU 22 far 0 97 0 - 9.3-12.3 HB3 LEU 87 - HG3 GLU 22 far 0 71 0 - 9.4-22.9 Violated in 3 structures by 0.05 A. Peak 4459 from cnoeabs.peaks (1.21, 2.12, 36.01 ppm; 5.26 A): 1 out of 4 assignments used, quality = 0.93: HG3 LYS 26 + HG3 GLU 22 OK 93 99 95 99 3.2-7.5 6114/4462=76, 6161=47...(10) HG2 LYS 17 - HG3 GLU 22 far 7 65 10 - 4.4-9.0 HG2 LYS 14 - HG3 GLU 22 far 0 97 0 - 7.3-19.2 QG2 THR 83 - HG3 GLU 22 far 0 100 0 - 7.4-14.3 Violated in 1 structures by 0.11 A. Peak 4460 from cnoeabs.peaks (1.10, 2.12, 36.01 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 13 + HG3 GLU 22 OK 95 100 95 100 2.9-12.9 6153/1.8=85, 4450/3.0=68...(7) HG3 LYS 14 - HG3 GLU 22 far 0 100 0 - 7.8-18.9 Violated in 1 structures by 0.39 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 1.9-3.4 2.1/4462=69, ~5772=55...(13) HD3 LYS 26 - HG3 GLU 22 poor 19 71 35 78 3.7-6.7 3.0/4459=40, 4451/3.0=23...(7) HD2 LYS 26 - HG3 GLU 22 far 0 76 0 - 5.2-7.6 QD1 LEU 87 - HG3 GLU 22 far 0 83 0 - 5.9-18.5 QB ALA 75 - HG3 GLU 22 far 0 100 0 - 6.0-8.4 QD1 LEU 85 - HG3 GLU 22 far 0 89 0 - 7.1-17.3 QD2 LEU 30 - HG3 GLU 22 far 0 100 0 - 8.2-10.3 QD2 LEU 87 - HG3 GLU 22 far 0 60 0 - 8.4-17.1 HB3 LEU 30 - HG3 GLU 22 far 0 71 0 - 9.7-12.2 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 2.1-4.5 5772/1.8=87, 2.1/4461=63...(13) QG2 VAL 20 - HG3 GLU 22 far 0 73 0 - 5.7-7.1 QG1 VAL 50 - HG3 GLU 22 far 0 98 0 - 7.5-9.7 Violated in 2 structures by 0.02 A. Peak 4463 from cnoeabs.peaks (1.10, 2.07, 36.01 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.90: QG2 THR 13 + HG2 GLU 22 OK 90 100 90 100 3.3-13.4 6153=95, 4460/1.8=74...(8) HG3 LYS 14 - HG2 GLU 22 far 0 100 0 - 7.7-19.4 Violated in 10 structures by 0.53 A. Peak 4464 from cnoeabs.peaks (0.86, 2.07, 36.01 ppm; 4.08 A): 2 out of 8 assignments used, quality = 0.91: QD1 LEU 76 + HG2 GLU 22 OK 84 85 100 99 1.9-4.0 2.1/5772=74, 4461/1.8=59...(10) HD2 LYS 26 + HG2 GLU 22 OK 41 96 50 86 3.6-6.1 ~4459=30, 3.0/4528=27...(10) QD2 LEU 73 - HG2 GLU 22 far 4 78 5 - 4.9-8.5 QB ALA 75 - HG2 GLU 22 far 0 99 0 - 6.2-8.3 QD2 LEU 85 - HG2 GLU 22 far 0 71 0 - 6.7-18.5 QD1 LEU 85 - HG2 GLU 22 far 0 63 0 - 7.3-17.1 QD2 LEU 30 - HG2 GLU 22 far 0 99 0 - 8.0-9.8 QD2 LEU 87 - HG2 GLU 22 far 0 87 0 - 8.9-17.1 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 = 0.92: QD2 LEU 76 + HG2 GLU 22 OK 92 97 95 100 1.9-5.1 5772=88, 4462/1.8=74...(16) QG2 VAL 20 - HG2 GLU 22 far 0 73 0 - 5.9-8.1 QG1 VAL 50 - HG2 GLU 22 far 0 98 0 - 8.1-9.1 Violated in 1 structures by 0.05 A. Peak 4469 from cnoeabs.peaks (0.72, 2.02, 40.48 ppm; 4.09 A): 5 out of 12 assignments used, quality = 1.00: QD2 LEU 76 + HB2 LEU 23 OK 99 99 100 100 3.7-4.5 4470/1.8=72, 4468/586=67...(13) QG2 VAL 20 + HB2 LEU 23 OK 71 99 75 95 4.5-5.5 4400/6102=67...(5) QG1 VAL 20 + HB2 LEU 23 OK 70 73 100 95 4.3-4.9 3.2/4150=61...(7) QG2 VAL 20 + HE3 LYS 68 OK 35 35 100 99 2.2-2.9 4399/1.8=69, ~4395=54...(14) QG1 VAL 20 + HE3 LYS 68 OK 21 22 100 96 2.0-3.0 4395/1.8=62, ~4399=46...(11) QG1 VAL 50 - HB2 LEU 23 far 7 71 10 - 4.7-5.7 HG2 LYS 26 - HB2 LEU 23 far 3 68 5 - 4.7-7.0 HG3 LYS 64 - HE3 LYS 68 far 0 30 0 - 6.1-9.4 QG1 VAL 50 - HE3 LYS 68 far 0 21 0 - 6.2-7.6 QD1 LEU 79 - HB2 LEU 23 far 0 92 0 - 6.7-8.8 QD1 LEU 12 - HB2 LEU 23 far 0 73 0 - 7.1-12.9 QD1 LEU 12 - HE3 LYS 68 far 0 22 0 - 9.2-12.8 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 2.3-3.4 5773=78, 4468/587=67...(14) QG1 VAL 50 - HB3 LEU 23 poor 17 85 20 - 4.8-5.8 QG2 VAL 20 - HB3 LEU 23 far 0 93 0 - 5.2-6.4 QD1 LEU 79 - HB3 LEU 23 far 0 81 0 - 6.6-8.4 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 2.3-3.2 6102/1.8=88, 4478/3.1=72...(15) HB3 LEU 76 + HB3 LEU 23 OK 34 87 40 98 4.8-6.4 3.1/4470=63, 3.0/4477=57...(11) HG LEU 79 - HB3 LEU 23 far 0 100 0 - 7.3-8.2 HD3 LYS 17 - HB3 LEU 23 far 0 60 0 - 7.8-11.6 HD2 LYS 17 - HB3 LEU 23 far 0 60 0 - 9.0-12.0 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 2.2-3.2 6102=99, 4478/3.1=77...(19) QB ALA 72 - HE3 LYS 68 poor 9 37 25 - 4.6-6.0 HB3 LYS 26 - HB2 LEU 23 far 3 65 5 - 5.0-6.3 HB3 LEU 76 - HB2 LEU 23 far 0 60 0 - 6.5-7.9 QB ALA 71 - HB2 LEU 23 far 0 60 0 - 6.8-7.4 HG3 ARG 27 - HB2 LEU 23 far 0 65 0 - 7.3-8.9 HD3 LYS 17 - HB2 LEU 23 far 0 87 0 - 8.1-12.0 HG LEU 79 - HB2 LEU 23 far 0 90 0 - 8.1-9.2 HD2 LYS 17 - HB2 LEU 23 far 0 87 0 - 9.2-12.3 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 6 assignments used, quality = 0.99: HG LEU 76 + HB2 LEU 23 OK 99 100 100 99 3.8-5.2 4477/1.8=72, ~4470=55...(12) HB2 MET 48 - HE3 LYS 68 far 0 30 0 - 5.4-6.5 HB2 LYS 65 - HE3 LYS 68 far 0 24 0 - 6.6-8.7 HB3 GLU 33 - HE3 LYS 68 far 0 37 0 - 9.0-11.0 HB2 LYS 31 - HE3 LYS 68 far 0 23 0 - 9.7-11.9 HB2 ARG 28 - HB2 LEU 23 far 0 76 0 - 9.9-11.6 Violated in 10 structures by 0.20 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 2.1-3.6 6171=97, 4476/1.8=84...(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 10 assignments used, quality = 1.00: QB ALA 72 + QD2 LEU 23 OK 100 100 100 100 1.8-2.6 2.1/5768=67, 5673=55...(19) QB ALA 71 - QD2 LEU 23 far 0 60 0 - 4.4-4.9 HB3 LYS 26 - QD2 LEU 23 far 0 65 0 - 5.1-5.9 HG LEU 79 - QD2 LEU 23 far 0 90 0 - 5.2-6.2 HB3 LEU 76 - QD2 LEU 23 far 0 60 0 - 5.2-6.3 HG3 ARG 27 - QD2 LEU 23 far 0 65 0 - 5.4-6.7 HB2 LYS 56 - QD2 LEU 23 far 0 97 0 - 7.0-9.7 HD3 LYS 17 - QD2 LEU 23 far 0 87 0 - 8.9-11.9 HB2 LEU 85 - QD2 LEU 23 far 0 78 0 - 9.6-18.3 HD2 LYS 17 - QD2 LEU 23 far 0 87 0 - 9.8-12.2 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 11 assignments used, quality = 0.93: HG LEU 76 + QD1 LEU 23 OK 78 83 100 94 1.9-2.8 4704/4483=32...(14) HB2 ARG 27 + QD1 LEU 23 OK 69 96 100 72 2.8-4.3 5901/4483=24...(9) QB ALA 74 - QD1 LEU 23 far 0 96 0 - 5.6-6.6 HB3 ARG 28 - QD1 LEU 23 far 0 81 0 - 7.5-10.0 HD3 LYS 78 - QD1 LEU 23 far 0 100 0 - 7.6-9.4 HG2 GLU 51 - QD1 LEU 23 far 0 83 0 - 8.0-8.9 HB2 ARG 28 - QD1 LEU 23 far 0 100 0 - 8.0-9.9 HG3 GLU 51 - QD1 LEU 23 far 0 81 0 - 8.4-9.9 QE MET 11 - QD1 LEU 23 far 0 85 0 - 8.6-13.6 HB2 LYS 31 - QD1 LEU 23 far 0 100 0 - 9.0-10.3 HB2 MET 48 - QD1 LEU 23 far 0 99 0 - 9.8-11.2 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 1.8-2.7 2.1/5024=60, 4481/2.1=56...(14) 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 = 0.96: QG2 VAL 50 + QD1 LEU 23 OK 96 100 100 96 3.7-4.6 4480/2.1=78, ~5024=45...(10) Violated in 1 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 = 0.89: H LEU 76 + QD1 LEU 23 OK 89 100 100 89 2.8-4.1 869/6172=44, 871/4479=34...(6) H LEU 73 - QD1 LEU 23 far 9 60 15 - 5.0-6.4 H ASP 82 - QD1 LEU 23 far 0 100 0 - 8.9-11.1 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 = 0.98: QD PHE 80 + QD1 LEU 23 OK 98 100 100 98 3.2-3.8 4708=70, 2.2/5874=67...(11) QE PHE 57 - QD1 LEU 23 far 0 97 0 - 4.7-5.8 H LYS 78 - QD1 LEU 23 far 0 100 0 - 5.5-6.5 Violated in 12 structures by 0.11 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 3.9-4.1 86/3.0=72, ~87=60...(4) Violated in 0 structures by 0.00 A. Peak 4506 from cnoeabs.peaks (0.76, 2.10, 29.47 ppm; 6.01 A): 3 out of 12 assignments used, quality = 0.95: HG2 LYS 26 + HB3 GLU 25 OK 88 89 100 99 3.8-6.9 607/93=86, 5802/3.0=46...(10) QD1 LEU 30 + HB3 GLU 25 OK 38 100 95 40 6.3-7.0 4504/600=34, 4500/4498=6 QD1 LEU 73 + HB3 GLU 77 OK 36 57 65 98 3.8-7.6 5705/4.0=76, 5804/3.0=55...(7) QD1 LEU 23 - HB3 GLU 25 poor 10 76 45 30 6.0-7.4 4504/600=28 QG1 VAL 20 - HB3 GLU 25 far 0 85 0 - 7.3-8.7 QD2 LEU 79 - HB3 GLU 77 far 0 45 0 - 7.3-8.4 QD1 LEU 23 - HB3 GLU 77 far 0 40 0 - 7.4-8.6 QD1 LEU 12 - HB3 GLU 77 far 0 46 0 - 7.9-14.9 QD1 LEU 12 - HB3 GLU 25 far 0 85 0 - 8.1-14.2 QD1 LEU 79 - HB3 GLU 77 far 0 32 0 - 8.7-9.3 HG2 LYS 26 - HB3 GLU 77 far 0 49 0 - 9.5-11.5 QD1 LEU 79 - HB3 GLU 25 far 0 63 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 4507 from cnoeabs.peaks (0.86, 2.07, 29.43 ppm; 5.44 A): 5 out of 11 assignments used, quality = 0.98: QD1 LEU 76 + HB3 GLU 77 OK 74 85 95 91 5.7-6.4 4080/877=71, ~5803=44...(5) QD2 LEU 73 + HB3 GLU 77 OK 66 78 90 94 3.8-6.6 6105/3.0=42, ~5804=38...(7) HD2 LYS 26 + HB3 GLU 25 OK 53 56 100 95 3.3-6.2 609/4.6=68, ~4529=27...(9) QD2 LEU 85 + HB3 GLU 77 OK 26 71 60 62 1.9-15.0 ~5800=50, 5805/3.0=9...(4) QD1 LEU 85 + HB3 GLU 77 OK 26 63 70 60 2.7-13.2 ~5800=50, 4454/1.8=7...(4) QD2 LEU 87 - HB3 GLU 77 far 13 87 15 - 4.4-16.8 QD1 LEU 76 - HB3 GLU 25 poor 12 46 25 - 6.0-8.1 QB ALA 75 - HB3 GLU 77 far 0 99 0 - 7.0-7.5 QD2 LEU 30 - HB3 GLU 25 far 0 60 0 - 8.0-8.6 QD2 LEU 73 - HB3 GLU 25 far 0 42 0 - 9.3-12.4 QB ALA 75 - HB3 GLU 25 far 0 60 0 - 9.5-10.2 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 4.1-4.7 96/3.6=90, 4487/3.0=82, 4555=54 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 2.4-3.3 4723=99, 2.2/4738=85...(11) 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 2 assignments used, quality = 1.00: HZ PHE 80 + HB2 LYS 26 OK 100 100 100 100 2.3-3.5 2.2/4723=97, 4738=94...(10) HZ PHE 57 - HB2 LYS 26 far 0 99 0 - 10.0-11.3 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 2.1-2.8 4723/1.8=100, ~4738=79...(17) 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 2.5-3.8 4723/2.9=99, 4516/2.9=78...(13) HD2 HIS 10 - QD1 LEU 73 far 3 32 10 - 6.6-12.4 QE PHE 80 - QD1 LEU 73 far 0 40 0 - 8.5-10.3 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 = 0.92: HB2 GLU 25 + HA LYS 26 OK 92 92 100 100 4.4-5.2 92/3.0=86, ~93=72...(8) HB2 LEU 23 - HA LYS 26 far 0 99 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 4521 from cnoeabs.peaks (3.93, 1.31, 33.48 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 23 + HB2 LYS 26 OK 100 100 100 100 3.8-4.6 6159=99, 4526/605=78...(11) HA LEU 76 + HB2 LYS 26 OK 60 93 90 72 5.3-6.1 5774/4723=60, 4522/1.8=29 HA LEU 73 - HB2 LYS 26 far 0 93 0 - 9.2-10.0 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 = 0.99: HA LEU 23 + HB3 LYS 26 OK 97 97 100 100 2.2-3.6 6159/1.8=90, 4526/606=85...(15) HA LEU 76 + HB3 LYS 26 OK 81 100 95 85 5.1-5.9 3221/6185=64...(3) HA GLU 25 - HB3 LYS 26 far 3 57 5 - 5.7-6.1 HA ALA 72 - HB3 LYS 26 far 0 85 0 - 7.9-9.0 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 6 assignments used, quality = 0.99: HA LEU 23 + HG3 LYS 26 OK 99 100 100 100 1.9-4.7 4526/608=71, 6159/2.9=65...(12) HA LEU 76 - HG3 LYS 26 far 5 100 5 - 4.8-6.5 HA LEU 73 - HG3 LYS 26 far 0 73 0 - 7.5-9.9 HA ALA 72 - HG3 LYS 26 far 0 71 0 - 7.9-10.4 HA LEU 73 - HG2 LYS 14 far 0 72 0 - 8.1-21.4 HA LEU 76 - HG2 LYS 14 far 0 99 0 - 9.9-25.4 Violated in 1 structures by 0.01 A. Peak 4524 from cnoeabs.peaks (3.94, 0.85, 27.68 ppm; 4.99 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 23 + HD2 LYS 26 OK 100 100 100 100 3.6-5.6 4525/1.8=84, 4523/3.0=78...(9) HA LEU 76 - HD2 LYS 26 far 0 100 0 - 7.1-8.1 HA LEU 73 - HD2 LYS 26 far 0 73 0 - 9.1-11.2 HA ALA 72 - HD2 LYS 26 far 0 71 0 - 9.3-11.7 Violated in 1 structures by 0.03 A. Peak 4525 from cnoeabs.peaks (3.94, 0.90, 27.68 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 23 + HD3 LYS 26 OK 100 100 100 100 2.2-5.2 4524/1.8=75, 4523/3.0=74...(11) HA LEU 76 - HD3 LYS 26 far 5 100 5 - 5.5-8.3 HA LEU 73 - HD3 LYS 26 far 0 73 0 - 7.5-11.2 HA ALA 72 - HD3 LYS 26 far 0 71 0 - 7.7-11.5 Violated in 1 structures by 0.02 A. Peak 4528 from cnoeabs.peaks (2.08, 2.52, 42.02 ppm; 4.33 A): 2 out of 10 assignments used, quality = 0.70: HG2 GLU 22 + HE3 LYS 26 OK 48 90 80 66 2.8-6.5 4465/5771=21...(7) HG2 GLU 22 + HE2 LYS 26 OK 42 90 70 67 3.4-6.1 4465/5771=25...(7) HB3 GLU 25 - HE2 LYS 26 poor 19 95 20 - 4.1-7.1 HB3 GLU 25 - HE3 LYS 26 far 14 96 15 - 4.4-6.7 HB2 MET 21 - HE2 LYS 26 far 0 70 0 - 7.9-11.6 QE MET 21 - HE2 LYS 26 far 0 65 0 - 8.1-12.0 HB2 MET 21 - HE3 LYS 26 far 0 71 0 - 8.5-11.3 QE MET 21 - HE3 LYS 26 far 0 65 0 - 8.7-11.8 HB3 GLU 77 - HE3 LYS 26 far 0 90 0 - 9.4-12.3 HB3 GLU 77 - HE2 LYS 26 far 0 90 0 - 9.7-13.2 Violated in 5 structures by 0.13 A. Peak 4529 from cnoeabs.peaks (1.98, 2.52, 42.02 ppm; 5.39 A): 2 out of 8 assignments used, quality = 0.49: HB2 GLU 25 + HE3 LYS 26 OK 29 89 55 59 5.4-7.3 92/6.9=37, ~4507=11...(5) HB2 GLU 25 + HE2 LYS 26 OK 29 88 55 59 5.2-7.0 92/6.9=37, ~4507=11...(5) HB3 PRO 19 - HE3 LYS 26 far 0 99 0 - 6.5-11.6 HB2 PRO 19 - HE3 LYS 26 far 0 100 0 - 6.7-11.7 HB3 PRO 19 - HE2 LYS 26 far 0 98 0 - 7.3-10.8 HB2 PRO 19 - HE2 LYS 26 far 0 100 0 - 7.5-11.3 HG2 PRO 19 - HE3 LYS 26 far 0 90 0 - 8.8-13.6 HG2 PRO 19 - HE2 LYS 26 far 0 90 0 - 9.5-12.9 Violated in 17 structures by 0.23 A. Peak 4531 from cnoeabs.peaks (3.18, 2.52, 42.02 ppm; 4.74 A): 1 out of 7 assignments used, quality = 0.45: HB2 PHE 80 + HE2 LYS 26 OK 45 100 45 100 4.5-7.9 5884=100, 1.8/5889=90...(8) HB2 PHE 80 - HE3 LYS 26 far 15 100 15 - 4.7-7.5 HD3 PRO 81 - HE2 LYS 26 far 0 80 0 - 8.8-12.4 HD3 PRO 81 - HE3 LYS 26 far 0 81 0 - 9.2-12.2 HD2 ARG 27 - HE2 LYS 26 far 0 99 0 - 9.2-11.5 HD2 ARG 28 - HE3 LYS 26 far 0 90 0 - 9.8-14.9 HD2 ARG 28 - HE2 LYS 26 far 0 90 0 - 9.9-15.0 Violated in 16 structures by 1.32 A. Peak 4532 from cnoeabs.peaks (3.93, 2.52, 42.02 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.85: HA LEU 23 + HE2 LYS 26 OK 64 100 65 99 4.5-6.8 4525/3.0=61, 4524/3.0=58...(10) HA LEU 23 + HE3 LYS 26 OK 59 99 60 99 4.1-6.1 4525/3.0=61, 4524/3.0=58...(10) HA LEU 76 - HE3 LYS 26 far 5 93 5 - 5.3-8.0 HA LEU 76 - HE2 LYS 26 far 0 93 0 - 5.9-8.7 HA LEU 73 - HE3 LYS 26 far 0 93 0 - 6.8-11.2 HA LEU 73 - HE2 LYS 26 far 0 93 0 - 8.3-11.5 Violated in 8 structures by 0.08 A. Peak 4533 from cnoeabs.peaks (7.20, 2.52, 42.02 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.72: QD PHE 80 + HE3 LYS 26 OK 49 100 50 99 4.3-6.0 ~5889=51, 4702=51...(11) QD PHE 80 + HE2 LYS 26 OK 45 100 45 99 4.1-6.4 2.5/5889=71, 2.5/5884=64...(10) H LYS 78 - HE3 LYS 26 far 0 100 0 - 9.2-12.1 H LYS 78 - HE2 LYS 26 far 0 100 0 - 9.5-12.9 Violated in 7 structures by 0.09 A. Peak 4534 from cnoeabs.peaks (9.14, 1.42, 26.70 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.99: HE ARG 27 + HG2 ARG 27 OK 98 98 100 100 2.4-3.6 3.9=100 H ASP 53 + HG2 ARG 27 OK 23 97 25 96 4.0-7.2 230/5130=85, 5135/1.8=38...(5) 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 = 0.99: HE ARG 27 + HD2 ARG 27 OK 98 98 100 100 2.3-2.8 2.9=100 H ASP 53 + HD2 ARG 27 OK 72 97 95 78 3.2-4.9 230/5124=40...(6) 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 2.1-3.6 3.9=100 H ASP 53 + HG3 ARG 27 OK 86 90 100 95 4.0-5.8 231/6076=47, 4535/3.0=36...(8) 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 2.3-2.9 2.9=100 H ASP 53 - HD3 ARG 27 far 9 90 10 - 4.8-6.7 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 4.1-5.8 ~4722=66, 4542/3.0=65...(14) HZ PHE 57 - HD3 ARG 27 far 0 71 0 - 9.7-11.4 Violated in 1 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 - 6.9-10.8 Violated in 20 structures by 3.58 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 2.1-4.4 2.2/4542=89, 4722=80...(17) 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 2.0-3.4 2.2/4722=70, 4743=57...(15) HZ PHE 57 - HG2 ARG 27 far 0 99 0 - 8.5-9.9 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 2.4-3.8 4584=99, 2.1/4546=65...(25) QD1 LEU 23 + HB2 ARG 27 OK 60 76 100 79 2.8-4.3 4479=34, 4483/5901=27...(10) QD1 LEU 79 + HB2 ARG 27 OK 32 63 95 54 3.5-5.3 6177/2.9=29...(7) HG2 LYS 26 - HB2 ARG 27 far 0 89 0 - 5.2-6.2 QD2 LEU 79 - HB2 ARG 27 far 0 83 0 - 5.6-7.2 QG1 VAL 20 - HB2 ARG 27 far 0 85 0 - 8.9-10.7 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 = 0.97: QD1 LEU 30 + HB3 ARG 27 OK 94 99 95 100 3.3-4.9 4584/1.8=76, 2.1/4545=67...(16) QD1 LEU 23 + HB3 ARG 27 OK 43 96 70 64 4.0-5.7 4479/1.8=39, 4548/2.9=18...(7) QD2 LEU 79 - HB3 ARG 27 far 0 98 0 - 5.9-7.6 HG2 LYS 26 - HB3 ARG 27 far 0 63 0 - 6.7-7.7 Violated in 1 structures by 0.04 A. Peak 4545 from cnoeabs.peaks (0.88, 1.70, 32.72 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 30 + HB3 ARG 27 OK 93 93 100 100 1.9-4.2 4546/1.8=75, 4557/109=52...(19) HB3 LEU 30 - HB3 ARG 27 far 0 92 0 - 5.6-8.0 QB ALA 75 - HB3 ARG 27 far 0 93 0 - 5.7-8.1 HD3 LYS 26 - HB3 ARG 27 far 0 92 0 - 7.5-8.9 QD1 LEU 76 - HB3 ARG 27 far 0 100 0 - 8.2-9.6 Violated in 1 structures by 0.01 A. Peak 4546 from cnoeabs.peaks (0.88, 1.77, 32.72 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 30 + HB2 ARG 27 OK 93 93 100 100 1.9-3.7 4545/1.8=76, 2.1/4584=76...(20) QB ALA 75 - HB2 ARG 27 far 5 93 5 - 5.0-6.8 HB3 LEU 30 - HB2 ARG 27 far 0 92 0 - 5.5-7.1 HD3 LYS 26 - HB2 ARG 27 far 0 92 0 - 5.8-7.4 QD1 LEU 76 - HB2 ARG 27 far 0 100 0 - 6.8-8.2 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 2.3-4.1 5130=96, 5129/1.8=51...(23) QG2 VAL 52 - HG2 ARG 27 far 5 100 5 - 4.8-6.2 QD2 LEU 23 - HG2 ARG 27 far 0 57 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 4548 from cnoeabs.peaks (0.80, 1.42, 26.70 ppm; 4.45 A): 2 out of 3 assignments used, quality = 0.87: QD1 LEU 23 + HG2 ARG 27 OK 73 98 95 78 4.2-5.4 5874/4722=49...(6) QD1 LEU 30 + HG2 ARG 27 OK 52 65 80 100 3.3-5.4 4584/2.9=49, ~4545=45...(17) QD2 LEU 79 - HG2 ARG 27 far 0 96 0 - 5.9-7.1 Violated in 4 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 = 0.97: QG1 VAL 52 + HD2 ARG 27 OK 96 96 100 100 2.6-3.9 5130/3.0=75, 5124=73...(22) QG2 VAL 52 + HD2 ARG 27 OK 40 99 40 100 5.0-6.6 2.1/5124=61, ~4552=50...(26) QD2 LEU 23 - HD2 ARG 27 far 0 85 0 - 6.8-8.3 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 5 assignments used, quality = 1.00: QD2 LEU 30 + HD2 ARG 27 OK 100 100 100 100 3.4-3.8 4553/1.8=65, 4595/2.9=63...(20) QB ALA 75 - HD2 ARG 27 far 0 100 0 - 6.4-8.2 HD2 LYS 26 - HD2 ARG 27 far 0 89 0 - 8.4-9.5 QD1 LEU 85 - HD2 ARG 27 far 0 76 0 - 9.7-23.0 QD1 LEU 76 - HD2 ARG 27 far 0 93 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 4551 from cnoeabs.peaks (0.77, 3.18, 42.18 ppm; 4.96 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 30 + HD2 ARG 27 OK 100 100 100 100 5.2-5.6 2.1/4550=81, 4584/3.5=78...(20) QD1 LEU 23 - HD2 ARG 27 poor 20 87 30 75 5.6-7.0 4479/3.5=34, 4544/3.5=24...(8) QD2 LEU 79 - HD2 ARG 27 far 9 92 10 - 5.3-7.4 HG2 LYS 26 - HD2 ARG 27 far 0 78 0 - 8.6-9.0 Violated in 20 structures by 0.42 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 3.6-4.7 5130/3.0=81, 5124/1.8=71...(22) QG2 VAL 52 - HD3 ARG 27 far 5 99 5 - 5.7-7.2 QD2 LEU 23 - HD3 ARG 27 far 0 85 0 - 7.3-8.6 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 5 assignments used, quality = 1.00: QD2 LEU 30 + HD3 ARG 27 OK 100 100 100 100 3.3-4.9 4550/1.8=93, 4595/2.9=76...(18) HD2 LYS 26 - HD3 ARG 27 far 0 89 0 - 7.2-9.3 QB ALA 75 - HD3 ARG 27 far 0 100 0 - 7.4-8.8 QD1 LEU 85 - HD3 ARG 27 far 0 76 0 - 8.8-22.4 QD1 LEU 76 - HD3 ARG 27 far 0 93 0 - 9.6-10.9 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 = 0.99: QD1 LEU 79 + HD3 ARG 27 OK 97 99 100 98 4.3-6.1 6177/3.0=89...(6) QD1 LEU 30 + HD3 ARG 27 OK 65 65 100 100 5.0-6.1 2.1/4553=88, ~4550=77...(17) QD2 LEU 76 - HD3 ARG 27 far 0 65 0 - 7.2-8.6 HG2 LYS 26 - HD3 ARG 27 far 0 100 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 4559 from cnoeabs.peaks (3.83, 4.41, 55.68 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 29 + HA ARG 28 OK 100 100 100 100 4.3-4.6 3.0/115=84, 4578=73...(16) Violated in 20 structures by 0.24 A. Peak 4560 from cnoeabs.peaks (3.85, 1.79, 30.87 ppm; 4.95 A): 4 out of 4 assignments used, quality = 0.99: HA2 GLY 29 + HB2 ARG 28 OK 92 92 100 100 4.3-5.8 4559/3.0=72, 4569=64...(20) HA3 GLY 29 + HB2 ARG 28 OK 71 71 100 100 4.2-5.4 1.8/4569=61, ~4559=56...(22) HA2 GLY 29 + HB3 ARG 28 OK 67 71 95 100 4.1-6.0 4559/3.0=72, 4569/1.8=56...(20) HA3 GLY 29 + HB3 ARG 28 OK 21 52 40 100 3.9-6.1 ~4559=56, 4577/3.0=53...(22) Violated in 0 structures by 0.00 A. Peak 4561 from cnoeabs.peaks (3.85, 1.77, 30.87 ppm; 4.95 A): 4 out of 4 assignments used, quality = 0.99: HA2 GLY 29 + HB3 ARG 28 OK 87 92 95 100 4.1-6.0 4559/3.0=72, 4569/1.8=56...(20) HA2 GLY 29 + HB2 ARG 28 OK 71 71 100 100 4.3-5.8 4559/3.0=72, 1.8/4572=64...(20) HA3 GLY 29 + HB2 ARG 28 OK 52 52 100 100 4.2-5.4 ~4559=56, 4577/3.0=53...(22) HA3 GLY 29 + HB3 ARG 28 OK 28 71 40 100 3.9-6.1 ~4559=56, 4577/3.0=53...(22) Violated in 0 structures by 0.00 A. Peak 4562 from cnoeabs.peaks (3.84, 1.66, 27.04 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.98: HA2 GLY 29 + HG2 ARG 28 OK 93 98 95 100 3.9-6.4 4559/3.8=62, 4570=56...(23) HA2 GLY 29 + HG3 ARG 28 OK 64 98 65 100 4.0-6.3 4559/3.8=62, 3.0/118=47...(23) Violated in 8 structures by 0.06 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 9 90 10 - 4.5-10.7 HD22 ASN 24 - HG2 ARG 28 far 9 90 10 - 4.9-11.2 Violated in 18 structures by 1.72 A. Peak 4568 from cnoeabs.peaks (8.12, 4.41, 55.68 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.98: H LEU 30 + HA ARG 28 OK 98 98 100 100 3.1-3.9 4588=96, 967/115=70...(4) Violated in 0 structures by 0.00 A. Peak 4569 from cnoeabs.peaks (1.79, 3.83, 46.26 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.75: HB2 ARG 28 + HA2 GLY 29 OK 65 100 65 100 4.3-5.8 3.0/4559=70, ~4577=46...(21) HB3 ARG 28 + HA2 GLY 29 OK 28 81 35 100 4.1-6.0 3.0/4559=70, ~4577=46...(21) HB2 LYS 31 - HA2 GLY 29 far 0 100 0 - 6.0-7.0 HG2 GLU 51 - HA2 GLY 29 far 0 83 0 - 6.3-10.3 HB2 ARG 27 - HA2 GLY 29 far 0 96 0 - 6.8-8.5 HG3 GLU 51 - HA2 GLY 29 far 0 81 0 - 7.5-10.8 Violated in 1 structures by 0.01 A. Peak 4570 from cnoeabs.peaks (1.66, 3.83, 46.26 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.98: HG2 ARG 28 + HA2 GLY 29 OK 95 100 95 100 3.9-6.4 3.8/4559=64, 4562=58...(21) HG3 ARG 28 + HA2 GLY 29 OK 65 100 65 100 4.0-6.3 3.8/4559=64, 3.0/4569=48...(21) HB2 LEU 30 - HA2 GLY 29 far 9 63 15 - 5.6-6.4 HD3 LYS 31 - HA2 GLY 29 far 0 97 0 - 7.4-8.4 HB3 GLU 51 - HA2 GLY 29 far 0 83 0 - 7.9-10.0 HD2 LYS 31 - HA2 GLY 29 far 0 99 0 - 8.3-9.6 Violated in 8 structures by 0.04 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 99 100 100 99 3.5-4.6 1911/3.6=94, ~4575=63...(4) HB3 LEU 30 + HA2 GLY 29 OK 63 71 100 89 5.6-6.4 ~4575=55, 635/3.6=44...(4) QB ALA 75 - HA2 GLY 29 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 4572 from cnoeabs.peaks (1.78, 3.87, 46.26 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.98: HB2 ARG 28 + HA3 GLY 29 OK 97 97 100 100 4.2-5.4 3.0/4577=65, ~4559=48...(23) HB3 ARG 28 + HA3 GLY 29 OK 34 97 35 100 3.9-6.1 3.0/4577=65, ~4559=48...(23) HB2 LYS 31 - HA3 GLY 29 far 0 97 0 - 5.9-7.5 HB2 ARG 27 - HA3 GLY 29 far 0 100 0 - 6.1-8.6 Violated in 1 structures by 0.02 A. Peak 4573 from cnoeabs.peaks (1.67, 3.87, 46.26 ppm; 4.65 A): 2 out of 8 assignments used, quality = 0.75: HG3 ARG 28 + HA3 GLY 29 OK 53 96 55 100 4.4-6.4 3.8/4577=58, 3.0/4572=49...(21) HG2 ARG 28 + HA3 GLY 29 OK 47 93 50 100 4.7-6.1 3.8/4577=58, 3.0/4572=49...(21) HB3 ARG 27 - HA3 GLY 29 far 4 73 5 - 4.5-7.1 HB2 LEU 30 - HA3 GLY 29 far 0 89 0 - 5.6-6.4 HB3 LYS 31 - HA3 GLY 29 far 0 68 0 - 6.3-7.4 HD3 LYS 31 - HA3 GLY 29 far 0 100 0 - 7.3-8.9 HB3 GLU 51 - HA3 GLY 29 far 0 98 0 - 7.8-10.4 HD2 LYS 31 - HA3 GLY 29 far 0 100 0 - 8.2-10.0 Violated in 12 structures by 0.21 A. Peak 4574 from cnoeabs.peaks (0.88, 3.87, 46.26 ppm; 5.53 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 30 + HA3 GLY 29 OK 96 98 100 97 3.1-4.6 1911/3.6=87, ~4575=56...(4) HB3 LEU 30 + HA3 GLY 29 OK 69 83 95 88 5.6-6.4 635/3.6=49, ~4575=48...(4) QB ALA 75 - HA3 GLY 29 far 0 98 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 4577 from cnoeabs.peaks (4.41, 3.87, 46.26 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 28 + HA3 GLY 29 OK 100 100 100 100 4.4-4.7 115/3.0=90, 4559/1.8=84...(15) Violated in 16 structures by 0.03 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 4.3-4.6 4559=100, 115/3.0=93...(15) 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 3.6-4.0 5003=84, 4586/1912=80...(14) QG2 VAL 50 - HA ASP 53 far 0 74 0 - 7.4-8.0 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 2.3-3.5 4582/1.8=83, 4586/3.1=75...(14) 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 2.4-3.4 4581/1.8=68, 4586/3.1=67...(15) 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 4.5-4.9 4585/2.1=99, 4586/2.1=94...(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 2.4-3.8 4546/2.1=64, 4543=51...(25) HG LEU 76 - QD1 LEU 30 far 0 71 0 - 5.2-6.5 HB3 ARG 28 - QD1 LEU 30 far 0 90 0 - 5.7-6.8 HB2 ARG 28 - QD1 LEU 30 far 0 100 0 - 5.9-7.0 HG2 GLU 51 - QD1 LEU 30 far 0 71 0 - 6.5-7.5 HB2 LYS 31 - QD1 LEU 30 far 0 100 0 - 6.7-6.8 HG3 GLU 51 - QD1 LEU 30 far 0 68 0 - 7.1-8.4 QB ALA 74 - QD1 LEU 30 far 0 99 0 - 7.4-8.1 HB2 LEU 73 - QD1 LEU 30 far 0 60 0 - 9.1-10.2 HB2 MET 48 - QD1 LEU 30 far 0 97 0 - 9.2-10.4 HD3 LYS 78 - QD1 LEU 30 far 0 100 0 - 9.7-11.4 QE MET 11 - QD1 LEU 30 far 0 93 0 - 9.9-15.0 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 2.4-3.0 6039=72, 4586/2.1=68...(13) Violated in 0 structures by 0.00 A. Peak 4586 from cnoeabs.peaks (0.25, 0.87, 22.29 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.90: QG2 VAL 50 + QD2 LEU 30 OK 90 92 100 98 3.6-3.9 4585/2.1=63, 6038=41...(11) Violated in 20 structures by 0.42 A. Peak 4587 from cnoeabs.peaks (2.14, 0.87, 22.29 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.85: HB VAL 52 + QD2 LEU 30 OK 85 87 100 98 1.9-3.6 4.4/5133=61, ~6033=51...(9) HG2 GLN 55 - QD2 LEU 30 far 0 78 0 - 6.2-8.2 HG3 GLU 22 - QD2 LEU 30 far 0 71 0 - 8.2-10.3 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 3.3-4.3 4622=100, 4590/1.8=83...(8) 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 3.0-4.6 4619/1.8=98...(8) 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 4.6-5.4 4557/2.1=98, 4558=90...(10) H LEU 23 + QD1 LEU 30 OK 68 68 100 100 4.6-5.4 3.0/6032=83, 5.1/6079=78...(7) H ALA 72 - QD1 LEU 30 far 10 97 10 - 6.7-7.4 H TYR 70 - QD1 LEU 30 far 0 76 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 4592 from cnoeabs.peaks (9.14, 0.77, 26.77 ppm; 5.78 A): 2 out of 3 assignments used, quality = 0.99: H ASP 53 + QD1 LEU 30 OK 97 97 100 100 4.8-5.5 5133/2.1=97, 228/6033=91...(7) HE ARG 27 + QD1 LEU 30 OK 49 98 50 100 4.1-7.2 4.8/4584=77, 2.9/4551=71...(10) H VAL 50 - QD1 LEU 30 far 4 87 5 - 6.6-7.4 Violated in 0 structures by 0.00 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 3.2-3.8 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 = 0.52: QE PHE 80 + QD2 LEU 30 OK 52 95 100 55 4.9-5.7 4720/4546=26...(6) Violated in 12 structures by 0.17 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 87 100 100 1.9-5.9 2.9/4550=72, 2.9/4553=62...(9) Violated in 18 structures by 0.30 A. Peak 4597 from cnoeabs.peaks (6.84, 1.79, 34.20 ppm; 5.83 A): 1 out of 1 assignment used, quality = 0.85: QD TYR 32 + HB2 LYS 31 OK 85 85 100 100 5.1-5.5 654/134=86, 4603/3.0=81...(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 2.9-3.3 4603=100, 654/133=88...(9) QD TYR 32 - HA ASN 24 far 0 57 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 4599 from cnoeabs.peaks (4.23, 1.79, 34.20 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 30 + HB2 LYS 31 OK 100 100 100 100 4.6-4.8 126/641=91, 4600/1.8=83...(8) HA ASP 53 - HB2 LYS 31 far 0 97 0 - 9.5-11.0 Violated in 19 structures by 0.10 A. Peak 4600 from cnoeabs.peaks (4.22, 1.70, 34.20 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 30 + HB3 LYS 31 OK 99 100 100 100 3.9-4.0 126/1938=86, 4599/1.8=72...(11) HA ASP 53 - HB3 LYS 31 far 0 92 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 4603 from cnoeabs.peaks (0.88, 1.79, 34.20 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.87: HB3 LEU 30 + HB2 LYS 31 OK 87 92 95 100 5.2-5.7 128/641=82, 3.0/4599=67...(11) QD2 LEU 30 - HB2 LYS 31 far 0 93 0 - 6.1-6.3 QB ALA 75 - HB2 LYS 31 far 0 93 0 - 9.5-9.9 Violated in 20 structures by 0.63 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 4.9-5.6 5045/641=90...(8) Violated in 0 structures by 0.00 A. Peak 4605 from cnoeabs.peaks (0.88, 1.70, 34.20 ppm; 4.77 A): 2 out of 13 assignments used, quality = 0.95: HB3 LEU 30 + HB3 LYS 31 OK 82 83 100 100 4.9-5.2 4603/1.8=79, 128/1938=73...(10) QD2 LEU 30 + HB3 LYS 31 OK 72 98 75 98 5.5-5.7 3896/1938=80...(8) QD1 LEU 76 - HB3 LYS 17 far 0 73 0 - 5.7-7.8 QD1 LEU 76 - HB2 LYS 17 far 0 71 0 - 6.0-9.1 HD3 LYS 26 - HB2 LYS 17 far 0 52 0 - 6.1-11.5 QD1 LEU 87 - HB3 LYS 17 far 0 62 0 - 6.4-21.9 HD3 LYS 26 - HB3 LYS 17 far 0 54 0 - 6.4-9.8 QD1 LEU 87 - HB2 LYS 17 far 0 60 0 - 6.8-22.0 HD2 LYS 26 - HB2 LYS 17 far 0 38 0 - 7.6-13.2 HD2 LYS 26 - HB3 LYS 17 far 0 39 0 - 7.9-11.5 QB ALA 75 - HB3 LYS 31 far 0 98 0 - 8.4-8.9 QD1 LEU 85 - HB3 LYS 17 far 0 66 0 - 9.0-19.6 QD1 LEU 85 - HB2 LYS 17 far 0 64 0 - 9.5-18.8 Violated in 3 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 2.9-3.5 4997=89, 2.1/5002=74...(11) HG3 LYS 31 + HA TYR 32 OK 69 71 100 98 3.9-4.6 137/3.0=46, ~136=40...(15) Violated in 0 structures by 0.00 A. Peak 4611 from cnoeabs.peaks (1.81, 4.95, 56.76 ppm; 4.24 A): 2 out of 5 assignments used, quality = 0.88: HB3 GLU 33 + HA TYR 32 OK 78 100 80 97 4.2-5.6 4.1/143=68, 4641=52...(8) HB2 MET 48 + HA TYR 32 OK 46 90 60 84 4.6-6.5 4606/3.7=50, ~4618=36...(5) HB2 LYS 31 - HA TYR 32 far 0 76 0 - 5.7-5.8 HG3 GLU 51 - HA TYR 32 far 0 100 0 - 7.0-8.9 HG2 GLU 51 - HA TYR 32 far 0 100 0 - 7.4-8.7 Violated in 7 structures by 0.04 A. Peak 4612 from cnoeabs.peaks (1.94, 2.51, 39.34 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.99: QE MET 48 + HB2 TYR 32 OK 99 99 100 100 3.4-4.2 4884/1.8=88, 4925/2.5=71...(15) HB2 GLU 33 - HB2 TYR 32 far 0 100 0 - 5.7-7.1 HB VAL 20 - HB2 TYR 32 far 0 100 0 - 7.6-9.0 HG3 GLU 49 - HB2 TYR 32 far 0 97 0 - 7.7-9.7 HG2 PRO 19 - HB2 TYR 32 far 0 78 0 - 9.8-12.9 Violated in 1 structures by 0.00 A. Peak 4613 from cnoeabs.peaks (1.79, 2.51, 39.34 ppm; 5.30 A): 2 out of 5 assignments used, quality = 0.83: HB2 MET 48 + HB2 TYR 32 OK 60 100 60 100 5.0-7.0 4606/2.5=94...(12) HB3 GLU 33 + HB2 TYR 32 OK 59 81 75 97 5.7-7.0 4.1/144=76, 4641/3.0=48...(5) HB2 LYS 31 - HB2 TYR 32 far 0 99 0 - 6.3-6.5 HG2 GLU 51 - HB2 TYR 32 far 0 93 0 - 9.5-11.2 HG3 GLU 51 - HB2 TYR 32 far 0 92 0 - 9.8-11.5 Violated in 9 structures by 0.09 A. Peak 4614 from cnoeabs.peaks (1.35, 2.51, 39.34 ppm; 5.10 A): 2 out of 4 assignments used, quality = 0.96: HG2 LYS 68 + HB2 TYR 32 OK 81 81 100 100 3.0-5.0 1.8/4616=89, ~4611=73...(23) HB VAL 50 + HB2 TYR 32 OK 78 78 100 100 5.0-5.4 4609/2.5=78, 5010=63...(15) HB2 LYS 64 - HB2 TYR 32 far 0 92 0 - 7.3-10.9 QB ALA 67 - HB2 TYR 32 far 0 73 0 - 7.4-8.5 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 2.9-4.4 3.0/4616=74, 3.0/5562=58...(30) HD3 LYS 68 + HB2 TYR 32 OK 95 100 95 100 4.5-6.1 3.0/4616=74, 3.0/5562=58...(30) QD1 LEU 34 - HB2 TYR 32 far 0 99 0 - 7.5-8.2 HG13 ILE 35 - HB2 TYR 32 far 0 99 0 - 9.5-10.4 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 3.3-5.4 4611/2.5=88, 4620/1.8=74...(22) QD1 LEU 30 - HB2 TYR 32 far 0 78 0 - 6.9-7.5 QD1 LEU 23 - HB2 TYR 32 far 0 100 0 - 8.8-10.0 QG1 VAL 47 - HB2 TYR 32 far 0 57 0 - 9.5-10.2 Violated in 9 structures by 0.17 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 2.4-3.0 4884=100, 4925/2.5=66...(14) HB2 GLU 33 - HB3 TYR 32 far 0 90 0 - 5.5-6.5 HG3 GLU 49 - HB3 TYR 32 far 0 100 0 - 6.7-8.3 HB VAL 20 - HB3 TYR 32 far 0 97 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 4618 from cnoeabs.peaks (1.73, 2.86, 39.34 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.76: HB3 MET 48 + HB3 TYR 32 OK 76 76 100 100 3.4-5.5 4.0/4884=72, ~4606=62...(13) HB3 LYS 31 - HB3 TYR 32 far 0 63 0 - 7.3-7.4 HB3 LYS 65 - HB3 TYR 32 far 0 99 0 - 9.3-10.9 Violated in 5 structures by 0.09 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 4.3-5.4 3.0/4620=68, 3.0/5564=60...(32) HD2 LYS 68 + HB3 TYR 32 OK 100 100 100 100 2.9-3.9 3.0/4620=68, 3.0/5564=60...(32) QD1 LEU 34 - HB3 TYR 32 far 0 97 0 - 6.5-7.2 HG13 ILE 35 - HB3 TYR 32 far 0 100 0 - 8.0-9.0 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 2.0-4.1 4611/2.5=91, 4616/1.8=84...(23) QD1 LEU 30 - HB3 TYR 32 far 0 65 0 - 7.2-7.8 QG1 VAL 47 - HB3 TYR 32 far 0 71 0 - 8.1-8.8 QG2 ILE 35 - HB3 TYR 32 far 0 65 0 - 8.6-9.2 QD1 LEU 23 - HB3 TYR 32 far 0 98 0 - 8.7-9.7 QD1 LEU 73 - HB3 TYR 32 far 0 81 0 - 9.4-11.8 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 10 assignments used, quality = 0.99: HE3 LYS 68 + QE TYR 32 OK 77 77 100 100 3.1-5.0 1.8/5570=81, 5567/2.2=71...(18) HB VAL 20 + QE TYR 32 OK 65 65 100 100 4.5-5.4 2.1/4408=95, 2.1/4410=85...(8) HG2 PRO 19 + QE TYR 32 OK 63 99 75 84 5.1-7.5 4380/5698=64...(5) HB2 PRO 19 + QE TYR 32 OK 57 91 70 90 5.0-6.3 5679/4614=46...(6) HB3 PRO 19 - QE TYR 32 far 0 84 0 - 6.7-7.9 HB3 GLU 22 - QE TYR 32 far 0 77 0 - 7.5-9.4 HB2 GLU 51 - QE TYR 32 far 0 100 0 - 7.7-9.2 HB2 LEU 76 - QE TYR 32 far 0 84 0 - 8.0-9.6 HB2 GLU 33 - QE TYR 32 far 0 77 0 - 8.3-9.5 HB2 GLU 25 - QE TYR 32 far 0 62 0 - 9.6-10.7 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 3.3-4.3 1.8/4590=55, 4589=55...(8) HB3 LYS 31 - QE TYR 32 far 0 97 0 - 6.6-6.8 HB3 LEU 73 - QE TYR 32 far 0 84 0 - 6.9-8.3 HB3 GLU 51 - QE TYR 32 far 0 99 0 - 7.6-9.1 HD2 LYS 31 - QE TYR 32 far 0 84 0 - 7.9-8.4 HB3 ARG 27 - QE TYR 32 far 0 98 0 - 8.1-10.3 HD3 LYS 31 - QE TYR 32 far 0 88 0 - 8.3-8.7 HG3 ARG 28 - QE TYR 32 far 0 62 0 - 8.4-11.8 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 7 assignments used, quality = 1.00: QB ALA 72 + QE TYR 32 OK 97 97 100 100 1.9-2.5 5698=71, 2.1/4614=44...(18) QB ALA 71 + QE TYR 32 OK 85 86 100 98 3.6-3.8 5638=66, 5637/2.2=46...(12) HG3 ARG 27 - QE TYR 32 far 0 89 0 - 7.9-10.4 HB3 LYS 26 - QE TYR 32 far 0 89 0 - 8.3-9.0 HD3 LYS 64 - QE TYR 32 far 0 77 0 - 8.4-11.6 HB2 LYS 56 - QE TYR 32 far 0 100 0 - 8.7-11.5 HG LEU 79 - QE TYR 32 far 0 65 0 - 9.3-10.7 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 2.7-3.6 5031=80, 4609/2.2=76...(17) HB3 LYS 68 + QE TYR 32 OK 80 80 100 100 2.9-4.3 3.0/4615=50...(24) HG3 LYS 31 - QE TYR 32 far 0 92 0 - 6.4-7.5 HB2 LYS 26 - QE TYR 32 far 0 99 0 - 9.8-10.6 QB ALA 60 - QE TYR 32 far 0 99 0 - 9.9-10.4 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 5 assignments used, quality = 1.00: HB3 LEU 30 + QE TYR 32 OK 97 100 100 98 3.0-4.6 1.8/4619=72...(8) QD2 LEU 23 + QE TYR 32 OK 92 92 100 100 3.0-3.9 6201=61, 4478/5698=56...(13) QD1 LEU 76 - QE TYR 32 far 0 86 0 - 5.5-7.1 HD3 LYS 26 - QE TYR 32 far 0 100 0 - 8.5-10.7 QD1 LEU 87 - QE TYR 32 far 0 99 0 - 8.8-19.4 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 1.9-3.1 2.1/4408=56...(18) QG1 VAL 20 + QE TYR 32 OK 82 84 100 98 2.6-3.6 4408=60, 2.1/4410=41...(18) QD2 LEU 76 - QE TYR 32 far 0 96 0 - 6.3-7.4 QD1 LEU 79 - QE TYR 32 far 0 97 0 - 8.0-9.4 HG2 LYS 26 - QE TYR 32 far 0 80 0 - 8.3-10.4 HG3 LYS 64 - QE TYR 32 far 0 80 0 - 8.6-10.9 QD1 LEU 12 - QE TYR 32 far 0 84 0 - 8.8-12.2 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 2.9-3.3 5048=90, 2.1/5036=81...(21) 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 2.7-3.3 5030=100, 2.1/5037=98...(19) HG3 LYS 31 + QD TYR 32 OK 78 78 100 100 4.4-6.0 3.7/4598=83, 137/654=77...(8) HB3 LYS 68 + QD TYR 32 OK 61 61 100 100 2.9-3.9 2.9/4611=94, 3.0/5518=91...(32) QB ALA 60 - QD TYR 32 far 0 94 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 4629 from cnoeabs.peaks (0.78, 6.82, 132.83 ppm; 6.11 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 30 + QD TYR 32 OK 95 95 100 100 4.8-5.3 4593/2.2=93...(11) HG3 LYS 68 + QD TYR 32 OK 67 67 100 100 1.9-3.7 1.8/5525=93, 3.7/5567=91...(33) QD1 LEU 23 + QD TYR 32 OK 33 94 35 99 6.4-7.5 ~6201=79, 4481/5047=78...(7) QD1 LEU 73 - QD TYR 32 far 0 98 0 - 7.4-9.6 QD2 LEU 79 - QD TYR 32 far 0 96 0 - 9.1-11.2 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 3.6-4.3 5519=93, 4604/2.2=84...(19) 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 3.3-4.1 5690=98, 2.1/5698=90...(12) HA ALA 71 - QE TYR 32 far 0 92 0 - 5.9-6.4 HA LEU 23 - QE TYR 32 far 0 80 0 - 6.2-7.4 HA LEU 76 - QE TYR 32 far 0 95 0 - 8.4-9.7 HA GLU 25 - QE TYR 32 far 0 82 0 - 8.5-9.2 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 4.5-4.6 133/651=92, 4603/2.5=87...(5) HA ASN 24 - HB2 TYR 32 far 0 71 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 4636 from cnoeabs.peaks (8.13, 6.67, 117.44 ppm; 5.38 A): 2 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=87...(11) H LEU 30 + QE TYR 32 OK 85 91 95 99 5.6-6.3 634/4619=77, 637/4593=62...(4) H MET 11 - QE TYR 32 far 0 72 0 - 9.7-14.7 Violated in 0 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 3.2-3.9 5688=90, 2.9/5698=72...(15) H TYR 70 - QE TYR 32 far 0 86 0 - 6.1-6.8 H ARG 28 - QE TYR 32 far 0 100 0 - 9.0-10.0 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 3 assignments used, quality = 0.00: H VAL 50 - QE TYR 32 far 9 86 10 - 5.3-6.2 H ASP 53 - QE TYR 32 far 0 97 0 - 8.7-9.5 HE ARG 27 - QE TYR 32 far 0 97 0 - 8.8-12.5 Violated in 20 structures by 1.20 A. Peak 4640 from cnoeabs.peaks (4.95, 1.94, 32.61 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 32 + HB2 GLU 33 OK 99 100 100 100 4.2-5.6 143/2044=91...(6) HA LEU 34 + HB2 GLU 33 OK 65 65 100 100 4.3-5.7 3.0/3912=83, ~151=60...(18) Violated in 0 structures by 0.00 A. Peak 4641 from cnoeabs.peaks (4.95, 1.81, 32.61 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 32 + HB3 GLU 33 OK 99 100 100 100 4.2-5.6 143/4.1=83, 4643/3.0=64...(8) HA LEU 34 + HB3 GLU 33 OK 26 65 40 100 4.3-5.8 3.0/151=84, ~3912=58...(19) Violated in 0 structures by 0.00 A. Peak 4642 from cnoeabs.peaks (4.95, 2.22, 35.42 ppm; 5.21 A): 2 out of 2 assignments used, quality = 1.00: HA TYR 32 + HG2 GLU 33 OK 100 100 100 100 3.4-6.1 143/659=87, 4643/1.8=85...(6) HA LEU 34 + HG2 GLU 33 OK 43 65 65 100 4.4-6.9 3.0/152=86, ~153=67...(13) Violated in 0 structures by 0.00 A. Peak 4643 from cnoeabs.peaks (4.94, 2.06, 35.42 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA TYR 32 + HG3 GLU 33 OK 99 100 100 99 4.2-5.1 143/660=89, 4641/3.0=53...(7) Violated in 8 structures by 0.04 A. Peak 4650 from cnoeabs.peaks (1.44, 4.63, 54.21 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 34 + HA GLU 33 OK 90 90 100 99 4.3-4.5 664/149=77, 4668=60...(10) HD2 LYS 64 - HA GLU 33 far 0 87 0 - 6.2-9.3 HB3 LYS 64 - HA GLU 33 far 0 100 0 - 7.8-11.4 HB3 LEU 76 - HA ASP 82 far 0 59 0 - 8.7-10.5 Violated in 20 structures by 0.21 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 = 0.91: QD1 ILE 35 + HB2 GLU 33 OK 91 100 95 97 3.0-5.5 4662/2049=48...(13) Violated in 2 structures by 0.06 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 - 5.1-6.7 QG1 VAL 47 - HB2 GLU 33 far 0 100 0 - 7.3-9.0 HG3 LYS 68 - HB2 GLU 33 far 0 81 0 - 7.5-8.9 QG2 VAL 47 - HB2 GLU 33 far 0 89 0 - 9.1-10.6 Violated in 20 structures by 1.85 A. Peak 4655 from cnoeabs.peaks (0.63, 1.81, 32.61 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.74: QD1 ILE 35 + HB3 GLU 33 OK 74 78 95 99 3.0-6.1 4662/3.0=68, 4658/3.0=53...(12) Violated in 1 structures by 0.06 A. Peak 4657 from cnoeabs.peaks (0.82, 2.22, 35.42 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.60: QG2 ILE 35 + HG2 GLU 33 OK 60 100 60 100 3.8-7.0 4663/1.8=87, 6080=74...(7) QG1 VAL 47 - HG2 GLU 33 far 0 100 0 - 6.5-9.6 HG3 LYS 68 - HG2 GLU 33 far 0 81 0 - 6.9-9.8 QG2 VAL 47 - HG2 GLU 33 far 0 89 0 - 8.6-11.5 Violated in 14 structures by 1.06 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 2.2-5.2 4662/1.8=87...(11) Violated in 5 structures by 0.02 A. Peak 4659 from cnoeabs.peaks (1.28, 2.22, 35.42 ppm; 5.69 A): 1 out of 4 assignments used, quality = 0.74: HG3 LYS 31 + HG2 GLU 33 OK 74 87 85 100 3.2-6.8 4664/1.8=95, 1.8/4660=65...(10) HG3 LYS 56 - HG2 GLU 33 lone 1 100 30 2 5.6-8.1 HB3 LYS 68 - HG2 GLU 33 far 0 97 0 - 9.4-11.6 QB ALA 60 - HG2 GLU 33 far 0 63 0 - 10.0-13.5 Violated in 6 structures by 0.25 A. Peak 4660 from cnoeabs.peaks (1.43, 2.22, 35.42 ppm; 5.37 A): 2 out of 3 assignments used, quality = 0.86: HG2 LYS 31 + HG2 GLU 33 OK 80 85 95 100 3.2-6.3 1.8/4659=74, ~4664=70...(10) HB3 LEU 34 + HG2 GLU 33 OK 29 100 30 98 5.8-7.5 664/152=86, 4650/2057=70...(6) HD2 LYS 64 - HG2 GLU 33 far 0 60 0 - 9.0-12.7 Violated in 4 structures by 0.00 A. Peak 4661 from cnoeabs.peaks (1.71, 2.22, 35.42 ppm; 4.53 A): 0 out of 3 assignments used, quality = 0.00: HB3 LYS 31 - HG2 GLU 33 far 10 96 10 - 5.4-8.4 HB3 GLU 51 - HG2 GLU 33 far 9 60 15 - 4.7-8.0 HB2 LEU 30 - HG2 GLU 33 far 0 81 0 - 8.5-11.9 Violated in 20 structures by 1.02 A. Peak 4662 from cnoeabs.peaks (0.64, 2.06, 35.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.91: QD1 ILE 35 + HG3 GLU 33 OK 91 97 95 100 1.9-5.5 2148/4663=70...(10) Violated in 7 structures by 0.27 A. Peak 4663 from cnoeabs.peaks (0.82, 2.06, 35.42 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.63: QG2 ILE 35 + HG3 GLU 33 OK 63 100 65 98 4.2-7.6 4657/1.8=66...(7) QG1 VAL 47 - HG3 GLU 33 far 0 100 0 - 5.8-9.7 HG3 LYS 68 - HG3 GLU 33 far 0 90 0 - 6.7-8.8 QG2 VAL 47 - HG3 GLU 33 far 0 78 0 - 8.0-11.4 Violated in 19 structures by 1.31 A. Peak 4664 from cnoeabs.peaks (1.29, 2.06, 35.42 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.38: HG3 LYS 31 + HG3 GLU 33 OK 38 95 40 99 3.5-6.5 6034=72, 4659/1.8=61...(12) HG3 LYS 56 - HG3 GLU 33 far 0 99 0 - 6.3-9.7 HB3 LYS 68 - HG3 GLU 33 far 0 99 0 - 9.1-10.8 QB ALA 60 - HG3 GLU 33 far 0 76 0 - 9.1-13.3 Violated in 13 structures by 0.76 A. Peak 4665 from cnoeabs.peaks (1.42, 2.06, 35.42 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.80: HG2 LYS 31 + HG3 GLU 33 OK 65 93 70 99 3.5-6.2 1.8/4664=83, 4660/1.8=53...(10) HB3 LEU 34 + HG3 GLU 33 OK 44 100 45 97 5.5-6.5 664/153=85, 4668/2043=63...(6) HD3 LYS 56 - HG3 GLU 33 far 0 60 0 - 7.5-11.4 HB3 LYS 64 - HG3 GLU 33 far 0 85 0 - 9.9-13.1 Violated in 13 structures by 0.05 A. Peak 4666 from cnoeabs.peaks (1.69, 2.06, 35.42 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.45: HD2 LYS 31 + HG3 GLU 33 OK 27 85 35 92 4.2-8.0 3.0/4664=56, ~4659=33...(13) HD3 LYS 31 + HG3 GLU 33 OK 25 89 30 92 5.2-8.5 3.0/4664=56, ~4659=33...(13) HB3 GLU 51 - HG3 GLU 33 far 0 99 0 - 5.8-7.5 HB3 LYS 31 - HG3 GLU 33 far 0 97 0 - 5.8-8.2 HB2 LEU 30 - HG3 GLU 33 far 0 100 0 - 9.3-11.2 Violated in 13 structures by 1.64 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 4.5-4.8 149/663=96, 4650/1.8=92...(6) HA ASN 63 - HB2 LEU 34 far 0 87 0 - 8.8-12.5 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 4.3-4.5 149/664=96, 4650=90...(10) HA ASN 63 - HB3 LEU 34 far 0 99 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 4669 from cnoeabs.peaks (2.72, 1.06, 26.57 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.95: HE2 LYS 64 + QD2 LEU 34 OK 81 85 100 95 2.3-4.8 6091=49, 4671/2.1=47...(12) HE3 LYS 64 + QD2 LEU 34 OK 76 89 90 95 2.9-5.0 1.8/6091=43, 6091=39...(13) HE3 LYS 44 - QD2 LEU 34 far 0 96 0 - 7.2-11.7 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: HB3 PHE 46 - QD2 LEU 34 far 10 99 10 - 5.9-7.0 HG2 MET 48 - QD2 LEU 34 far 9 63 15 - 5.8-6.6 Violated in 20 structures by 0.52 A. Peak 4671 from cnoeabs.peaks (2.73, 1.22, 25.00 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.88: HE2 LYS 64 + QD1 LEU 34 OK 79 95 85 98 2.5-5.4 6092=62, 3.8/4677=46...(14) HE3 LYS 64 + QD1 LEU 34 OK 43 97 45 98 2.8-5.7 1.8/6092=48, 3.8/4677=46...(15) HE3 LYS 44 - QD1 LEU 34 far 0 87 0 - 7.3-11.0 Violated in 11 structures by 0.18 A. Peak 4672 from cnoeabs.peaks (2.57, 1.22, 25.00 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 46 + QD1 LEU 34 OK 83 85 100 98 3.0-3.6 2.4/4690=65, 3.0/4691=43...(12) HB3 PHE 46 - QD1 LEU 34 far 4 87 5 - 4.2-5.1 Violated in 14 structures by 0.12 A. Peak 4673 from cnoeabs.peaks (2.33, 1.22, 25.00 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.93: HG3 MET 48 + QD1 LEU 34 OK 93 93 100 100 3.1-3.7 4861=85, 4.0/4692=42...(15) HG2 MET 11 - HG2 LYS 17 far 0 63 0 - 6.7-16.1 Violated in 0 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 4.2-4.9 2.9/4750=87, ~166=71...(9) HA THR 38 - QD2 LEU 34 far 0 68 0 - 6.9-7.9 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 3.8-5.1 4.1/4677=69...(12) 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 5 assignments used, quality = 0.00: QD1 LEU 76 - HG2 LYS 17 far 0 72 0 - 5.7-9.4 HD3 LYS 26 - HG2 LYS 17 far 0 46 0 - 6.9-12.3 QD1 LEU 87 - HG2 LYS 17 far 0 56 0 - 8.5-20.2 HD2 LYS 26 - HG2 LYS 17 far 0 50 0 - 8.5-12.9 QD2 LEU 87 - HG2 LYS 17 far 0 38 0 - 9.5-20.2 Violated in 20 structures by 4.09 A. Peak 4677 from cnoeabs.peaks (0.69, 1.22, 25.00 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.86: HG3 LYS 64 + QD1 LEU 34 OK 86 89 100 97 2.8-4.6 4735/4690=47...(13) QD2 LEU 12 - HG2 LYS 17 far 7 44 15 - 4.1-7.6 QD2 LEU 76 - HG2 LYS 17 far 0 42 0 - 6.9-10.8 QG1 VAL 50 - QD1 LEU 34 far 0 99 0 - 8.2-8.7 Violated in 9 structures by 0.13 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 2.6-3.5 4680/2.1=70, 3.0/6195=32...(13) HB ILE 35 - QD2 LEU 34 far 0 81 0 - 6.4-6.6 HB2 GLU 49 - QD2 LEU 34 far 0 99 0 - 7.8-8.4 HB VAL 66 - QD2 LEU 34 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4679 from cnoeabs.peaks (1.94, 1.22, 25.00 ppm; 3.17 A): 2 out of 9 assignments used, quality = 0.99: QE MET 48 + QD1 LEU 34 OK 94 96 100 99 3.4-3.8 4867/2.1=48, 3.3/4673=36...(21) HB VAL 47 + QD1 LEU 34 OK 82 96 95 90 3.3-4.4 4.0/4823=32...(12) HB3 GLU 22 - HG2 LYS 17 far 8 76 10 - 2.1-9.5 HB2 GLU 33 - QD1 LEU 34 far 0 100 0 - 5.7-7.1 HG2 PRO 19 - HG2 LYS 17 far 0 61 0 - 7.2-10.8 HB VAL 20 - HG2 LYS 17 far 0 74 0 - 7.5-11.1 HG3 GLU 49 - QD1 LEU 34 far 0 90 0 - 7.9-8.7 HB2 GLN 58 - QD1 LEU 34 far 0 87 0 - 8.5-9.4 HB2 LEU 76 - HG2 LYS 17 far 0 75 0 - 9.7-14.1 Violated in 16 structures by 0.06 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 1.9-3.2 4678/2.1=64, 3.0/6196=30...(13) HB ILE 35 - QD1 LEU 34 poor 13 65 20 - 4.3-5.0 HB2 GLU 22 - HG2 LYS 17 far 7 75 10 - 3.1-9.2 HB2 GLU 49 - QD1 LEU 34 far 0 100 0 - 6.0-6.9 HG3 PRO 19 - HG2 LYS 17 far 0 54 0 - 7.3-10.9 HB VAL 66 - QD1 LEU 34 far 0 100 0 - 7.9-8.9 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 4.6-5.2 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 4.6-5.1 2176/4678=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 4.2-4.7 4750=99, 166/2.1=97...(9) HD21 ASN 63 - QD2 LEU 34 far 0 60 0 - 9.3-11.9 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 3.8-5.2 4689/2.1=83, 2.2/4686=78...(13) HZ PHE 46 - QD2 LEU 34 far 0 83 0 - 5.8-7.2 Violated in 14 structures by 0.20 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 3.4-4.4 4690/2.1=91, 4635=80...(17) Violated in 4 structures by 0.02 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 2.4-3.0 4823=96, 193/4691=51...(18) H GLN 58 - QD1 LEU 34 far 0 81 0 - 9.4-10.3 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 2 assignments used, quality = 1.00: H SER 36 + QD1 LEU 34 OK 100 100 100 100 1.9-2.9 166=95, 4752/2.1=63...(18) HD21 ASN 63 - QD1 LEU 34 far 0 73 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 4689 from cnoeabs.peaks (7.33, 1.22, 25.00 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.79: QE PHE 46 + QD1 LEU 34 OK 79 99 80 100 3.8-5.1 2.2/4690=87, 4685/2.1=60...(16) HZ PHE 46 - QD1 LEU 34 far 0 92 0 - 5.7-7.0 H GLU 25 - HG2 LYS 17 far 0 38 0 - 7.6-12.3 QD TYR 70 - QD1 LEU 34 far 0 100 0 - 8.4-9.3 Violated in 19 structures by 0.62 A. Peak 4690 from cnoeabs.peaks (7.01, 1.22, 25.00 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 46 + QD1 LEU 34 OK 99 100 100 99 2.6-3.3 2.4/4672=53, 4634=51...(16) HD2 HIS 10 - HG2 LYS 17 far 0 74 0 - 8.7-12.8 Violated in 11 structures by 0.05 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 3.5-4.2 4819=74, 3.0/4672=70...(9) Violated in 5 structures by 0.02 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 2.8-3.6 4876/2104=67...(22) 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 5.4-5.8 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 2.9-3.7 4752=93, 166/2.1=90...(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 4.9-5.5 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 4.3-5.2 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 4.3-5.6 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 2.2-2.6 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; 5.25 A): 2 out of 2 assignments used, quality = 0.96: H GLU 49 + QD1 LEU 34 OK 92 92 100 100 4.7-5.3 3.6/4692=80...(13) H GLU 33 + QD1 LEU 34 OK 50 100 50 99 5.9-6.4 971/667=68, 4644/4692=67...(12) 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 4.7-5.4 4704/670=95, 4708/2.1=94...(10) Violated in 0 structures by 0.00 A. Peak 4706 from cnoeabs.peaks (4.98, 1.87, 37.61 ppm; 4.87 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 34 + HB ILE 35 OK 100 100 100 100 5.2-5.4 155/670=91, 4707/2.1=82...(11) Violated in 20 structures by 0.35 A. Peak 4707 from cnoeabs.peaks (4.99, 0.82, 17.07 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.97: HA LEU 34 + QG2 ILE 35 OK 97 97 100 100 4.8-5.2 155/2124=76, 4706/2.1=65...(11) Violated in 20 structures by 0.58 A. Peak 4708 from cnoeabs.peaks (5.62, 0.82, 17.07 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.94: HA MET 48 + QG2 ILE 35 OK 94 99 95 100 4.9-5.8 4704/2124=73...(9) Violated in 20 structures by 0.70 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 2.2-2.7 5312/2148=74...(25) 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 2.0-2.8 1.7/4709=93...(29) H LYS 56 - QG2 ILE 35 far 0 98 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 4711 from cnoeabs.peaks (8.62, 0.82, 17.07 ppm; 5.84 A): 1 out of 2 assignments used, quality = 0.75: H VAL 47 + QG2 ILE 35 OK 75 100 75 100 6.0-6.9 5969/4.4=86, 4713/2.1=81...(6) H GLN 58 - QG2 ILE 35 far 0 81 0 - 6.8-7.2 Violated in 20 structures by 0.79 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 4.8-6.0 4769/163=95, 5980/670=80...(9) H GLN 58 - HB ILE 35 far 0 92 0 - 8.0-8.9 Violated in 11 structures by 0.07 A. Peak 4714 from cnoeabs.peaks (9.44, 0.82, 17.07 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: H GLU 49 - QG2 ILE 35 poor 19 97 20 - 5.1-6.0 H GLU 33 - QG2 ILE 35 far 0 100 0 - 6.4-6.9 Violated in 20 structures by 0.75 A. Peak 4715 from cnoeabs.peaks (9.43, 1.14, 26.82 ppm; 5.32 A): 2 out of 2 assignments used, quality = 1.00: H GLU 49 + HG12 ILE 35 OK 100 100 100 100 3.6-4.7 6182=97, 4956/2.1=94...(12) H GLU 33 + HG12 ILE 35 OK 73 96 85 89 5.3-6.8 4717/2.1=43...(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 4.1-4.8 6182/1.8=86, 4956/2.1=86...(12) H GLU 33 - HG13 ILE 35 far 0 96 0 - 6.3-6.7 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 99 100 100 99 3.8-4.8 2044/4653=58...(17) H GLU 49 + QD1 ILE 35 OK 97 97 100 100 2.1-2.9 4956=95, 6182/2.1=68...(20) 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 2.8-3.7 5307=98, 1.7/5312=74...(31) H LYS 56 - QD1 ILE 35 far 0 100 0 - 8.0-9.3 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 2 assignments used, quality = 1.00: HE21 GLN 58 + HG13 ILE 35 OK 100 100 100 100 1.9-5.2 5307/2.1=100...(29) H LYS 56 - HG13 ILE 35 far 0 93 0 - 9.5-12.9 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 2.8-4.9 4718/2.1=100...(28) 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 3.6-4.5 5312=99, 1.7/5307=84...(27) Violated in 16 structures by 0.21 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 2.9-5.3 ~5307=96, ~4718=95...(28) 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 3.0-5.7 5312/2.1=100, 5310=97...(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 2.3-4.2 4727/1.8=86, 4730/2.1=81...(13) 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 3.3-4.9 155/672=94, 4706/3.0=77...(13) 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 3.4-5.0 155/2138=96, 4725/1.8=88...(11) HA TYR 32 - HG13 ILE 35 far 0 71 0 - 8.0-8.6 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 2.8-4.8 4730/2.1=79...(12) 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 3.3-4.7 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 3.4-3.9 3.0/4963=67, 3.0/4970=66...(29) 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 2.0-3.1 4727/2.1=69, 4704/674=69...(14) 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 2.2-3.0 155/674=85, 4.8/2146=71...(15) HA TYR 32 + QD1 ILE 35 OK 50 71 95 74 5.5-6.3 3.6/4717=35...(5) 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 6.0-6.7 4935/4978=82...(7) H LEU 34 + QD1 ILE 35 OK 99 99 100 100 3.5-4.7 4681/2148=91, 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 4.1-6.1 3.9/4837=91, 4769/167=84...(8) H GLN 58 + QD1 ILE 35 OK 81 81 100 100 5.5-6.5 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; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 34 + HA ILE 35 OK 99 99 100 100 4.6-5.8 ~155=53, 156/3.0=52...(14) HB3 GLU 49 + HA ILE 35 OK 73 92 80 100 5.5-6.1 4970/2146=70...(8) HG2 GLU 49 - HA ILE 35 far 0 95 0 - 7.6-8.4 Violated in 1 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 3.5-4.0 4.0/163=95, 1.8/4737=93...(10) 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 3.3-3.9 678/163=91, 4739/2.1=76...(11) HA LYS 68 - HB ILE 35 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4738 from cnoeabs.peaks (3.75, 0.82, 17.07 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: HB2 SER 36 + QG2 ILE 35 OK 99 100 100 99 4.4-5.0 1.8/4739=80, 677/3924=55...(8) Violated in 20 structures by 0.41 A. Peak 4739 from cnoeabs.peaks (3.58, 0.82, 17.07 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.96: HB3 SER 36 + QG2 ILE 35 OK 96 97 100 99 4.4-4.7 1.8/4738=74, 678/3924=54...(8) Violated in 20 structures by 0.27 A. Peak 4740 from cnoeabs.peaks (3.75, 0.65, 10.73 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 36 + QD1 ILE 35 OK 100 100 100 100 4.7-6.1 4760=99, 4738/2148=90...(10) HA LYS 65 - QD1 ILE 35 far 0 89 0 - 9.5-11.1 Violated in 19 structures by 0.42 A. Peak 4741 from cnoeabs.peaks (3.56, 0.65, 10.73 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.96: HB3 SER 36 + QD1 ILE 35 OK 96 96 100 100 3.5-6.1 4766=95, 1.8/4760=86...(10) HA LYS 68 - QD1 ILE 35 far 8 81 10 - 6.1-7.0 Violated in 19 structures by 0.58 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 3.4-3.9 5280=89, 1.8/4743=86...(34) 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 2.0-3.5 5285=72, 1.8/4742=64...(32) 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 1.9-2.3 4970=50, 1.8/4963=47...(25) HG2 GLU 49 + QD1 ILE 35 OK 100 100 100 100 3.7-4.1 4978=46, 3.0/4963=37...(27) HB2 LEU 34 - QD1 ILE 35 far 0 73 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 4745 from cnoeabs.peaks (2.00, 1.23, 26.82 ppm; 4.25 A): 2 out of 3 assignments used, quality = 0.94: HB3 GLU 49 + HG13 ILE 35 OK 92 92 100 100 2.1-4.4 4746/1.8=78, 4967=75...(24) HG2 GLU 49 + HG13 ILE 35 OK 24 95 25 100 3.8-7.2 4978/2.1=69, 3.0/4987=57...(23) HB2 LEU 34 - HG13 ILE 35 far 0 99 0 - 5.8-7.4 Violated in 1 structures by 0.01 A. Peak 4746 from cnoeabs.peaks (2.00, 1.14, 26.82 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.92: HB3 GLU 49 + HG12 ILE 35 OK 92 92 100 100 2.6-3.9 4970/2.1=71, 1.8/4986=70...(26) HG2 GLU 49 - HG12 ILE 35 far 14 95 15 - 4.5-6.4 HB2 LEU 34 - HG12 ILE 35 far 0 99 0 - 5.2-7.3 Violated in 0 structures by 0.00 A. Peak 4747 from cnoeabs.peaks (2.03, 0.82, 17.07 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.94: HB3 GLU 49 + QG2 ILE 35 OK 94 95 100 100 3.5-3.9 1.8/4964=53...(23) HG3 GLU 33 - QG2 ILE 35 poor 18 60 35 87 4.2-7.6 1.8/4657=42, 4663=33...(7) HG2 GLU 49 - QG2 ILE 35 far 0 92 0 - 5.0-5.9 Violated in 19 structures by 0.24 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 5 assignments used, quality = 0.92: HB VAL 47 + HB2 SER 36 OK 92 92 100 100 1.9-3.6 4761/1.8=81, 4831=53...(10) HB3 GLN 58 - HB2 SER 36 far 0 71 0 - 7.0-8.5 QE MET 48 - HB2 SER 36 far 0 92 0 - 8.0-9.8 HG3 GLU 49 - HB2 SER 36 far 0 97 0 - 9.5-11.1 HB2 GLU 33 - HB2 SER 36 far 0 65 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 4756 from cnoeabs.peaks (1.84, 3.75, 64.54 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.42: HB3 GLU 37 + HB2 SER 36 OK 42 71 70 85 5.5-6.5 4.1/3929=71, 4680/4757=46 HB2 GLU 37 - HB2 SER 36 poor 14 81 25 71 5.6-6.4 4.1/3929=71 HB2 LYS 44 - HB2 SER 36 far 0 78 0 - 6.6-13.3 HB2 GLU 49 - HB2 SER 36 far 0 98 0 - 8.8-9.9 HB3 GLU 33 - HB2 SER 36 far 0 78 0 - 9.7-12.4 Violated in 20 structures by 0.86 A. Peak 4757 from cnoeabs.peaks (1.20, 3.75, 64.54 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.80: QD1 LEU 34 + HB2 SER 36 OK 80 81 100 100 4.1-5.6 4763/1.8=81...(10) HG2 ARG 45 - HB2 SER 36 poor 19 76 25 - 5.0-8.5 HG3 LYS 44 - HB2 SER 36 far 0 87 0 - 6.3-13.6 Violated in 2 structures by 0.03 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 poor 20 100 20 - 4.3-7.8 QD2 LEU 34 - HB2 SER 36 far 0 90 0 - 6.1-6.7 Violated in 20 structures by 1.09 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 99 100 100 99 2.8-4.2 2.1/4755=55, ~4765=41...(14) QG2 VAL 47 + HB2 SER 36 OK 78 78 100 99 1.9-3.6 4765/1.8=71, 2.1/4755=55...(12) QG2 ILE 35 - HB2 SER 36 far 0 100 0 - 4.4-5.0 Violated in 1 structures by 0.00 A. Peak 4760 from cnoeabs.peaks (0.65, 3.75, 64.54 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: QD1 ILE 35 + HB2 SER 36 OK 99 99 100 100 4.7-6.1 4740=93, 2148/4738=88...(9) Violated in 19 structures by 0.53 A. Peak 4761 from cnoeabs.peaks (1.92, 3.57, 64.54 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.92: HB VAL 47 + HB3 SER 36 OK 92 92 100 100 1.9-3.9 2.1/4765=74, 4755/1.8=64...(11) HB3 GLN 58 - HB3 SER 36 far 0 71 0 - 6.0-8.8 QE MET 48 - HB3 SER 36 far 0 92 0 - 8.3-9.5 HB2 GLU 33 - HB3 SER 36 far 0 65 0 - 9.8-11.9 HG3 GLU 49 - HB3 SER 36 far 0 97 0 - 9.8-11.6 Violated in 15 structures by 0.07 A. Peak 4762 from cnoeabs.peaks (1.84, 3.57, 64.54 ppm; 4.90 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 37 - HB3 SER 36 far 0 83 0 - 5.9-6.7 HB2 GLU 37 - HB3 SER 36 far 0 68 0 - 5.9-7.1 HB2 LYS 44 - HB3 SER 36 far 0 65 0 - 6.4-13.8 HB2 GLU 49 - HB3 SER 36 far 0 100 0 - 8.8-9.8 HB3 GLU 33 - HB3 SER 36 far 0 65 0 - 10.0-12.1 Violated in 20 structures by 0.59 A. Peak 4763 from cnoeabs.peaks (1.20, 3.57, 64.54 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 34 + HB3 SER 36 OK 90 90 100 100 4.4-5.3 4757/1.8=78...(10) HG13 ILE 35 - HB3 SER 36 poor 18 60 30 - 5.2-6.3 HG3 LYS 44 - HB3 SER 36 far 4 76 5 - 5.9-14.6 HG2 ARG 45 - HB3 SER 36 far 0 63 0 - 6.1-8.9 Violated in 5 structures by 0.05 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 poor 9 95 30 31 4.4-7.8 4780/3930=28, 4768/3.0=3 Violated in 18 structures by 1.41 A. Peak 4765 from cnoeabs.peaks (0.83, 3.57, 64.54 ppm; 3.15 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 47 + HB3 SER 36 OK 94 96 100 99 2.0-3.7 2.1/4761=55, 4834=50...(14) QG1 VAL 47 - HB3 SER 36 poor 20 99 20 - 2.6-4.4 QG2 ILE 35 - HB3 SER 36 far 0 100 0 - 4.4-4.7 Violated in 16 structures by 0.26 A. Peak 4766 from cnoeabs.peaks (0.65, 3.57, 64.54 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: QD1 ILE 35 + HB3 SER 36 OK 100 100 100 100 3.5-6.1 4741=96, 2148/4739=91...(10) Violated in 19 structures by 0.57 A. Peak 4767 from cnoeabs.peaks (0.81, 4.56, 57.61 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.63: QG2 VAL 47 + HA SER 36 OK 63 63 100 100 4.2-4.6 4765/3.0=59, ~4754=41...(16) QG1 VAL 47 - HA SER 36 far 5 98 5 - 4.8-5.5 QG2 ILE 35 - HA SER 36 far 5 97 5 - 4.8-5.3 Violated in 20 structures by 0.43 A. Peak 4768 from cnoeabs.peaks (1.06, 4.56, 57.61 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 34 + HA SER 36 OK 99 100 100 99 4.2-4.9 4750/2.9=60, ~166=45...(9) QG2 THR 38 - HA SER 36 poor 12 93 30 43 4.5-7.6 4780/3928=25, 4764/3.0=23 Violated in 19 structures by 0.31 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 2.7-5.7 4826=99, 4825/1.8=96...(10) Violated in 3 structures by 0.04 A. Peak 4771 from cnoeabs.peaks (8.62, 3.57, 64.54 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.30: H VAL 47 + HB3 SER 36 OK 30 100 30 100 3.8-5.9 4825=100, 3.9/4765=72...(10) H GLN 58 - HB3 SER 36 far 0 81 0 - 9.4-12.0 Violated in 15 structures by 0.77 A. Peak 4774 from cnoeabs.peaks (7.33, 1.79, 35.45 ppm; 5.93 A): 3 out of 5 assignments used, quality = 1.00: QE PHE 46 + HG3 GLU 37 OK 98 99 100 100 2.4-5.0 ~4742=82, ~4642=45...(13) HZ PHE 46 + HG3 GLU 37 OK 83 92 100 90 2.7-6.2 4642/1.8=53, ~4639=36...(6) QD TYR 70 + HB2 MET 48 OK 23 98 35 66 6.2-8.7 4695/4851=24...(9) QE PHE 46 - HB2 MET 48 far 0 97 0 - 8.4-9.8 H ALA 75 - HB2 MET 48 far 0 69 0 - 9.8-11.2 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 96 97 100 99 2.9-5.6 3.8/4742=85, 4642=53...(7) QE PHE 46 + HG2 GLU 37 OK 95 95 100 100 2.0-4.3 2.2/4742=95...(12) 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 3.3-5.4 4678/3.0=97, 2.1/4779=75...(11) QG2 THR 38 + HG2 GLU 37 OK 63 73 100 86 4.1-5.9 4.0/176=61, 4777/1.8=35...(5) QG2 VAL 66 - HG2 GLU 37 far 0 93 0 - 8.9-11.4 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 3.1-5.3 4678/3.0=90, ~4680=62...(10) QG2 THR 38 + HG3 GLU 37 OK 60 85 95 74 4.5-6.7 4.0/3935=55, 4789/1.8=27 QD2 LEU 34 - HB2 MET 48 far 0 99 0 - 6.4-7.3 QG2 VAL 66 - HB2 MET 48 far 0 83 0 - 7.7-9.2 QG2 VAL 66 - HG3 GLU 37 far 0 85 0 - 8.8-11.5 HG2 LYS 56 - HB2 MET 48 far 0 98 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 4778 from cnoeabs.peaks (1.22, 1.79, 35.45 ppm; 4.55 A): 4 out of 6 assignments used, quality = 1.00: QD1 LEU 34 + HG3 GLU 37 OK 99 100 100 99 3.6-5.0 4680/3.0=81, ~4678=49...(10) QD1 LEU 34 + HB2 MET 48 OK 99 99 100 100 4.4-5.0 4673/3.0=77, 4692/3.0=73...(13) HD2 LYS 68 + HB2 MET 48 OK 63 96 65 100 4.3-5.7 5.2/4878=42, ~6101=39...(27) HD3 LYS 68 + HB2 MET 48 OK 53 96 55 100 4.7-5.8 5.2/4878=42, ~6101=39...(27) HG13 ILE 35 - HB2 MET 48 far 5 93 5 - 5.4-7.0 HG13 ILE 35 - HG3 GLU 37 far 0 95 0 - 9.0-11.7 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 4.0-5.4 4680/3.0=90...(11) HG3 LYS 44 - HG2 GLU 37 far 11 76 15 - 5.9-9.9 HG2 ARG 45 - HG2 GLU 37 far 0 63 0 - 7.4-10.6 HG13 ILE 35 - HG2 GLU 37 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 4786 from cnoeabs.peaks (3.71, 4.19, 71.53 ppm; 5.56 A): 1 out of 1 assignment used, quality = 0.97: HA2 GLY 39 + HB THR 38 OK 97 99 100 98 3.6-5.7 3.0/3937=84, ~3938=66...(4) Violated in 8 structures by 0.04 A. Peak 4787 from cnoeabs.peaks (1.44, 4.19, 71.53 ppm; 5.85 A): 2 out of 2 assignments used, quality = 0.71: HB3 ARG 45 + HB THR 38 OK 63 97 95 68 2.0-8.1 4783/3.8=51, ~4789=34 HD2 LYS 44 + HB THR 38 OK 23 78 55 53 4.6-9.7 4802/3.8=52 Violated in 1 structures by 0.00 A. Peak 4788 from cnoeabs.peaks (2.94, 1.08, 21.24 ppm; 4.83 A): 1 out of 7 assignments used, quality = 0.21: HD3 ARG 45 + QG2 THR 38 OK 21 97 75 28 2.7-6.8 3.6/4789=27 HD2 ARG 45 - QG2 THR 38 poor 19 97 70 28 3.2-6.5 3.6/4789=27 HB3 HIS 15 - QG2 THR 13 poor 12 46 25 - 3.4-9.6 HB2 ASN 63 - QG2 THR 38 far 0 57 0 - 6.6-11.1 HE2 LYS 91 - QG2 THR 38 far 0 81 0 - 7.9-41.0 HE3 LYS 91 - QG2 THR 38 far 0 81 0 - 8.3-41.9 HB2 ASN 24 - QG2 THR 13 far 0 43 0 - 9.4-16.6 Violated in 12 structures by 0.45 A. Peak 4789 from cnoeabs.peaks (1.50, 1.08, 21.24 ppm; 4.15 A): 3 out of 11 assignments used, quality = 0.82: HB2 ARG 45 + QG2 THR 38 OK 51 99 75 69 2.8-6.8 6180/688=34, 3.6/4788=23...(4) HG2 GLU 37 + QG2 THR 38 OK 43 100 65 66 4.1-5.9 176/2202=41, 4.9/4780=20...(5) QB ALA 72 + QG2 THR 13 OK 36 60 65 93 4.4-12.3 4378/4374=41...(9) HD2 LYS 17 - QG2 THR 13 far 0 62 0 - 5.3-10.8 HD3 LYS 17 - QG2 THR 13 far 0 62 0 - 5.4-10.3 HB2 LEU 85 - QG2 THR 13 far 0 58 0 - 5.6-17.1 HG LEU 34 - QG2 THR 38 far 0 95 0 - 7.3-9.8 HB3 LYS 26 - QG2 THR 13 far 0 52 0 - 7.5-18.2 QB ALA 71 - QG2 THR 13 far 0 49 0 - 7.7-14.1 HG LEU 79 - QG2 THR 13 far 0 35 0 - 8.3-20.9 HD3 LYS 64 - QG2 THR 38 far 0 78 0 - 8.5-12.3 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 = 0.84: HA2 GLY 39 + HA LYS 44 OK 84 100 90 93 2.0-8.8 6064=87, 183/4804=29 HA LYS 65 - HA MET 11 far 0 47 0 - 8.7-15.1 Violated in 2 structures by 0.38 A. Peak 4796 from cnoeabs.peaks (7.33, 1.54, 32.30 ppm; 4.65 A): 2 out of 3 assignments used, quality = 0.96: QE PHE 46 + HB3 LYS 44 OK 85 97 90 98 1.9-7.8 ~4645=40, 4798/2.9=38...(15) HZ PHE 46 + HB3 LYS 44 OK 76 96 80 99 3.6-9.6 4645/2.9=58, 4643/3.7=55...(14) QD TYR 70 - HB3 LYS 44 far 0 100 0 - 9.8-12.6 Violated in 2 structures by 0.22 A. Peak 4797 from cnoeabs.peaks (7.34, 1.37, 23.90 ppm; 5.20 A): 2 out of 2 assignments used, quality = 0.96: QE PHE 46 + HG2 LYS 44 OK 90 100 90 100 1.9-10.2 ~4645=62, 4638/1.8=53...(18) HZ PHE 46 + HG2 LYS 44 OK 62 83 75 100 3.9-12.2 4645/1.8=72, 4643/3.0=65...(14) Violated in 2 structures by 0.38 A. Peak 4798 from cnoeabs.peaks (7.33, 1.18, 23.90 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 46 + HG3 LYS 44 OK 85 95 90 99 2.0-9.9 2.2/4645=55, 4638=42...(18) HZ PHE 46 + HG3 LYS 44 OK 78 97 80 100 2.4-11.8 4645=61, 4643/3.0=53...(15) Violated in 2 structures by 0.44 A. Peak 4799 from cnoeabs.peaks (7.33, 1.42, 27.58 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.98: QE PHE 46 + HD2 LYS 44 OK 89 99 90 100 2.0-9.4 2.2/4643=64, ~4644=59...(15) HZ PHE 46 + HD2 LYS 44 OK 78 92 85 100 3.1-11.6 4644/1.8=78, 4643=74...(13) Violated in 2 structures by 0.38 A. Peak 4800 from cnoeabs.peaks (7.33, 1.29, 27.58 ppm; 4.50 A): 2 out of 5 assignments used, quality = 0.97: QE PHE 46 + HD3 LYS 44 OK 85 95 90 100 2.1-10.9 2.2/4644=69, ~4643=51...(15) HZ PHE 46 + HD3 LYS 44 OK 83 97 85 100 3.4-13.1 4644=88, 4643/1.8=74...(13) QE PHE 46 - HG3 ARG 45 far 0 41 0 - 6.3-8.2 QD TYR 70 - HG3 ARG 45 far 0 47 0 - 7.5-10.1 HZ PHE 46 - HG3 ARG 45 far 0 44 0 - 7.8-10.5 Violated in 2 structures by 0.54 A. Peak 4801 from cnoeabs.peaks (8.50, 1.29, 27.58 ppm; 5.76 A): 2 out of 4 assignments used, quality = 0.59: H THR 38 + HD3 LYS 44 OK 46 76 70 86 4.2-8.9 4802/1.8=78...(3) H THR 38 + HG3 ARG 45 OK 24 30 90 91 3.4-7.1 6180/2.9=59, 4783/2.9=47...(4) H GLY 61 - HG3 ARG 45 lone 2 21 100 9 3.0-6.4 5373/4835=6 H GLY 61 - HD3 LYS 44 far 0 57 0 - 8.3-11.3 Violated in 3 structures by 0.07 A. Peak 4802 from cnoeabs.peaks (8.49, 1.42, 27.58 ppm; 5.67 A): 1 out of 1 assignment used, quality = 0.46: H THR 38 + HD2 LYS 44 OK 46 96 60 79 4.3-8.0 4801/1.8=47...(4) Violated in 12 structures by 0.77 A. Peak 4804 from cnoeabs.peaks (8.36, 4.34, 55.12 ppm; 4.72 A): 2 out of 5 assignments used, quality = 0.85: H GLY 40 + HA LYS 44 OK 65 96 85 79 2.2-7.3 183/6064=64, 4791/3.0=41 H GLY 39 + HA LYS 44 OK 59 96 80 77 3.8-8.2 3.0/6064=70, 976/4784=23 H TYR 70 - HA MET 11 far 2 34 5 - 5.6-12.7 H ASN 90 - HA MET 11 far 0 61 0 - 7.0-37.3 H ALA 72 - HA MET 11 far 0 57 0 - 8.5-14.0 Violated in 4 structures by 0.14 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 2.0-3.3 5406=98, 4631/2.2=95...(9) HA THR 38 - QD PHE 46 lone 5 89 65 8 5.1-6.6 3.2/5968=6 HA ASP 43 - QD PHE 46 far 0 75 0 - 7.3-10.0 HA GLU 33 - QD PHE 46 far 0 99 0 - 8.9-10.0 HA HIS 42 - QD PHE 46 far 0 99 0 - 9.3-12.0 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 2.8-3.6 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 5 assignments used, quality = 1.00: HB VAL 66 + QD PHE 46 OK 93 99 100 94 5.3-6.1 5392/5403=89...(3) HB2 GLU 37 + QD PHE 46 OK 80 80 100 100 2.3-4.8 3.0/4742=91, 4818/3.7=78...(12) HB2 LYS 44 + QD PHE 46 OK 71 77 95 96 2.4-7.5 ~4796=43, ~4638=39...(10) HB3 GLU 37 + QD PHE 46 OK 70 70 100 100 2.1-4.5 4680/4690=91...(13) HB3 GLU 33 - QD PHE 46 far 0 77 0 - 9.9-11.8 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 2.7-4.9 4779/4634=54...(10) HG LEU 34 + QD PHE 46 OK 94 94 100 100 5.4-6.2 2.1/4634=98, 2.1/4635=90...(9) HD3 LYS 64 + QD PHE 46 OK 77 77 100 100 2.0-6.3 2.9/5443=81, 2.9/5441=68...(19) HB2 ARG 45 - QD PHE 46 lone 3 99 100 4 4.5-6.0 4789/5968=2 QB ALA 71 - QD PHE 46 far 0 86 0 - 8.0-8.9 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 2.6-3.3 4690=98, 4672/2.4=85...(17) HD3 LYS 68 - QD PHE 46 far 0 97 0 - 7.0-8.6 HG13 ILE 35 - QD PHE 46 far 0 94 0 - 7.5-10.0 HD2 LYS 68 - QD PHE 46 far 0 97 0 - 7.6-8.9 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 = 0.96: HB VAL 47 + HA PHE 46 OK 96 98 100 98 4.6-4.7 2.1/4820=86, 4.0/193=83 QE MET 48 - HA PHE 46 far 0 98 0 - 6.9-7.7 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 2.9-4.8 3.0/6055=87, 4.4/6058=60...(5) HB2 LYS 44 - HA PHE 46 far 9 90 10 - 5.3-8.1 HB VAL 66 - HA PHE 46 far 0 96 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 4819 from cnoeabs.peaks (1.20, 5.16, 56.57 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 34 + HA PHE 46 OK 90 90 100 100 3.5-4.2 4691=90, 4823/193=75...(9) HG2 ARG 45 - HA PHE 46 poor 10 63 65 26 3.9-6.6 4840/4820=25 HG13 ILE 35 - HA PHE 46 far 0 60 0 - 6.5-9.6 HG3 LYS 44 - HA PHE 46 far 0 76 0 - 6.5-8.8 HD3 LYS 68 - HA PHE 46 far 0 68 0 - 9.5-10.7 Violated in 1 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 = 0.71: QG2 VAL 47 + HA PHE 46 OK 71 78 100 90 3.1-3.6 3.9/193=70, 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 - 7.6-8.6 HG3 LYS 68 - HA PHE 46 far 0 90 0 - 8.6-10.5 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 = 0.88: QB ALA 67 + HB2 PHE 46 OK 88 93 100 95 2.2-3.5 5488/2.4=48, 4824/194=48...(9) HB2 LYS 64 - HB2 PHE 46 poor 20 100 20 - 3.9-6.1 HG2 LYS 68 - HB2 PHE 46 far 0 97 0 - 6.3-8.5 HG2 LYS 44 - HB2 PHE 46 far 0 95 0 - 6.8-11.2 QB ALA 69 - HB2 PHE 46 far 0 63 0 - 8.1-9.4 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 3.0-3.6 4690/2.4=87, 4672=82...(12) HG13 ILE 35 - HB2 PHE 46 far 0 73 0 - 6.4-9.4 HD3 LYS 68 - HB2 PHE 46 far 0 81 0 - 7.0-8.3 HG3 LYS 44 - HB2 PHE 46 far 0 63 0 - 7.0-10.4 HD2 LYS 68 - HB2 PHE 46 far 0 83 0 - 8.0-8.7 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 5 assignments used, quality = 0.92: QB ALA 60 + HA VAL 47 OK 92 92 100 100 2.6-3.9 5350=92, 2.1/5351=89...(15) HG3 ARG 45 - HA VAL 47 far 0 99 0 - 5.5-7.8 HG2 LYS 91 - HA VAL 47 far 0 68 0 - 7.8-40.7 HG3 LYS 91 - HA VAL 47 far 0 68 0 - 8.8-42.2 HB VAL 50 - HA VAL 47 far 0 100 0 - 9.8-10.2 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 = 0.80: HG3 MET 48 + HA VAL 47 OK 80 85 100 94 3.6-4.2 719/199=69, 4860/5503=47...(6) HG2 GLN 58 - HA VAL 47 far 0 76 0 - 7.0-7.6 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 1.9-3.6 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 1.9-3.9 4761=92, 4765/2.1=88...(11) 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 100 100 100 100 1.9-3.6 1.8/4765=86, 4755/2.1=71...(11) HB2 SER 36 + QG1 VAL 47 OK 55 55 100 100 2.8-4.2 4755/2.1=71, ~4765=55...(13) HA2 GLY 40 - QG2 VAL 47 far 0 87 0 - 8.9-12.8 HA LYS 65 - QG1 VAL 47 far 0 50 0 - 9.5-10.4 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 100 100 100 100 2.0-3.7 4765=96, 4761/2.1=64...(12) HB3 SER 36 + QG1 VAL 47 OK 47 56 85 99 2.6-4.4 4765/2.1=73, 4761/2.1=64...(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 96 1.7-2.9 5369=58, 5350/3.2=30...(18) QB ALA 60 + QG1 VAL 47 OK 41 54 80 96 2.4-3.7 5369=41, 5369/2.1=35...(18) HG3 ARG 45 + QG2 VAL 47 OK 39 92 70 61 2.9-6.0 1.8/4840=44, 3.0/6011=13...(5) HG3 ARG 45 - QG1 VAL 47 far 0 46 0 - 5.5-8.2 HD3 LYS 44 - QG2 VAL 47 far 0 96 0 - 5.5-10.3 HD3 LYS 44 - QG1 VAL 47 far 0 50 0 - 7.6-12.6 HB VAL 50 - QG1 VAL 47 far 0 37 0 - 8.1-8.7 HG3 LYS 56 - QG1 VAL 47 far 0 36 0 - 8.3-10.4 HB3 LYS 68 - QG1 VAL 47 far 0 52 0 - 8.6-9.2 HB3 LYS 68 - QG2 VAL 47 far 0 97 0 - 9.7-10.2 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 2.8-4.2 4755/2.1=91, ~4765=76...(14) HB2 SER 36 + QG2 VAL 47 OK 55 55 100 100 1.9-3.6 1.8/4765=99, 4755/2.1=91...(12) HA2 GLY 40 - QG2 VAL 47 far 0 43 0 - 8.9-12.8 HA LYS 65 - QG1 VAL 47 far 0 96 0 - 9.5-10.4 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; 3.65 A): 1 out of 2 assignments used, quality = 0.96: QD1 ILE 35 + QG1 VAL 47 OK 96 97 100 100 1.8-4.1 2.1/2134=38, ~6036=38...(21) QD1 ILE 35 - QG2 VAL 47 far 3 51 5 - 3.8-5.8 Violated in 16 structures by 0.19 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 3.2-5.4 6036=98, ~4837=67...(13) QG1 VAL 66 - HB VAL 47 far 0 85 0 - 9.0-10.0 Violated in 1 structures by 0.03 A. Peak 4839 from cnoeabs.peaks (1.22, 1.93, 33.48 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 34 + HB VAL 47 OK 99 99 100 100 3.3-4.4 166/5970=76, 4687/4.0=72...(12) HG13 ILE 35 + HB VAL 47 OK 99 99 100 100 2.4-5.4 1.8/6036=97, ~4841=71...(12) 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 4 assignments used, quality = 0.57: HG2 ARG 45 + QG2 VAL 47 OK 57 99 95 61 2.8-5.4 3.0/6011=22, 1.8/4835=20...(6) HG2 ARG 45 - QG1 VAL 47 far 0 54 0 - 5.2-7.7 HG3 LYS 44 - QG2 VAL 47 far 0 100 0 - 5.3-10.2 HG3 LYS 44 - QG1 VAL 47 far 0 56 0 - 7.5-12.4 Violated in 8 structures by 0.18 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 96 2.0-4.1 6036/2.1=44, 1.8/2141=38...(15) HG12 ILE 35 - QG2 VAL 47 poor 13 63 20 - 4.4-6.4 QG1 VAL 66 - QG2 VAL 47 far 0 100 0 - 6.6-7.5 QG1 VAL 66 - QG1 VAL 47 far 0 56 0 - 7.0-8.0 Violated in 1 structures by 0.02 A. Peak 4842 from cnoeabs.peaks (2.94, 0.84, 20.61 ppm; 4.86 A): 2 out of 10 assignments used, quality = 0.98: HD3 ARG 45 + QG2 VAL 47 OK 87 93 95 98 3.2-6.7 3.0/4840=88, 1.8/6011=50...(6) HD2 ARG 45 + QG2 VAL 47 OK 87 93 95 98 2.8-6.6 3.0/4840=88, 6011=50...(6) HD3 ARG 45 - QG1 VAL 47 far 7 48 15 - 5.3-9.2 HD2 ARG 45 - QG1 VAL 47 far 5 48 10 - 5.1-9.0 HE2 LYS 91 - QG2 VAL 47 far 4 71 5 - 5.2-37.2 HE3 LYS 91 - QG1 VAL 47 far 2 33 5 - 4.7-36.0 HE2 LYS 91 - QG1 VAL 47 far 2 33 5 - 5.5-35.3 HE3 LYS 91 - QG2 VAL 47 far 0 71 0 - 6.0-37.9 HB2 ASN 63 - QG2 VAL 47 far 0 68 0 - 8.1-9.7 HB2 ASN 63 - QG1 VAL 47 far 0 31 0 - 9.2-11.1 Violated in 2 structures by 0.05 A. Peak 4846 from cnoeabs.peaks (1.51, 5.61, 52.17 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 34 + HA MET 48 OK 99 99 100 100 4.9-5.5 2.1/4692=86, 158/4704=71...(12) QB ALA 71 + HA MET 48 OK 94 95 100 100 4.4-5.0 4898/3.0=81, 4843/3.0=74...(12) HD3 LYS 64 - HA MET 48 far 0 89 0 - 6.2-8.5 QB ALA 72 - HA MET 48 far 0 93 0 - 8.2-9.1 HG2 GLU 37 - HA MET 48 far 0 100 0 - 8.7-10.7 HB2 ARG 45 - HA MET 48 far 0 100 0 - 9.6-12.3 HB2 LYS 56 - HA MET 48 far 0 99 0 - 9.7-11.3 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 7 assignments used, quality = 1.00: QB ALA 67 + HA MET 48 OK 100 100 100 100 3.7-4.3 4844/3.0=85...(13) HG2 LYS 68 + HA MET 48 OK 30 100 30 99 4.8-6.1 4865/2445=70, ~6101=39...(12) HB2 LYS 64 - HA MET 48 far 0 97 0 - 6.9-8.9 HB3 LYS 56 - HA MET 48 far 0 100 0 - 8.5-9.5 QB ALA 69 - HA MET 48 far 0 96 0 - 8.6-9.1 QB ALA 89 - HA MET 48 far 0 89 0 - 9.6-34.4 HG2 LYS 91 - HA MET 48 far 0 78 0 - 9.9-40.1 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 2.8-3.6 4692=79, 2104/4876=61...(21) HG13 ILE 35 + HA MET 48 OK 69 73 95 99 2.8-4.8 2.1/4730=50, 3.2/4708=42...(12) HD2 LYS 68 - HA MET 48 far 0 83 0 - 6.4-6.9 HD3 LYS 68 - HA MET 48 far 0 81 0 - 6.6-7.7 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 3.6-4.1 202/3.0=80, 4837/4730=43...(22) HG3 LYS 68 + HA MET 48 OK 44 90 50 98 4.6-5.6 4955/204=62...(13) QG2 ILE 35 - HA MET 48 far 10 100 10 - 4.9-5.8 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 2.0-3.1 4730=100, 2.1/4727=88...(14) 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 2.6-4.0 4865/2446=53...(25) QB ALA 67 + HB2 MET 48 OK 99 100 100 99 2.3-4.2 5505/3.0=61, 4844/716=58...(19) HB2 LYS 64 - HG3 GLU 37 far 0 98 0 - 4.9-9.0 HG2 LYS 44 - HG3 GLU 37 far 0 99 0 - 5.1-10.8 QB ALA 67 - HG3 GLU 37 far 0 99 0 - 5.8-8.4 QB ALA 69 - HB2 MET 48 far 0 89 0 - 6.0-7.7 HB2 LYS 64 - HB2 MET 48 far 0 99 0 - 6.3-8.3 HB3 LYS 56 - HB2 MET 48 far 0 97 0 - 8.5-10.2 QB ALA 89 - HB2 MET 48 far 0 96 0 - 9.7-33.2 Violated in 0 structures by 0.00 A. Peak 4852 from cnoeabs.peaks (0.81, 1.79, 35.42 ppm; 4.72 A): 2 out of 7 assignments used, quality = 1.00: HG3 LYS 68 + HB2 MET 48 OK 100 100 100 100 2.4-3.9 5550/2446=71...(28) QG1 VAL 47 + HB2 MET 48 OK 73 93 80 98 4.6-5.7 202/716=81, 4849/3.0=49...(10) QG2 ILE 35 - HB2 MET 48 far 0 90 0 - 6.7-7.9 QG1 VAL 47 - HG3 GLU 37 far 0 91 0 - 7.7-9.3 QG2 ILE 35 - HG3 GLU 37 far 0 88 0 - 8.7-10.1 HG3 LYS 68 - HG3 GLU 37 far 0 98 0 - 9.8-12.4 QD1 LEU 23 - HB2 MET 48 far 0 83 0 - 9.8-11.2 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 2.7-3.8 6101=78, 5550/2447=77...(27) QG1 VAL 47 + HB3 MET 48 OK 92 93 100 99 4.6-5.6 202/717=85, 4849/3.0=50...(9) QG2 ILE 35 - HB3 MET 48 far 0 90 0 - 7.0-7.7 QD1 LEU 23 - HB3 MET 48 far 0 83 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 4854 from cnoeabs.peaks (1.22, 1.75, 35.42 ppm; 4.85 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HB3 MET 48 OK 100 100 100 100 4.4-5.3 4673/3.0=83, 4692/3.0=80...(13) HD2 LYS 68 + HB3 MET 48 OK 98 98 100 100 4.5-5.6 3.0/6101=58, 5.2/5540=52...(26) HD3 LYS 68 + HB3 MET 48 OK 93 97 95 100 5.0-6.0 3.0/6101=58, 5.2/5540=52...(26) HG13 ILE 35 - HB3 MET 48 far 14 95 15 - 5.2-6.6 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 5 assignments used, quality = 0.98: HG2 LYS 68 + HG2 MET 48 OK 90 90 100 100 1.9-4.0 1.8/4857=45, 2.9/4894=32...(30) QB ALA 67 + HG2 MET 48 OK 83 85 100 98 2.1-2.7 4860/1.8=53, 5504=43...(17) HB2 LYS 64 - HG2 MET 48 far 5 97 5 - 3.9-6.0 HB VAL 50 - HG2 MET 48 far 0 65 0 - 7.2-7.5 QB ALA 89 - HG2 MET 48 far 0 100 0 - 9.6-34.5 Violated in 0 structures by 0.00 A. Peak 4856 from cnoeabs.peaks (1.21, 2.53, 33.06 ppm; 4.06 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HG2 MET 48 OK 99 100 100 99 4.1-4.6 4673/1.8=81, 4692/4.0=47...(14) HD2 LYS 68 + HG2 MET 48 OK 93 93 100 100 4.0-4.2 3.0/4857=59, 3.5/4894=48...(34) HD3 LYS 68 + HG2 MET 48 OK 92 92 100 100 3.5-4.5 3.0/4857=59, 3.5/4894=48...(35) HG13 ILE 35 - HG2 MET 48 far 0 87 0 - 6.3-8.5 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 1.9-3.6 4868/3.3=67, 5549=59...(32) QG1 VAL 47 - HG2 MET 48 far 0 71 0 - 5.8-6.3 QG2 ILE 35 - HG2 MET 48 far 0 65 0 - 8.1-8.9 QD1 LEU 73 - HG2 MET 48 far 0 81 0 - 8.4-10.9 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 3.3-5.6 4869/3.3=94, 4863/1.8=81...(15) QG1 VAL 50 - HG2 MET 48 far 0 100 0 - 7.1-7.7 Violated in 1 structures by 0.00 A. Peak 4859 from cnoeabs.peaks (1.50, 2.35, 33.06 ppm; 4.64 A): 2 out of 6 assignments used, quality = 0.91: QB ALA 71 + HG3 MET 48 OK 87 87 100 100 4.7-5.3 4898/3.0=68, 5653/1.8=58...(12) HD3 LYS 64 + HG3 MET 48 OK 31 78 40 100 4.4-6.7 5439/3.3=55, 2.9/4863=50...(14) HG LEU 34 - HG3 MET 48 far 0 95 0 - 5.8-6.6 HG2 GLU 37 - HG3 MET 48 far 0 100 0 - 7.3-9.6 QB ALA 72 - HG3 MET 48 far 0 98 0 - 7.9-8.7 HB2 ARG 45 - HG3 MET 48 far 0 99 0 - 8.1-10.9 Violated in 13 structures by 0.12 A. Peak 4860 from cnoeabs.peaks (1.36, 2.35, 33.06 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: QB ALA 67 + HG3 MET 48 OK 93 93 100 99 1.9-2.1 5505=76, 5504/1.8=35...(19) HG2 LYS 68 + HG3 MET 48 OK 24 97 25 100 3.6-5.6 4855/1.8=38, ~4857=34...(28) HB2 LYS 64 - HG3 MET 48 far 0 100 0 - 4.8-6.3 QB ALA 69 - HG3 MET 48 far 0 63 0 - 6.8-7.5 QB ALA 89 - HG3 MET 48 far 0 100 0 - 9.2-35.2 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 3.1-3.7 4673=90, 2104/4890=42...(15) HG13 ILE 35 - HG3 MET 48 far 0 73 0 - 4.9-7.5 HD3 LYS 68 - HG3 MET 48 far 0 81 0 - 5.1-6.2 HD2 LYS 68 - HG3 MET 48 far 0 83 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 4862 from cnoeabs.peaks (0.80, 2.35, 33.06 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 68 + HG3 MET 48 OK 99 99 100 100 3.6-5.1 4857/1.8=83, 4868/3.3=73...(28) QG1 VAL 47 + HG3 MET 48 OK 66 71 100 93 4.6-5.1 4.3/719=52, 3.2/4830=46...(9) QG2 ILE 35 - HG3 MET 48 far 0 65 0 - 7.0-8.0 QD1 LEU 73 - HG3 MET 48 far 0 81 0 - 8.8-11.2 Violated in 5 structures by 0.02 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 3.6-5.4 4869/3.3=88, 4858/1.8=82...(15) QG1 VAL 50 - HG3 MET 48 far 0 100 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 4864 from cnoeabs.peaks (1.46, 1.93, 17.04 ppm; 2.98 A): 2 out of 4 assignments used, quality = 0.78: HD2 LYS 64 + QE MET 48 OK 72 100 75 97 2.0-5.0 2.9/4869=41, 1.8/5439=38...(14) HB3 LYS 64 + QE MET 48 OK 21 85 25 97 3.1-6.1 3.0/4869=40, 3.0/4870=33...(17) HG2 LYS 65 - QE MET 48 far 0 93 0 - 6.2-8.9 HB3 ARG 45 - QE MET 48 far 0 99 0 - 10.0-12.1 Violated in 17 structures by 0.12 A. Peak 4865 from cnoeabs.peaks (1.38, 1.93, 17.04 ppm; 2.93 A): 1 out of 7 assignments used, quality = 0.89: HG2 LYS 68 + QE MET 48 OK 89 90 100 99 1.9-3.1 1.8/4868=53, 5551=31...(26) HB2 LYS 64 - QE MET 48 far 4 78 5 - 3.3-5.7 QB ALA 67 - QE MET 48 far 0 95 0 - 4.0-4.3 HG2 LYS 31 - QE MET 48 far 0 73 0 - 5.9-7.5 QB ALA 69 - QE MET 48 far 0 100 0 - 6.8-7.1 HB3 LYS 56 - QE MET 48 far 0 99 0 - 8.2-9.9 QB ALA 89 - QE MET 48 far 0 63 0 - 9.7-28.6 Violated in 2 structures by 0.02 A. Peak 4866 from cnoeabs.peaks (1.21, 1.93, 17.04 ppm; 2.82 A): 3 out of 4 assignments used, quality = 0.99: HD2 LYS 68 + QE MET 48 OK 90 93 100 96 2.1-2.7 3.0/4865=43, 3.0/4868=36...(27) HD3 LYS 68 + QE MET 48 OK 89 92 100 97 2.3-3.6 3.0/4865=43, 3.0/4868=36...(29) QD1 LEU 34 + QE MET 48 OK 53 100 55 97 3.4-3.8 2.1/4867=38, 4679=36...(20) HG13 ILE 35 - QE MET 48 far 0 87 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 4867 from cnoeabs.peaks (1.06, 1.93, 17.04 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.49: QD2 LEU 34 + QE MET 48 OK 49 100 50 99 4.2-4.9 3.1/6035=59, 2.1/4679=42...(14) QG2 VAL 66 - QE MET 48 far 0 85 0 - 7.3-8.1 HG2 LYS 56 - QE MET 48 far 0 99 0 - 9.0-11.0 QG2 THR 38 - QE MET 48 far 0 85 0 - 9.2-11.3 Violated in 20 structures by 0.85 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 1.9-2.4 1.8/4865=84, 5550=55...(29) QG1 VAL 47 - QE MET 48 far 0 57 0 - 5.9-6.3 QD1 LEU 30 - QE MET 48 far 0 78 0 - 7.9-8.8 QD1 LEU 73 - QE MET 48 far 0 90 0 - 8.3-10.3 QD1 LEU 23 - QE MET 48 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 4869 from cnoeabs.peaks (0.70, 1.93, 17.04 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.55: HG3 LYS 64 + QE MET 48 OK 55 100 55 100 2.8-5.5 1.8/4870=58, 6191=48...(16) QG2 VAL 20 - QE MET 48 far 0 73 0 - 4.9-5.5 QG1 VAL 50 - QE MET 48 far 0 98 0 - 5.7-6.5 Violated in 14 structures by 0.78 A. Peak 4870 from cnoeabs.peaks (0.59, 1.93, 17.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.45: HG2 LYS 64 + QE MET 48 OK 45 100 45 100 2.0-5.7 1.8/4869=86, 2.9/4864=59...(18) Violated in 13 structures by 0.82 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 2.2-2.6 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 2.0-3.1 5540=99, 4195/4898=70...(23) HB3 SER 36 - HB3 MET 48 far 0 63 0 - 8.8-10.2 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 2.2-3.3 5540/1.8=87, 4880/3.0=62...(27) 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 2.9-4.1 4885/3.3=80, 5426/1.8=79...(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 2.5-3.3 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 3.0-4.1 5426=97, 4879/1.8=83...(12) HB3 TYR 70 - HG3 MET 48 far 0 60 0 - 7.6-8.3 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 3.5-4.4 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 = 0.87: HE2 LYS 64 + QE MET 48 OK 75 95 80 99 2.0-6.1 3.0/4864=57, 3.0/5439=54...(13) HE3 LYS 64 + QE MET 48 OK 48 97 50 99 2.6-5.8 3.0/4864=57, 3.0/5439=54...(12) HE3 LYS 44 - QE MET 48 far 0 87 0 - 9.7-14.0 Violated in 10 structures by 0.26 A. Peak 4884 from cnoeabs.peaks (2.86, 1.93, 17.04 ppm; 3.55 A): 1 out of 7 assignments used, quality = 0.99: HB3 TYR 32 + QE MET 48 OK 99 100 100 100 2.4-3.0 4617=75, 1.8/4612=57...(14) HE3 LYS 65 - QE MET 48 far 0 68 0 - 5.5-9.8 HE2 LYS 65 - QE MET 48 far 0 78 0 - 5.8-10.3 HB3 ASN 63 - QE MET 48 far 0 100 0 - 7.4-9.8 HB2 ASN 18 - QE MET 48 far 0 100 0 - 9.7-12.1 HB3 ASN 24 - QE MET 48 far 0 100 0 - 9.8-11.1 HB3 ASN 18 - QE MET 48 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 4885 from cnoeabs.peaks (3.29, 1.93, 17.04 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.75: HA LYS 64 + QE MET 48 OK 75 99 75 100 3.5-5.1 5425=81, 2822/4869=59...(17) Violated in 17 structures by 0.50 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 3.3-3.9 5539=73, 3.9/4865=64...(24) Violated in 0 structures by 0.00 A. Peak 4887 from cnoeabs.peaks (3.75, 1.93, 17.04 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.81: HA LYS 65 + QE MET 48 OK 81 89 95 96 4.8-6.2 1050/5535=61...(8) HB2 SER 36 - QE MET 48 far 0 100 0 - 8.0-9.8 Violated in 18 structures by 0.45 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...(14) 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 4.0-4.5 2104/4861=63...(8) 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 3 assignments used, quality = 0.95: HA GLU 33 + QE MET 48 OK 95 100 100 95 2.7-3.5 149/4920=64...(6) HA ASN 63 - QE MET 48 far 0 99 0 - 7.2-8.6 HA PHE 57 - QE MET 48 far 0 76 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 4893 from cnoeabs.peaks (4.96, 1.93, 17.04 ppm; 3.58 A): 2 out of 2 assignments used, quality = 0.99: HA LEU 34 + QE MET 48 OK 96 97 100 98 2.9-3.7 3.0/6035=57, 3.0/4920=47...(9) HA TYR 32 + QE MET 48 OK 73 81 95 95 3.9-4.6 3.0/4884=55, 3.0/4612=46...(7) 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 2.6-3.8 5544=74, 2.9/4857=70...(39) HD2 LYS 65 - HG2 MET 48 far 0 90 0 - 6.0-9.9 HD3 LYS 65 - HG2 MET 48 far 0 95 0 - 6.7-10.0 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 4.4-5.1 4898/3.0=84...(15) HD3 LYS 64 + HG2 MET 48 OK 50 99 50 100 3.7-6.1 5439/3.3=68, 2.9/4858=48...(14) QB ALA 72 - HG2 MET 48 far 0 71 0 - 6.9-7.8 HG LEU 34 - HG2 MET 48 far 0 100 0 - 6.9-7.6 HG2 GLU 37 - HG2 MET 48 far 0 90 0 - 8.4-10.9 HB2 ARG 45 - HG2 MET 48 far 0 98 0 - 9.4-12.5 Violated in 5 structures by 0.03 A. Peak 4896 from cnoeabs.peaks (1.58, 2.35, 33.06 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.85: HB2 LYS 68 + HG3 MET 48 OK 85 85 100 100 4.1-5.4 4894/1.8=86, 3.0/4882=74...(35) HD2 LYS 65 - HG3 MET 48 far 0 99 0 - 7.4-11.0 HD3 LYS 65 - HG3 MET 48 far 0 100 0 - 7.8-11.2 Violated in 18 structures by 0.09 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 99 100 100 100 2.6-4.2 5551/2447=53...(23) QB ALA 67 + HB3 MET 48 OK 98 99 100 100 2.5-4.0 5505/3.0=64, 4844/717=62...(19) HB2 LYS 64 - HB3 MET 48 far 0 100 0 - 6.0-8.2 QB ALA 69 - HB3 MET 48 far 0 78 0 - 6.1-7.5 QB ALA 89 - HB3 MET 48 far 0 99 0 - 8.3-33.1 HB3 LYS 56 - HB3 MET 48 far 0 92 0 - 8.8-10.3 HG2 LYS 91 - HB3 MET 48 far 0 96 0 - 9.9-38.3 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 7 assignments used, quality = 0.98: QB ALA 71 + HB3 MET 48 OK 98 100 100 98 2.7-3.7 5659=48, 4195/5540=41...(16) HD3 LYS 64 - HB3 MET 48 far 0 99 0 - 5.8-8.1 QB ALA 72 - HB3 MET 48 far 0 71 0 - 6.0-7.0 HG LEU 34 - HB3 MET 48 far 0 100 0 - 7.0-8.1 HB2 ARG 45 - HB3 MET 48 far 0 98 0 - 9.2-13.6 HB2 LYS 56 - HB3 MET 48 far 0 89 0 - 9.7-12.0 HG2 GLU 37 - HB3 MET 48 far 0 90 0 - 9.8-12.0 Violated in 8 structures by 0.09 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 2.7-3.3 4704=99, 155/4876=61...(20) 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 4.2-4.7 161/4704=95...(12) 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 4.9-5.2 5337/3.0=93, 5335/4.8=69...(10) H LEU 34 + HA MET 48 OK 57 57 100 100 4.7-5.1 3.0/4876=100...(13) H PHE 57 - HA MET 48 far 0 73 0 - 8.3-8.8 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 2 assignments used, quality = 0.99: QD TYR 32 + HB2 MET 48 OK 99 99 100 100 3.5-4.5 4606=99, 4925/2446=80...(15) QE TYR 70 - HB2 MET 48 far 0 98 0 - 8.2-10.7 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 3.5-4.7 4606/1.8=96...(13) QE TYR 70 - HB3 MET 48 far 0 83 0 - 8.4-10.4 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 3.2-4.8 3.0/5540=99, 5537/3.0=99...(16) 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 4.5-6.0 4903/717=93...(9) Violated in 8 structures by 0.17 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 4.6-6.0 5337/716=98, 5319/1.8=69...(10) 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 4.6-5.1 4606/3.0=92, 4605/3.3=90...(23) QE TYR 70 - HG2 MET 48 far 0 68 0 - 8.9-9.5 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 4.3-5.0 315/4915=96, ~5505=87...(14) 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 4.7-5.3 1000/4915=95...(13) H ASN 63 - HG2 MET 48 far 5 99 5 - 6.7-7.8 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 2.5-3.0 5537=95, 5536/1.8=67...(27) 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 4.3-5.1 828/5505=100...(13) 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 3.2-4.0 5536=98, 5537/1.8=94...(19) 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 4.5-5.4 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; 4.47 A): 1 out of 1 assignment used, quality = 0.95: H ILE 35 + QE MET 48 OK 95 100 95 100 4.7-5.5 4704/2445=66...(9) Violated in 20 structures by 0.63 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 3.4-4.2 664/6035=69, 149/4891=65...(11) H PHE 57 - QE MET 48 far 0 100 0 - 8.1-8.9 Violated in 3 structures by 0.01 A. Peak 4921 from cnoeabs.peaks (8.66, 1.93, 17.04 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.90: H TYR 32 + QE MET 48 OK 90 90 100 100 5.1-5.9 4607=86, 4596/4925=80...(7) H GLN 58 - QE MET 48 far 0 78 0 - 9.0-9.5 Violated in 20 structures by 0.28 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 4.2-4.7 5535=100, 3.0/4886=68...(18) Violated in 5 structures by 0.03 A. Peak 4923 from cnoeabs.peaks (7.03, 1.93, 17.04 ppm; 5.92 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 46 + QE MET 48 OK 97 97 100 100 5.0-6.3 5443/4869=79...(9) Violated in 7 structures by 0.08 A. Peak 4924 from cnoeabs.peaks (6.67, 1.93, 17.04 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 32 + QE MET 48 OK 99 99 100 100 4.9-6.0 2.2/4925=98, 4.4/4884=76...(15) Violated in 11 structures by 0.18 A. Peak 4925 from cnoeabs.peaks (6.82, 1.93, 17.04 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 32 + QE MET 48 OK 100 100 100 100 3.0-4.1 4605=78, 2.5/4884=72...(19) QE TYR 70 - QE MET 48 far 0 92 0 - 9.6-10.1 Violated in 4 structures by 0.02 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 3.9-4.3 5336=96, 264/4946=78...(10) H PHE 57 + HA GLU 49 OK 59 60 100 99 3.9-4.4 5028/211=69, 5244=48...(11) 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 4.3-4.6 3.0/4946=100, 5299=98...(18) H VAL 47 - HA GLU 49 far 0 96 0 - 8.3-8.8 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 4.4-4.4 3.0/211=100, 3.2/4962=96...(13) 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 4.0-5.2 5307/4963=71, ~5314=69...(21) H LYS 56 - HB2 GLU 49 far 0 100 0 - 7.7-8.8 Violated in 3 structures by 0.04 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 2.5-3.8 5252=77, 5251/1.8=73...(17) H LEU 34 - HG2 GLU 49 far 0 99 0 - 7.6-8.8 H GLY 54 - HG2 GLU 49 far 0 87 0 - 9.0-11.4 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 = 0.89: HE21 GLN 58 + HG2 GLU 49 OK 89 99 90 100 3.7-6.4 4941/1.8=77, 502/4973=70...(18) H LYS 56 - HG2 GLU 49 poor 20 100 20 - 5.5-6.6 Violated in 3 structures by 0.16 A. Peak 4937 from cnoeabs.peaks (8.80, 2.02, 35.84 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: H PHE 57 + HB3 GLU 49 OK 99 99 100 100 4.8-5.8 5244/3.0=84, 4935/3.0=84...(10) H LEU 34 - HB3 GLU 49 far 14 95 15 - 5.9-6.9 Violated in 4 structures by 0.03 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 2.9-3.8 1.7/5314=81...(24) H LYS 56 - HB3 GLU 49 far 0 83 0 - 7.9-8.7 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 2.3-4.0 4935/1.8=91, 5251=85...(15) H LEU 34 - HG3 GLU 49 far 0 99 0 - 7.1-8.6 H GLY 54 - HG3 GLU 49 far 0 87 0 - 9.1-11.2 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 3.6-5.2 4936/1.8=81, 4934/3.0=68...(17) H LYS 56 - HG3 GLU 49 far 15 100 15 - 5.5-6.5 Violated in 6 structures by 0.05 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 2.4-5.0 4943/1.8=81, 5298/3.7=75...(16) 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 2.3-4.5 5298/3.7=84, 4942/1.8=82...(16) 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 2.7-3.5 5298/3.0=91, 4945/1.8=76...(18) 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 4.1-4.6 5298/3.0=95, 4944/1.8=84...(17) 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 2.0-2.2 5298=96, 5026/211=47...(21) 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 3.5-5.3 3.0/4974=88...(14) HA PHE 57 + HG2 GLU 49 OK 98 98 100 100 3.7-5.5 2.9/4935=85...(11) HA GLU 33 - HG2 GLU 49 far 0 60 0 - 7.0-8.8 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 3.5-5.8 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 3.6-5.4 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 5 assignments used, quality = 0.99: QB ALA 71 + HA GLU 49 OK 99 99 100 100 2.0-2.7 5640=97, 4991/211=65...(18) HB2 LYS 56 - HA GLU 49 far 0 96 0 - 6.1-7.4 QB ALA 72 - HA GLU 49 far 0 83 0 - 6.2-7.2 HD2 LYS 56 - HA GLU 49 far 0 85 0 - 7.9-9.2 HG LEU 34 - HA GLU 49 far 0 100 0 - 8.8-9.4 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 2.9-3.7 5294=99, 1.8/5295=75...(22) 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 3.3-4.1 5295=99, 1.8/5294=87...(22) 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 4.4-4.6 2.1/4962=100, 729/211=99...(8) QB ALA 60 - HA GLU 49 far 0 83 0 - 7.4-8.2 HG2 LYS 91 - HA GLU 49 far 0 81 0 - 8.2-36.0 QB ALA 89 - HA GLU 49 far 0 68 0 - 8.2-30.9 HG3 LYS 91 - HA GLU 49 far 0 81 0 - 9.8-37.4 Violated in 0 structures by 0.00 A. Peak 4961 from cnoeabs.peaks (0.81, 5.67, 54.09 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.98: QG1 VAL 47 + HA GLU 49 OK 98 98 100 100 4.7-5.1 5270/4946=70...(11) QG2 ILE 35 - HA GLU 49 far 10 97 10 - 5.5-6.0 HG3 LYS 68 - HA GLU 49 far 0 97 0 - 6.1-7.5 QG2 VAL 47 - HA GLU 49 far 0 63 0 - 7.2-7.5 QD1 LEU 23 - HA GLU 49 far 0 71 0 - 8.5-9.5 QD2 LEU 73 - HA GLU 49 far 0 65 0 - 8.9-10.7 QD2 LEU 79 - HA GLU 49 far 0 63 0 - 9.0-11.1 Violated in 17 structures by 0.15 A. Peak 4962 from cnoeabs.peaks (0.68, 5.67, 54.09 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.94: QG1 VAL 50 + HA GLU 49 OK 94 95 100 100 3.4-3.7 5034=94, 730/211=81...(13) HG3 LYS 64 - HA GLU 49 far 0 78 0 - 9.6-11.9 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 1.8-3.6 4970/1.8=73, 2.1/4987=61...(25) Violated in 0 structures by 0.00 A. Peak 4964 from cnoeabs.peaks (0.81, 1.84, 35.84 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.97: QG2 ILE 35 + HB2 GLU 49 OK 97 97 100 100 3.8-4.7 4747/1.8=74, 3.1/4963=65...(21) QG1 VAL 47 - HB2 GLU 49 far 5 98 5 - 5.1-5.8 HG3 LYS 68 - HB2 GLU 49 far 0 97 0 - 7.2-8.5 QG2 VAL 47 - HB2 GLU 49 far 0 63 0 - 7.7-8.2 Violated in 16 structures by 0.16 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 4.0-4.7 4988/1.8=86, 4957/3.0=70...(10) HB2 LYS 56 - HB3 GLU 49 far 0 100 0 - 5.8-6.9 HG LEU 34 - HB3 GLU 49 far 0 95 0 - 7.0-8.3 QB ALA 72 - HB3 GLU 49 far 0 98 0 - 8.3-9.3 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 4.4-5.3 4980/3.0=72...(11) QB ALA 67 - HB3 GLU 49 far 0 99 0 - 6.5-7.2 HD3 LYS 56 - HB3 GLU 49 far 0 57 0 - 7.4-9.0 HG2 LYS 68 - HB3 GLU 49 far 0 100 0 - 7.7-8.4 HG2 LYS 91 - HB3 GLU 49 far 0 96 0 - 8.3-37.6 QB ALA 89 - HB3 GLU 49 far 0 99 0 - 9.3-32.2 Violated in 8 structures by 0.09 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 2.1-4.4 2.1/4970=86, 1.8/4746=79...(24) QD1 LEU 34 - HB3 GLU 49 far 0 99 0 - 5.7-7.1 HD2 LYS 68 - HB3 GLU 49 far 0 100 0 - 9.2-10.1 HD3 LYS 68 - HB3 GLU 49 far 0 100 0 - 9.9-11.0 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 2.6-3.9 4746=89, 2.1/4970=87...(26) 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 3.5-3.9 4747=76, 4964/1.8=74...(24) QG1 VAL 47 + HB3 GLU 49 OK 94 98 100 96 4.0-4.5 4837/4970=53...(10) QG2 VAL 47 - HB3 GLU 49 far 0 63 0 - 6.6-7.1 HG3 LYS 68 - HB3 GLU 49 far 0 97 0 - 7.6-8.8 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 1.9-2.3 4963/1.8=77, 2.1/4746=60...(27) Violated in 0 structures by 0.00 A. Peak 4971 from cnoeabs.peaks (1.51, 2.02, 38.62 ppm; 4.46 A): 3 out of 5 assignments used, quality = 1.00: HB2 LYS 56 + HG2 GLU 49 OK 94 99 95 100 3.2-5.4 1.8/4974=83, 5212=77...(14) QB ALA 71 + HG2 GLU 49 OK 94 95 100 100 3.9-5.1 4988/3.0=69, 4957/3.7=59...(13) HD2 LYS 56 + HG2 GLU 49 OK 24 71 35 99 4.9-6.8 3.4/4974=61, 3.4/5212=51...(12) QB ALA 72 - HG2 GLU 49 far 0 93 0 - 7.8-8.7 HG LEU 34 - HG2 GLU 49 far 0 99 0 - 9.5-10.6 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 2.3-4.8 1.8/4973=76, 4983/1.8=63...(20) Violated in 12 structures by 0.14 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 2.0-4.2 1.8/4972=78, 4984/1.8=60...(23) 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 6 assignments used, quality = 0.99: HB3 LYS 56 + HG2 GLU 49 OK 99 99 100 100 2.0-3.7 1.8/5212=60, 5213/1.8=55...(14) HD3 LYS 56 - HG2 GLU 49 far 0 98 0 - 5.6-7.1 HG2 LYS 31 - HG2 GLU 49 far 0 73 0 - 6.0-9.3 QB ALA 67 - HG2 GLU 49 far 0 95 0 - 7.6-8.9 HG2 LYS 68 - HG2 GLU 49 far 0 90 0 - 8.4-9.5 QB ALA 89 - HG2 GLU 49 far 0 63 0 - 9.3-30.3 Violated in 0 structures by 0.00 A. Peak 4975 from cnoeabs.peaks (1.25, 2.02, 38.62 ppm; 4.75 A): 2 out of 3 assignments used, quality = 0.85: HG13 ILE 35 + HG2 GLU 49 OK 64 71 90 100 3.8-7.2 2.1/4978=86, 1.8/4976=75...(23) HG3 LYS 56 + HG2 GLU 49 OK 60 71 85 100 3.3-6.3 2.9/4974=75, 2.9/5212=62...(11) HD2 LYS 68 - HG2 GLU 49 far 0 60 0 - 9.8-11.0 Violated in 2 structures by 0.03 A. Peak 4976 from cnoeabs.peaks (1.14, 2.02, 38.62 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.35: HG12 ILE 35 + HG2 GLU 49 OK 35 99 35 100 4.5-6.4 2.1/4978=90, 4746/3.0=79...(23) Violated in 18 structures by 0.91 A. Peak 4977 from cnoeabs.peaks (0.81, 2.02, 38.62 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.29: QG2 ILE 35 + HG2 GLU 49 OK 29 97 30 100 5.0-5.9 4964/3.0=67...(23) QG1 VAL 47 - HG2 GLU 49 far 10 98 10 - 5.0-6.8 QG2 VAL 47 - HG2 GLU 49 far 0 63 0 - 7.6-9.4 HG3 LYS 68 - HG2 GLU 49 far 0 97 0 - 8.0-9.6 QD2 LEU 79 - HG2 GLU 49 far 0 63 0 - 8.3-10.1 QD1 LEU 23 - HG2 GLU 49 far 0 71 0 - 8.8-10.0 Violated in 20 structures by 1.10 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 3.7-4.1 4982/1.8=67, 4963/3.0=63...(27) Violated in 0 structures by 0.00 A. Peak 4979 from cnoeabs.peaks (1.51, 1.93, 38.62 ppm; 5.09 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 71 + HG3 GLU 49 OK 99 99 100 100 3.8-5.3 4988/3.0=84, 4991/215=75...(15) HB2 LYS 56 + HG3 GLU 49 OK 96 96 100 100 3.4-5.0 1.8/4980=90, 5212/1.8=83...(11) HD2 LYS 56 + HG3 GLU 49 OK 34 85 40 99 5.3-6.9 3.4/4980=70, 3.4/5211=58...(10) QB ALA 72 - HG3 GLU 49 far 0 83 0 - 7.4-8.9 HG LEU 34 - HG3 GLU 49 far 0 100 0 - 9.9-10.6 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 6 assignments used, quality = 0.97: HB3 LYS 56 + HG3 GLU 49 OK 97 97 100 100 2.1-3.6 5213=70, 4974/1.8=69...(13) HD3 LYS 56 - HG3 GLU 49 far 4 71 5 - 5.3-7.1 QB ALA 67 - HG3 GLU 49 far 0 100 0 - 7.9-8.8 HG2 LYS 91 - HG3 GLU 49 far 0 89 0 - 8.0-35.5 HG2 LYS 68 - HG3 GLU 49 far 0 100 0 - 8.1-9.5 HG3 LYS 91 - HG3 GLU 49 far 0 89 0 - 9.7-36.8 Violated in 0 structures by 0.00 A. Peak 4981 from cnoeabs.peaks (0.82, 1.93, 38.62 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.92: QG2 ILE 35 + HG3 GLU 49 OK 90 100 90 100 5.0-5.8 4977/1.8=86, 4964/3.0=75...(23) QG1 VAL 47 + HG3 GLU 49 OK 25 100 25 98 5.5-7.0 4837/4982=61...(8) QG2 VAL 47 - HG3 GLU 49 far 0 78 0 - 8.0-9.5 HG3 LYS 68 - HG3 GLU 49 far 0 90 0 - 8.1-10.0 Violated in 19 structures by 0.29 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 3.7-4.7 4978/1.8=87, 4963/3.0=72...(28) Violated in 1 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 2.8-5.1 4972/1.8=89, 1.8/4984=75...(20) Violated in 3 structures by 0.04 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 2.0-4.5 4973/1.8=91, 1.8/4983=83...(22) 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 3.7-4.4 4959/3.0=66, 1.8/6044=64...(26) HG3 MET 48 - HB2 GLU 49 far 0 60 0 - 7.0-7.6 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 3.5-4.3 2.1/4963=83, 1.8/4987=80...(23) Violated in 0 structures by 0.00 A. Peak 4987 from cnoeabs.peaks (1.24, 1.84, 35.84 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: HG13 ILE 35 + HB2 GLU 49 OK 93 93 100 100 3.5-4.9 2.1/4963=81, 1.8/4986=75...(22) QD1 LEU 34 - HB2 GLU 49 far 0 65 0 - 6.0-6.9 HD2 LYS 68 - HB2 GLU 49 far 0 87 0 - 8.7-9.6 HD3 LYS 68 - HB2 GLU 49 far 0 89 0 - 9.8-10.5 Violated in 2 structures by 0.04 A. Peak 4988 from cnoeabs.peaks (1.51, 1.84, 35.84 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.64: QB ALA 71 + HB2 GLU 49 OK 64 99 65 99 4.5-5.1 5640/3.0=59, 4965/1.8=54...(10) HB2 LYS 56 - HB2 GLU 49 far 0 96 0 - 5.0-7.3 HD2 LYS 56 - HB2 GLU 49 far 0 85 0 - 6.5-8.4 HG LEU 34 - HB2 GLU 49 far 0 100 0 - 7.6-8.1 QB ALA 72 - HB2 GLU 49 far 0 83 0 - 8.2-9.3 Violated in 20 structures by 0.80 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 2.9-3.5 5002/2.1=77, 6061/3.0=74...(11) HA LEU 34 - HB VAL 50 far 0 68 0 - 8.4-8.9 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 4.4-4.8 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 99 100 100 3.8-4.4 5001/2.1=69, 3.6/5041=68...(9) HA PHE 57 + QG1 VAL 50 OK 92 92 100 100 4.0-4.5 3.0/5015=85, 3.0/5016=79...(11) HA ASN 90 - QG1 VAL 50 far 0 100 0 - 9.9-28.0 Violated in 0 structures by 0.00 A. Peak 5001 from cnoeabs.peaks (4.66, 0.26, 21.31 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.99: HA LYS 56 + QG2 VAL 50 OK 99 100 100 99 4.4-5.0 5074/220=78...(9) HA PHE 57 - QG2 VAL 50 far 0 98 0 - 6.3-6.6 HA GLU 33 - QG2 VAL 50 far 0 60 0 - 6.8-7.5 Violated in 5 structures by 0.01 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 3.0-3.7 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 3.6-4.0 4580=92, 1912/4586=77...(14) HA ASP 53 - QG2 VAL 50 far 0 97 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 5004 from cnoeabs.peaks (3.96, 0.26, 21.31 ppm; 5.55 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 72 + QG2 VAL 50 OK 100 100 100 100 3.5-4.0 5670/2.1=100, 5671=92...(12) HA ALA 71 + QG2 VAL 50 OK 95 100 95 100 6.0-6.5 ~5662=89, 2.1/5663=66...(8) HA LEU 76 - QG2 VAL 50 far 0 76 0 - 7.2-8.2 HA PRO 19 - QG2 VAL 50 far 0 73 0 - 7.7-8.9 HA GLU 25 - QG2 VAL 50 far 0 98 0 - 9.1-9.8 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 4.0-4.7 5258/2.1=89, ~5016=88...(16) HE2 LYS 56 - QG2 VAL 50 far 0 100 0 - 6.6-9.4 HE3 LYS 56 - QG2 VAL 50 far 0 98 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 5006 from cnoeabs.peaks (0.81, 1.32, 35.93 ppm; 5.10 A): 2 out of 5 assignments used, quality = 0.46: HG3 LYS 68 + HB VAL 50 OK 29 100 30 96 4.6-7.0 4611/4609=73...(6) QD1 LEU 23 + HB VAL 50 OK 25 83 30 99 5.8-6.7 4481/2.1=73, ~4480=69...(7) QD2 LEU 79 - HB VAL 50 far 0 76 0 - 7.6-10.0 QG1 VAL 47 - HB VAL 50 far 0 93 0 - 8.1-8.7 QG2 ILE 35 - HB VAL 50 far 0 90 0 - 8.8-9.5 Violated in 15 structures by 0.40 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 3.4-4.4 4480/2.1=79, 5024/2.1=62...(10) QG2 VAL 52 + HB VAL 50 OK 54 60 95 95 4.2-5.3 5131/2.1=44, 5050/218=38...(10) HB3 LEU 30 + HB VAL 50 OK 24 96 25 100 5.1-6.1 4582/2.1=78, ~4581=53...(15) QD1 LEU 76 - HB VAL 50 far 0 60 0 - 7.4-8.8 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 5 assignments used, quality = 1.00: QB ALA 71 + HB VAL 50 OK 99 99 100 100 2.8-3.5 5662/2.1=93...(14) QB ALA 72 + HB VAL 50 OK 82 83 100 99 3.3-4.7 ~5670=53, 5698/5031=43...(11) HB2 LYS 56 - HB VAL 50 far 0 96 0 - 6.8-9.1 HG LEU 30 - HB VAL 50 far 0 65 0 - 7.4-8.1 HD2 LYS 56 - HB VAL 50 far 0 85 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 5010 from cnoeabs.peaks (2.51, 1.32, 35.93 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: HB2 TYR 32 + HB VAL 50 OK 100 100 100 100 5.0-5.4 2.5/4609=99, 3.0/4997=87...(15) HG2 MET 48 - HB VAL 50 far 0 83 0 - 7.2-7.5 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 4.1-4.4 5719=94, 352/5748=69...(14) HG LEU 76 - QG1 VAL 50 far 4 71 5 - 5.3-6.2 HB2 MET 48 - QG1 VAL 50 far 0 97 0 - 5.5-6.2 HG2 GLU 51 - QG1 VAL 50 far 0 71 0 - 6.0-6.8 HG3 GLU 51 - QG1 VAL 50 far 0 68 0 - 6.2-7.1 HB2 ARG 27 - QG1 VAL 50 far 0 99 0 - 7.0-8.6 HB2 LEU 73 - QG1 VAL 50 far 0 60 0 - 7.1-7.7 HB2 LYS 31 - QG1 VAL 50 far 0 100 0 - 7.4-8.0 QE MET 11 - QG1 VAL 50 far 0 93 0 - 8.1-14.1 HD3 LYS 78 - QG1 VAL 50 far 0 100 0 - 8.4-9.7 HB2 LYS 91 - QG1 VAL 50 far 0 97 0 - 9.3-25.8 Violated in 2 structures by 0.00 A. Peak 5013 from cnoeabs.peaks (2.00, 0.70, 18.31 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.97: HG2 GLU 49 + QG1 VAL 50 OK 94 95 100 99 3.9-4.7 3966/730=68, 1.8/5014=64...(12) HB2 LEU 23 + QG1 VAL 50 OK 45 95 50 95 4.7-5.7 3.1/5024=55, ~4480=41...(10) HB3 GLU 49 - QG1 VAL 50 far 0 92 0 - 5.3-5.7 HB2 PRO 19 - QG1 VAL 50 far 0 76 0 - 5.7-6.5 HE3 LYS 68 - QG1 VAL 50 far 0 90 0 - 6.2-7.6 HB2 LYS 78 - QG1 VAL 50 far 0 98 0 - 6.7-7.3 HB3 PRO 19 - QG1 VAL 50 far 0 85 0 - 6.9-7.9 HB2 LEU 34 - QG1 VAL 50 far 0 99 0 - 9.7-10.6 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 3.8-4.9 215/730=87, 3.7/5034=71...(9) QE MET 48 - QG1 VAL 50 far 10 99 10 - 5.7-6.5 HB2 GLN 58 - QG1 VAL 50 far 0 76 0 - 6.1-6.6 HG2 PRO 19 - QG1 VAL 50 far 0 78 0 - 6.4-8.0 HB2 GLU 33 - QG1 VAL 50 far 0 100 0 - 6.5-8.5 HB2 LEU 76 - QG1 VAL 50 far 0 99 0 - 6.6-7.5 HB VAL 20 - QG1 VAL 50 far 0 100 0 - 7.3-7.9 HD2 LYS 78 - QG1 VAL 50 far 0 89 0 - 7.5-9.8 HB3 GLU 22 - QG1 VAL 50 far 0 100 0 - 8.0-10.4 HB2 GLU 77 - QG1 VAL 50 far 0 81 0 - 9.0-9.9 HB VAL 47 - QG1 VAL 50 far 0 99 0 - 9.6-10.2 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 1.9-2.3 5258=64, 1.8/5016=60...(18) HE2 LYS 56 - QG1 VAL 50 far 0 90 0 - 7.2-9.2 HB3 ASP 53 - QG1 VAL 50 far 0 89 0 - 7.3-8.8 HE3 LYS 56 - QG1 VAL 50 far 0 96 0 - 7.7-8.9 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 3.1-3.8 1.8/5015=84, 5256=72...(16) HD2 ARG 27 - QG1 VAL 50 far 0 95 0 - 8.5-9.8 HB2 PHE 80 - QG1 VAL 50 far 0 99 0 - 9.3-11.3 Violated in 1 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 3.4-3.9 2.1/5662=80...(14) HA ALA 72 + QG1 VAL 50 OK 99 99 100 100 1.9-2.6 5670=97, 1086/5748=43...(15) HA LEU 76 - QG1 VAL 50 far 0 60 0 - 6.5-7.3 HA PRO 19 - QG1 VAL 50 far 0 87 0 - 7.3-8.4 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 4.0-4.5 5662/2.1=93, 4991/4.0=51...(16) HG LEU 30 + QG2 VAL 50 OK 78 78 100 100 4.5-4.9 2.1/4585=84, 2.1/4586=81...(10) QB ALA 72 + QG2 VAL 50 OK 70 71 100 99 3.1-4.1 ~5670=51, 2.1/5671=41...(13) HB2 LYS 56 - QG2 VAL 50 far 0 89 0 - 5.2-7.5 HD2 LYS 56 - QG2 VAL 50 far 0 93 0 - 5.9-8.2 HG3 ARG 27 - QG2 VAL 50 far 0 100 0 - 6.4-7.6 HB3 LYS 26 - QG2 VAL 50 far 0 100 0 - 7.0-8.0 HD3 LYS 64 - QG2 VAL 50 far 0 99 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 5019 from cnoeabs.peaks (1.67, 0.26, 21.31 ppm; 3.71 A): 3 out of 10 assignments used, quality = 0.97: HB2 LEU 30 + QG2 VAL 50 OK 89 89 100 100 2.3-3.5 1.8/4582=66, 4581=59...(14) HB3 GLU 51 + QG2 VAL 50 OK 56 98 60 96 4.2-5.1 2513/220=54, 1.8/5021=45...(9) HB3 LYS 31 + QG2 VAL 50 OK 47 68 80 87 4.1-4.8 3.9/4602=40, 1.8/5020=30...(10) HB3 ARG 27 - QG2 VAL 50 far 0 73 0 - 6.1-8.5 HD3 LYS 31 - QG2 VAL 50 far 0 100 0 - 6.3-7.0 HD2 LYS 31 - QG2 VAL 50 far 0 100 0 - 6.4-7.2 HB3 LEU 73 - QG2 VAL 50 far 0 100 0 - 8.0-8.9 HG2 LYS 78 - QG2 VAL 50 far 0 65 0 - 8.4-10.5 HG3 ARG 28 - QG2 VAL 50 far 0 96 0 - 8.6-10.5 HG2 ARG 28 - QG2 VAL 50 far 0 93 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 5020 from cnoeabs.peaks (1.79, 0.26, 21.31 ppm; 4.60 A): 2 out of 12 assignments used, quality = 0.93: HB2 LYS 31 + QG2 VAL 50 OK 84 100 85 99 4.9-5.6 641/5045=69...(8) HG2 GLU 51 + QG2 VAL 50 OK 57 83 70 98 5.1-5.7 736/220=71, 3.0/5021=61...(8) HG3 GLU 51 - QG2 VAL 50 far 12 81 15 - 5.4-6.1 HB2 ARG 27 - QG2 VAL 50 far 0 96 0 - 5.9-7.5 HG LEU 76 - QG2 VAL 50 far 0 83 0 - 6.0-7.0 QB ALA 74 - QG2 VAL 50 far 0 96 0 - 6.1-6.5 HB3 GLU 33 - QG2 VAL 50 far 0 65 0 - 6.1-8.1 HB2 MET 48 - QG2 VAL 50 far 0 99 0 - 6.3-7.2 HB2 ARG 28 - QG2 VAL 50 far 0 100 0 - 8.9-9.8 HB3 ARG 28 - QG2 VAL 50 far 0 81 0 - 9.0-9.9 QE MET 11 - QG2 VAL 50 far 0 85 0 - 9.2-13.9 HD3 LYS 78 - QG2 VAL 50 far 0 100 0 - 9.4-10.8 Violated in 16 structures by 0.13 A. Peak 5021 from cnoeabs.peaks (1.97, 0.26, 21.31 ppm; 4.79 A): 1 out of 11 assignments used, quality = 1.00: HB2 GLU 51 + QG2 VAL 50 OK 100 100 100 100 4.1-5.1 734/220=93, 5065=68...(9) HE3 LYS 68 - QG2 VAL 50 far 4 78 5 - 5.7-7.5 HB2 GLU 33 - QG2 VAL 50 far 0 78 0 - 5.9-8.1 HB2 PRO 19 - QG2 VAL 50 far 0 92 0 - 6.6-7.7 HB VAL 20 - QG2 VAL 50 far 0 65 0 - 7.0-7.9 HG2 PRO 19 - QG2 VAL 50 far 0 100 0 - 7.4-9.4 HB2 LEU 76 - QG2 VAL 50 far 0 85 0 - 7.7-8.7 HB3 PRO 19 - QG2 VAL 50 far 0 85 0 - 7.9-9.1 HB3 GLU 22 - QG2 VAL 50 far 0 78 0 - 8.0-10.2 HB2 LYS 78 - QG2 VAL 50 far 0 60 0 - 8.2-9.0 HB2 GLN 58 - QG2 VAL 50 far 0 100 0 - 8.5-8.8 Violated in 10 structures by 0.09 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 2.9-4.1 2.1/5131=97, 5118=92...(14) HG2 GLN 55 - QG2 VAL 50 far 0 99 0 - 7.0-8.7 HB3 MET 21 - QG2 VAL 50 far 0 97 0 - 9.1-9.9 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 91 96 100 96 2.4-3.4 4582=35, 3.1/4585=34...(13) QD2 LEU 23 + QG2 VAL 50 OK 88 100 100 88 1.8-2.7 5024/2.1=38, 4480=34...(12) QG2 VAL 52 + QG2 VAL 50 OK 50 60 100 83 1.8-2.9 5131=35, 5050/220=22...(12) QD1 LEU 76 - QG2 VAL 50 far 0 60 0 - 6.1-7.1 HD3 LYS 26 - QG2 VAL 50 far 0 96 0 - 8.0-10.4 QD1 LEU 87 - QG2 VAL 50 far 0 89 0 - 9.8-17.6 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 7 assignments used, quality = 0.93: QD2 LEU 23 + QG1 VAL 50 OK 86 100 100 86 2.1-2.9 4480/2.1=33...(12) QG2 VAL 52 + QG1 VAL 50 OK 50 60 100 83 2.3-3.0 5131/2.1=25...(13) HB3 LEU 30 - QG1 VAL 50 far 0 96 0 - 4.5-5.9 QD1 LEU 76 - QG1 VAL 50 far 0 60 0 - 5.5-6.5 HD3 LYS 26 - QG1 VAL 50 far 0 96 0 - 8.4-11.3 QD1 LEU 87 - QG1 VAL 50 far 0 89 0 - 8.7-18.1 QD1 LEU 85 - QG1 VAL 50 far 0 83 0 - 9.5-17.3 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 1.9-2.4 5662=97, 4991/730=36...(23) QB ALA 72 + QG1 VAL 50 OK 66 71 100 93 2.8-3.5 2.1/5670=47, 4.2/5662=29...(15) HB2 LYS 56 - QG1 VAL 50 far 0 89 0 - 5.0-6.6 HD2 LYS 56 - QG1 VAL 50 far 0 93 0 - 5.9-7.7 HG LEU 30 - QG1 VAL 50 far 0 78 0 - 6.4-7.0 HG3 ARG 27 - QG1 VAL 50 far 0 100 0 - 7.7-8.6 HB3 LYS 26 - QG1 VAL 50 far 0 100 0 - 7.8-8.6 HD3 LYS 64 - QG1 VAL 50 far 0 99 0 - 9.9-12.1 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 4.3-5.0 4649/2.1=86, 6062/3.0=84...(12) H GLU 49 + HB VAL 50 OK 97 97 100 99 5.1-5.4 4.6/729=64, 3.0/5032=56...(8) 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 2.7-3.3 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 2.7-3.6 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 4.4-4.6 5034/2.1=98, 211/729=93...(8) 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 4.0-4.3 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 3.4-3.7 4962=91, 211/730=84...(13) 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 4.2-4.8 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 3.3-3.7 4625/2.1=60, 2.2/5037=58...(17) Violated in 0 structures by 0.00 A. Peak 5037 from cnoeabs.peaks (6.82, 0.70, 18.31 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 32 + QG1 VAL 50 OK 100 100 100 100 3.9-4.3 4609/2.1=84, 2.2/5036=79...(19) HE21 GLN 55 - QG1 VAL 50 far 0 71 0 - 8.3-9.6 QE TYR 70 - QG1 VAL 50 far 0 83 0 - 9.2-9.6 Violated in 7 structures by 0.02 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 2.0-3.2 4673=97, 2.5/5015=68...(21) 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 3.8-4.1 5748=98, 1085/5670=81...(13) QD TYR 70 - QG1 VAL 50 far 0 68 0 - 7.4-7.8 H GLU 25 - QG1 VAL 50 far 0 99 0 - 8.8-9.4 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 3 assignments used, quality = 1.00: H ALA 72 + QG1 VAL 50 OK 100 100 100 100 3.0-4.0 4063/5662=85...(16) H TYR 70 - QG1 VAL 50 far 0 87 0 - 6.4-6.9 H ARG 28 - QG1 VAL 50 far 0 100 0 - 9.3-10.7 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 2.4-3.1 5248=79, 5028/730=67...(20) H GLY 59 - QG1 VAL 50 far 0 83 0 - 5.8-6.3 H LEU 34 - QG1 VAL 50 far 0 73 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 5043 from cnoeabs.peaks (9.44, 0.26, 21.31 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: H GLU 33 + QG2 VAL 50 OK 99 99 100 100 4.8-5.4 4649=99, 143/5002=85...(10) H GLU 49 - QG2 VAL 50 far 0 100 0 - 6.0-6.1 Violated in 18 structures by 0.19 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 3.7-4.5 3.0/5002=93, 4609=93...(12) H GLN 58 - QG2 VAL 50 far 0 63 0 - 7.2-7.5 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 1.9-2.4 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 3.2-4.3 4673/2.1=100, ~5015=83...(18) 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 3.3-3.7 4609/2.1=87, 4613=86...(24) HE21 GLN 55 - QG2 VAL 50 far 0 93 0 - 7.9-10.2 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 2.9-3.3 4627=92, 5036/2.1=77...(21) 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 3.6-4.0 3.0/220=97, 5062/2.1=76...(17) Violated in 0 structures by 0.00 A. Peak 5055 from cnoeabs.peaks (2.15, 5.29, 53.99 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 52 + HA GLU 51 OK 99 99 100 100 4.6-5.1 740/222=88, 5109=87...(12) HG2 GLN 55 - HA GLU 51 far 0 96 0 - 5.7-7.3 Violated in 8 structures by 0.09 A. Peak 5056 from cnoeabs.peaks (2.82, 5.29, 53.99 ppm; 4.88 A): 3 out of 3 assignments used, quality = 0.97: HB3 PHE 57 + HA GLU 51 OK 79 89 90 99 5.0-5.8 2.5/5085=79, 256/5243=77...(9) HE2 LYS 56 + HA GLU 51 OK 70 100 70 100 3.9-6.6 3.6/5229=65, 3.6/5059=63...(24) HE3 LYS 56 + HA GLU 51 OK 59 98 60 100 4.3-6.8 3.6/5229=65, 3.6/5059=63...(26) Violated in 5 structures by 0.05 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 2.4-5.2 3.0/5229=70, 3.0/5059=67...(32) HB2 LYS 56 + HA GLU 51 OK 63 63 100 100 1.9-4.9 3.0/5073=84, 2.9/5229=70...(24) QB ALA 71 - HA GLU 51 far 0 98 0 - 6.3-6.9 HG LEU 30 - HA GLU 51 far 0 97 0 - 8.1-8.5 HG3 ARG 27 - HA GLU 51 far 0 97 0 - 8.9-9.7 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 2 assignments used, quality = 1.00: HB3 LYS 56 + HA GLU 51 OK 100 100 100 100 3.0-4.6 3.0/5073=84, 250/5243=70...(28) HD3 LYS 56 + HA GLU 51 OK 70 83 85 100 3.6-5.9 3.0/5229=69, 3.0/5059=67...(31) Violated in 0 structures by 0.00 A. Peak 5059 from cnoeabs.peaks (1.30, 5.29, 53.99 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.87: HG3 LYS 56 + HA GLU 51 OK 87 87 100 100 2.4-5.4 1.8/5229=82, 6053=79...(24) HB VAL 50 - HA GLU 51 far 0 65 0 - 5.8-5.9 HG3 LYS 31 - HA GLU 51 far 0 100 0 - 6.3-7.8 Violated in 10 structures by 0.15 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 3.0-5.1 5229=99, 1.8/5059=75...(23) Violated in 3 structures by 0.06 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 3.5-4.1 5108=86, 4.0/222=69...(13) HB3 LEU 30 - HA GLU 51 far 0 63 0 - 5.4-7.4 QG1 VAL 52 - HA GLU 51 far 0 87 0 - 5.4-5.5 QD2 LEU 23 - HA GLU 51 far 0 95 0 - 5.6-6.7 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 4.0-4.3 219/3.0=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 3.6-4.0 220/3.0=99, 5049=99...(17) 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 = 0.76: HG2 LYS 56 + HB2 GLU 51 OK 76 96 80 100 2.0-7.0 5217=94, 5215/1.8=86...(28) Violated in 7 structures by 0.44 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 4.1-5.1 5021=85, 220/734=83...(9) Violated in 0 structures by 0.00 A. Peak 5066 from cnoeabs.peaks (1.28, 1.68, 31.04 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.90: HG3 LYS 56 + HB3 GLU 51 OK 90 100 90 100 2.0-6.0 1.8/5215=92, 5218/1.8=84...(28) HG3 LYS 31 - HB3 GLU 51 lone 6 87 80 8 3.8-6.8 ~2510=4 Violated in 10 structures by 0.31 A. Peak 5067 from cnoeabs.peaks (1.06, 1.68, 31.04 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.84: HG2 LYS 56 + HB3 GLU 51 OK 84 99 85 100 2.6-6.6 5215=99, 5217/1.8=83...(30) Violated in 6 structures by 0.29 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 4.2-5.1 5021/1.8=96, 220/2513=96...(9) 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 = 0.98: HE2 LYS 56 + HB2 GLU 51 OK 85 100 85 100 2.0-7.4 3.6/5217=87, 3.6/5218=85...(26) HE3 LYS 56 + HB2 GLU 51 OK 85 100 85 100 3.1-8.0 3.6/5217=87, 3.6/5218=85...(26) HB3 PHE 57 - HB2 GLU 51 far 0 96 0 - 7.1-8.5 Violated in 4 structures by 0.07 A. Peak 5070 from cnoeabs.peaks (2.81, 1.68, 31.04 ppm; 5.21 A): 2 out of 4 assignments used, quality = 0.96: HE2 LYS 56 + HB3 GLU 51 OK 85 100 85 100 2.4-7.0 3.6/5215=75, 3.6/5066=63...(27) HE3 LYS 56 + HB3 GLU 51 OK 75 100 75 100 3.3-7.6 3.6/5215=75, 3.6/5066=63...(27) HB3 PHE 57 - HB3 GLU 51 far 0 99 0 - 6.9-8.5 HB3 ASP 53 - HB3 GLU 51 far 0 63 0 - 8.7-9.8 Violated in 4 structures by 0.13 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...(17) HA ASP 53 - HA GLU 51 far 0 63 0 - 7.2-7.7 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 1.6-2.2 6052=76, 5111/222=50...(22) HA PHE 57 - HA GLU 51 far 0 83 0 - 5.9-6.2 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 = 0.95: HD2 LYS 56 + HG3 GLU 51 OK 87 87 100 100 2.0-4.9 3.0/5216=70, 3.0/5081=46...(34) HD2 LYS 56 + HG2 GLU 51 OK 61 87 70 100 2.9-6.4 ~5216=48, ~5227=40...(35) HG LEU 30 - HG2 GLU 51 far 0 97 0 - 7.4-9.6 HG LEU 30 - HG3 GLU 51 far 0 97 0 - 8.4-10.3 Violated in 4 structures by 0.03 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 2.0-5.4 3.6/5216=70, 3.6/5081=47...(27) HE2 LYS 56 + HG3 GLU 51 OK 90 90 100 100 2.4-4.7 3.6/5216=70, 3.6/5081=47...(26) HE2 LYS 56 + HG2 GLU 51 OK 81 90 90 100 3.9-6.2 6042/3.0=38, ~5227=37...(26) HE3 LYS 56 + HG2 GLU 51 OK 76 96 80 100 3.3-6.3 ~5227=37, 6041/3.0=35...(27) HB3 ASP 53 - HG2 GLU 51 far 0 89 0 - 6.1-8.1 HB3 ASP 53 - HG3 GLU 51 far 0 89 0 - 6.4-9.5 HB3 PHE 57 - HG2 GLU 51 far 0 100 0 - 7.4-9.0 HB3 PHE 57 - HG3 GLU 51 far 0 100 0 - 7.5-8.5 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 98 99 100 99 2.6-4.6 748/5155=51, 5161=50...(12) HA2 GLY 54 + HG3 GLU 51 OK 93 99 95 99 2.6-6.0 5161=47, 5161/1.8=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 99 100 100 100 4.0-6.0 3.0/5155=56, ~5158=55...(12) HA3 GLY 54 + HG3 GLU 51 OK 95 100 95 100 4.2-7.3 ~5158=55, ~5156=54...(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 + HG2 GLU 51 OK 79 96 90 92 5.3-7.7 744/5136=54, 3.6/5155=54...(5) HA VAL 52 + HG2 GLU 51 OK 78 78 100 100 3.7-5.3 ~224=60, ~223=59...(15) HA VAL 52 + HG3 GLU 51 OK 78 78 100 100 4.2-6.6 ~224=60, ~223=59...(14) HA LEU 30 + HG2 GLU 51 OK 47 73 100 65 3.8-6.4 5053/736=42...(3) HA ASP 53 + HG3 GLU 51 OK 47 96 55 89 5.5-9.3 3.6/5155=42, ~5136=41...(5) HA LEU 30 + HG3 GLU 51 OK 31 73 85 50 5.0-7.0 5053/4.9=33, 6131/5121=24 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 2.9-4.6 5073/3.9=83...(14) HA LYS 56 + HG2 GLU 51 OK 99 99 100 100 2.9-5.5 5073/3.9=83, 5074/736=82...(15) HA PHE 57 - HG3 GLU 51 far 0 92 0 - 7.0-9.0 HA PHE 57 - HG2 GLU 51 far 0 92 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 5081 from cnoeabs.peaks (1.28, 1.81, 36.41 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HG3 LYS 56 + HG3 GLU 51 OK 100 100 100 100 2.0-5.3 1.8/5216=84, 5218/3.0=59...(26) HG3 LYS 56 + HG2 GLU 51 OK 40 100 40 100 3.6-6.6 ~5216=61, 5218/3.0=59...(27) HG3 LYS 31 - HG2 GLU 51 far 0 76 0 - 5.5-8.2 HG3 LYS 31 - HG3 GLU 51 far 0 76 0 - 6.6-8.4 Violated in 8 structures by 0.20 A. Peak 5082 from cnoeabs.peaks (1.38, 1.81, 36.41 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: HD3 LYS 56 + HG3 GLU 51 OK 93 93 100 100 2.0-5.6 3.0/5216=84, 5227/3.0=67...(33) HB3 LYS 56 + HG3 GLU 51 OK 75 100 75 100 3.6-6.2 2.9/5216=84, 2.9/5081=57...(28) HD3 LYS 56 + HG2 GLU 51 OK 75 93 80 100 3.0-6.9 5227/3.0=67, ~5216=61...(34) HB3 LYS 56 + HG2 GLU 51 OK 25 100 25 100 4.1-7.2 ~5216=61, ~5215=46...(29) HG2 LYS 31 - HG3 GLU 51 poor 12 60 20 - 5.2-8.5 HG2 LYS 31 - HG2 GLU 51 lone 3 60 55 9 4.6-7.8 ~2510=3, ~5066=3 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 3.0-4.6 5216=100, 5215/3.0=66...(25) HG2 LYS 56 + HG2 GLU 51 OK 65 100 65 100 4.2-5.8 5216/1.8=85, 5215/3.0=66...(25) 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 = 0.99: H PHE 57 + HA GLU 51 OK 99 99 100 100 3.3-3.6 5243=99, 3991/5073=61...(18) H GLY 54 + HA GLU 51 OK 43 76 60 95 4.4-5.5 986/5200=43, 5158/3.0=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 3.5-4.1 773/5243=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 3.7-4.4 5232=99, 3.0/5073=96...(14) HE21 GLN 58 - HA GLU 51 far 0 87 0 - 8.6-10.9 H LEU 79 - HA GLU 51 far 0 100 0 - 9.6-10.3 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 - 8.9-11.1 Violated in 20 structures by 3.70 A. Peak 5090 from cnoeabs.peaks (8.81, 1.68, 31.04 ppm; 5.20 A): 2 out of 3 assignments used, quality = 0.94: H PHE 57 + HB3 GLU 51 OK 89 95 95 100 4.7-6.2 5243/3.0=86, 5238/224=64...(8) H GLY 54 + HB3 GLU 51 OK 44 60 75 98 5.0-6.5 5156=59, 5158/1.8=56...(13) H LEU 34 - HB3 GLU 51 far 0 85 0 - 9.0-10.5 Violated in 2 structures by 0.01 A. Peak 5091 from cnoeabs.peaks (8.78, 1.81, 36.41 ppm; 4.01 A): 2 out of 5 assignments used, quality = 1.00: H GLY 54 + HG2 GLU 51 OK 99 100 100 99 2.3-4.8 5155=56, 5158/3.0=51...(18) H GLY 54 + HG3 GLU 51 OK 84 100 85 99 2.6-6.4 5158/3.0=51, 5155/1.8=51...(20) H PHE 57 - HG2 GLU 51 far 0 93 0 - 5.0-7.1 H PHE 57 - HG3 GLU 51 far 0 93 0 - 5.0-6.5 H LEU 34 - HG3 GLU 51 far 0 99 0 - 9.8-12.8 Violated in 1 structures by 0.03 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 3.3-3.6 985/228=93, 233/4.8=63...(10) H PHE 57 - HA VAL 52 far 0 83 0 - 6.8-7.5 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 4.3-5.2 5198/3.0=99, 5143/228=89...(14) 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 4.5-5.9 4664/3.2=88, 4652/3.0=84...(19) QD PHE 80 - HA VAL 52 far 0 100 0 - 9.0-9.9 Violated in 7 structures by 0.10 A. Peak 5100 from cnoeabs.peaks (7.20, 2.16, 33.84 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.79: QE PHE 57 + HB VAL 52 OK 58 97 60 99 2.0-5.8 4664/2.1=57, 4658=50...(19) QE PHE 57 + HG2 GLN 55 OK 51 92 55 100 2.9-4.9 5193/1.8=45, 4658=44...(23) QD PHE 80 - HB VAL 52 far 0 100 0 - 7.0-8.4 H LYS 78 - HB VAL 52 far 0 100 0 - 7.6-10.0 H LYS 78 - HG2 GLN 55 far 0 98 0 - 7.9-10.1 QD PHE 80 - HG2 GLN 55 far 0 98 0 - 8.8-10.6 Violated in 3 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 4.0-5.2 773/5104=75...(12) H GLY 54 + QG1 VAL 52 OK 94 95 100 100 4.2-4.4 985/230=83, 5095/3.2=49...(9) H GLY 54 + QG2 VAL 52 OK 89 90 100 99 4.6-5.1 985/4.3=65, 5095/3.2=49...(10) H PHE 57 - QG1 VAL 52 far 0 100 0 - 6.6-7.2 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 4 assignments used, quality = 0.99: H ARG 27 + QG1 VAL 52 OK 95 97 100 98 4.1-5.0 617/5130=69, 620/4552=46...(8) H LEU 79 + QG1 VAL 52 OK 65 71 100 92 5.2-5.9 5834/2.1=61, 4.8/5132=52...(7) H ARG 27 + QG2 VAL 52 OK 43 92 65 72 4.9-6.7 615/5127=37, 616/6074=31...(5) H LEU 79 - QG2 VAL 52 poor 20 66 40 76 5.1-6.9 5834=33, 4.8/5132=24...(7) 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 = 1.00: H GLN 55 + QG1 VAL 52 OK 96 97 100 100 4.3-4.6 5198/4.0=64, 5168=60...(14) H GLN 55 + QG2 VAL 52 OK 87 92 95 100 4.0-5.4 5198/4.0=64...(15) H GLU 51 + QG2 VAL 52 OK 55 56 100 99 3.9-4.8 3.0/5108=69, 4.3/5131=66...(13) H GLU 51 - QG1 VAL 52 far 0 60 0 - 6.1-6.4 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 = 0.81: QD PHE 57 + QG2 VAL 52 OK 81 84 100 97 2.5-3.7 4671=47, 4667/2.1=35...(21) QD PHE 57 - QG1 VAL 52 far 0 89 0 - 4.6-5.4 QD PHE 80 - QG1 VAL 52 far 0 60 0 - 5.2-5.9 QD PHE 80 - QG2 VAL 52 far 0 56 0 - 5.5-6.9 H LYS 78 - QG2 VAL 52 far 0 66 0 - 6.3-7.7 H LYS 78 - QG1 VAL 52 far 0 71 0 - 7.1-7.7 Violated in 7 structures by 0.06 A. Peak 5105 from cnoeabs.peaks (7.03, 0.94, 22.15 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 80 + QG1 VAL 52 OK 97 100 100 97 3.6-4.5 4725=76, 2.2/4730=39...(12) QE PHE 80 - QG2 VAL 52 far 5 97 5 - 4.4-5.5 Violated in 19 structures by 0.47 A. Peak 5106 from cnoeabs.peaks (6.91, 0.94, 22.15 ppm; 4.17 A): 3 out of 4 assignments used, quality = 0.95: HZ PHE 80 + QG1 VAL 52 OK 91 92 100 99 3.4-4.7 2.2/5105=83, 4730=59...(13) HZ PHE 57 + QG2 VAL 52 OK 32 80 40 99 3.7-6.0 3.8/5104=63, 2.2/4664=43...(20) HZ PHE 57 + QG1 VAL 52 OK 25 85 30 98 4.6-5.8 ~4664=50, ~5100=28...(18) HZ PHE 80 - QG2 VAL 52 poor 17 87 20 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 5107 from cnoeabs.peaks (6.81, 0.94, 22.15 ppm; 5.34 A): 3 out of 4 assignments used, quality = 0.89: HE21 GLN 55 + QG1 VAL 52 OK 66 93 85 84 3.7-6.6 5208/5141=36...(6) QD TYR 32 + QG2 VAL 52 OK 56 95 65 90 5.3-6.9 4613/5131=85...(4) HE21 GLN 55 + QG2 VAL 52 OK 29 88 45 73 5.5-8.3 5209/5125=24...(6) QD TYR 32 - QG1 VAL 52 far 0 99 0 - 7.5-7.8 Violated in 1 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 3.5-4.1 5061=82, 222/4.0=67...(13) HA GLU 51 - QG1 VAL 52 far 0 99 0 - 5.4-5.5 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 4.6-5.1 5055=99, 222/740=93...(12) HA GLU 51 - HG2 GLN 55 far 10 98 10 - 5.7-7.3 Violated in 6 structures by 0.02 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...(17) 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 7 assignments used, quality = 0.99: QD1 LEU 30 + HA VAL 52 OK 96 97 100 100 3.8-4.3 6033=94, 4.0/6131=79...(11) QD1 LEU 79 + HA VAL 52 OK 77 78 100 98 4.4-5.1 5134/228=51, 5847/3.0=41...(15) QD1 LEU 23 - HA VAL 52 far 6 60 10 - 5.1-6.4 QD2 LEU 79 - HA VAL 52 far 3 68 5 - 5.2-6.8 QG1 VAL 20 - HA VAL 52 far 0 95 0 - 9.2-10.7 QG2 VAL 20 - HA VAL 52 far 0 60 0 - 9.5-10.8 HG2 LYS 26 - HA VAL 52 far 0 97 0 - 9.9-11.3 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 3.8-4.5 5131/3.2=98...(13) Violated in 0 structures by 0.00 A. Peak 5117 from cnoeabs.peaks (0.74, 2.16, 33.84 ppm; 3.35 A): 2 out of 9 assignments used, quality = 0.96: QD1 LEU 79 + HB VAL 52 OK 92 99 95 97 2.3-4.4 5847=61, 5132/2.1=56...(15) QD1 LEU 79 + HG2 GLN 55 OK 47 96 55 89 2.7-4.9 5847=32, 5182/1.8=30...(11) QD1 LEU 30 - HB VAL 52 poor 17 65 40 66 2.0-4.5 2.1/4587=26, 6033/3.0=23...(7) QD2 LEU 76 - HB VAL 52 far 0 65 0 - 6.2-7.1 QD1 LEU 30 - HG2 GLN 55 far 0 61 0 - 7.0-9.5 QG1 VAL 20 - HB VAL 52 far 0 100 0 - 8.3-10.0 HG2 LYS 26 - HB VAL 52 far 0 100 0 - 8.3-9.9 QG2 VAL 20 - HB VAL 52 far 0 95 0 - 8.5-10.1 QD2 LEU 76 - HG2 GLN 55 far 0 61 0 - 8.9-11.1 Violated in 1 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 2.9-4.1 5131/2.1=99, 5022=75...(14) QG2 VAL 50 - HG2 GLN 55 far 0 87 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 5119 from cnoeabs.peaks (1.50, 2.16, 33.84 ppm; 5.07 A): 3 out of 11 assignments used, quality = 0.96: HG3 ARG 27 + HB VAL 52 OK 90 90 100 100 4.5-5.5 ~5130=77, ~4547=72...(17) HG LEU 79 + HB VAL 52 OK 39 65 60 99 3.2-6.8 2.1/5847=65, ~5132=58...(13) HG LEU 79 + HG2 GLN 55 OK 33 61 55 98 4.5-6.7 ~5182=61, 5202/486=47...(9) QB ALA 72 - HB VAL 52 far 0 98 0 - 6.3-7.3 HB2 LYS 56 - HG2 GLN 55 far 0 98 0 - 6.5-7.7 HG3 ARG 27 - HG2 GLN 55 far 0 86 0 - 6.6-9.0 HB3 LYS 26 - HB VAL 52 far 0 90 0 - 6.6-8.0 HB2 LYS 56 - HB VAL 52 far 0 100 0 - 6.7-9.5 QB ALA 71 - HB VAL 52 far 0 87 0 - 7.2-8.1 QB ALA 71 - HG2 GLN 55 far 0 82 0 - 9.5-11.1 QB ALA 72 - HG2 GLN 55 far 0 94 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 5120 from cnoeabs.peaks (1.51, 4.27, 60.84 ppm; 5.55 A): 3 out of 7 assignments used, quality = 1.00: HG3 ARG 27 + HA VAL 52 OK 100 100 100 100 5.0-5.9 ~5130=71, ~4547=68...(15) HG LEU 30 + HA VAL 52 OK 65 65 100 100 4.8-5.0 3.7/6131=99, 2.1/6033=94...(10) HD2 LYS 56 + HA VAL 52 OK 31 85 40 90 6.1-8.8 5167/5096=49...(7) HB2 LYS 56 - HA VAL 52 far 10 96 10 - 6.1-9.1 QB ALA 72 - HA VAL 52 far 0 83 0 - 7.6-8.3 HB3 LYS 26 - HA VAL 52 far 0 100 0 - 8.2-9.1 QB ALA 71 - HA VAL 52 far 0 99 0 - 8.3-9.2 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 100 100 100 100 3.7-5.3 3.9/5072=59, 225/3.0=49...(17) HG3 GLU 51 + HA VAL 52 OK 94 100 95 100 4.2-6.6 3.9/5072=59, ~224=47...(16) HB2 ARG 27 + HA VAL 52 OK 59 63 95 100 5.0-7.0 ~5130=46, ~4547=44...(17) HB2 LYS 31 - HA VAL 52 far 0 89 0 - 6.9-7.3 HB2 ARG 28 - HA VAL 52 far 0 89 0 - 8.2-10.0 QB ALA 74 - HA VAL 52 far 0 63 0 - 9.0-10.0 HG LEU 76 - HA VAL 52 far 0 100 0 - 9.1-10.4 HD3 LYS 78 - HA VAL 52 far 0 83 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 5122 from cnoeabs.peaks (3.95, 0.94, 22.15 ppm; 4.48 A): 1 out of 10 assignments used, quality = 0.55: HA ALA 72 + QG2 VAL 52 OK 55 94 100 58 4.1-4.9 5671/5131=48...(3) HA LEU 23 - QG2 VAL 52 far 11 75 15 - 4.7-6.8 HA LEU 23 - QG1 VAL 52 poor 7 81 25 35 4.9-6.3 4711/5105=30, 4555/5102=7 HA LEU 76 - QG2 VAL 52 lone 3 91 25 12 5.0-6.4 5774/5896=10, 1614/1618=1 HA LEU 76 - QG1 VAL 52 far 0 96 0 - 5.4-6.1 HA ALA 72 - QG1 VAL 52 far 0 98 0 - 6.0-6.6 HA ALA 71 - QG2 VAL 52 far 0 88 0 - 6.6-7.5 HA GLU 25 - QG1 VAL 52 far 0 83 0 - 7.8-8.7 HA GLU 25 - QG2 VAL 52 far 0 78 0 - 8.1-10.3 HA ALA 71 - QG1 VAL 52 far 0 93 0 - 9.0-9.9 Violated in 3 structures by 0.04 A. Peak 5123 from cnoeabs.peaks (3.58, 0.94, 22.15 ppm; 5.37 A): 2 out of 2 assignments used, quality = 1.00: HD3 ARG 27 + QG1 VAL 52 OK 100 100 100 100 3.6-4.7 4552=95, 3.0/5130=93...(21) HD3 ARG 27 + QG2 VAL 52 OK 24 97 25 100 5.7-7.2 4552/2.1=87, ~5130=66...(24) Violated in 0 structures by 0.00 A. Peak 5124 from cnoeabs.peaks (3.17, 0.94, 22.15 ppm; 4.27 A): 2 out of 10 assignments used, quality = 0.96: HD2 ARG 27 + QG1 VAL 52 OK 94 95 100 100 2.6-3.9 3.0/5130=71, 2.9/6004=61...(22) HD2 ARG 27 + QG2 VAL 52 OK 22 90 25 100 5.0-6.6 4549/2.1=44, ~4552=44...(26) HB2 PHE 57 - QG2 VAL 52 far 5 96 5 - 5.1-6.5 HD2 ARG 28 - QG1 VAL 52 far 0 97 0 - 5.9-9.1 HB2 PHE 57 - QG1 VAL 52 far 0 99 0 - 7.0-8.2 HB2 PHE 80 - QG1 VAL 52 far 0 99 0 - 7.3-8.4 HB2 PHE 80 - QG2 VAL 52 far 0 96 0 - 7.4-9.7 HD2 ARG 28 - QG2 VAL 52 far 0 93 0 - 7.5-11.1 HD3 PRO 81 - QG1 VAL 52 far 0 92 0 - 7.8-8.9 HD3 PRO 81 - QG2 VAL 52 far 0 87 0 - 8.5-10.4 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 99 100 100 99 2.1-3.9 745/230=75, 1.8/5141=51...(13) HB2 ASP 53 + QG2 VAL 52 OK 76 98 80 98 3.6-6.2 745/4.3=58, 5139/2.1=38...(12) HB2 ASN 24 - QG2 VAL 52 far 0 66 0 - 7.0-9.5 HB3 PHE 80 - QG1 VAL 52 far 0 95 0 - 7.1-8.1 HB3 PHE 80 - QG2 VAL 52 far 0 90 0 - 7.4-9.6 HB2 ASN 24 - QG1 VAL 52 far 0 71 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 5126 from cnoeabs.peaks (2.79, 0.94, 22.15 ppm; 3.97 A): 3 out of 8 assignments used, quality = 0.99: HB3 ASP 53 + QG1 VAL 52 OK 94 97 100 97 2.2-4.1 4.1/230=57, 5141=44...(12) HB3 PHE 57 + QG2 VAL 52 OK 86 93 95 97 4.0-5.2 2.5/5104=80, ~6089=39...(10) HB3 ASP 53 + QG2 VAL 52 OK 22 92 25 94 3.8-6.4 746/4.3=41, 5141/2.1=36...(11) HB3 PHE 57 - QG1 VAL 52 far 0 97 0 - 6.1-7.2 HE3 LYS 56 - QG2 VAL 52 far 0 82 0 - 6.5-9.2 HE2 LYS 56 - QG2 VAL 52 far 0 73 0 - 6.7-9.2 HE3 LYS 56 - QG1 VAL 52 far 0 87 0 - 7.6-10.0 HE2 LYS 56 - QG1 VAL 52 far 0 78 0 - 7.8-10.0 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 18 assignments used, quality = 1.00: HB2 ARG 27 + QG1 VAL 52 OK 99 100 100 99 2.0-3.7 2.9/5130=58, 2.9/5129=36...(20) HB2 ARG 27 + QG2 VAL 52 OK 85 97 90 98 3.3-5.8 ~5130=32, ~4547=30...(23) HB3 GLN 55 - QG2 VAL 52 poor 18 73 25 - 3.7-6.3 HB3 GLN 55 - QG1 VAL 52 far 0 78 0 - 4.9-6.3 QB ALA 74 - QG2 VAL 52 far 0 97 0 - 5.6-6.6 HB2 LYS 31 - QG2 VAL 52 far 0 87 0 - 6.2-8.0 HD3 LYS 78 - QG2 VAL 52 far 0 91 0 - 6.3-9.2 HB3 ARG 28 - QG1 VAL 52 far 0 100 0 - 6.4-7.9 HD3 LYS 78 - QG1 VAL 52 far 0 96 0 - 6.5-8.5 HB2 ARG 28 - QG1 VAL 52 far 0 92 0 - 6.6-8.3 QB ALA 74 - QG1 VAL 52 far 0 100 0 - 6.9-7.8 HB2 ARG 28 - QG2 VAL 52 far 0 87 0 - 7.4-9.6 HB3 ARG 28 - QG2 VAL 52 far 0 97 0 - 7.4-9.5 HB2 LYS 31 - QG1 VAL 52 far 0 92 0 - 7.9-8.2 HB2 LEU 73 - QG2 VAL 52 far 0 82 0 - 8.6-9.5 HB2 MET 48 - QG2 VAL 52 far 0 73 0 - 8.7-9.7 HB3 MET 48 - QG2 VAL 52 far 0 78 0 - 8.7-10.2 HB2 LEU 73 - QG1 VAL 52 far 0 87 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 5128 from cnoeabs.peaks (1.68, 0.94, 22.15 ppm; 3.76 A): 4 out of 19 assignments used, quality = 0.98: HB3 ARG 27 + QG1 VAL 52 OK 84 85 100 99 2.0-4.5 2.9/5130=59, 1.8/5127=40...(18) HB2 LEU 30 + QG2 VAL 52 OK 56 91 65 95 1.9-5.5 1.8/6200=56...(12) HB2 LEU 30 + QG1 VAL 52 OK 50 96 60 87 3.9-5.2 ~6200=35, ~4587=24...(10) HB3 ARG 27 + QG2 VAL 52 OK 47 80 60 98 3.6-6.9 1.8/5127=35, ~5130=33...(20) HB3 GLU 51 - QG2 VAL 52 far 0 97 0 - 5.0-5.7 HB3 LYS 31 - QG2 VAL 52 far 0 75 0 - 5.3-6.9 HG3 ARG 28 - QG1 VAL 52 far 0 89 0 - 5.7-8.1 HG2 ARG 28 - QG1 VAL 52 far 0 85 0 - 5.8-8.2 HG2 LYS 78 - QG1 VAL 52 far 0 78 0 - 5.8-9.1 HB3 GLU 51 - QG1 VAL 52 far 0 100 0 - 6.3-7.1 HG2 LYS 78 - QG2 VAL 52 far 0 73 0 - 6.7-9.3 HB3 LYS 31 - QG1 VAL 52 far 0 81 0 - 7.1-7.4 HG2 ARG 28 - QG2 VAL 52 far 0 80 0 - 7.2-10.1 HG3 ARG 28 - QG2 VAL 52 far 0 84 0 - 7.2-10.4 HD3 LYS 31 - QG2 VAL 52 far 0 96 0 - 7.7-9.1 HD2 LYS 31 - QG2 VAL 52 far 0 95 0 - 8.3-9.8 HB3 LEU 73 - QG2 VAL 52 far 0 95 0 - 8.4-9.1 HD3 LYS 31 - QG1 VAL 52 far 0 99 0 - 9.3-9.6 HB3 LEU 73 - QG1 VAL 52 far 0 99 0 - 9.9-10.7 Violated in 1 structures by 0.00 A. Peak 5129 from cnoeabs.peaks (1.50, 0.94, 22.15 ppm; 3.25 A): 3 out of 12 assignments used, quality = 0.95: HG3 ARG 27 + QG1 VAL 52 OK 88 90 100 98 2.1-3.1 1.8/5130=57, 6076=31...(19) HG LEU 79 + QG1 VAL 52 OK 49 65 85 88 1.9-4.3 2.1/5132=54, ~5847=21...(15) HG LEU 79 + QG2 VAL 52 OK 23 61 45 85 3.3-5.5 ~5132=26, 2.1/5132=25...(15) HG3 ARG 27 - QG2 VAL 52 far 0 85 0 - 4.2-5.4 QB ALA 72 - QG2 VAL 52 far 0 94 0 - 4.3-5.4 HB3 LYS 26 - QG1 VAL 52 far 0 90 0 - 4.5-5.3 HB2 LYS 56 - QG2 VAL 52 far 0 97 0 - 4.9-7.7 QB ALA 71 - QG2 VAL 52 far 0 82 0 - 5.3-5.9 HB3 LYS 26 - QG2 VAL 52 far 0 85 0 - 5.5-6.6 QB ALA 72 - QG1 VAL 52 far 0 98 0 - 5.9-6.5 HB2 LYS 56 - QG1 VAL 52 far 0 100 0 - 6.9-8.9 QB ALA 71 - QG1 VAL 52 far 0 87 0 - 7.4-8.0 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 = 0.95: HG2 ARG 27 + QG1 VAL 52 OK 95 96 100 100 2.3-4.1 4547=73, 1.8/5129=47...(23) HG2 ARG 27 - QG2 VAL 52 far 0 91 0 - 4.8-6.2 HB3 LYS 56 - QG2 VAL 52 far 0 58 0 - 5.3-7.4 HD3 LYS 56 - QG2 VAL 52 far 0 90 0 - 6.0-8.9 HG2 LYS 31 - QG2 VAL 52 far 0 97 0 - 6.5-8.2 HD3 LYS 56 - QG1 VAL 52 far 0 95 0 - 7.5-9.8 HB3 LYS 56 - QG1 VAL 52 far 0 63 0 - 7.6-8.9 QB ALA 69 - QG2 VAL 52 far 0 75 0 - 8.4-9.5 HG2 LYS 31 - QG1 VAL 52 far 0 100 0 - 8.5-9.3 QB ALA 69 - QG1 VAL 52 far 0 81 0 - 9.9-10.8 Violated in 9 structures by 0.08 A. Peak 5131 from cnoeabs.peaks (0.25, 0.94, 22.15 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.80: QG2 VAL 50 + QG2 VAL 52 OK 80 93 100 86 1.8-2.9 4582/6200=21...(17) QG2 VAL 50 - QG1 VAL 52 far 0 97 0 - 4.0-4.4 Violated in 0 structures by 0.00 A. Peak 5132 from cnoeabs.peaks (0.74, 0.94, 22.15 ppm; 2.60 A): 2 out of 10 assignments used, quality = 0.88: QD1 LEU 79 + QG1 VAL 52 OK 81 100 100 81 1.8-2.7 5847/2.1=24...(20) QD1 LEU 79 + QG2 VAL 52 OK 38 97 55 71 2.0-4.8 5847/2.1=24...(17) QD2 LEU 76 - QG1 VAL 52 far 0 78 0 - 4.6-5.6 QD2 LEU 76 - QG2 VAL 52 far 0 73 0 - 4.7-5.8 QG2 VAL 20 - QG2 VAL 52 far 0 95 0 - 6.1-7.8 HG2 LYS 26 - QG1 VAL 52 far 0 97 0 - 6.1-7.1 QG1 VAL 20 - QG2 VAL 52 far 0 95 0 - 6.2-8.4 HG2 LYS 26 - QG2 VAL 52 far 0 93 0 - 6.5-7.8 QG1 VAL 20 - QG1 VAL 52 far 0 99 0 - 7.8-8.9 QG2 VAL 20 - QG1 VAL 52 far 0 99 0 - 7.9-9.0 Violated in 1 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 = 0.96: QG1 VAL 52 + HB2 ASP 53 OK 86 87 100 99 2.1-3.9 231/745=74, 5141/1.8=49...(13) QG2 VAL 52 + HB2 ASP 53 OK 74 95 80 98 3.6-6.2 4.3/745=61, 2.1/5125=44...(12) QD2 LEU 23 - HB2 ASN 24 far 0 53 0 - 5.9-7.1 HB3 LEU 30 - HB2 ASN 24 far 0 31 0 - 6.2-8.1 QD2 LEU 23 - HB2 ASP 53 far 0 95 0 - 6.7-9.2 HD3 LYS 26 - HB2 ASN 24 far 0 31 0 - 6.9-7.7 QG2 VAL 52 - HB2 ASN 24 far 0 53 0 - 7.0-9.5 HB3 LEU 30 - HB2 ASP 53 far 0 63 0 - 7.1-10.1 QG1 VAL 52 - HB2 ASN 24 far 0 46 0 - 7.7-8.7 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 9 assignments used, quality = 0.90: QD1 LEU 79 + HB2 ASP 53 OK 87 89 100 98 1.9-4.1 5142/1.8=70, 5845=56...(11) QD1 LEU 30 + HB2 ASN 24 OK 26 49 65 81 4.1-5.2 4497/3.5=35, 4489/3.7=30...(7) QG1 VAL 20 - HB2 ASN 24 far 0 57 0 - 4.9-5.6 QD1 LEU 30 - HB2 ASP 53 far 0 90 0 - 5.6-7.8 HG2 LYS 26 - HB2 ASN 24 far 0 59 0 - 6.3-9.0 QG2 VAL 20 - HB2 ASN 24 far 0 37 0 - 7.1-7.8 HG2 LYS 26 - HB2 ASP 53 far 0 99 0 - 9.5-12.3 QD1 LEU 12 - HB2 ASN 24 far 0 57 0 - 9.7-14.8 QD1 LEU 79 - HB2 ASN 24 far 0 48 0 - 9.9-11.5 Violated in 2 structures by 0.01 A. Peak 5141 from cnoeabs.peaks (0.94, 2.78, 38.14 ppm; 4.35 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 52 + HB3 ASP 53 OK 98 99 100 99 2.2-4.1 231/746=68, 5132/5846=50...(12) QG2 VAL 52 + HB3 ASP 53 OK 62 100 65 95 3.8-6.4 4.3/746=51, 2.1/5126=37...(11) QD2 LEU 23 - HB3 ASP 53 far 0 73 0 - 6.9-8.6 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 3 assignments used, quality = 0.95: QD1 LEU 79 + HB3 ASP 53 OK 95 96 100 100 2.0-3.4 5846=93, 5140/1.8=60...(10) QD1 LEU 30 - HB3 ASP 53 far 0 81 0 - 5.7-7.9 HG2 LYS 26 - HB3 ASP 53 far 0 100 0 - 9.4-11.9 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 3.3-4.8 986/4.6=89, 5178/1.8=88...(11) 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 2.0-5.0 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 1.9-6.0 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 3.1-4.5 4.5/234=77, 5150/3.0=56...(11) H GLU 51 - HB2 ASP 53 far 0 95 0 - 8.7-10.7 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 2.0-4.7 1.7/5209=87, 5206=86...(8) 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 1.9-5.6 5208/1.8=100, 5209=99...(10) QD TYR 32 - HB2 ASN 24 far 2 37 5 - 7.0-8.1 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 4.2-4.5 986/233=90, 5143/744=69...(9) H GLN 55 - HA LEU 30 far 0 84 0 - 6.8-7.8 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 3 assignments used, quality = 0.83: QD TYR 70 + HA3 GLY 61 OK 83 83 100 100 2.2-4.1 5471/5166=84...(9) QE PHE 46 - HA3 GLY 61 far 0 53 0 - 7.1-8.8 HZ PHE 46 - HA3 GLY 61 far 0 95 0 - 9.0-11.1 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 3 assignments used, quality = 0.97: HB2 GLN 55 + HA2 GLY 54 OK 82 87 100 95 5.6-6.3 2577/3.6=83, ~5194=48...(4) HG3 GLN 55 + HA2 GLY 54 OK 82 85 100 96 4.7-6.9 2601/3.6=80, 5194/3.0=61...(4) HG2 GLU 49 - HA2 GLY 54 far 0 100 0 - 9.0-11.5 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 2.6-4.6 5155/748=45, 5077=38...(12) HG3 GLU 51 + HA2 GLY 54 OK 91 97 95 98 2.6-6.0 5077=36, 5155/748=36...(12) HB2 LYS 31 - HA2 GLY 54 far 0 96 0 - 8.7-10.0 HB2 ARG 27 - HA2 GLY 54 far 0 76 0 - 9.7-11.2 Violated in 1 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 = 0.93: HB VAL 66 + HA3 GLY 61 OK 73 73 100 100 2.0-4.6 2.1/5379=78, ~5378=55...(13) HG3 GLU 51 + HA3 GLY 54 OK 64 96 70 96 4.2-7.3 5155/3.0=32, 6134/3.6=28...(12) HG2 GLU 51 + HA3 GLY 54 OK 32 95 35 96 4.0-6.0 5155/3.0=41, 5077/1.8=28...(12) HB2 MET 48 - HA3 GLY 61 far 0 61 0 - 6.4-10.9 HB2 LYS 44 - HA3 GLY 61 far 0 96 0 - 6.9-11.2 HB2 LYS 91 - HA3 GLY 61 far 0 58 0 - 8.3-38.5 HB2 GLU 37 - HA3 GLY 61 far 0 96 0 - 8.6-12.7 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 95 100 100 1.9-3.2 5378/1.8=80, 2.1/6095=46...(13) 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 7 assignments used, quality = 0.86: QD1 LEU 79 + HB2 GLN 55 OK 76 96 80 99 2.6-5.7 5182/2.9=57...(13) QG1 VAL 20 + HB2 MET 21 OK 41 41 100 99 4.3-5.3 4432/3.0=54, 4447/4.6=45...(16) QG2 VAL 20 - HB2 MET 21 far 0 30 0 - 6.4-6.8 QD1 LEU 30 - HB2 GLN 55 far 0 81 0 - 7.0-9.9 QD1 LEU 12 - HB2 MET 21 far 0 41 0 - 7.2-11.5 QD1 LEU 30 - HB2 MET 21 far 0 28 0 - 7.4-8.3 HG2 LYS 26 - HB2 MET 21 far 0 42 0 - 8.1-10.5 Violated in 2 structures by 0.00 A. Peak 5171 from cnoeabs.peaks (0.93, 2.04, 31.63 ppm; 6.15 A): 2 out of 8 assignments used, quality = 0.97: QG1 VAL 52 + HB2 GLN 55 OK 83 87 100 96 4.0-6.7 5168/2577=53...(8) QG2 VAL 52 + HB2 GLN 55 OK 80 95 85 99 4.6-7.3 4664/5186=86...(9) QD2 LEU 23 - HB2 GLN 55 poor 5 95 25 22 6.0-9.7 4671/5187=12, 5991/5186=9 HD3 LYS 26 - HB2 MET 21 far 0 21 0 - 7.4-8.8 QD2 LEU 23 - HB2 MET 21 far 0 36 0 - 7.7-8.7 HB3 LEU 30 - HB2 GLN 55 far 0 63 0 - 9.5-12.3 QG2 VAL 52 - HB2 MET 21 far 0 36 0 - 9.9-12.1 HB3 LEU 30 - HB2 MET 21 far 0 21 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 5173 from cnoeabs.peaks (1.50, 4.42, 54.02 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.99: HB2 LYS 56 + HA GLN 55 OK 99 100 100 100 4.4-4.9 760/240=94, 5223=72...(6) HG LEU 79 - HA GLN 55 far 0 81 0 - 6.9-8.5 QB ALA 71 - HA GLN 55 far 0 73 0 - 9.2-9.9 HG3 ARG 27 - HA GLN 55 far 0 78 0 - 9.3-11.5 Violated in 11 structures by 0.11 A. Peak 5174 from cnoeabs.peaks (1.38, 4.42, 54.02 ppm; 5.05 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 56 + HA GLN 55 OK 99 99 100 100 5.6-5.7 5224=94, 2629/240=92...(5) HD3 LYS 56 + HA GLN 55 OK 98 98 100 100 2.7-5.1 2671/5173=79...(6) HG2 LYS 31 - HA GLN 55 far 0 73 0 - 10.0-12.4 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 = 0.98: QD1 LEU 79 + HB3 GLN 55 OK 95 96 100 99 3.6-5.5 5866/5189=66...(12) QG2 VAL 20 + HB3 LYS 65 OK 51 72 95 75 4.5-5.8 ~5456=41, 5455/3.0=24...(6) QG1 VAL 20 - HB3 LYS 65 far 9 91 10 - 5.3-7.2 QD1 LEU 12 - HB3 LYS 65 far 0 91 0 - 6.7-10.6 QD1 LEU 30 - HB3 GLN 55 far 0 81 0 - 7.6-9.0 QD1 LEU 73 - HB3 LYS 65 far 0 54 0 - 7.9-11.5 QD1 LEU 73 - HB3 GLN 55 far 0 65 0 - 10.0-13.0 Violated in 1 structures by 0.00 A. Peak 5181 from cnoeabs.peaks (0.93, 1.75, 31.63 ppm; 5.74 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 52 + HB3 GLN 55 OK 93 95 100 99 3.7-6.3 4664/5189=80...(10) QG1 VAL 52 + HB3 GLN 55 OK 82 87 100 94 4.9-6.3 5168/753=53, 5171/1.8=37...(9) QD2 LEU 23 - HB3 GLN 55 far 5 95 5 - 6.5-9.0 HB3 LEU 30 - HB3 GLN 55 far 0 63 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 5182 from cnoeabs.peaks (0.75, 2.04, 33.96 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.88: QD1 LEU 79 + HG3 GLN 55 OK 88 89 100 99 2.7-5.5 5866/5193=62...(9) QD1 LEU 30 - HG3 GLN 55 far 0 90 0 - 6.8-10.2 QD1 LEU 73 - HG3 GLN 55 far 0 78 0 - 9.7-14.8 Violated in 8 structures by 0.17 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 2.4-5.2 2.2/5186=87, 5188/1.8=66...(20) HZ PHE 80 - HB2 GLN 55 far 0 100 0 - 8.3-11.6 Violated in 2 structures by 0.04 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 2.0-4.8 5189/1.8=66, 2.2/5185=54...(24) H LYS 78 - HB2 GLN 55 far 0 87 0 - 7.8-10.3 QD PHE 80 - HB2 GLN 55 far 0 93 0 - 8.6-11.2 Violated in 4 structures by 0.09 A. Peak 5187 from cnoeabs.peaks (7.14, 2.04, 31.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.83: QD PHE 57 + HB2 GLN 55 OK 78 97 80 100 3.9-6.3 2.2/5186=81, ~5189=55...(18) H MET 21 + HB2 MET 21 OK 24 24 100 100 3.5-3.7 4.0=100 HD22 ASN 18 - HB2 MET 21 far 4 25 15 - 3.5-8.1 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 2.3-4.3 2.2/5189=91, 5185/1.8=80...(18) HZ PHE 80 - HB3 GLN 55 far 0 92 0 - 9.4-11.4 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 2.0-4.0 5186/1.8=76, 5193/2.9=56...(21) H LYS 78 - HB3 GLN 55 far 0 99 0 - 7.5-9.4 QD PHE 80 - HB3 GLN 55 far 0 100 0 - 9.2-11.1 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 3.6-5.1 2.2/5189=95, ~5186=77...(15) HD22 ASN 18 - HB3 LYS 65 lone 6 72 85 9 4.0-9.0 4329/5180=7 H MET 21 - HB3 LYS 65 far 0 70 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 5191 from cnoeabs.peaks (6.92, 2.17, 33.96 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.97: HZ PHE 57 + HG2 GLN 55 OK 93 93 100 100 3.0-5.0 5192/1.8=58, 5185/2.9=58...(16) HZ PHE 57 + HB VAL 52 OK 53 89 60 99 4.0-7.9 4574/6089=55, ~4664=55...(16) HZ PHE 80 - HB VAL 52 far 0 93 0 - 5.8-7.7 HZ PHE 80 - HG2 GLN 55 far 0 97 0 - 8.3-11.1 Violated in 1 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 2.3-5.1 2.2/5193=87, 5185/2.9=73...(16) HZ PHE 80 - HG3 GLN 55 far 0 100 0 - 8.3-11.9 Violated in 1 structures by 0.01 A. Peak 5193 from cnoeabs.peaks (7.20, 2.04, 33.96 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 57 + HG3 GLN 55 OK 97 97 100 100 1.9-4.8 5189/2.9=67, 2.2/5192=59...(23) H LYS 78 - HG3 GLN 55 far 0 100 0 - 7.0-10.5 QD PHE 80 - HG3 GLN 55 far 0 100 0 - 8.6-10.8 Violated in 12 structures by 0.12 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 96 4.1-6.6 4.5/2601=86, 5159/1.8=40...(4) H PHE 57 - HG3 GLN 55 poor 20 100 20 - 5.7-8.4 Violated in 7 structures by 0.12 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 4.1-6.6 986/754=98, 5194/1.8=71...(6) H GLY 54 + HB VAL 52 OK 96 96 100 100 4.9-5.7 985/4.4=88, 5095/3.0=81...(8) H PHE 57 + HB VAL 52 OK 75 94 80 100 5.5-7.2 5247/2.1=95, 773/6089=85...(9) H PHE 57 - HG2 GLN 55 far 0 98 0 - 6.9-8.3 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 4.2-5.2 5184/2.9=84, 5189/3.0=83...(17) 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 4 assignments used, quality = 1.00: HG3 GLU 49 + HB2 LYS 56 OK 100 100 100 100 3.4-5.0 4980/1.8=95, 1.8/5212=93...(12) HB2 GLU 33 - HB2 LYS 56 far 0 81 0 - 8.1-11.0 QE MET 48 - HB2 LYS 56 far 0 98 0 - 8.8-11.3 HD2 LYS 78 - HB2 LYS 56 far 0 100 0 - 9.0-12.8 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 3 assignments used, quality = 0.94: HG2 GLU 49 + HB2 LYS 56 OK 94 95 100 100 3.2-5.4 4974/1.8=85, 1.8/5211=64...(15) HB3 GLU 49 - HB2 LYS 56 far 0 92 0 - 5.8-6.9 HB2 LYS 78 - HB2 LYS 56 far 0 98 0 - 9.7-11.5 Violated in 4 structures by 0.05 A. Peak 5213 from cnoeabs.peaks (1.92, 1.38, 34.15 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLU 49 + HB3 LYS 56 OK 97 97 100 100 2.1-3.6 1.8/4974=95, 4980=94...(13) HB3 GLN 58 - HB3 LYS 56 far 0 71 0 - 7.0-7.6 HB2 GLU 33 - HB3 LYS 56 far 0 65 0 - 7.1-9.5 QE MET 48 - HB3 LYS 56 far 0 92 0 - 8.2-9.9 HD2 LYS 78 - HB3 LYS 56 far 0 100 0 - 9.7-13.1 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 2.0-3.7 4974=94, 1.8/4980=74...(14) HB3 GLU 49 + HB3 LYS 56 OK 92 92 100 100 4.4-5.3 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 6 assignments used, quality = 0.80: HB3 GLU 51 + HG2 LYS 56 OK 80 100 80 100 2.6-6.6 5067=78, 1.8/5217=73...(30) HB3 LYS 31 - HG2 LYS 56 far 0 92 0 - 6.2-9.9 HD3 LYS 31 - HG2 LYS 56 far 0 96 0 - 7.4-11.3 HB2 LEU 30 - HG2 LYS 56 far 0 99 0 - 8.1-12.2 HD2 LYS 31 - HG2 LYS 56 far 0 93 0 - 8.3-12.2 HG2 LYS 78 - HG2 LYS 56 far 0 90 0 - 9.0-13.6 Violated in 6 structures by 0.40 A. Peak 5216 from cnoeabs.peaks (1.81, 1.07, 25.28 ppm; 4.13 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 51 + HG2 LYS 56 OK 100 100 100 100 3.0-4.6 3.0/5215=58, 3.0/5217=56...(26) HG2 GLU 51 - HG2 LYS 56 poor 20 100 20 - 4.2-5.8 HB3 GLU 33 - HG2 LYS 56 far 0 100 0 - 6.2-9.9 HB2 LYS 31 - HG2 LYS 56 far 0 76 0 - 7.8-11.6 HB2 MET 48 - HG2 LYS 56 far 0 90 0 - 9.7-12.2 HD3 LYS 78 - HG2 LYS 56 far 0 68 0 - 9.8-13.5 Violated in 14 structures by 0.07 A. Peak 5217 from cnoeabs.peaks (1.98, 1.07, 25.28 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.79: HB2 GLU 51 + HG2 LYS 56 OK 79 99 80 100 2.0-7.0 1.8/5215=81, 5064=75...(28) HB2 GLN 58 - HG2 LYS 56 far 0 92 0 - 6.6-9.1 HB2 LYS 78 - HG2 LYS 56 far 0 87 0 - 9.9-12.7 Violated in 8 structures by 0.57 A. Peak 5218 from cnoeabs.peaks (1.97, 1.28, 25.28 ppm; 4.67 A): 1 out of 14 assignments used, quality = 0.75: HB2 GLU 51 + HG3 LYS 56 OK 75 100 75 100 1.9-6.9 5217/1.8=78, 1.8/5066=70...(26) HB3 GLU 22 - HG3 LYS 17 poor 10 39 25 - 2.7-8.8 HE3 LYS 68 - HG3 LYS 65 far 3 64 5 - 4.5-8.4 HB VAL 20 - HG3 LYS 65 far 3 53 5 - 5.3-9.3 HB2 GLN 58 - HG3 LYS 56 far 0 100 0 - 6.7-9.1 HB VAL 20 - HG3 LYS 17 far 0 32 0 - 7.2-11.4 HB3 PRO 19 - HG3 LYS 17 far 0 44 0 - 7.2-10.9 HG2 PRO 19 - HG3 LYS 65 far 0 88 0 - 7.3-12.4 HB2 GLU 33 - HG3 LYS 56 far 0 78 0 - 7.3-9.6 HG2 PRO 19 - HG3 LYS 17 far 0 58 0 - 7.8-11.2 HB2 GLU 25 - HG3 LYS 17 far 0 30 0 - 7.8-12.0 HB2 PRO 19 - HG3 LYS 17 far 0 49 0 - 7.9-11.7 HB2 PRO 19 - HG3 LYS 65 far 0 78 0 - 9.6-13.3 HB3 PRO 19 - HG3 LYS 65 far 0 71 0 - 10.0-14.1 Violated in 5 structures by 0.41 A. Peak 5219 from cnoeabs.peaks (1.79, 1.28, 25.28 ppm; 3.67 A): 3 out of 12 assignments used, quality = 0.96: HB2 LYS 65 + HG3 LYS 65 OK 88 88 100 100 2.2-3.0 3.0=100 HG3 GLU 51 + HG3 LYS 56 OK 55 92 60 100 2.0-5.3 5216/1.8=48, 3.0/5218=40...(25) HG2 GLU 51 + HG3 LYS 56 OK 28 93 30 100 3.6-6.6 ~5216=42, 3.0/5218=40...(26) QE MET 11 - HG3 LYS 65 far 0 58 0 - 6.1-12.7 QE MET 11 - HG3 LYS 17 far 0 35 0 - 6.3-14.6 HB3 GLU 33 - HG3 LYS 56 far 0 81 0 - 6.9-8.9 HB2 LYS 31 - HG3 LYS 56 far 0 99 0 - 7.7-11.0 QB ALA 74 - HG3 LYS 56 far 0 87 0 - 8.6-10.3 HB2 MET 48 - HG3 LYS 65 far 0 90 0 - 8.7-10.5 HB2 LYS 44 - HG3 LYS 65 far 0 66 0 - 8.8-17.1 HG LEU 76 - HG3 LYS 17 far 0 50 0 - 9.5-13.6 HB2 MET 48 - HG3 LYS 56 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 5220 from cnoeabs.peaks (1.94, 1.53, 28.78 ppm; 3.80 A): 3 out of 11 assignments used, quality = 0.70: HB2 GLU 51 + HD2 LYS 56 OK 42 71 60 100 2.4-6.4 ~5215=33, ~5067=30...(38) HB3 GLU 22 + HD3 LYS 17 OK 33 76 60 73 2.6-8.7 6120/1.8=31, 6124/3.7=26...(8) HB3 GLU 22 + HD2 LYS 17 OK 21 76 40 70 3.4-8.7 6120/1.8=27, 6124/3.7=26...(7) HG3 GLU 49 - HD2 LYS 56 far 0 90 0 - 5.3-6.9 HB VAL 20 - HD3 LYS 17 far 0 75 0 - 7.0-10.7 HB2 GLU 33 - HD2 LYS 56 far 0 100 0 - 8.3-11.2 HB VAL 20 - HD2 LYS 17 far 0 75 0 - 8.5-11.3 HB2 GLN 58 - HD2 LYS 56 far 0 87 0 - 8.5-9.6 HG2 PRO 19 - HD3 LYS 17 far 0 61 0 - 8.6-11.4 HG2 PRO 19 - HD2 LYS 17 far 0 61 0 - 9.0-11.2 HD2 LYS 78 - HD2 LYS 56 far 0 78 0 - 9.1-13.4 Violated in 5 structures by 0.06 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 4.4-4.9 5173=93, 240/760=92...(6) Violated in 1 structures by 0.00 A. Peak 5224 from cnoeabs.peaks (4.42, 1.38, 34.15 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 55 + HB3 LYS 56 OK 100 100 100 100 5.6-5.7 240/2629=94, 5173/1.8=93...(6) Violated in 20 structures by 0.52 A. Peak 5226 from cnoeabs.peaks (4.43, 1.28, 25.28 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 55 + HG3 LYS 56 OK 98 99 100 100 4.1-5.7 240/763=94, 5173/2.9=73...(5) HA LYS 17 + HG3 LYS 17 OK 33 33 100 100 2.1-4.1 3.9=100 HA TYR 70 - HG3 LYS 65 far 0 50 0 - 9.0-12.4 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 = 0.78: HB2 GLU 51 + HD3 LYS 56 OK 78 87 90 100 3.8-6.5 5217/3.0=70, 3.0/5234=57...(38) HB2 GLN 58 - HD3 LYS 56 far 0 71 0 - 8.6-9.6 Violated in 8 structures by 0.28 A. Peak 5228 from cnoeabs.peaks (4.64, 1.39, 28.78 ppm; 5.96 A): 2 out of 3 assignments used, quality = 0.86: HA LYS 56 + HD3 LYS 56 OK 81 81 100 100 3.3-4.8 5.3=100 HA PHE 57 + HD3 LYS 56 OK 29 96 30 100 6.6-7.3 ~250=60, ~251=59...(20) HA GLU 33 - HD3 LYS 56 far 0 99 0 - 9.9-12.6 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 3.0-5.1 5060=97, 5059/1.8=74...(23) Violated in 4 structures by 0.06 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 3.0-4.6 5073/3.0=95, 5060/2.9=91...(28) 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 1.9-4.9 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; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 51 + HD3 LYS 56 OK 99 99 100 100 3.6-5.9 5060/3.0=84, 5059/3.0=82...(31) Violated in 3 structures by 0.05 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 4.8-6.5 222/5229=90...(10) Violated in 8 structures by 0.16 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 + HE3 LYS 56 OK 94 99 95 100 4.3-6.8 5060/3.6=79, 5059/3.6=77...(26) HA GLU 51 + HE2 LYS 56 OK 89 99 90 100 3.9-6.6 5060/3.6=79, 5059/3.6=77...(24) HA GLU 51 + HB3 PHE 57 OK 83 83 100 100 5.0-5.8 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 3.2-3.6 4994=93, 5237/771=93...(12) H ASP 53 - HE3 LYS 56 far 0 63 0 - 7.0-10.9 H VAL 50 - HE2 LYS 56 far 0 74 0 - 7.3-9.6 H ASP 53 - HE2 LYS 56 far 0 59 0 - 7.8-10.9 H VAL 50 - HE3 LYS 56 far 0 78 0 - 7.8-9.5 H ASP 53 - HB3 PHE 57 far 0 78 0 - 8.8-10.0 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 4.4-4.9 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 3.4-4.0 5751/1.8=97, 352/5721=96...(26) QD TYR 70 - HB2 PHE 57 far 0 81 0 - 7.9-9.0 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 3.6-4.3 2.9/5759=92, 3.4/5720=90...(22) QD TYR 70 - HB3 PHE 57 far 0 100 0 - 8.7-9.4 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 1.9-3.0 5721=100, 5730/2.5=80...(19) HB3 GLN 55 - HB2 PHE 57 far 0 65 0 - 6.3-7.4 HB2 LEU 73 - HB2 PHE 57 far 0 76 0 - 7.4-8.8 HD3 LYS 78 - HB2 PHE 57 far 0 99 0 - 7.9-9.3 HB3 MET 48 - HB2 PHE 57 far 0 71 0 - 8.3-9.2 HB2 MET 48 - HB2 PHE 57 far 0 89 0 - 8.4-9.5 HB2 LYS 91 - HB2 PHE 57 far 0 90 0 - 9.0-29.9 QE MET 11 - HB2 PHE 57 far 0 99 0 - 9.2-19.1 Violated in 0 structures by 0.00 A. Peak 5254 from cnoeabs.peaks (1.52, 3.17, 41.58 ppm; 5.44 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 71 + HB2 PHE 57 OK 100 100 100 100 3.7-4.4 5662/5016=93...(13) QB ALA 72 + HB2 PHE 57 OK 41 71 60 97 6.0-6.6 5749/5752=58...(7) HB2 LYS 56 - HB2 PHE 57 far 0 89 0 - 6.6-7.5 HD2 LYS 56 - HB2 PHE 57 far 0 93 0 - 7.9-9.3 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 7 assignments used, quality = 1.00: QB ALA 75 + HB2 PHE 57 OK 100 100 100 100 3.2-3.9 5758=100, 5741/2.5=92...(20) QD2 LEU 73 - HB2 PHE 57 far 0 65 0 - 6.4-8.5 QD1 LEU 87 - HB2 PHE 57 far 0 68 0 - 7.6-22.1 QD1 LEU 76 - HB2 PHE 57 far 0 93 0 - 7.7-8.4 QD2 LEU 87 - HB2 PHE 57 far 0 76 0 - 8.2-21.1 QD2 LEU 30 - HB2 PHE 57 far 0 100 0 - 8.2-9.3 QG2 VAL 47 - HB2 PHE 57 far 0 68 0 - 9.7-10.3 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 3.1-3.8 5016=99, 5015/1.8=93...(16) QD2 LEU 76 - HB2 PHE 57 far 0 90 0 - 7.9-9.0 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 11 assignments used, quality = 0.98: QB ALA 75 + HB3 PHE 57 OK 98 98 100 100 2.6-3.1 5759=98, 5741/2.5=89...(18) QD2 LEU 30 - HB3 PHE 57 far 0 98 0 - 7.0-8.0 QD1 LEU 76 - HB3 PHE 57 far 0 100 0 - 7.3-8.2 HB3 LEU 30 - HB3 PHE 57 far 0 83 0 - 7.6-9.6 QD2 LEU 30 - HE3 LYS 56 far 0 84 0 - 7.9-10.8 QD2 LEU 30 - HE2 LYS 56 far 0 80 0 - 8.0-10.5 QB ALA 75 - HE3 LYS 56 far 0 84 0 - 8.2-10.1 QB ALA 75 - HE2 LYS 56 far 0 80 0 - 8.3-10.4 QD1 LEU 87 - HB3 PHE 57 far 0 92 0 - 8.7-21.8 HB3 LEU 30 - HE2 LYS 56 far 0 63 0 - 8.8-13.1 HB3 LEU 30 - HE3 LYS 56 far 0 68 0 - 9.3-13.5 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 1.9-2.3 5015=98, 5016/1.8=76...(18) QG1 VAL 50 - HE2 LYS 56 far 0 80 0 - 7.2-9.2 QG2 VAL 20 - HB3 PHE 57 far 0 73 0 - 7.3-8.2 QD2 LEU 76 - HB3 PHE 57 far 0 97 0 - 7.7-8.4 QG1 VAL 50 - HE3 LYS 56 far 0 84 0 - 7.7-8.9 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 = 0.99: HB2 GLN 55 + QD PHE 57 OK 83 88 95 100 3.9-6.3 5186/2.2=96, ~5189=75...(17) HG2 GLU 49 + QD PHE 57 OK 75 80 100 94 5.1-6.0 4935/773=72...(7) HG3 GLN 55 + QD PHE 57 OK 65 87 75 100 3.9-6.6 5193/2.2=91...(14) HA ALA 75 + QD PHE 57 OK 65 65 100 100 2.9-3.4 2.1/4672=89, 4.4/5730=72...(18) HB3 GLU 49 - QD PHE 57 far 0 82 0 - 7.2-7.7 HB2 LEU 23 - QD PHE 57 far 0 80 0 - 7.4-8.7 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 1.9-3.3 5721/2.5=92, 5730=87...(20) HB3 GLN 55 + QD PHE 57 OK 75 75 100 100 3.6-5.1 5189/2.2=75, ~5186=64...(15) HD3 LYS 78 - QD PHE 57 far 4 75 5 - 5.6-6.8 HB2 LEU 73 - QD PHE 57 far 0 81 0 - 7.5-8.9 HB2 ARG 27 - QD PHE 57 far 0 86 0 - 7.6-9.7 HB2 LYS 91 - QD PHE 57 far 0 55 0 - 8.0-25.4 HB3 MET 48 - QD PHE 57 far 0 78 0 - 8.8-9.5 HB2 MET 48 - QD PHE 57 far 0 53 0 - 9.0-9.6 QE MET 11 - QD PHE 57 far 0 90 0 - 9.1-17.6 HB2 LYS 31 - QD PHE 57 far 0 69 0 - 9.6-10.5 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 2.4-3.1 5741=73, 5759/2.5=67...(23) QD2 LEU 23 + QD PHE 57 OK 42 60 100 70 3.8-4.9 5024/5038=33...(6) QD2 LEU 30 - QD PHE 57 far 0 69 0 - 5.6-6.5 HB3 LEU 30 - QD PHE 57 far 0 86 0 - 6.2-8.3 QD1 LEU 87 - QD PHE 57 far 0 89 0 - 6.4-18.7 QD1 LEU 76 - QD PHE 57 far 0 87 0 - 7.2-7.7 QD1 LEU 85 - QD PHE 57 far 0 90 0 - 9.2-17.3 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 2.0-3.2 5038=84, 5258/2.5=80...(21) QD1 LEU 79 + QD PHE 57 OK 66 67 100 99 4.3-5.4 4666/2.2=87, ~5870=36...(14) QD2 LEU 76 - QD PHE 57 far 0 90 0 - 6.9-7.6 QG2 VAL 20 - QD PHE 57 far 0 80 0 - 7.9-8.7 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 3.2-4.2 5655=100, 4212/5721=93...(15) HA ALA 72 + HB2 PHE 57 OK 100 100 100 100 4.9-5.6 5670/5016=85...(9) HA LEU 76 - HB2 PHE 57 far 0 76 0 - 8.2-8.8 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 2.3-2.9 5639=98, 5315/264=72...(22) HB2 LYS 56 - HA GLN 58 far 0 89 0 - 6.7-7.4 QB ALA 72 - HA GLN 58 far 0 71 0 - 7.2-7.6 HD2 LYS 56 - HA GLN 58 far 0 93 0 - 8.7-9.2 HG LEU 34 - HA GLN 58 far 0 100 0 - 9.3-10.1 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 7 assignments used, quality = 0.98: QG1 VAL 47 + HA GLN 58 OK 98 98 100 100 3.8-4.3 5287/2.9=73, 5975=72...(15) QG2 ILE 35 - HA GLN 58 far 0 97 0 - 5.4-6.0 QG2 VAL 47 - HA GLN 58 far 0 63 0 - 6.2-6.7 HG3 LYS 68 - HA GLN 58 far 0 97 0 - 7.7-8.5 QD2 LEU 73 - HA GLN 58 far 0 65 0 - 8.2-10.5 QD1 LEU 23 - HA GLN 58 far 0 71 0 - 9.2-10.2 QD2 LEU 79 - HA GLN 58 far 0 63 0 - 9.2-11.1 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 4.2-4.8 4962/4946=87...(12) QD1 ILE 35 + HA GLN 58 OK 65 65 100 100 3.3-4.7 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 3.7-4.3 5628=98, 2.1/5269=92...(10) HA ALA 72 - HA GLN 58 far 0 95 0 - 7.3-7.7 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...(13) 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 4.6-4.7 3.0/264=100, 5333=98...(14) 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 5 100 5 - 6.5-7.0 HA GLU 33 - HA GLN 58 far 0 73 0 - 8.9-9.2 HA ASN 90 - HA GLN 58 far 0 95 0 - 9.0-37.4 Violated in 0 structures by 0.00 A. Peak 5276 from cnoeabs.peaks (1.51, 2.39, 33.72 ppm; 4.89 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 71 + HG2 GLN 58 OK 94 95 100 100 4.6-5.2 5281/1.8=77...(12) HB2 LYS 56 + HG2 GLN 58 OK 63 99 65 97 5.3-6.6 1.8/5277=72...(6) HD2 LYS 56 - HG2 GLN 58 far 0 71 0 - 7.3-8.0 HG LEU 34 - HG2 GLN 58 far 0 99 0 - 9.1-10.0 QB ALA 72 - HG2 GLN 58 far 0 93 0 - 9.2-9.8 Violated in 1 structures by 0.01 A. Peak 5277 from cnoeabs.peaks (1.37, 2.39, 33.72 ppm; 5.24 A): 1 out of 7 assignments used, quality = 0.96: HB3 LYS 56 + HG2 GLN 58 OK 96 97 100 99 4.2-5.0 5304/502=78...(6) HG2 LYS 91 - HG2 GLN 58 far 0 89 0 - 6.3-36.8 QB ALA 67 - HG2 GLN 58 far 0 100 0 - 7.3-8.3 HD3 LYS 56 - HG2 GLN 58 far 0 71 0 - 7.3-8.4 HG3 LYS 91 - HG2 GLN 58 far 0 89 0 - 8.1-38.2 QB ALA 89 - HG2 GLN 58 far 0 96 0 - 8.3-31.8 HG2 LYS 68 - HG2 GLN 58 far 0 100 0 - 9.6-10.8 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 3.3-5.1 2.1/4742=95, ~4743=81...(29) 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 5 assignments used, quality = 1.00: QG1 VAL 47 + HG2 GLN 58 OK 98 98 100 100 4.2-4.7 6193=77, 5287/2.9=66...(14) QG2 ILE 35 + HG2 GLN 58 OK 97 97 100 100 3.8-4.3 2130/4742=57...(29) QG2 VAL 47 - HG2 GLN 58 far 0 63 0 - 6.7-7.3 HG3 LYS 68 - HG2 GLN 58 far 0 97 0 - 9.6-10.7 QD2 LEU 79 - HG2 GLN 58 far 0 63 0 - 10.0-11.5 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 3.4-3.9 4742=99, 4743/1.8=89...(34) 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 4.1-4.6 5269/2762=77...(11) HB2 LYS 56 - HG3 GLN 58 far 0 96 0 - 6.8-7.9 HG LEU 34 - HG3 GLN 58 far 0 100 0 - 7.9-8.6 HD2 LYS 56 - HG3 GLN 58 far 0 85 0 - 8.6-9.6 QB ALA 72 - HG3 GLN 58 far 0 83 0 - 9.0-9.5 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 2.0-3.9 2.1/5285=97, 5278/1.8=76...(29) 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 = 0.94: HB3 LYS 56 + HG3 GLN 58 OK 80 81 100 100 5.4-6.2 5304/503=89, 5277/1.8=89...(5) QB ALA 67 + HG3 GLN 58 OK 69 93 90 83 6.0-7.0 5316/268=76...(3) HG2 LYS 91 - HG3 GLN 58 far 5 99 5 - 6.3-37.7 QB ALA 89 - HG3 GLN 58 far 0 100 0 - 8.0-32.7 HG3 LYS 91 - HG3 GLN 58 far 0 99 0 - 8.0-39.1 HG2 LYS 68 - HG3 GLN 58 far 0 97 0 - 8.7-9.7 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 5 assignments used, quality = 1.00: QG1 VAL 47 + HG3 GLN 58 OK 98 98 100 100 2.7-3.3 5287/2.9=61, 6193/1.8=60...(16) QG2 ILE 35 + HG3 GLN 58 OK 97 97 100 100 3.5-4.1 2148/5285=55...(28) QG2 VAL 47 - HG3 GLN 58 far 0 63 0 - 5.3-5.9 HG3 LYS 68 - HG3 GLN 58 far 0 97 0 - 8.3-9.4 QD2 LEU 73 - HG3 GLN 58 far 0 65 0 - 9.8-12.3 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 2.0-3.5 4743=86, 4742/1.8=72...(32) 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 3 assignments used, quality = 0.98: HA PHE 57 + HG2 GLN 58 OK 98 100 100 98 4.4-5.0 4000/778=88...(6) HA LYS 56 - HG2 GLN 58 far 15 100 15 - 6.0-7.1 HA GLU 33 - HG2 GLN 58 far 0 73 0 - 9.1-9.6 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 = 0.95: QG1 VAL 47 + HB3 GLN 58 OK 95 98 100 97 2.8-3.3 5270/2.9=49, 6193/2.9=47...(11) QG2 VAL 47 - HB3 GLN 58 far 0 63 0 - 4.8-5.5 QG2 ILE 35 - HB3 GLN 58 far 0 97 0 - 5.0-5.6 QD2 LEU 73 - HB3 GLN 58 far 0 65 0 - 8.6-11.4 HG3 LYS 68 - HB3 GLN 58 far 0 97 0 - 9.5-10.3 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 - 9.7-10.5 Violated in 20 structures by 6.53 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 3.5-3.8 5026=70, 3.6/5298=68...(15) Violated in 0 structures by 0.00 A. Peak 5290 from cnoeabs.peaks (9.43, 5.81, 53.90 ppm; 5.93 A): 2 out of 2 assignments used, quality = 1.00: H GLU 49 + HA GLN 58 OK 100 100 100 100 4.5-4.6 3.0/5298=100, 4947=87...(17) H GLU 33 + HA GLN 58 OK 91 96 100 96 6.4-6.8 2451/4946=44...(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 4.6-5.4 4993=98, 4992/1.8=91...(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 5.1-6.0 3.0/5295=96, 723/4985=84...(17) H GLU 33 - HG2 GLN 58 far 5 99 5 - 7.0-7.7 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 4.9-5.6 4992=98, 211/5294=89...(8) Violated in 6 structures by 0.02 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 2.9-3.7 4958=89, 5295/1.8=69...(22) 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 3.3-4.1 4959=90, 5294/1.8=83...(22) 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 4.6-5.0 4946/2.9=91, 5336/265=89...(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 4.5-4.8 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 2.0-2.2 4946=95, 211/5026=45...(21) 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 2.0-3.2 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 2.5-3.6 1.8/5320=76, 5326/1.8=71...(10) HE3 LYS 91 - HA2 GLY 59 far 0 95 0 - 7.6-38.3 HD2 ARG 45 - HA2 GLY 59 far 0 73 0 - 8.3-11.9 HD3 ARG 45 - HA2 GLY 59 far 0 73 0 - 8.3-12.3 HE2 LYS 91 - HA2 GLY 59 far 0 95 0 - 9.1-37.4 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 4 assignments used, quality = 0.99: QB ALA 71 + HA2 GLY 59 OK 99 99 100 100 2.6-3.4 5315/3.0=69, 850/5648=68...(17) QB ALA 72 - HA2 GLY 59 far 0 83 0 - 6.4-6.9 HB2 ARG 45 - HA2 GLY 59 far 0 100 0 - 8.5-12.5 HB3 LEU 87 - HA2 GLY 59 far 0 85 0 - 8.8-32.6 Violated in 0 structures by 0.00 A. Peak 5323 from cnoeabs.peaks (1.32, 4.06, 44.69 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 60 + HA2 GLY 59 OK 92 92 100 100 4.2-4.8 2.9/272=89, 5329/1.8=84...(13) HG2 LYS 91 - HA2 GLY 59 far 0 68 0 - 5.8-35.4 HG3 LYS 91 - HA2 GLY 59 far 0 68 0 - 6.6-36.9 HB VAL 50 - HA2 GLY 59 far 0 100 0 - 7.6-8.1 HG3 ARG 45 - HA2 GLY 59 far 0 99 0 - 8.7-10.7 QB ALA 86 - HA2 GLY 59 far 0 90 0 - 9.5-25.6 Violated in 8 structures by 0.06 A. Peak 5324 from cnoeabs.peaks (0.82, 4.06, 44.69 ppm; 5.58 A): 2 out of 7 assignments used, quality = 1.00: QG1 VAL 47 + HA2 GLY 59 OK 100 100 100 100 4.1-4.9 5317/3.0=94, 202/4873=72...(12) QG2 VAL 47 + HA2 GLY 59 OK 89 89 100 100 5.3-6.3 ~5317=73, 4.3/4873=59...(10) QD2 LEU 73 - HA2 GLY 59 poor 18 90 20 - 5.1-8.3 QD2 LEU 87 - HA2 GLY 59 far 0 83 0 - 6.8-24.6 HG3 LYS 68 - HA2 GLY 59 far 0 81 0 - 7.5-8.4 QG2 ILE 35 - HA2 GLY 59 far 0 100 0 - 8.1-8.8 QD2 LEU 85 - HA2 GLY 59 far 0 95 0 - 9.7-23.5 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 2.7-3.9 5596/1.8=76, 1.8/5326=70...(12) Violated in 1 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 3.5-4.8 1.8/5325=80, 5321/1.8=79...(11) HE3 LYS 91 - HA3 GLY 59 far 0 95 0 - 6.1-38.7 HD2 ARG 45 - HA3 GLY 59 far 0 73 0 - 7.4-12.1 HE2 LYS 91 - HA3 GLY 59 far 0 95 0 - 7.5-37.8 HD3 ARG 45 - HA3 GLY 59 far 0 73 0 - 7.7-12.2 Violated in 6 structures by 0.11 A. Peak 5327 from cnoeabs.peaks (1.75, 4.45, 44.69 ppm; 5.21 A): 1 out of 4 assignments used, quality = 0.75: QB ALA 74 + HA3 GLY 59 OK 75 83 100 91 4.7-5.2 4213/6045=64...(5) HB3 MET 48 - HA3 GLY 59 far 0 100 0 - 6.2-8.2 QE MET 11 - HA3 GLY 59 far 0 95 0 - 7.3-18.7 HB2 LEU 73 - HA3 GLY 59 far 0 100 0 - 8.4-9.8 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 4 assignments used, quality = 0.95: QB ALA 71 + HA3 GLY 59 OK 95 95 100 100 3.9-4.6 5322/1.8=81, 5315/3.0=70...(18) QB ALA 72 - HA3 GLY 59 far 0 93 0 - 7.5-8.3 HB2 ARG 45 - HA3 GLY 59 far 0 100 0 - 8.6-11.9 HB3 LEU 87 - HA3 GLY 59 far 0 71 0 - 9.0-33.5 Violated in 13 structures by 0.10 A. Peak 5329 from cnoeabs.peaks (1.32, 4.45, 44.69 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 60 + HA3 GLY 59 OK 92 92 100 100 3.7-4.0 5363=91, 2.9/273=89...(12) HG2 LYS 91 - HA3 GLY 59 far 3 68 5 - 4.2-35.8 HG3 LYS 91 - HA3 GLY 59 far 3 68 5 - 4.9-37.4 HG3 ARG 45 - HA3 GLY 59 far 0 99 0 - 7.9-10.2 HB VAL 50 - HA3 GLY 59 far 0 100 0 - 8.9-9.5 QB ALA 86 - HA3 GLY 59 far 0 90 0 - 9.6-26.2 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 6 assignments used, quality = 0.99: QG1 VAL 47 + HA3 GLY 59 OK 98 98 100 100 4.0-4.6 5317/3.0=77...(13) QG2 VAL 47 + HA3 GLY 59 OK 63 63 100 100 5.1-5.9 ~5317=77, ~5335=54...(11) QD2 LEU 73 - HA3 GLY 59 poor 13 65 20 - 5.7-9.0 QG2 ILE 35 - HA3 GLY 59 far 0 97 0 - 8.0-8.6 HG3 LYS 68 - HA3 GLY 59 far 0 97 0 - 9.0-10.0 QD2 LEU 85 - HA3 GLY 59 far 0 73 0 - 9.9-24.2 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 3 assignments used, quality = 1.00: H ALA 71 + HA2 GLY 59 OK 100 100 100 100 2.7-3.6 5648=100, 850/5322=59...(17) H ALA 89 - HA2 GLY 59 far 0 87 0 - 6.6-36.9 H MET 11 - HA2 GLY 59 far 0 73 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 5332 from cnoeabs.peaks (8.10, 4.45, 44.69 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.59: H ALA 71 + HA3 GLY 59 OK 59 73 80 100 4.4-5.3 5648/1.8=68, 2.9/5328=64...(14) H ALA 89 - HA3 GLY 59 far 0 100 0 - 6.1-37.6 H MET 11 - HA3 GLY 59 far 0 100 0 - 9.8-19.9 Violated in 20 structures by 0.69 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 4.6-4.7 264/3.0=95, 5334/1.8=74...(14) 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...(13) 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 4.6-5.0 5982=99, 3.0/5351=95...(10) H GLN 58 - HA ALA 60 far 0 97 0 - 8.9-9.1 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 3.3-4.1 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 4.3-4.8 3.0/5363=79, 271/787=75...(12) Violated in 0 structures by 0.00 A. Peak 5344 from cnoeabs.peaks (9.23, 1.31, 23.27 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.95: H MET 48 + QB ALA 60 OK 95 100 95 100 4.1-5.3 4900/2.1=85, 199/5350=78...(10) Violated in 17 structures by 0.47 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 4.2-5.1 5339/787=84, 2.5/5370=72...(12) QE PHE 46 - QB ALA 60 far 0 85 0 - 7.3-8.1 HZ PHE 46 - QB ALA 60 far 0 100 0 - 9.1-10.0 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 2.3-6.7 5.6/5364=61, 2.9/5367=49...(5) QD PHE 46 + QB ALA 60 OK 31 78 100 39 5.5-6.4 ~5359=38 Violated in 1 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 2.6-3.9 5351/2.1=72, 4829=55...(15) Violated in 11 structures by 0.09 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 2.2-2.8 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 6 assignments used, quality = 1.00: QG1 VAL 47 + HA ALA 60 OK 100 100 100 100 3.4-4.0 3.2/5351=56, 202/4900=54...(17) QG2 VAL 47 + HA ALA 60 OK 88 89 100 99 2.6-3.6 3.2/5351=56, 5369/2.1=48...(17) HG3 LYS 68 - HA ALA 60 far 0 81 0 - 7.5-9.7 QD2 LEU 73 - HA ALA 60 far 0 90 0 - 7.6-10.8 QG2 ILE 35 - HA ALA 60 far 0 100 0 - 7.8-8.8 QD2 LEU 87 - HA ALA 60 far 0 83 0 - 8.6-28.1 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 = 0.99: HB3 PHE 46 + HA ALA 60 OK 99 100 100 99 4.5-5.2 195/5982=74, 6194/275=73...(5) HG2 MET 48 + HA ALA 60 OK 53 87 65 93 5.9-7.1 718/4900=75...(4) 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 2.4-3.6 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 4.3-4.5 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 4.4-4.7 4.8=100 HA2 GLY 61 + HA ALA 60 OK 76 76 100 100 4.3-4.6 2.9/275=95, 5377/2.1=63...(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 3.7-4.0 273/787=83, 5329=74...(12) Violated in 0 structures by 0.00 A. Peak 5364 from cnoeabs.peaks (4.35, 1.31, 23.27 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.61: HA ARG 45 + QB ALA 60 OK 61 99 95 65 4.0-5.8 4.7/5367=24, 3.7/2340=24...(4) HA LYS 44 - QB ALA 60 far 0 98 0 - 6.0-8.8 HA MET 11 - QB ALA 60 far 0 63 0 - 8.0-15.7 HA ILE 35 - QB ALA 60 far 0 96 0 - 8.0-9.8 Violated in 15 structures by 0.30 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 4.2-4.8 272/787=82, 1.8/5363=81...(13) HA3 GLY 61 + QB ALA 60 OK 92 92 100 100 3.9-4.7 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 2 assignments used, quality = 1.00: HA ALA 67 + QB ALA 60 OK 100 100 100 100 4.0-4.8 5487/2.1=97, 5353/787=86...(10) HA2 GLY 40 - QB ALA 60 far 0 57 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 5367 from cnoeabs.peaks (2.95, 1.31, 23.27 ppm; 4.08 A): 2 out of 4 assignments used, quality = 0.79: HD3 ARG 45 + QB ALA 60 OK 56 100 75 75 2.7-6.2 4.7/5364=36, 3.0/2340=25...(6) HD2 ARG 45 + QB ALA 60 OK 53 100 70 76 2.4-6.1 4.7/5364=36, 3.0/2340=25...(6) HE2 LYS 91 - QB ALA 60 far 0 93 0 - 5.4-35.2 HE3 LYS 91 - QB ALA 60 far 0 93 0 - 5.9-36.0 Violated in 4 structures by 0.10 A. Peak 5368 from cnoeabs.peaks (1.90, 1.31, 23.27 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.36: HB3 GLN 58 + QB ALA 60 OK 36 100 55 66 5.0-5.8 266/5343=57, 5287/5369=20 HB ILE 35 - QB ALA 60 far 0 78 0 - 5.8-7.8 HB3 MET 11 - QB ALA 60 far 0 100 0 - 7.4-17.7 HB2 MET 11 - QB ALA 60 far 0 100 0 - 7.5-17.8 HG3 PRO 19 - QB ALA 60 far 0 63 0 - 9.7-10.9 Violated in 20 structures by 0.83 A. Peak 5369 from cnoeabs.peaks (0.83, 1.31, 23.27 ppm; 2.66 A): 2 out of 5 assignments used, quality = 0.97: QG2 VAL 47 + QB ALA 60 OK 92 99 100 93 1.7-2.9 4835=48, 3.2/5350=28...(19) QG1 VAL 47 + QB ALA 60 OK 65 95 75 92 2.4-3.7 2.1/4835=29, 3.2/5350=28...(18) QG2 ILE 35 - QB ALA 60 far 0 97 0 - 6.3-8.1 QD2 LEU 87 - QB ALA 60 far 0 98 0 - 6.6-24.3 QD2 LEU 73 - QB ALA 60 far 0 100 0 - 6.6-10.0 Violated in 2 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 4.2-5.5 5354/787=98, ~5355=80...(10) Violated in 0 structures by 0.00 A. Peak 5377 from cnoeabs.peaks (1.32, 4.49, 45.16 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 60 + HA2 GLY 61 OK 92 92 100 100 3.7-4.6 4.9=81, 4013/2.9=80...(11) HG3 ARG 45 - HA2 GLY 61 far 10 99 10 - 4.5-8.1 HG3 LYS 91 - HA2 GLY 61 far 0 68 0 - 7.7-41.2 QB ALA 86 - HA2 GLY 61 far 0 90 0 - 9.1-29.4 HG2 LYS 91 - HA2 GLY 61 far 0 68 0 - 9.3-39.7 Violated in 2 structures by 0.00 A. Peak 5378 from cnoeabs.peaks (1.11, 4.49, 45.16 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 66 + HA2 GLY 61 OK 100 100 100 100 1.9-3.1 5379/1.8=75, 1211=41...(13) QG2 THR 13 - HA2 GLY 61 far 0 96 0 - 9.9-14.3 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 1.9-3.2 5378/1.8=70, 2.1/6095=48...(13) Violated in 0 structures by 0.00 A. Peak 5380 from cnoeabs.peaks (1.35, 4.08, 45.16 ppm; 4.50 A): 1 out of 9 assignments used, quality = 0.73: QB ALA 67 + HA3 GLY 61 OK 73 73 100 100 2.8-5.1 5492/2.9=58, 2.9/5516=58...(17) QB ALA 89 - HA3 GLY 61 far 5 98 5 - 4.2-35.6 HG3 ARG 45 - HA3 GLY 61 far 3 60 5 - 5.4-8.7 HB2 LYS 64 - HA3 GLY 61 far 0 92 0 - 7.9-11.0 HG2 LYS 68 - HA3 GLY 61 far 0 81 0 - 8.0-11.7 HG3 LYS 91 - HA3 GLY 61 far 0 100 0 - 8.2-41.2 HG2 LYS 44 - HA3 GLY 61 far 0 76 0 - 8.4-12.5 QB ALA 86 - HA3 GLY 61 far 0 99 0 - 8.6-29.2 HG2 LYS 91 - HA3 GLY 61 far 0 100 0 - 8.8-39.7 Violated in 4 structures by 0.08 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 3.1-5.1 5396=89, 5394/5378=72...(9) H ALA 69 - HA2 GLY 61 far 0 100 0 - 5.6-8.0 Violated in 3 structures by 0.04 A. Peak 5385 from cnoeabs.peaks (7.36, 4.49, 45.16 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.67: QD TYR 70 + HA2 GLY 61 OK 67 68 100 98 2.4-4.2 4696/5378=60, ~5387=58...(9) QE PHE 46 - HA2 GLY 61 far 0 95 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 5386 from cnoeabs.peaks (7.52, 4.08, 45.16 ppm; 4.53 A): 2 out of 3 assignments used, quality = 1.00: H ASN 63 + HA3 GLY 61 OK 100 100 100 100 3.0-5.2 5396/1.8=85...(8) HE22 GLN 55 + HA3 GLY 54 OK 23 87 50 54 4.3-6.1 490/3.6=53 H ALA 69 - HA3 GLY 61 far 0 100 0 - 5.5-8.0 Violated in 2 structures by 0.01 A. Peak 5387 from cnoeabs.peaks (6.78, 4.08, 45.16 ppm; 5.35 A): 1 out of 3 assignments used, quality = 0.76: QE TYR 70 + HA3 GLY 61 OK 76 76 100 100 2.1-4.4 5472/5379=85...(9) HE21 GLN 55 - HA3 GLY 54 far 12 82 15 - 5.2-7.2 HD22 ASN 63 - HA3 GLY 61 far 9 93 10 - 6.0-8.1 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 = 0.76: QG1 VAL 66 + HB3 SER 62 OK 76 87 100 87 3.4-5.5 5394/4.3=70, 5388/3.9=57 QG2 THR 38 - HB3 SER 62 far 4 85 5 - 4.9-11.9 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 4 assignments used, quality = 0.65: HB3 LYS 44 + HB2 SER 62 OK 65 96 80 85 4.2-11.2 6081/3.0=65, 702/4794=55 HB2 ARG 45 - HB2 SER 62 far 8 83 10 - 4.6-10.0 HG2 GLU 37 - HB2 SER 62 far 0 65 0 - 9.2-13.1 HD3 LYS 64 - HB2 SER 62 far 0 100 0 - 9.4-12.5 Violated in 10 structures by 0.67 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 1.9-4.7 5470/3.5=86, 6093/1.8=81...(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 2.0-3.3 4630=70, 5403/2.9=58...(8) HE ARG 45 - HA ASN 63 far 0 76 0 - 7.3-12.1 HD2 HIS 10 - HA ASN 63 far 0 78 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 5407 from cnoeabs.peaks (7.34, 4.62, 51.74 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 46 + HA ASN 63 OK 97 100 100 97 2.0-3.9 2.2/5406=64, 4631=62...(9) HZ PHE 46 + HA ASN 63 OK 64 83 85 92 3.6-5.0 2.2/4631=53, 3.8/5406=44...(8) QD TYR 70 - HA ASN 63 far 0 97 0 - 7.8-8.9 Violated in 1 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 = 0.99: QE PHE 46 + HB2 ASN 63 OK 93 99 95 100 2.9-6.4 4631/3.0=78, ~5406=57...(9) HZ PHE 46 + HB2 ASN 63 OK 80 92 90 97 4.5-8.0 4632/3.0=67, ~4631=52...(6) QD TYR 70 - HB2 ASN 63 far 0 100 0 - 6.3-9.7 Violated in 1 structures by 0.05 A. Peak 5409 from cnoeabs.peaks (7.33, 2.86, 40.65 ppm; 5.04 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 46 + HB3 ASN 63 OK 93 99 95 100 3.7-6.1 4631/3.0=77, ~5406=56...(9) HZ PHE 46 + HB3 ASN 63 OK 49 92 55 96 4.7-7.4 4632/3.0=66, ~4631=51...(6) QD TYR 70 - HB3 ASN 63 far 0 100 0 - 7.2-9.5 Violated in 6 structures by 0.12 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 2.4-4.7 5411/1.8=75, 5452/3.0=54...(12) Violated in 1 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 2.6-4.9 5410/1.8=82, 5452/3.0=59...(11) Violated in 3 structures by 0.01 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 2.7-4.3 5443/2822=64...(16) HE ARG 45 - HA LYS 64 far 0 63 0 - 9.2-13.3 HD2 HIS 10 - HA LYS 64 far 0 89 0 - 9.8-17.6 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 = 0.98: HA ASN 63 + HA LYS 64 OK 98 99 100 98 4.3-4.3 5406/5415=68...(6) HA GLU 33 - HA LYS 64 far 0 100 0 - 8.2-10.2 HA THR 38 - HA LYS 64 far 0 90 0 - 9.4-11.1 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 3.8-5.1 4675=79, 4677/4.1=60...(12) HD3 LYS 68 + HA LYS 64 OK 69 100 85 81 4.6-6.1 835/1051=61...(5) HD2 LYS 68 - HA LYS 64 far 15 100 15 - 5.5-6.9 HG13 ILE 35 - HA LYS 64 far 0 99 0 - 8.0-10.6 Violated in 2 structures by 0.00 A. Peak 5423 from cnoeabs.peaks (1.06, 3.28, 60.43 ppm; 5.65 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + HA LYS 64 OK 99 100 100 100 5.1-6.4 2.1/4675=89...(6) QG2 VAL 66 + HA LYS 64 OK 73 73 100 100 5.5-6.1 5453/3.6=83, 4.3/4170=80...(5) QG2 THR 38 - HA LYS 64 far 0 93 0 - 6.9-10.6 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 4 assignments used, quality = 1.00: QE MET 48 + HA LYS 64 OK 100 100 100 100 3.5-5.1 4885=99, 4869/2822=66...(17) HB VAL 47 - HA LYS 64 far 0 100 0 - 7.5-8.3 HB2 GLU 33 - HA LYS 64 far 0 90 0 - 9.7-11.7 HB VAL 20 - HA LYS 64 far 0 97 0 - 9.7-11.3 Violated in 14 structures by 0.27 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 3.0-4.1 4881=91, 5505/4172=84...(12) HG2 MET 11 - HA LYS 64 far 0 65 0 - 9.1-15.9 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 2.3-4.4 2.4/5415=45...(7) HG2 MET 48 + HA LYS 64 OK 75 76 100 98 2.9-4.1 3.3/4885=54, 1.8/5426=46...(13) 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 4.8-4.8 3.6/1041=78...(15) HB2 SER 36 - HA LYS 64 far 0 97 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 5430 from cnoeabs.peaks (1.93, 1.36, 32.26 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.80: QE MET 48 + HB2 LYS 64 OK 80 100 80 100 3.3-5.7 4869/3.0=83, 5431/1.8=78...(16) HB VAL 20 - HB2 LYS 64 far 0 100 0 - 9.0-12.2 HB VAL 47 - HB2 LYS 64 far 0 100 0 - 9.2-10.8 Violated in 13 structures by 0.38 A. Peak 5431 from cnoeabs.peaks (1.92, 1.44, 32.26 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.59: QE MET 48 + HB3 LYS 64 OK 59 98 60 100 3.1-6.1 4869/3.0=75, 4870/3.0=67...(17) HB VAL 47 - HB3 ARG 45 far 0 58 0 - 6.9-8.6 HB VAL 20 - HB3 LYS 64 far 0 90 0 - 9.0-11.4 HB2 MET 11 - HB3 LYS 64 far 0 63 0 - 9.0-16.9 HB VAL 47 - HB3 LYS 64 far 0 98 0 - 9.6-11.1 QE MET 48 - HB3 ARG 45 far 0 58 0 - 10.0-12.1 Violated in 13 structures by 0.73 A. Peak 5432 from cnoeabs.peaks (2.55, 0.58, 26.14 ppm; 5.52 A): 2 out of 2 assignments used, quality = 0.92: HG2 MET 48 + HG2 LYS 64 OK 83 87 95 100 3.2-6.5 3.3/4870=89, ~4869=72...(16) HB3 PHE 46 + HG2 LYS 64 OK 55 100 55 100 4.9-7.4 6085/1.8=85, 2.4/5441=76...(11) Violated in 4 structures by 0.04 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 2.0-5.7 4870=99, 4869/1.8=99...(18) HB VAL 47 - HG2 LYS 64 far 0 100 0 - 8.5-10.6 HB2 GLU 33 - HG2 LYS 64 far 0 90 0 - 8.6-11.9 HB VAL 20 - HG2 LYS 64 far 0 97 0 - 9.7-12.5 Violated in 10 structures by 0.23 A. Peak 5434 from cnoeabs.peaks (1.22, 0.58, 26.14 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 34 + HG2 LYS 64 OK 100 100 100 100 3.2-5.7 4677/1.8=97...(11) HD3 LYS 68 + HG2 LYS 64 OK 28 97 50 58 3.2-6.9 5552/4870=36...(4) HD2 LYS 68 - HG2 LYS 64 poor 18 98 40 45 3.7-7.2 5552/4870=36...(4) HG13 ILE 35 - HG2 LYS 64 far 0 95 0 - 9.0-12.9 Violated in 4 structures by 0.02 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 3.2-5.8 6085=88, 2.4/5443=84...(12) HB2 PHE 46 + HG3 LYS 64 OK 73 73 100 100 3.1-4.6 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 4 assignments used, quality = 0.95: QE MET 48 + HD2 LYS 64 OK 95 100 95 100 2.0-5.0 4864=78, 5439/1.8=77...(15) HB VAL 47 - HD2 LYS 64 far 0 100 0 - 8.0-10.5 HB2 GLU 33 - HD2 LYS 64 far 0 90 0 - 8.2-11.3 HB VAL 20 - HD2 LYS 64 far 0 97 0 - 9.3-13.1 Violated in 5 structures by 0.13 A. Peak 5439 from cnoeabs.peaks (1.92, 1.52, 29.20 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.98: QE MET 48 + HD3 LYS 64 OK 98 98 100 100 3.1-4.8 4864/1.8=74, 4869/2.9=70...(16) HB VAL 47 - HD3 LYS 64 far 0 98 0 - 7.6-11.3 HB2 GLU 33 - HD3 LYS 64 far 0 81 0 - 8.5-10.8 HB VAL 20 - HD3 LYS 64 far 0 90 0 - 9.1-13.3 Violated in 8 structures by 0.15 A. Peak 5440 from cnoeabs.peaks (7.32, 0.58, 26.14 ppm; 5.82 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 46 + HG2 LYS 64 OK 85 85 100 100 2.6-6.5 2.2/5441=85, 5444/2.9=78...(16) HZ PHE 46 + HG2 LYS 64 OK 69 100 70 99 4.8-8.7 3.8/5441=69, ~5444=61...(9) QD TYR 70 - HG2 LYS 64 far 0 99 0 - 9.5-11.4 Violated in 1 structures by 0.03 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 2.2-5.1 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; 5.44 A): 1 out of 2 assignments used, quality = 0.48: HZ PHE 46 + HG3 LYS 64 OK 48 89 55 99 4.3-7.2 3.8/5443=72, ~5444=53...(10) QD TYR 70 - HG3 LYS 64 far 0 65 0 - 9.0-10.4 Violated in 11 structures by 0.64 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 2.3-3.8 4735=90, 4690/4677=65...(20) Violated in 0 structures by 0.00 A. Peak 5444 from cnoeabs.peaks (7.33, 1.46, 29.20 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.79: QE PHE 46 + HD2 LYS 64 OK 79 99 80 100 2.7-6.7 5446/1.8=55, 2.2/5445=55...(18) HZ PHE 46 - HD2 LYS 64 far 5 92 5 - 4.9-9.0 QD TYR 70 - HD2 LYS 64 far 0 100 0 - 9.5-12.3 Violated in 10 structures by 0.42 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 2.9-5.7 2.2/5444=95, 4735/2.9=91...(17) Violated in 0 structures by 0.00 A. Peak 5446 from cnoeabs.peaks (7.34, 1.52, 29.20 ppm; 5.46 A): 2 out of 3 assignments used, quality = 0.92: QE PHE 46 + HD3 LYS 64 OK 90 100 90 100 2.4-6.9 5444/1.8=89, 2.2/5447=66...(18) HZ PHE 46 + HD3 LYS 64 OK 24 83 30 97 4.6-9.0 ~5444=66, 3.8/5447=54...(8) QD TYR 70 - HD3 LYS 64 far 0 97 0 - 9.8-11.9 Violated in 9 structures by 0.18 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 2.0-6.3 5443/2.9=90, 5441/2.9=80...(19) Violated in 1 structures by 0.01 A. Peak 5448 from cnoeabs.peaks (7.34, 2.74, 41.78 ppm; 3.72 A): 3 out of 7 assignments used, quality = 0.79: QE PHE 46 + HE3 LYS 64 OK 54 100 60 91 2.2-6.4 5444/3.0=33, 5446/3.0=23...(15) QE PHE 46 + HE3 LYS 44 OK 39 60 70 94 2.0-9.7 2.2/4640=47, ~4643=26...(13) QE PHE 46 + HE2 LYS 64 OK 23 100 25 92 3.4-6.7 5444/3.0=33...(15) HZ PHE 46 - HE3 LYS 44 poor 19 34 65 88 2.0-11.7 4640=35, 4643/3.0=29...(10) HZ PHE 46 - HE3 LYS 64 far 3 68 5 - 4.3-8.7 HZ PHE 46 - HE2 LYS 64 far 0 68 0 - 5.6-9.1 QD TYR 70 - HE2 LYS 64 far 0 90 0 - 9.6-13.2 Violated in 2 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 = 0.93: QD PHE 46 + HE3 LYS 64 OK 74 99 75 99 2.4-6.2 5443/3.8=51, 5441/3.8=41...(14) QD PHE 46 + HE2 LYS 64 OK 64 99 65 99 3.4-6.1 5443/3.8=51...(14) QD PHE 46 + HE3 LYS 44 OK 26 58 55 82 3.9-8.3 3.8/4640=53, 2.2/5448=26...(5) HE ARG 45 - HE3 LYS 44 far 0 31 0 - 6.3-12.9 Violated in 0 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 99 100 100 100 3.6-4.8 2.1/5456=70...(13) QG1 VAL 20 + HA LYS 65 OK 59 85 80 87 4.4-6.2 4397/4179=37...(9) HG3 LYS 64 - HA LYS 65 far 12 81 15 - 4.2-6.5 QD1 LEU 12 - HA LYS 65 far 0 85 0 - 8.4-12.1 Violated in 0 structures by 0.00 A. Peak 5456 from cnoeabs.peaks (0.77, 3.74, 59.94 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.57: QG1 VAL 20 + HA LYS 65 OK 57 73 85 92 4.4-6.2 2.1/5455=51...(10) QD1 LEU 73 - HA LYS 65 far 0 99 0 - 8.2-11.5 QD1 LEU 12 - HA LYS 65 far 0 73 0 - 8.4-12.1 Violated in 17 structures by 0.42 A. Peak 5457 from cnoeabs.peaks (1.97, 3.74, 59.94 ppm; 5.13 A): 2 out of 4 assignments used, quality = 0.84: HE3 LYS 68 + HA LYS 65 OK 78 78 100 100 3.8-5.7 1.8/5559=64, 4.9/4177=60...(11) HB VAL 20 + HA LYS 65 OK 28 65 45 95 5.6-7.1 2.1/5456=82, 2.1/5455=54...(5) HG2 PRO 19 - HA LYS 65 far 0 100 0 - 7.3-10.0 HB2 PRO 19 - HA LYS 65 far 0 92 0 - 9.3-10.6 Violated in 2 structures by 0.02 A. Peak 5458 from cnoeabs.peaks (1.76, 3.61, 65.20 ppm; 4.28 A): 3 out of 6 assignments used, quality = 0.98: QE MET 11 + HA VAL 66 OK 81 99 85 97 2.6-11.8 4241=85, 4244/3.2=64 HB3 LYS 65 + HA VAL 66 OK 66 71 95 99 3.7-5.5 303/3.0=57, ~302=54...(13) HB2 LYS 65 + HA VAL 66 OK 64 65 100 98 4.0-5.0 302/3.0=55, ~303=52...(11) HB3 MET 48 - HA VAL 66 far 0 98 0 - 7.2-9.2 HB2 LEU 73 - HA VAL 66 far 0 99 0 - 8.8-10.8 QB ALA 74 - HA VAL 66 far 0 92 0 - 9.4-10.6 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 4.7-6.0 5582/4183=97...(5) QD1 LEU 12 - HA VAL 66 far 4 83 5 - 6.0-10.1 QG1 VAL 20 - HA VAL 66 far 0 83 0 - 6.8-8.1 HG3 LYS 64 - HA VAL 66 far 0 83 0 - 7.7-9.2 QG1 VAL 50 - HA VAL 66 far 0 60 0 - 9.4-10.0 Violated in 4 structures by 0.05 A. Peak 5461 from cnoeabs.peaks (3.77, 1.04, 22.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.71: HA ALA 67 + QG2 VAL 66 OK 71 71 100 100 5.3-5.4 2.1/5507=91, 2.9/4042=87...(13) HD3 PRO 19 - QG2 VAL 66 far 0 90 0 - 7.0-8.7 Violated in 20 structures by 0.18 A. Peak 5462 from cnoeabs.peaks (4.09, 1.04, 22.54 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.96: HA3 GLY 61 + QG2 VAL 66 OK 96 96 100 100 3.5-5.1 5379/2.1=88, 6095/2.1=77...(11) HA2 GLY 59 - QG2 VAL 66 far 0 63 0 - 8.4-8.9 HA LYS 91 - QG2 VAL 66 far 0 92 0 - 8.4-33.4 Violated in 3 structures by 0.07 A. Peak 5464 from cnoeabs.peaks (1.75, 1.04, 22.54 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.90: HB3 LYS 65 + QG2 VAL 66 OK 76 93 95 86 3.2-4.7 303/824=65, 814/5453=45...(6) QE MET 11 + QG2 VAL 66 OK 59 85 80 87 1.9-10.4 4244=57, 4241/3000=38...(4) HB3 MET 48 - QG2 VAL 66 far 0 100 0 - 7.7-9.2 HB2 LEU 73 - QG2 VAL 66 far 0 100 0 - 9.5-11.2 QB ALA 74 - QG2 VAL 66 far 0 68 0 - 9.7-10.6 Violated in 3 structures by 0.00 A. Peak 5465 from cnoeabs.peaks (1.37, 1.04, 22.54 ppm; 3.78 A): 1 out of 9 assignments used, quality = 0.84: QB ALA 69 + QG2 VAL 66 OK 84 89 100 95 4.1-4.4 4184/3000=57...(9) QB ALA 67 - QG2 VAL 66 far 10 100 10 - 4.7-4.9 QB ALA 89 - QG2 VAL 66 far 0 96 0 - 5.8-30.2 HB2 LYS 64 - QG2 VAL 66 far 0 99 0 - 6.2-6.9 HB3 LEU 12 - QG2 VAL 66 far 0 99 0 - 7.4-11.3 HG2 LYS 44 - QG2 VAL 66 far 0 100 0 - 7.5-13.5 HG2 LYS 68 - QG2 VAL 66 far 0 100 0 - 7.6-8.7 QB ALA 86 - QG2 VAL 66 far 0 65 0 - 8.4-24.8 HG3 LYS 91 - QG2 VAL 66 far 0 89 0 - 9.9-34.9 Violated in 20 structures by 0.43 A. Peak 5466 from cnoeabs.peaks (1.54, 1.04, 22.54 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 44 - QG2 VAL 66 far 0 100 0 - 6.1-11.4 HD3 LYS 64 - QG2 VAL 66 far 0 92 0 - 7.5-8.9 QB ALA 71 - QG2 VAL 66 far 0 85 0 - 7.8-8.1 HB3 LEU 87 - QG2 VAL 66 far 0 99 0 - 8.4-30.4 Violated in 20 structures by 1.91 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 4.1-4.3 5453=93, 300/824=92...(9) H LEU 12 - QG2 VAL 66 far 0 97 0 - 5.7-9.6 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 1.9-3.9 5395=95, 5392/2.1=79...(14) H ALA 69 - QG2 VAL 66 far 0 96 0 - 5.1-5.3 Violated in 1 structures by 0.01 A. Peak 5469 from cnoeabs.peaks (7.33, 1.04, 22.54 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 70 + QG2 VAL 66 OK 100 100 100 100 4.5-5.0 4696/2.1=98, 4697=97...(16) QE PHE 46 - QG2 VAL 66 far 0 95 0 - 5.8-7.2 HZ PHE 46 - QG2 VAL 66 far 0 97 0 - 7.5-8.7 Violated in 14 structures by 0.09 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 1.9-3.9 5401=99, 1.7/5399=68...(9) Violated in 2 structures by 0.04 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 1.9-2.6 4696=97, 2.2/5472=70...(15) QD TYR 70 - QG2 THR 13 far 0 79 0 - 6.7-12.1 QE PHE 46 - QG1 VAL 66 far 0 85 0 - 7.2-7.9 HZ PHE 46 - QG1 VAL 66 far 0 100 0 - 8.9-9.8 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 1.8-2.1 4687=93, 2.2/4696=55...(14) HD22 ASN 63 - QG1 VAL 66 far 0 71 0 - 4.5-6.4 QE TYR 70 - QG2 THR 13 far 0 73 0 - 7.1-11.2 QD TYR 32 - QG1 VAL 66 far 0 60 0 - 8.5-9.2 QD TYR 32 - QG2 THR 13 far 0 41 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 5473 from cnoeabs.peaks (7.34, 1.84, 31.97 ppm; 4.17 A): 4 out of 10 assignments used, quality = 1.00: QD TYR 70 + HB VAL 66 OK 97 97 100 100 3.7-4.4 4696/2.1=89, 4697/2.1=66...(13) QE PHE 46 + HB3 GLU 37 OK 76 78 100 98 2.8-5.0 4689/4680=57...(14) QE PHE 46 + HB2 GLU 37 OK 55 59 100 93 3.1-5.0 2.2/4633=34, ~4742=34...(13) QE PHE 46 + HB2 LYS 44 OK 33 38 90 96 2.1-8.1 4796/1.8=33, 4638/2.9=32...(13) HZ PHE 46 - HB3 GLU 37 far 9 58 15 - 4.3-6.5 HZ PHE 46 - HB2 LYS 44 poor 7 26 25 - 3.5-9.9 HZ PHE 46 - HB2 GLU 37 far 4 42 10 - 4.2-7.0 QE PHE 46 - HB VAL 66 far 0 100 0 - 6.7-7.6 HZ PHE 46 - HB VAL 66 far 0 83 0 - 8.4-9.4 QD TYR 70 - HB2 LYS 44 far 0 35 0 - 9.7-13.7 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 8 assignments used, quality = 0.92: QD PHE 46 + HB3 GLU 37 OK 76 76 100 99 2.1-4.5 4690/4680=72...(13) QD PHE 46 + HB2 GLU 37 OK 56 58 100 98 2.3-4.8 4742/3.0=62, 4633=50...(12) QD PHE 46 + HB2 LYS 44 OK 29 37 90 87 2.4-7.5 4633=37, ~4796=27...(9) QD PHE 46 - HB VAL 66 far 15 99 15 - 5.3-6.1 HD2 HIS 10 - HB VAL 66 far 0 89 0 - 6.1-13.8 HE ARG 45 - HB VAL 66 far 0 63 0 - 6.9-12.3 HE ARG 45 - HB3 GLU 37 far 0 42 0 - 8.1-11.0 HE ARG 45 - HB2 GLU 37 far 0 30 0 - 8.6-11.6 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 = 0.96: HD22 ASN 63 + HB VAL 66 OK 84 93 90 100 4.0-6.0 5401/2.1=92, ~5399=73...(7) QE TYR 70 + HB VAL 66 OK 76 76 100 100 3.8-4.7 5472/2.1=92, ~4696=71...(11) HD22 ASN 63 - HB2 LYS 44 far 0 32 0 - 5.9-14.9 QE TYR 70 - HB2 LYS 44 far 0 24 0 - 9.3-13.9 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 2.0-2.9 5392=100, 5394/2.1=68...(12) H ASN 63 - HB2 LYS 44 far 0 38 0 - 4.7-11.3 H ALA 69 - HB VAL 66 far 0 100 0 - 5.2-5.4 H ASN 63 - HB3 GLU 37 far 0 78 0 - 7.7-9.9 H ASN 63 - HB2 GLU 37 far 0 59 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 5482 from cnoeabs.peaks (7.54, 1.12, 21.65 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.96: H ASN 63 + QG1 VAL 66 OK 89 89 100 100 3.4-3.8 5394=89, 5392/2.1=67...(15) H ALA 69 + QG1 VAL 66 OK 63 87 75 97 4.2-4.6 1055/3013=44...(10) H ALA 69 - QG2 THR 13 far 0 64 0 - 7.3-12.7 H SER 36 - QG1 VAL 66 far 0 76 0 - 9.9-11.2 Violated in 1 structures by 0.00 A. Peak 5485 from cnoeabs.peaks (7.33, 3.80, 55.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: QD TYR 70 + HA ALA 67 OK 100 100 100 100 2.2-3.7 4691=93, 2.5/4188=63...(16) QE PHE 46 - HA ALA 67 far 0 99 0 - 7.9-9.0 HZ PHE 46 - HA ALA 67 far 0 92 0 - 9.8-11.1 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 4.3-5.6 2.2/5485=99...(12) QD TYR 32 - HA ALA 67 far 0 73 0 - 7.3-8.1 Violated in 1 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 2.4-3.6 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 3.4-4.4 2.4/4821=80, 2.4/6084=75...(12) HD2 HIS 10 - QB ALA 67 far 0 97 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 5489 from cnoeabs.peaks (7.34, 1.37, 18.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: QD TYR 70 + QB ALA 67 OK 97 97 100 100 3.8-4.9 5485/2.1=92, ~4188=59...(17) QE PHE 46 + QB ALA 67 OK 73 100 75 97 5.1-6.1 2.2/5488=75, 4.4/4821=55...(6) HZ PHE 46 - QB ALA 67 far 0 83 0 - 6.5-7.7 H ALA 75 - QB ALA 67 far 0 83 0 - 9.8-10.4 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 2.5-3.7 5371/2.1=91, 5375=81...(17) 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 2.3-3.1 5371=99, 275/6046=56...(17) 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 1.9-2.7 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 3.6-4.2 4844/2.1=90, 4872=83...(12) 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 2.1-3.6 6046=90, 5487/2.1=50...(16) Violated in 1 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 2.9-4.9 2.9/5490=66...(15) Violated in 1 structures by 0.02 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 5.0-6.1 4.8/6046=72...(8) HA2 GLY 61 + QB ALA 67 OK 73 73 100 100 3.2-5.0 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 3.7-4.3 3.0/4844=97, 4.0/5505=83...(13) 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 2.3-3.0 199/4844=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 2.1-2.7 1.8/5505=62, 4855=40...(17) HB3 PHE 46 + QB ALA 67 OK 88 93 100 94 2.0-3.1 1.8/4821=45, 6084=38...(12) HB2 TYR 32 - QB ALA 67 far 0 76 0 - 7.4-8.5 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 = 1.00: HG3 MET 48 + QB ALA 67 OK 100 100 100 100 1.9-2.1 4860=74, 719/4844=44...(19) HG2 MET 11 - QB ALA 67 far 0 65 0 - 6.3-13.9 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 8 assignments used, quality = 0.97: HB3 MET 48 + QB ALA 67 OK 91 92 100 99 2.5-4.0 3.0/5505=60, 717/4844=54...(19) HB2 MET 48 + QB ALA 67 OK 65 65 100 99 2.3-4.2 3.0/5505=60, 4.0/4844=47...(18) HG3 GLU 37 - QB ALA 67 far 0 81 0 - 5.8-8.4 HB2 LYS 65 - QB ALA 67 far 0 81 0 - 5.8-6.1 QE MET 11 - QB ALA 67 far 0 100 0 - 6.0-13.4 HB2 LYS 91 - QB ALA 67 far 0 68 0 - 7.3-32.7 QB ALA 74 - QB ALA 67 far 0 98 0 - 7.4-8.2 HB2 LEU 73 - QB ALA 67 far 0 95 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 5507 from cnoeabs.peaks (1.04, 1.37, 18.31 ppm; 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=70...(19) QD2 LEU 34 - QB ALA 67 far 0 90 0 - 5.4-6.2 Violated in 20 structures by 0.42 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 98 3.7-4.3 3.2/5503=68, 4.3/4844=59...(9) QG1 VAL 47 + QB ALA 67 OK 94 95 100 99 3.6-4.3 201/4844=80, 3.2/5503=68...(13) QG2 ILE 35 - QB ALA 67 far 0 97 0 - 6.6-7.5 QD2 LEU 73 - QB ALA 67 far 0 100 0 - 6.8-8.9 QD2 LEU 87 - QB ALA 67 far 0 98 0 - 8.5-23.1 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 4.3-5.4 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...(14) Violated in 0 structures by 0.00 A. Peak 5510 from cnoeabs.peaks (1.82, 3.80, 55.50 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.88: HB VAL 66 + HA ALA 67 OK 78 78 100 100 4.0-4.2 2.1/5511=93, 5534/3.6=74...(16) HB2 MET 48 + HA ALA 67 OK 43 65 65 100 4.0-6.4 ~5505=63, 4.0/5494=55...(18) HB2 LYS 91 - HA ALA 67 far 0 63 0 - 8.1-37.5 HB2 GLU 37 - HA ALA 67 far 0 100 0 - 8.5-11.0 HB2 LYS 44 - HA ALA 67 far 0 99 0 - 8.5-12.9 HB2 GLU 49 - HA ALA 67 far 0 71 0 - 9.5-10.2 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 3.3-3.9 4043/2.9=73...(20) HG12 ILE 35 - HA ALA 67 far 0 76 0 - 7.6-9.9 QG2 THR 13 - HA ALA 67 far 0 89 0 - 9.5-14.7 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 2.6-3.4 4604=99, 2.2/4615=63...(23) QE TYR 70 - HA LYS 68 far 0 83 0 - 8.2-8.8 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 3.6-4.3 4615=100, 2.2/5518=80...(19) 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 4.6-4.9 315/831=99, 1054/320=88...(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 4.2-4.8 4611/2.9=95, 4604/3.0=90...(33) QE TYR 70 - HB2 LYS 68 far 0 98 0 - 8.4-9.0 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 4.5-5.7 4630/3.0=94, 2.2/5521=91...(22) 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 2.9-3.9 5527/2.9=95, 5525/2.9=92...(33) QE TYR 70 - HB3 LYS 68 far 0 100 0 - 9.0-9.7 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 2.9-4.3 4615/3.0=90, 5526/2.9=75...(25) 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 1.9-3.7 4611/1.8=90...(31) QE TYR 70 - HG2 LYS 68 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 5526 from cnoeabs.peaks (6.66, 1.37, 25.66 ppm; 5.49 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HG2 LYS 68 OK 100 100 100 100 3.1-5.4 2.2/5525=92, ~4611=84...(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 2 assignments used, quality = 0.87: QD TYR 32 + HG3 LYS 68 OK 87 87 100 100 1.9-3.7 4611=83, 5525/1.8=67...(33) QE TYR 70 - HG3 LYS 68 far 0 100 0 - 9.7-10.7 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 3.8-5.4 2.2/4611=93, ~5525=64...(20) Violated in 11 structures by 0.10 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 3.7-4.2 4611/3.0=79, 5567/3.0=71...(44) QD TYR 32 + HD3 LYS 68 OK 94 94 100 100 4.4-4.9 4611/3.0=79, 5567/3.0=71...(44) Violated in 0 structures by 0.00 A. Peak 5530 from cnoeabs.peaks (6.66, 1.23, 28.78 ppm; 5.66 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 32 + HD2 LYS 68 OK 100 100 100 100 5.1-5.9 5570/3.0=81, 5526/3.0=74...(25) QE TYR 32 + HD3 LYS 68 OK 100 100 100 100 5.3-6.4 5570/3.0=81, 5526/3.0=74...(25) 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 3.5-4.4 1.8/4880=93, 4882=93...(23) HG2 MET 11 - HA LYS 68 far 0 90 0 - 7.5-14.7 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 3.3-3.9 4886=97, 4865/3.9=73...(24) HB VAL 20 - HA LYS 68 far 0 90 0 - 6.4-7.3 HG3 GLU 49 - HA LYS 68 far 0 100 0 - 7.6-8.5 HB2 MET 11 - HA LYS 68 far 0 63 0 - 8.0-16.1 HB2 GLU 33 - HA LYS 68 far 0 81 0 - 8.1-9.7 HB VAL 47 - HA LYS 68 far 0 98 0 - 8.5-9.0 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 2.0-3.1 4877=69, 1.8/4878=63...(24) QB ALA 74 - HA LYS 68 far 0 83 0 - 7.2-8.1 HB3 LYS 65 - HA LYS 68 far 0 83 0 - 7.4-7.8 QE MET 11 - HA LYS 68 far 0 95 0 - 7.6-14.5 HB2 LEU 73 - HA LYS 68 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 5541 from cnoeabs.peaks (0.73, 3.54, 60.08 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: QG2 VAL 20 + HA LYS 68 OK 100 100 100 100 3.5-4.2 4402/3.0=75, 5542/3.0=66...(20) QG1 VAL 20 + HA LYS 68 OK 37 93 40 100 5.1-5.6 4397/3.0=54, 2.1/4403=52...(16) HG3 LYS 64 - HA LYS 68 far 0 68 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 5543 from cnoeabs.peaks (0.73, 1.60, 32.10 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 20 + HB2 LYS 68 OK 100 100 100 100 2.7-3.8 4402/1.8=79, 5581/320=52...(18) QG1 VAL 20 + HB2 LYS 68 OK 83 93 90 99 3.8-5.0 4397/1.8=50, ~4402=49...(16) HG3 LYS 64 - HB2 LYS 68 far 7 68 10 - 4.1-7.3 QD1 LEU 12 - HB2 LYS 68 far 0 93 0 - 9.1-12.5 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 2.6-3.8 4894=98, 5537/831=81...(39) HB2 TYR 32 - HB2 LYS 68 far 9 87 10 - 5.7-7.2 HB3 PHE 46 - HB2 LYS 68 far 0 85 0 - 6.4-7.9 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 5 assignments used, quality = 0.99: QE MET 48 + HB2 LYS 68 OK 99 99 100 100 3.4-4.3 4865/2.9=83, 4868/2.9=74...(24) HB VAL 20 - HB2 LYS 68 far 0 100 0 - 5.3-6.6 HG2 PRO 19 - HB2 LYS 68 far 0 78 0 - 6.3-8.5 HB VAL 47 - HB2 LYS 68 far 0 99 0 - 9.7-10.6 HB2 GLU 33 - HB2 LYS 68 far 0 100 0 - 9.9-11.4 Violated in 2 structures by 0.01 A. Peak 5546 from cnoeabs.peaks (1.93, 1.29, 32.10 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: QE MET 48 + HB3 LYS 68 OK 100 100 100 100 4.1-4.6 4865/2.9=89, 4868/2.9=81...(26) HB VAL 20 + HB3 LYS 68 OK 94 97 100 97 4.2-5.0 2.1/4397=62, 2.1/4402=58...(9) HB2 GLU 33 - HB3 LYS 68 far 0 90 0 - 9.5-11.3 HB3 GLU 22 - HB3 LYS 68 far 0 90 0 - 9.6-11.5 HG3 GLU 49 - HB3 LYS 68 far 0 100 0 - 9.6-10.9 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 = 1.00: HG2 MET 48 + HB3 LYS 68 OK 98 98 100 100 3.8-4.6 4894/1.8=89, 4857/2.9=80...(36) HB2 TYR 32 + HB3 LYS 68 OK 74 99 75 100 4.9-6.4 4616/2.9=72, ~4611=54...(22) HB3 PHE 46 - HB3 LYS 68 far 0 57 0 - 8.0-9.5 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 1.9-4.0 4857/1.8=78, 3.3/4865=69...(31) HB2 TYR 32 + HG2 LYS 68 OK 96 96 100 100 3.0-5.0 4616/1.8=61, 2.5/5525=58...(23) HB3 PHE 46 - HG2 LYS 68 far 0 71 0 - 7.2-9.4 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 = 0.99: HG2 MET 48 + HG3 LYS 68 OK 98 98 100 100 1.9-3.6 4857=86, 3.3/4868=61...(32) HB2 TYR 32 + HG3 LYS 68 OK 64 99 65 100 3.3-5.4 2.5/4611=68, 4616=58...(22) HB3 PHE 46 - HG3 LYS 68 far 0 57 0 - 6.2-9.0 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 1.9-2.4 4865/1.8=98, 4868=97...(29) HB VAL 20 - HG3 LYS 68 far 0 100 0 - 6.5-7.6 HB2 GLU 33 - HG3 LYS 68 far 0 97 0 - 7.5-8.9 HG2 PRO 19 - HG3 LYS 68 far 0 65 0 - 7.8-10.2 HG3 GLU 49 - HG3 LYS 68 far 0 99 0 - 8.1-10.0 HB VAL 47 - HG3 LYS 68 far 0 100 0 - 8.8-10.0 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...(27) HB VAL 20 - HG2 LYS 68 far 0 97 0 - 5.8-7.7 HB2 GLU 33 - HG2 LYS 68 far 0 90 0 - 7.2-8.9 HG3 GLU 49 - HG2 LYS 68 far 0 100 0 - 8.1-9.5 HB VAL 47 - HG2 LYS 68 far 0 100 0 - 8.7-10.5 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 9 assignments used, quality = 1.00: QE MET 48 + HD3 LYS 68 OK 95 96 100 100 2.3-3.6 4865/3.0=64, 4868/3.0=55...(31) QE MET 48 + HD2 LYS 68 OK 95 96 100 100 2.1-2.7 4865/3.0=64, 4868/3.0=55...(28) HB VAL 20 - HD3 LYS 68 far 0 100 0 - 6.0-6.9 HB VAL 20 - HD2 LYS 68 far 0 100 0 - 6.8-7.8 HB2 GLU 33 - HD2 LYS 68 far 0 100 0 - 7.5-9.2 HG2 PRO 19 - HD3 LYS 68 far 0 89 0 - 8.4-10.4 HB2 GLU 33 - HD3 LYS 68 far 0 100 0 - 8.8-10.6 HG2 PRO 19 - HD2 LYS 68 far 0 89 0 - 8.9-11.4 HG3 GLU 49 - HD2 LYS 68 far 0 90 0 - 9.7-11.3 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 3.5-4.5 4857/3.0=68, 4915/836=56...(35) HG2 MET 48 + HD2 LYS 68 OK 100 100 100 100 4.0-4.2 4857/3.0=68, 4894/3.5=56...(34) HB2 TYR 32 + HD2 LYS 68 OK 96 96 100 100 2.9-4.4 4616/3.0=56, 5562/3.0=43...(30) HB2 TYR 32 + HD3 LYS 68 OK 72 96 75 100 4.5-6.1 4616/3.0=56, 5562/3.0=43...(30) HB3 PHE 46 - HD3 LYS 68 far 0 71 0 - 7.5-8.9 HB3 PHE 46 - HD2 LYS 68 far 0 71 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 5554 from cnoeabs.peaks (2.87, 1.23, 28.78 ppm; 4.85 A): 2 out of 14 assignments used, quality = 1.00: HB3 TYR 32 + HD3 LYS 68 OK 93 93 100 100 4.3-5.4 4620/3.0=62, ~4611=51...(32) HB3 TYR 32 + HD2 LYS 68 OK 93 93 100 100 2.9-3.9 4620/3.0=62, ~4611=51...(32) HE2 LYS 65 - HD3 LYS 68 poor 10 97 35 29 3.3-8.9 5.8/5555=27 HE3 LYS 65 - HD3 LYS 68 poor 8 92 30 28 3.5-8.5 5.8/5555=27 HE2 LYS 65 - HD2 LYS 68 lone 4 97 25 17 4.7-10.6 5.8/5555=15 HE3 LYS 65 - HD2 LYS 68 lone 4 92 25 16 5.1-10.2 5.8/5555=15 HB3 ASN 63 - HD3 LYS 68 far 0 99 0 - 7.3-10.3 HB2 ASN 18 - HD3 LYS 68 far 0 97 0 - 8.2-11.3 HB3 ASN 18 - HD3 LYS 68 far 0 97 0 - 8.6-11.0 HB3 ASN 63 - HD2 LYS 68 far 0 99 0 - 8.8-11.8 HB2 ASN 18 - HD2 LYS 68 far 0 97 0 - 9.1-12.3 HB3 ASN 24 - HD2 LYS 68 far 0 94 0 - 9.6-10.9 HB3 ASN 18 - HD2 LYS 68 far 0 97 0 - 9.6-11.7 HB3 ASN 24 - HD3 LYS 68 far 0 95 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 5555 from cnoeabs.peaks (3.73, 1.23, 28.78 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.98: HA LYS 65 + HD3 LYS 68 OK 96 97 100 99 2.8-3.8 1050/836=56, 4177/3.5=55...(12) HA LYS 65 + HD2 LYS 68 OK 52 97 55 98 4.6-5.5 4177/3.5=55, 4179/3.5=49...(10) Violated in 0 structures by 0.00 A. Peak 5556 from cnoeabs.peaks (3.73, 1.37, 25.66 ppm; 5.17 A): 1 out of 1 assignment used, quality = 1.00: HA LYS 65 + HG2 LYS 68 OK 100 100 100 100 4.6-5.9 4177/2.9=87, 4179/2.9=80...(10) Violated in 14 structures by 0.23 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 2.0-4.1 4620=99, 2.5/5527=95...(23) HE2 LYS 65 - HG3 LYS 68 poor 16 78 20 - 5.6-11.6 HE3 LYS 65 - HG3 LYS 68 poor 14 68 20 - 6.0-10.9 HB3 ASN 63 - HG3 LYS 68 far 0 100 0 - 7.9-11.7 HB2 ASN 18 - HG3 LYS 68 far 0 100 0 - 9.2-12.3 HB3 ASN 24 - HG3 LYS 68 far 0 100 0 - 9.2-11.6 HB3 ASN 18 - HG3 LYS 68 far 0 100 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 5558 from cnoeabs.peaks (0.73, 1.23, 28.78 ppm; 3.73 A): 4 out of 6 assignments used, quality = 1.00: QG2 VAL 20 + HD3 LYS 68 OK 100 100 100 100 3.8-4.4 4402/3.5=51, 4399/3.0=46...(22) QG1 VAL 20 + HD3 LYS 68 OK 55 93 60 99 4.0-4.8 4395/3.0=52, 4397/3.5=36...(21) QG2 VAL 20 + HD2 LYS 68 OK 35 100 35 99 4.4-5.0 4402/3.5=51, 4399/3.0=46...(22) QG1 VAL 20 + HD2 LYS 68 OK 28 93 30 99 4.3-5.2 4395/3.0=52, 4397/3.5=36...(21) HG3 LYS 64 - HD3 LYS 68 far 7 68 10 - 3.8-7.1 HG3 LYS 64 - HD2 LYS 68 far 3 68 5 - 4.5-7.0 Violated in 1 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 4.1-6.7 5560/1.8=86...(9) Violated in 4 structures by 0.10 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 3.8-5.7 5559/1.8=80...(11) 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 = 0.90: HB3 TYR 32 + HE3 LYS 68 OK 90 95 95 100 3.6-5.7 2.5/5567=74, 1.8/5562=56...(15) HB3 ASN 24 - HB2 LEU 23 poor 20 32 100 62 4.1-4.6 594/4.6=55, 3685/3.9=15 HB2 ASN 18 - HE3 LYS 68 far 0 90 0 - 6.1-10.1 HB3 ASN 18 - HE3 LYS 68 far 0 89 0 - 6.7-8.9 HB3 ASN 18 - HB2 LEU 23 far 0 29 0 - 7.0-9.1 HB2 ASN 18 - HB2 LEU 23 far 0 30 0 - 7.2-10.3 HB3 ASN 24 - HE3 LYS 68 far 0 93 0 - 7.6-8.9 HB3 TYR 32 - HB2 LEU 23 far 0 32 0 - 8.4-9.7 HB3 ASN 63 - HE3 LYS 68 far 0 85 0 - 8.8-12.5 HE2 LYS 17 - HB2 LEU 23 far 0 37 0 - 9.0-14.7 HE3 LYS 17 - HB2 LEU 23 far 0 32 0 - 9.6-14.1 Violated in 17 structures by 0.29 A. Peak 5562 from cnoeabs.peaks (2.51, 1.99, 40.80 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.93: HB2 TYR 32 + HE3 LYS 68 OK 90 100 90 100 3.9-6.0 2.5/5567=78, 1.8/5561=68...(16) HG2 MET 48 + HE3 LYS 68 OK 27 92 30 99 5.0-5.6 4857/3.7=56...(15) HE3 LYS 26 - HB2 LEU 23 far 0 37 0 - 6.5-9.0 HE2 LYS 26 - HB2 LEU 23 far 0 37 0 - 6.9-9.4 HB2 TYR 32 - HB2 LEU 23 far 0 37 0 - 8.3-9.8 Violated in 5 structures by 0.05 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 2.4-5.7 2.5/5569=94, 1.8/5564=93...(15) HG2 MET 48 + HE2 LYS 68 OK 92 92 100 100 5.5-5.8 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 2.6-5.3 2.5/5569=84, 5561/1.8=78...(14) HB3 ASN 24 - HE2 LYS 68 far 0 98 0 - 7.2-8.5 HB2 ASN 18 - HE2 LYS 68 far 0 97 0 - 7.4-11.3 HB3 ASN 18 - HE2 LYS 68 far 0 96 0 - 7.5-10.0 HB3 ASN 63 - HE2 LYS 68 far 0 93 0 - 8.9-13.1 Violated in 1 structures by 0.00 A. Peak 5565 from cnoeabs.peaks (0.73, 2.23, 40.80 ppm; 3.24 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 20 + HE2 LYS 68 OK 92 100 95 97 2.4-4.4 2.1/4395=51, 4399=41...(18) QG1 VAL 20 + HE2 LYS 68 OK 90 93 100 96 2.3-3.8 4395=59, 2.1/4399=39...(16) HG3 LYS 64 - HE2 LYS 68 far 0 68 0 - 6.8-9.2 Violated in 1 structures by 0.02 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 95 100 100 95 2.0-3.0 4395/1.8=61, ~4399=31...(12) QG2 VAL 20 + HE3 LYS 68 OK 81 85 100 95 2.2-2.9 4399/1.8=39, ~4395=37...(16) QD1 LEU 30 + HB2 LEU 23 OK 21 25 100 83 2.5-3.9 6079/3.0=40, 6078/1.8=23...(14) QG1 VAL 20 - HB2 LEU 23 far 0 37 0 - 4.3-4.9 QG2 VAL 20 - HB2 LEU 23 far 0 27 0 - 4.5-5.5 HG2 LYS 26 - HB2 LEU 23 far 0 37 0 - 4.7-7.0 QD1 LEU 79 - HB2 LEU 23 far 0 33 0 - 6.7-8.8 QD1 LEU 30 - HE3 LYS 68 far 0 81 0 - 7.0-8.9 QD1 LEU 12 - HB2 LEU 23 far 0 37 0 - 7.1-12.9 QD1 LEU 73 - HE3 LYS 68 far 0 65 0 - 8.1-10.9 QD1 LEU 12 - HE3 LYS 68 far 0 100 0 - 9.2-12.8 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 2.7-4.4 5569/1.8=63, 4611/3.7=57...(22) QD TYR 32 - HB2 LEU 23 far 0 37 0 - 5.9-7.1 Violated in 6 structures by 0.03 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 3.1-5.0 2.2/5567=87, 5570/1.8=69...(18) QE TYR 32 + HB2 LEU 23 OK 32 35 100 89 3.9-5.0 6201/3.1=65...(8) 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 2.8-4.4 4739=91, 5567/1.8=90...(25) Violated in 0 structures by 0.00 A. Peak 5570 from cnoeabs.peaks (6.67, 2.23, 40.80 ppm; 4.97 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 32 + HE2 LYS 68 OK 100 100 100 100 3.5-4.9 2.2/5569=82...(16) Violated in 0 structures by 0.00 A. Peak 5571 from cnoeabs.peaks (8.69, 1.99, 40.80 ppm; 5.81 A): 0 out of 2 assignments used, quality = 0.00: H TYR 32 - HE3 LYS 68 poor 19 97 20 - 5.9-8.1 H TYR 32 - HB2 LEU 23 far 0 34 0 - 8.5-10.1 Violated in 20 structures by 0.92 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 4.2-4.7 1002/330=100...(17) H MET 11 - QB ALA 69 lone 3 73 80 4 2.9-9.4 4.0/5574=2 H ALA 89 - QB ALA 69 far 0 87 0 - 6.8-30.1 Violated in 0 structures by 0.00 A. Peak 5573 from cnoeabs.peaks (1.95, 1.38, 17.66 ppm; 3.40 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 19 + QB ALA 69 OK 99 99 100 100 2.0-2.8 1.8/5574=65, 4379=57...(18) HB VAL 20 + QB ALA 69 OK 66 90 75 97 3.3-5.1 2.1/5582=65, ~4404=38...(10) HB2 PRO 19 + QB ALA 69 OK 57 68 85 99 3.8-4.5 2.3/5574=57, 3.0/6188=48...(17) HB3 GLU 22 - QB ALA 69 far 0 97 0 - 6.7-8.3 QE MET 48 - QB ALA 69 far 0 76 0 - 6.8-7.1 HB2 LEU 76 - QB ALA 69 far 0 99 0 - 7.5-8.5 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 2.0-3.1 4377=68, 2.3/6188=62...(13) HB3 MET 11 - QB ALA 69 lone 2 60 50 8 2.6-9.9 5610/4686=7 HB VAL 66 - QB ALA 69 far 0 81 0 - 4.8-5.2 HB2 GLU 22 - QB ALA 69 far 0 81 0 - 8.0-9.4 HB3 GLN 58 - QB ALA 69 far 0 63 0 - 9.7-10.5 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 5 assignments used, quality = 1.00: QG2 VAL 20 + HA ALA 69 OK 100 100 100 100 1.9-2.3 4404=99, 5582/2.1=59...(12) QG1 VAL 20 - HA ALA 69 far 0 85 0 - 4.3-5.1 QD1 LEU 12 - HA ALA 69 far 0 85 0 - 6.2-10.0 QD2 LEU 76 - HA ALA 69 far 0 97 0 - 7.4-8.5 HG3 LYS 64 - HA ALA 69 far 0 81 0 - 9.2-11.5 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 2.1-4.1 4369=98, 5574/2.1=91...(15) HB3 MET 11 - HA ALA 69 poor 15 73 20 - 5.2-12.9 HB2 MET 11 - HA ALA 69 far 7 68 10 - 4.4-13.4 HB VAL 66 - HA ALA 69 far 0 68 0 - 7.6-8.0 HB2 GLU 22 - HA ALA 69 far 0 68 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 5577 from cnoeabs.peaks (1.98, 3.87, 55.25 ppm; 3.72 A): 3 out of 4 assignments used, quality = 1.00: HB2 PRO 19 + HA ALA 69 OK 99 100 100 100 3.3-4.1 2.3/4369=46, ~5574=38...(20) HG2 PRO 19 + HA ALA 69 OK 90 90 100 100 1.9-3.7 4379/2.1=57, 1.8/4369=50...(19) HB3 PRO 19 + HA ALA 69 OK 29 99 30 99 4.5-5.4 2.3/4369=46, ~5574=38...(17) HE3 LYS 68 - HA ALA 69 far 0 97 0 - 5.3-6.4 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 = 0.99: QG2 VAL 20 + QB ALA 69 OK 99 100 100 99 2.1-3.5 4404/2.1=73, 4401=57...(16) QG1 VAL 20 - QB ALA 69 far 0 85 0 - 4.4-5.4 QD1 LEU 12 - QB ALA 69 far 0 85 0 - 4.5-7.2 QD2 LEU 76 - QB ALA 69 far 0 97 0 - 7.2-8.4 HG3 LYS 64 - QB ALA 69 far 0 81 0 - 7.7-9.3 Violated in 1 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 = 0.99: QG1 VAL 66 + QB ALA 69 OK 98 98 100 100 3.1-3.7 3.2/4183=77, 2.1/5465=71...(12) QG2 THR 13 + QB ALA 69 OK 36 76 70 67 4.1-9.0 6100/6107=27...(8) HG3 LYS 14 - QB ALA 69 far 0 65 0 - 9.5-14.3 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 2 assignments 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...(12) HA ARG 45 - QB ALA 69 far 0 60 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 5593 from cnoeabs.peaks (4.06, 2.98, 37.49 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: HA2 GLY 59 + HB2 TYR 70 OK 100 100 100 100 2.5-3.6 5321=99, 5320/1.8=79...(10) HA3 GLY 61 + HB2 TYR 70 OK 49 92 65 82 4.2-5.6 5166/6094=37...(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 4.6-4.9 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 4.1-4.3 3.0/334=91, 5594/1.8=88...(10) HA ALA 72 - HB3 TYR 70 far 0 93 0 - 7.5-8.1 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 2.0-3.2 5320=99, 1.8/5325=73...(11) HA3 GLY 61 - HB3 TYR 70 far 0 92 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 5597 from cnoeabs.peaks (1.77, 3.32, 37.49 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 74 + HB3 TYR 70 OK 96 98 100 98 4.2-5.5 4213/5657=56...(8) QE MET 11 + HB3 TYR 70 OK 35 100 35 99 5.0-16.3 4693/2.5=78, 5590/845=70...(6) HB2 LEU 73 - HB3 TYR 70 far 5 95 5 - 5.6-7.4 HB2 LYS 91 - HB3 TYR 70 far 3 68 5 - 5.9-34.0 HB2 MET 48 - HB3 TYR 70 far 0 65 0 - 6.2-8.7 HB3 MET 48 - HB3 TYR 70 far 0 92 0 - 6.2-8.4 Violated in 3 structures by 0.03 A. Peak 5598 from cnoeabs.peaks (1.52, 3.32, 37.49 ppm; 5.79 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 71 + HB3 TYR 70 OK 100 100 100 100 4.3-4.6 850/334=98, 5658=97...(14) QB ALA 72 + HB3 TYR 70 OK 59 71 85 97 6.2-6.9 4.2/5658=59, 5691/334=55...(7) HB3 LEU 87 - HB3 TYR 70 far 5 93 5 - 6.5-32.4 HB2 ARG 45 - HB3 TYR 70 far 0 98 0 - 9.0-12.5 HB2 LEU 85 - HB3 TYR 70 far 0 100 0 - 9.9-27.2 Violated in 0 structures by 0.00 A. Peak 5599 from cnoeabs.peaks (1.36, 3.32, 37.49 ppm; 4.79 A): 2 out of 8 assignments used, quality = 0.97: QB ALA 67 + HB3 TYR 70 OK 93 93 100 100 5.1-5.6 2.1/4190=88, ~4188=68...(12) QB ALA 69 + HB3 TYR 70 OK 62 63 100 99 5.2-5.4 3.6/845=81, 4686/4.4=48...(8) QB ALA 89 - HB3 TYR 70 poor 20 100 20 - 3.1-31.7 HG2 LYS 91 - HB3 TYR 70 far 0 99 0 - 6.6-35.1 HG3 LYS 91 - HB3 TYR 70 far 0 99 0 - 6.9-36.6 QB ALA 86 - HB3 TYR 70 far 0 90 0 - 7.9-25.4 HG2 LYS 68 - HB3 TYR 70 far 0 97 0 - 8.8-9.3 HB3 LEU 12 - HB3 TYR 70 far 0 85 0 - 10.0-16.4 Violated in 6 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 4.9-5.4 4696/2.5=99, 4687/4.4=91...(10) QG2 THR 13 - HB3 TYR 70 far 0 100 0 - 8.0-15.1 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 3.4-5.3 5713/3.0=86, 6106/1.8=79...(18) QG1 VAL 47 - HB3 TYR 70 poor 18 57 65 48 5.7-6.6 5330/5325=22...(4) HG3 LYS 68 - HB3 TYR 70 far 0 97 0 - 8.8-9.2 QD1 LEU 23 - HB3 TYR 70 far 0 100 0 - 9.5-10.7 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: QB ALA 74 + HB2 TYR 70 OK 100 100 100 100 5.4-6.5 4212/5594=72...(8) QE MET 11 + HB2 TYR 70 OK 80 100 80 100 4.8-15.5 4246/2.5=94, 5590/844=92...(6) HB3 MET 48 + HB2 TYR 70 OK 46 83 75 75 5.2-7.3 4898/5603=42...(4) HB2 MET 48 - HB2 TYR 70 poor 20 78 45 56 4.9-7.6 5646/333=22...(6) HB2 LEU 73 - HB2 TYR 70 far 4 87 5 - 6.5-7.7 HB2 LYS 91 - HB2 TYR 70 far 0 81 0 - 7.0-34.9 HB2 LYS 65 - HB2 TYR 70 far 0 90 0 - 8.8-10.0 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 3 assignments used, quality = 0.85: QB ALA 71 + HB2 TYR 70 OK 85 85 100 100 4.1-4.3 2.9/333=91, 2.1/5594=82...(14) HB3 LEU 87 - HB2 TYR 70 far 0 99 0 - 7.2-33.0 HD3 LYS 64 - HB2 TYR 70 far 0 92 0 - 10.0-12.3 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 9 assignments used, quality = 1.00: QB ALA 67 + HB2 TYR 70 OK 100 100 100 100 4.0-4.3 2.1/4188=93, ~4190=67...(15) QB ALA 69 + HB2 TYR 70 OK 88 89 100 100 4.3-4.5 3.6/844=86, 5584/3.0=56...(8) QB ALA 89 - HB2 TYR 70 far 10 96 10 - 4.5-32.4 HG2 LYS 68 - HB2 TYR 70 far 0 100 0 - 7.4-8.0 HG2 LYS 91 - HB2 TYR 70 far 0 89 0 - 7.9-36.1 HG3 LYS 91 - HB2 TYR 70 far 0 89 0 - 8.4-37.6 QB ALA 86 - HB2 TYR 70 far 0 65 0 - 8.4-26.2 HB3 LEU 12 - HB2 TYR 70 far 0 99 0 - 9.5-15.5 HB2 LYS 64 - HB2 TYR 70 far 0 99 0 - 9.9-10.9 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...(12) QB ALA 89 - HA TYR 70 poor 13 63 20 - 4.0-30.3 QB ALA 67 - HA TYR 70 far 0 95 0 - 6.4-6.6 HB3 LEU 12 - HA TYR 70 far 0 99 0 - 7.6-14.3 HG2 LYS 68 - HA TYR 70 far 0 90 0 - 8.7-9.2 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 1.8-3.8 3.1/4207=66, 2.1/6137=66...(17) QG2 VAL 20 - HA TYR 70 far 0 60 0 - 5.7-6.2 QD1 LEU 12 - HA TYR 70 far 0 95 0 - 7.3-10.9 QD1 LEU 23 - HA TYR 70 far 0 60 0 - 8.1-9.4 QG1 VAL 20 - HA TYR 70 far 0 95 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 5608 from cnoeabs.peaks (0.85, 4.40, 61.49 ppm; 4.25 A): 1 out of 6 assignments used, quality = 0.90: QD2 LEU 73 + HA TYR 70 OK 90 90 100 100 1.8-5.0 2.1/5607=78, 2.1/6137=73...(15) QD2 LEU 87 - HA TYR 70 far 10 96 10 - 4.4-22.6 QD1 LEU 76 - HA TYR 70 far 0 71 0 - 6.1-7.5 QB ALA 75 - HA TYR 70 far 0 95 0 - 7.1-7.8 QD2 LEU 85 - HA TYR 70 far 0 85 0 - 7.2-21.4 QG2 VAL 47 - HA TYR 70 far 0 92 0 - 8.8-9.5 Violated in 13 structures by 0.17 A. Peak 5609 from cnoeabs.peaks (1.78, 6.80, 117.91 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.88: QE MET 11 + QE TYR 70 OK 88 93 95 100 2.0-13.6 4247=92, 4246/2.2=73...(11) HB2 LEU 73 - QE TYR 70 far 3 60 5 - 5.6-7.2 QB ALA 74 - QE TYR 70 far 0 99 0 - 6.2-7.7 HB2 LYS 91 - QE TYR 70 far 0 97 0 - 6.7-30.9 HB2 LYS 65 - QE TYR 70 far 0 100 0 - 8.0-8.9 HB2 MET 48 - QE TYR 70 far 0 96 0 - 8.2-10.7 Violated in 1 structures by 0.43 A. Peak 5610 from cnoeabs.peaks (1.87, 6.80, 117.91 ppm; 5.70 A): 3 out of 5 assignments used, quality = 0.96: HB VAL 66 + QE TYR 70 OK 68 68 100 100 3.8-4.7 2.1/5612=100...(10) HB3 MET 11 + QE TYR 70 OK 67 73 95 96 2.6-14.9 4.3/4685=78, 3.0/4249=62...(4) HB2 MET 11 + QE TYR 70 OK 62 68 95 96 2.6-15.5 4.3/4685=78, 3.0/4249=62 HG3 PRO 19 - QE TYR 70 far 10 100 10 - 6.5-7.8 HB3 GLN 58 - QE TYR 70 far 0 76 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 5611 from cnoeabs.peaks (1.37, 6.80, 117.91 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 69 + QE TYR 70 OK 95 95 100 100 4.3-4.9 5465/4688=72...(8) QB ALA 67 + QE TYR 70 OK 65 100 65 100 5.1-6.3 ~5485=69, ~4691=68...(10) HG2 LYS 91 - QE TYR 70 far 4 78 5 - 5.9-31.8 QB ALA 89 - QE TYR 70 lone 1 88 60 2 2.1-29.5 HG3 LYS 91 - QE TYR 70 far 0 78 0 - 6.1-33.2 HB3 LEU 12 - QE TYR 70 far 0 100 0 - 7.3-12.5 HG2 LYS 68 - QE TYR 70 far 0 100 0 - 9.8-10.8 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 1.8-2.1 5472=96, 4696/2.2=63...(14) QG2 THR 13 - QE TYR 70 far 0 95 0 - 7.1-11.2 HG3 LYS 14 - QE TYR 70 far 0 90 0 - 9.2-17.6 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 4.1-4.3 2.1/4687=100...(12) Violated in 0 structures by 0.00 A. Peak 5614 from cnoeabs.peaks (0.82, 6.80, 117.91 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.23: QD2 LEU 73 + QE TYR 70 OK 23 90 25 100 3.2-6.8 5708=90, 4698/2.2=85...(10) QD2 LEU 87 - QE TYR 70 lone 0 83 30 1 3.0-22.8 QD2 LEU 85 - QE TYR 70 far 0 94 0 - 6.6-21.3 QG2 VAL 47 - QE TYR 70 far 0 88 0 - 7.3-8.4 QG1 VAL 47 - QE TYR 70 far 0 100 0 - 7.4-8.7 HG3 LYS 68 - QE TYR 70 far 0 80 0 - 9.7-10.7 Violated in 16 structures by 1.31 A. Peak 5615 from cnoeabs.peaks (0.78, 6.80, 117.91 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 73 + QE TYR 70 OK 100 100 100 100 3.6-4.7 5709=94, 4699/2.2=81...(14) HG3 LYS 68 - QE TYR 70 far 0 78 0 - 9.7-10.7 Violated in 5 structures by 0.04 A. Peak 5616 from cnoeabs.peaks (1.11, 7.33, 133.00 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.90: QG1 VAL 66 + QD TYR 70 OK 90 90 100 100 1.9-2.6 4687/2.2=100, 5471=98...(16) QG2 THR 13 - QD TYR 70 far 0 90 0 - 6.7-12.1 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 2.6-3.9 2.1/5707=100...(16) QG1 VAL 47 - QD TYR 70 poor 10 48 95 23 6.1-7.2 5601/2.5=15, 5324/4692=4 HG3 LYS 68 - QD TYR 70 far 0 86 0 - 7.8-8.7 QD1 LEU 23 - QD TYR 70 far 0 91 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 5618 from cnoeabs.peaks (3.81, 7.33, 133.00 ppm; 6.20 A): 1 out of 2 assignments used, quality = 0.90: HA ALA 67 + QD TYR 70 OK 90 90 100 100 2.2-3.7 4188/2.5=99, 4190/2.5=99...(16) HD3 PRO 19 - QD TYR 70 poor 20 79 25 - 6.7-8.0 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 4.3-5.6 5485/2.2=99, 5486=98...(12) HD3 PRO 19 - QE TYR 70 far 0 90 0 - 7.3-8.6 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 2.1-4.4 5379/4687=94...(9) HA2 GLY 59 + QE TYR 70 OK 56 63 95 94 5.9-7.0 5320/4.4=54, 5321/4.4=53...(5) HA LYS 91 - QE TYR 70 far 5 92 5 - 6.3-31.5 HA LYS 14 - QE TYR 70 far 0 94 0 - 8.9-17.3 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 4.2-4.7 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 2.9-3.3 5315=100, 5318/2.1=54...(23) 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 2.3-3.0 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 3.6-4.2 4951=100, 3.0/5640=91...(21) H GLU 33 + QB ALA 71 OK 99 99 100 100 4.8-5.3 147/5637=76...(17) 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 4.2-4.6 5318=100, 5315/2.1=94...(11) Violated in 13 structures by 0.06 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 3.7-4.3 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; 5.30 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 57 + HA ALA 71 OK 87 87 100 100 5.1-5.8 2.5/5655=84, ~2681=78...(15) Violated in 6 structures by 0.05 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 4.7-5.1 3.0/4195=96...(11) 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 4.7-5.0 4211/2.1=100...(12) 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 3 assignments used, quality = 0.99: H ALA 69 + QB ALA 71 OK 99 99 100 100 4.6-5.0 3.6/4195=96, 1057/850=92...(14) H ASN 63 - QB ALA 71 far 0 99 0 - 8.5-9.5 HE22 GLN 55 - QB ALA 71 far 0 98 0 - 9.9-12.0 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 3.2-3.7 2.2/5638=75, 4608=57...(17) QE TYR 70 - QB ALA 71 far 0 98 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 5638 from cnoeabs.peaks (6.65, 1.52, 16.95 ppm; 3.59 A): 1 out of 1 assignment used, quality = 0.94: QE TYR 32 + QB ALA 71 OK 94 95 100 99 3.6-3.8 2.2/5637=60, 4620=52...(12) Violated in 20 structures by 0.14 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 2.3-2.9 5269=93, 264/5315=69...(22) 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 2.0-2.7 4957=91, 211/4991=66...(18) 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 - 9.7-10.5 Violated in 20 structures by 5.15 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 3.7-4.4 6045=99, 5328/2.1=78...(15) Violated in 2 structures by 0.01 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 3.9-4.6 1.8/5322=93, 3.0/5315=89...(18) HA TYR 70 + QB ALA 71 OK 63 63 100 100 4.9-5.0 3.6/850=86, 3.0/5588=56...(17) HA GLN 55 - QB ALA 71 far 0 99 0 - 9.2-9.9 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 3.1-3.6 5015/5662=96, 2691=81...(14) HE2 LYS 56 - QB ALA 71 far 0 90 0 - 8.9-10.6 HE3 LYS 56 - QB ALA 71 far 0 96 0 - 9.3-10.5 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 4.4-5.1 3.0/4898=94...(15) HB2 TYR 32 - QB ALA 71 far 5 100 5 - 6.0-6.5 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 3.7-4.4 5016/5662=95...(14) 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 3.2-4.2 5721/4212=83, ~2681=78...(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 3.6-4.3 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 4.1-4.3 334/3.0=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 4.3-4.6 334/850=96, 5595/2.1=87...(15) Violated in 0 structures by 0.00 A. Peak 5659 from cnoeabs.peaks (1.75, 1.52, 16.95 ppm; 3.57 A): 2 out of 7 assignments used, quality = 1.00: HB3 MET 48 + QB ALA 71 OK 100 100 100 100 2.7-3.7 4898=100, 5540/4195=46...(18) QB ALA 74 + QB ALA 71 OK 78 83 95 100 4.0-4.5 5717=62, 4213/2.1=59...(20) QE MET 11 - QB ALA 71 far 0 95 0 - 6.8-13.5 HB2 LEU 73 - QB ALA 71 far 0 100 0 - 6.9-7.5 HB3 GLN 55 - QB ALA 71 far 0 99 0 - 8.3-9.3 HB3 LYS 65 - QB ALA 71 far 0 83 0 - 8.7-9.4 HB2 ARG 27 - QB ALA 71 far 0 83 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 5660 from cnoeabs.peaks (0.89, 1.52, 16.95 ppm; 4.45 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 23 + QB ALA 71 OK 83 85 100 98 4.4-4.9 5668/4063=67...(8) QB ALA 75 + QB ALA 71 OK 69 71 100 98 4.5-4.9 4.5/5717=51, ~4214=38...(12) QD1 LEU 76 - QB ALA 71 far 0 95 0 - 6.5-7.4 HB3 LEU 30 - QB ALA 71 far 0 100 0 - 7.3-8.2 QD2 LEU 30 - QB ALA 71 far 0 71 0 - 7.5-8.3 QD1 LEU 87 - QB ALA 71 far 0 100 0 - 7.8-20.3 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 100 100 100 100 4.3-5.1 3028/4195=68...(14) QG1 VAL 47 + QB ALA 71 OK 84 85 100 99 4.4-4.9 202/4843=57...(16) QD1 LEU 73 - QB ALA 71 far 3 65 5 - 4.3-6.6 QD1 LEU 23 - QB ALA 71 far 0 92 0 - 5.9-6.9 QG2 ILE 35 - QB ALA 71 far 0 81 0 - 6.3-7.0 QD2 LEU 79 - QB ALA 71 far 0 87 0 - 7.1-9.0 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 1.9-2.4 5025=60, 730/4991=37...(24) HG3 LYS 64 - QB ALA 71 far 0 97 0 - 7.3-9.5 QD2 LEU 76 - QB ALA 71 far 0 81 0 - 7.6-8.3 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 4.0-4.5 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 12 assignments used, quality = 1.00: HB2 GLN 58 + QB ALA 71 OK 99 99 100 100 4.7-5.2 2.9/5639=79, 265/5315=77...(9) QE MET 48 + QB ALA 71 OK 76 76 100 100 4.4-5.2 4.0/4898=68...(13) HG3 GLU 49 + QB ALA 71 OK 65 65 100 100 3.8-5.3 3.0/4988=72, 3.7/5640=63...(14) HG2 PRO 19 - QB ALA 71 far 0 99 0 - 5.8-7.6 HB2 PRO 19 - QB ALA 71 far 0 68 0 - 6.0-6.9 HB2 GLU 33 - QB ALA 71 far 0 97 0 - 6.5-8.2 HB VAL 47 - QB ALA 71 far 0 76 0 - 6.8-7.3 HB VAL 20 - QB ALA 71 far 0 90 0 - 7.0-7.6 HB2 GLU 51 - QB ALA 71 far 0 93 0 - 7.1-8.4 HB2 LEU 76 - QB ALA 71 far 0 99 0 - 8.0-8.8 HB3 GLU 22 - QB ALA 71 far 0 97 0 - 9.1-11.3 HB2 GLU 77 - QB ALA 71 far 0 100 0 - 9.9-10.7 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 99 1.9-2.6 5017=49, 5748/1085=44...(15) QD2 LEU 76 - HA ALA 72 far 0 90 0 - 5.1-6.1 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 3.5-4.0 2.1/5670=100...(12) Violated in 0 structures by 0.00 A. Peak 5672 from cnoeabs.peaks (1.26, 1.49, 17.66 ppm; 3.69 A): 2 out of 7 assignments used, quality = 0.99: HB3 LEU 23 + QB ALA 72 OK 99 99 100 100 2.3-3.2 1.8/6102=77, 3.1/4478=62...(16) HB3 LYS 68 + QB ALA 72 OK 36 65 65 85 3.9-5.1 4402/4400=55...(8) HG2 LYS 17 - QB ALA 72 far 0 65 0 - 7.3-11.3 HB2 LEU 79 - QB ALA 72 far 0 93 0 - 7.7-8.9 HG3 LYS 17 - QB ALA 72 far 0 100 0 - 7.9-11.4 HG3 LYS 65 - QB ALA 72 far 0 100 0 - 7.9-10.6 HG3 LYS 56 - QB ALA 72 far 0 93 0 - 9.6-11.6 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 1.8-2.6 4478=82, 5768/2.1=67...(19) QD1 LEU 76 + QB ALA 72 OK 64 87 100 73 2.7-3.8 2.1/5680=41...(11) HB3 LEU 30 - QB ALA 72 far 0 100 0 - 5.8-6.7 HD3 LYS 26 - QB ALA 72 far 0 100 0 - 5.8-9.0 QD1 LEU 87 - QB ALA 72 far 0 99 0 - 6.1-17.2 QD1 LEU 85 - QB ALA 72 far 0 98 0 - 7.7-15.8 Violated in 0 structures by 0.00 A. Peak 5674 from cnoeabs.peaks (0.73, 1.49, 17.66 ppm; 2.91 A): 2 out of 7 assignments used, quality = 1.00: QG2 VAL 20 + QB ALA 72 OK 99 100 100 99 1.8-2.9 4400=83, 3.2/4389=39...(18) QG1 VAL 20 + QB ALA 72 OK 44 85 55 95 3.2-4.0 2.1/4400=56, 3.2/4389=39...(13) QD2 LEU 76 - QB ALA 72 far 0 97 0 - 4.0-5.1 QD1 LEU 12 - QB ALA 72 far 0 85 0 - 6.1-10.0 HG2 LYS 26 - QB ALA 72 far 0 81 0 - 6.3-7.4 QD1 LEU 79 - QB ALA 72 far 0 97 0 - 6.7-8.2 HG3 LYS 64 - QB ALA 72 far 0 81 0 - 9.0-11.6 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 3.1-4.1 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 5 assignments used, quality = 1.00: HB3 LEU 23 + HA ALA 72 OK 100 100 100 100 3.6-4.6 3.1/5768=99, ~6102=87...(13) HB2 LEU 79 - HA ALA 72 far 0 100 0 - 7.7-9.1 HD2 LYS 68 - HA ALA 72 far 0 60 0 - 8.9-10.0 HD3 LYS 68 - HA ALA 72 far 0 63 0 - 9.1-10.2 HG3 LYS 56 - HA ALA 72 far 0 71 0 - 9.8-11.9 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 6 assignments used, quality = 1.00: HG LEU 23 + HA ALA 72 OK 100 100 100 100 4.6-5.2 2.1/5768=100, ~4478=82...(11) HG LEU 73 + HA ALA 72 OK 93 98 95 99 5.2-7.3 858/3.6=89, 347/4215=60...(7) HB2 LYS 68 - HA ALA 72 far 0 99 0 - 7.8-9.0 HG LEU 87 - HA ALA 72 far 0 100 0 - 9.8-24.2 HB2 LEU 87 - HA ALA 72 far 0 97 0 - 10.0-26.0 HG LEU 85 - HA ALA 72 far 0 100 0 - 10.0-22.6 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 6 assignments used, quality = 0.99: HG LEU 76 + HA ALA 72 OK 93 93 100 100 4.2-5.1 5680/2.1=88, 871/4219=65...(10) QB ALA 74 + HA ALA 72 OK 87 87 100 100 4.6-5.0 3.4/1085=82, 5666/2.9=71...(16) HB2 MET 48 - HA ALA 72 far 0 100 0 - 7.6-9.0 QE MET 11 - HA ALA 72 far 0 71 0 - 7.8-15.2 HB2 ARG 27 - HA ALA 72 far 0 87 0 - 7.9-10.1 HG2 GLU 51 - HA ALA 72 far 0 93 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 5679 from cnoeabs.peaks (1.98, 3.96, 54.32 ppm; 4.58 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 19 + HA ALA 72 OK 100 100 100 100 4.2-5.3 ~4380=50, ~4378=50...(15) HG2 PRO 19 - HA ALA 72 far 12 81 15 - 5.3-7.2 HB3 PRO 19 - HA ALA 72 far 0 100 0 - 5.6-6.9 HE3 LYS 68 - HA ALA 72 far 0 99 0 - 6.9-8.8 HB2 LYS 78 - HA ALA 72 far 0 95 0 - 7.8-8.7 HB2 GLU 51 - HA ALA 72 far 0 95 0 - 9.3-10.2 HB2 GLN 58 - HA ALA 72 far 0 83 0 - 9.5-9.9 HB2 GLU 77 - HA ALA 72 far 0 78 0 - 9.6-10.3 Violated in 8 structures by 0.12 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 3.4-4.4 2.1/5673=37...(8) QB ALA 74 - QB ALA 72 far 0 96 0 - 5.2-5.5 QE MET 11 - QB ALA 72 far 0 85 0 - 5.3-11.0 HB2 MET 48 - QB ALA 72 far 0 99 0 - 6.2-7.6 HB2 ARG 27 - QB ALA 72 far 0 96 0 - 7.1-8.8 HB2 LYS 65 - QB ALA 72 far 0 100 0 - 8.9-9.8 HB3 GLU 33 - QB ALA 72 far 0 65 0 - 9.2-11.0 HB2 LYS 31 - QB ALA 72 far 0 100 0 - 9.3-9.9 HG2 GLU 51 - QB ALA 72 far 0 83 0 - 9.6-10.3 HG3 GLU 51 - QB ALA 72 far 0 81 0 - 9.9-11.1 Violated in 5 structures by 0.07 A. Peak 5681 from cnoeabs.peaks (1.97, 1.49, 17.66 ppm; 3.09 A): 3 out of 12 assignments used, quality = 1.00: HB2 PRO 19 + QB ALA 72 OK 95 97 100 98 1.9-2.8 6030=36, 2.3/4378=32...(19) HG2 PRO 19 + QB ALA 72 OK 79 97 85 96 2.3-4.4 1.8/4378=34, 4380=33...(19) HB3 PRO 19 + QB ALA 72 OK 63 93 70 97 3.3-4.3 6030=34, 2.3/4378=32...(18) HB3 GLU 22 - QB ALA 72 far 0 65 0 - 4.1-6.6 HE3 LYS 68 - QB ALA 72 far 0 89 0 - 4.6-6.0 HB2 LEU 76 - QB ALA 72 far 0 73 0 - 4.7-5.7 HB2 LYS 78 - QB ALA 72 far 0 73 0 - 8.2-8.9 HB2 GLU 51 - QB ALA 72 far 0 100 0 - 8.8-10.0 HB2 GLU 77 - QB ALA 72 far 0 97 0 - 8.8-9.6 HB2 GLN 58 - QB ALA 72 far 0 98 0 - 9.3-9.7 HB2 GLU 25 - QB ALA 72 far 0 76 0 - 9.4-9.8 HB2 GLU 33 - QB ALA 72 far 0 65 0 - 9.7-11.1 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 1.9-2.5 4389=97, 3.2/4400=53...(20) 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 4.3-5.1 4389/2.1=100...(15) 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 3.3-4.1 4614=100, 5698/2.1=91...(12) 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 5 assignments used, quality = 1.00: H ALA 71 + QB ALA 72 OK 100 100 100 100 3.9-4.5 337/2.9=92, 850/4.2=76...(17) H ARG 27 - QB ALA 72 far 0 65 0 - 7.1-7.9 H MET 11 - QB ALA 72 far 0 60 0 - 7.4-12.9 H ALA 89 - QB ALA 72 far 0 76 0 - 7.7-26.8 H LEU 30 - QB ALA 72 far 0 83 0 - 8.0-8.7 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 4.3-4.8 343/342=87, 350/5749=77...(12) 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 3.0-3.7 4384=100, 3.0/4389=86...(14) H LYS 17 - QB ALA 72 far 0 100 0 - 8.6-10.7 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 2 assignments used, quality = 0.98: H ALA 69 + QB ALA 72 OK 98 98 100 100 4.5-5.3 3.0/4201=98...(13) HE22 GLN 55 - QB ALA 72 far 0 71 0 - 9.8-12.2 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 4.4-4.7 5749=83, 1085/2.1=83...(18) QD TYR 70 - QB ALA 72 far 0 97 0 - 6.2-6.8 H GLU 25 - QB ALA 72 far 0 73 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 5696 from cnoeabs.peaks (7.15, 1.49, 17.66 ppm; 5.68 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 57 + QB ALA 72 OK 95 100 100 95 5.6-6.4 5046/5675=46...(8) HD22 ASN 18 + QB ALA 72 OK 23 57 60 68 4.4-7.4 6065/4384=34...(6) HD2 HIS 15 - QB ALA 72 far 0 95 0 - 9.6-16.5 Violated in 8 structures by 0.06 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 3.9-4.5 2.2/5698=97, 5687/2.9=71...(16) QE TYR 70 - QB ALA 72 far 0 98 0 - 7.6-8.3 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 = 0.98: QE TYR 32 + QB ALA 72 OK 98 99 100 100 1.9-2.5 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; 5.46 A): 1 out of 3 assignments used, quality = 1.00: H ALA 72 + HB2 LEU 73 OK 100 100 100 100 5.9-6.1 5665/1.8=98, 1004/856=98...(11) H TYR 70 - HB2 LEU 73 far 5 95 5 - 6.1-7.3 H ASN 90 - HB2 LEU 73 far 0 60 0 - 7.4-31.1 Violated in 20 structures by 0.51 A. Peak 5701 from cnoeabs.peaks (7.33, 1.75, 42.30 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.80: H ALA 75 + HB2 LEU 73 OK 70 71 100 98 5.1-5.8 1084/856=65, 4.6/4067=61...(6) QD TYR 70 + HB2 LEU 73 OK 35 100 35 100 4.4-6.3 5707/3198=84...(13) Violated in 14 structures by 0.09 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 3.7-5.7 4577/4207=89...(15) Violated in 5 structures by 0.07 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 4.4-4.7 1004/857=94, 5665=87...(13) H TYR 70 + HB3 LEU 73 OK 87 87 100 100 4.5-6.0 3.0/4207=92, 5587/3.1=66...(11) H ASN 90 - HB3 LEU 73 far 0 73 0 - 7.0-32.5 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 4 assignments used, quality = 0.97: H ALA 72 + QD1 LEU 73 OK 89 100 90 100 3.5-5.7 1004/859=78, 5665/3.1=69...(14) H TYR 70 + QD1 LEU 73 OK 69 87 80 100 3.3-6.1 5587=86, 3.0/5713=85...(18) H ASN 90 - QD1 LEU 73 far 0 73 0 - 6.1-26.3 H ARG 28 - HG2 LYS 26 far 0 41 0 - 7.8-9.0 Violated in 4 structures by 0.08 A. Peak 5705 from cnoeabs.peaks (8.27, 0.78, 24.28 ppm; 4.74 A): 1 out of 6 assignments used, quality = 0.28: H GLU 77 + QD1 LEU 73 OK 28 100 30 95 3.8-7.0 4226/3.9=59...(7) H ASP 88 - QD1 LEU 73 far 13 89 15 - 4.5-24.0 H ALA 86 - QD1 LEU 73 lone 1 89 35 2 4.9-19.8 H GLY 16 - QD1 LEU 73 far 0 76 0 - 6.7-11.0 H VAL 66 - QD1 LEU 73 far 0 100 0 - 7.5-10.9 H GLU 77 - HG2 LYS 26 far 0 41 0 - 7.6-9.2 Violated in 16 structures by 1.40 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 2.6-3.9 4699=92, 4698/2.1=69...(16) H ALA 75 - QD1 LEU 73 poor 19 83 25 93 3.8-6.3 1084/859=45, 350/348=40...(7) H GLU 25 - HG2 LYS 26 far 1 25 5 - 3.3-6.0 H ALA 75 - HG2 LYS 26 far 0 29 0 - 8.4-9.5 Violated in 2 structures by 0.01 A. Peak 5707 from cnoeabs.peaks (7.33, 0.84, 24.71 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.25: QD TYR 70 + QD2 LEU 73 OK 25 100 25 100 2.0-6.0 4698=85, 4699/2.1=66...(12) Violated in 16 structures by 1.45 A. Peak 5708 from cnoeabs.peaks (6.81, 0.84, 24.71 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.25: QE TYR 70 + QD2 LEU 73 OK 25 100 25 100 3.2-6.8 2.2/5707=84, 5614=83...(10) QD TYR 32 - QD2 LEU 73 far 0 95 0 - 8.4-9.5 Violated in 16 structures by 1.39 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 3.6-4.7 5615=95, 2.2/4699=85...(14) QD TYR 32 - QD1 LEU 73 far 0 60 0 - 7.4-9.6 HD22 ASN 63 - QD1 LEU 73 far 0 71 0 - 9.3-13.5 Violated in 5 structures by 0.03 A. Peak 5713 from cnoeabs.peaks (4.37, 0.78, 24.28 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.71: HA TYR 70 + QD1 LEU 73 OK 71 71 100 100 1.8-3.8 5607=44, 6137/2.1=43...(18) HA PRO 84 - QD1 LEU 73 far 0 99 0 - 8.3-16.9 Violated in 3 structures by 0.02 A. Peak 5714 from cnoeabs.peaks (4.35, 0.84, 24.71 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.90: HA THR 13 + QD2 LEU 73 OK 90 96 95 99 2.2-13.2 6151=95, 6152/2.1=52...(6) HA MET 11 - QD2 LEU 73 far 3 63 5 - 4.7-10.7 HA PRO 84 - QD2 LEU 73 far 0 81 0 - 8.2-16.8 Violated in 2 structures by 0.47 A. Peak 5716 from cnoeabs.peaks (0.86, 4.15, 54.74 ppm; 4.55 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 75 + HA ALA 74 OK 100 100 100 100 5.0-5.0 5761/2.1=88, 866/3.6=85...(15) QD2 LEU 73 - HA ALA 74 poor 18 73 25 - 2.3-5.9 QD2 LEU 85 - HA ALA 74 poor 13 65 20 - 4.2-17.8 QD1 LEU 87 - HA ALA 74 far 6 60 10 - 4.0-20.5 QD2 LEU 87 - HA ALA 74 far 4 83 5 - 4.4-19.0 QD1 LEU 76 - HA ALA 74 far 0 89 0 - 5.6-6.5 QD1 LEU 85 - HA ALA 74 far 0 68 0 - 6.2-16.4 Violated in 20 structures by 0.44 A. Peak 5717 from cnoeabs.peaks (1.53, 1.77, 17.66 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 71 + QB ALA 74 OK 98 98 100 100 4.0-4.5 2.1/4212=83...(20) HB2 LEU 85 - QB ALA 74 far 0 90 0 - 6.5-18.8 HB3 LEU 87 - QB ALA 74 far 0 100 0 - 6.9-23.1 HB2 LYS 56 - QB ALA 74 far 0 63 0 - 7.5-8.8 HD2 LYS 56 - QB ALA 74 far 0 100 0 - 8.7-10.3 HG3 ARG 27 - QB ALA 74 far 0 97 0 - 9.8-11.7 Violated in 20 structures by 0.28 A. Peak 5718 from cnoeabs.peaks (0.87, 1.77, 17.66 ppm; 3.91 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 75 + QB ALA 74 OK 100 100 100 100 3.6-3.9 5761=100, 866/352=81...(19) QD1 LEU 87 - QB ALA 74 far 4 83 5 - 4.2-18.3 QD2 LEU 87 - QB ALA 74 far 3 60 5 - 4.6-17.1 QD1 LEU 76 - QB ALA 74 far 0 99 0 - 5.7-6.3 QD1 LEU 85 - QB ALA 74 far 0 89 0 - 6.8-15.1 QD2 LEU 30 - QB ALA 74 far 0 100 0 - 8.2-9.0 HB3 LEU 30 - QB ALA 74 far 0 71 0 - 9.4-10.9 HD3 LYS 26 - QB ALA 74 far 0 71 0 - 10.0-13.1 Violated in 2 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 4.1-4.4 5012=97, 5748/352=72...(14) QD2 LEU 76 - QB ALA 74 far 0 97 0 - 6.6-7.2 QG2 VAL 20 - QB ALA 74 far 0 73 0 - 6.7-7.7 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 3 assignments used, quality = 1.00: HB3 PHE 57 + QB ALA 74 OK 100 100 100 100 3.0-4.1 1.8/5721=83, 2.5/5730=76...(18) HB3 ASP 53 - QB ALA 74 far 0 89 0 - 9.6-11.0 HE3 LYS 56 - QB ALA 74 far 0 96 0 - 9.8-11.7 Violated in 5 structures by 0.04 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 1.9-3.0 5253=64, 2.5/5730=64...(19) HD3 PRO 81 - QB ALA 74 far 0 100 0 - 8.6-10.3 HB2 PHE 80 - QB ALA 74 far 0 89 0 - 8.7-10.4 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 1 assignment used, quality = 1.00: HG2 GLU 77 + HA ALA 74 OK 100 100 100 100 2.2-2.6 5799=94, 3.0/4231=84...(12) 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 2.4-4.2 5798=94, 3.0/4231=86...(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 3 assignments used, quality = 0.92: HB2 PHE 57 + HA ALA 74 OK 92 92 100 100 4.5-5.5 5721/2.1=92, ~5720=84...(12) HD3 PRO 81 - HA ALA 74 far 0 99 0 - 8.7-10.8 HB2 PHE 80 - HA ALA 74 far 0 63 0 - 8.7-10.7 Violated in 1 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 poor 15 73 20 - 5.6-6.1 HA ALA 72 - HA ALA 74 far 0 85 0 - 6.4-6.8 HA LEU 76 - HA ALA 74 far 0 100 0 - 6.5-6.8 HA LEU 23 - HA ALA 74 far 0 97 0 - 9.9-10.7 Violated in 20 structures by 0.43 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 3.6-4.6 3.0/5721=80, 3.0/5720=74...(13) HA ASN 90 - QB ALA 74 far 5 99 5 - 5.2-26.9 HA LYS 56 - QB ALA 74 far 0 100 0 - 6.6-7.8 Violated in 1 structures by 0.01 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 99 1.9-3.3 2.5/5721=54, 2.5/5720=47...(19) H LYS 78 - QB ALA 74 far 0 71 0 - 4.6-5.0 QD PHE 80 - QB ALA 74 far 0 60 0 - 7.9-8.2 Violated in 1 structures by 0.01 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 4.7-5.0 1095/2.1=93, 1087/352=76...(7) H ALA 86 - QB ALA 74 far 0 97 0 - 8.1-19.3 H ASP 88 - QB ALA 74 far 0 97 0 - 8.2-23.7 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 4.6-5.1 5666=98, 3.6/4212=89...(21) H TYR 70 - QB ALA 74 far 15 99 15 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 5734 from cnoeabs.peaks (8.56, 1.77, 17.66 ppm; 4.24 A): 2 out of 3 assignments used, quality = 0.99: H LEU 73 + QB ALA 74 OK 94 95 100 100 4.1-4.3 343/3206=77, 1084/352=77...(10) H LEU 76 + QB ALA 74 OK 85 85 100 100 4.4-4.8 1007/352=70...(8) H GLY 61 - QB ALA 74 far 0 60 0 - 9.1-10.4 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 = 1.00: H GLN 58 + QB ALA 74 OK 100 100 100 100 3.7-4.7 5265=99, 259/5721=58...(8) Violated in 13 structures by 0.10 A. Peak 5736 from cnoeabs.peaks (8.82, 1.77, 17.66 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.55: H PHE 57 + QB ALA 74 OK 55 73 75 100 5.1-6.1 4.0/5721=73, 2.9/5728=73...(9) H GLY 59 - QB ALA 74 far 5 93 5 - 5.7-6.2 Violated in 20 structures by 0.80 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 3.0-3.8 4675/4239=58...(14) HZ PHE 80 - HA ALA 75 far 0 96 0 - 7.4-9.2 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 2.4-3.1 4672=77, 2.5/5759=50...(23) H LYS 78 - QB ALA 75 far 0 71 0 - 4.5-4.7 QD PHE 80 - QB ALA 75 far 0 60 0 - 4.7-5.2 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 3.5-4.3 5740/2.1=85...(11) HZ PHE 80 - QB ALA 75 poor 13 89 50 30 5.1-6.9 3.8/5902=20, 5.8/5888=10 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 4.1-4.6 350/866=98, 3206/5761=88...(16) 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 = 0.96: H LEU 79 + QB ALA 75 OK 87 87 100 100 3.9-4.4 5746/2.1=79, 369/5810=78...(8) H LYS 56 + QB ALA 75 OK 67 98 95 72 6.3-7.2 4.6/5747=59, 4651/4665=29 H GLU 22 - QB ALA 75 far 0 83 0 - 8.1-9.3 HE21 GLN 58 - QB ALA 75 far 0 100 0 - 9.7-10.7 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 3 assignments used, quality = 1.00: H ALA 72 + QB ALA 75 OK 100 100 100 100 4.8-5.2 2.9/4217=99, 5686/866=82...(13) H TYR 70 - QB ALA 75 far 0 95 0 - 8.0-8.5 H ARG 28 - QB ALA 75 far 0 100 0 - 8.2-9.7 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 3.2-3.7 371/4236=81, 372/4239=70...(12) H LYS 56 - HA ALA 75 far 0 99 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 5747 from cnoeabs.peaks (8.79, 0.87, 19.18 ppm; 5.91 A): 1 out of 2 assignments used, quality = 0.98: H PHE 57 + QB ALA 75 OK 98 98 100 100 4.2-5.1 773/4672=94, 771/5759=90...(11) H GLY 54 - QB ALA 75 far 15 99 15 - 6.7-7.5 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 2 assignments used, quality = 0.99: HB3 PHE 57 + HA ALA 75 OK 99 99 100 100 4.3-4.7 5759/2.1=86, 5751/2.9=80...(15) HB3 ASP 53 - HA ALA 75 far 0 63 0 - 7.1-8.7 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 3.9-4.6 5758/2.1=85, 5752/2.9=84...(17) HB2 PHE 80 - HA ALA 75 far 0 99 0 - 7.2-9.0 HD3 PRO 81 - HA ALA 75 far 0 92 0 - 7.4-8.9 HD2 ARG 27 - HA ALA 75 far 0 95 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 5755 from cnoeabs.peaks (3.95, 2.05, 53.88 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 76 + HA ALA 75 OK 99 99 100 100 4.7-4.8 ~4075=57, 6158/5746=51...(14) HA ALA 72 + HA ALA 75 OK 75 93 80 100 5.3-5.9 4217/2.1=92, 1085/2.9=83...(10) HA ALA 71 - HA ALA 75 far 0 85 0 - 6.4-7.4 HA LEU 23 - HA ALA 75 far 0 90 0 - 7.8-8.8 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 4.7-4.8 2.1/5767=100...(15) 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 3.2-3.9 2.5/5741=85, 1.8/5759=84...(20) HB2 PHE 80 - QB ALA 75 far 0 89 0 - 6.2-7.8 HD2 ARG 27 - QB ALA 75 far 0 76 0 - 6.4-8.2 HD3 PRO 81 - QB ALA 75 far 0 100 0 - 7.5-8.6 HD2 ARG 28 - QB ALA 75 far 0 100 0 - 9.8-12.7 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 2.6-3.1 2.5/5741=79, 1.8/5758=69...(18) HB3 ASP 53 - QB ALA 75 far 0 89 0 - 5.1-6.9 HE3 LYS 56 - QB ALA 75 far 0 96 0 - 8.2-10.1 HE2 LYS 56 - QB ALA 75 far 0 90 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 5760 from cnoeabs.peaks (1.92, 0.87, 19.18 ppm; 4.49 A): 1 out of 9 assignments used, quality = 0.73: HB2 LEU 76 + QB ALA 75 OK 73 73 100 99 4.5-4.7 4.0/4075=65, 2.9/3220=38...(12) HD2 LYS 78 - QB ALA 75 far 15 100 15 - 5.0-7.0 HG3 GLU 49 - QB ALA 75 far 0 100 0 - 6.3-7.8 HB3 GLU 22 - QB ALA 75 far 0 81 0 - 6.6-9.6 HB VAL 20 - QB ALA 75 far 0 90 0 - 8.2-9.1 QE MET 48 - QB ALA 75 far 0 98 0 - 8.3-9.4 HG3 PRO 81 - QB ALA 75 far 0 100 0 - 9.2-10.2 HB2 GLU 33 - QB ALA 75 far 0 81 0 - 9.9-11.7 HB2 MET 11 - QB ALA 75 far 0 63 0 - 9.9-17.9 Violated in 20 structures by 0.12 A. Peak 5761 from cnoeabs.peaks (1.78, 0.87, 19.18 ppm; 3.84 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 74 + QB ALA 75 OK 100 100 100 100 3.6-3.9 5718=95, 352/866=79...(19) HB3 GLN 55 - QB ALA 75 poor 20 65 30 - 4.6-6.3 HB2 ARG 27 - QB ALA 75 far 0 100 0 - 5.0-6.8 HD3 LYS 78 - QB ALA 75 far 0 99 0 - 6.0-7.0 HB2 LEU 73 - QB ALA 75 far 0 76 0 - 6.3-6.6 QE MET 11 - QB ALA 75 far 0 99 0 - 8.3-14.5 HB3 MET 48 - QB ALA 75 far 0 71 0 - 8.5-9.1 HB2 MET 48 - QB ALA 75 far 0 89 0 - 8.5-9.6 HB2 LYS 31 - QB ALA 75 far 0 97 0 - 9.5-9.9 HB2 LYS 91 - QB ALA 75 far 0 90 0 - 9.7-23.3 Violated in 6 structures by 0.01 A. Peak 5762 from cnoeabs.peaks (1.48, 0.87, 19.18 ppm; 3.90 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 72 + QB ALA 75 OK 94 95 100 100 3.6-4.2 2.1/4217=85, 5749/866=54...(15) HG LEU 79 + QB ALA 75 OK 91 100 100 92 2.7-3.5 ~5764=42, 5766/2.1=37...(12) HG3 LYS 78 - QB ALA 75 far 0 73 0 - 5.2-6.6 HB3 LEU 76 - QB ALA 75 far 0 87 0 - 5.3-5.4 HB2 LYS 56 - QB ALA 75 far 0 81 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 5763 from cnoeabs.peaks (0.70, 0.87, 19.18 ppm; 3.21 A): 2 out of 3 assignments used, quality = 0.98: QG1 VAL 50 + QB ALA 75 OK 96 98 100 98 2.4-2.8 5748/866=41...(11) QD2 LEU 76 + QB ALA 75 OK 59 97 70 87 3.5-4.4 873/4075=36, 3.1/5760=31...(10) QG2 VAL 20 - QB ALA 75 far 0 73 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 5764 from cnoeabs.peaks (0.73, 2.05, 53.88 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.88: QD1 LEU 79 + HA ALA 75 OK 88 97 95 95 3.9-5.0 895/5746=47, 2.1/5766=39...(8) QD2 LEU 76 - HA ALA 75 far 0 97 0 - 5.4-6.3 HG2 LYS 26 - HA ALA 75 far 0 81 0 - 8.7-9.6 QG2 VAL 20 - HA ALA 75 far 0 100 0 - 8.7-9.9 Violated in 19 structures by 0.41 A. Peak 5765 from cnoeabs.peaks (1.26, 2.05, 53.88 ppm; 5.70 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 79 + HA ALA 75 OK 99 99 100 100 4.2-5.2 3.1/5764=93, 892/5746=86...(7) HB3 LEU 23 - HA ALA 75 far 0 100 0 - 6.8-7.6 HG3 LYS 56 - HA ALA 75 far 0 83 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 5766 from cnoeabs.peaks (1.48, 2.05, 53.88 ppm; 4.11 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 79 + HA ALA 75 OK 98 100 100 98 2.9-4.7 2.1/5764=74, 894/5746=54...(10) HG3 LYS 78 + HA ALA 75 OK 71 85 85 99 4.1-5.6 2.8/4236=88, 2.8/4239=69...(6) QB ALA 72 - HA ALA 75 far 0 87 0 - 6.2-6.7 HB3 LEU 76 - HA ALA 75 far 0 95 0 - 6.6-6.6 HB2 LYS 56 - HA ALA 75 far 0 68 0 - 8.8-9.5 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 9 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...(19) HD3 LYS 78 - HA ALA 75 far 0 100 0 - 5.3-6.3 HG LEU 76 - HA ALA 75 far 0 71 0 - 5.4-5.7 HB2 LEU 73 - HA ALA 75 far 0 60 0 - 7.3-8.3 HB2 ARG 27 - HA ALA 75 far 0 99 0 - 7.5-9.4 HG3 GLU 51 - HA ALA 75 far 0 68 0 - 9.1-10.7 HG2 GLU 51 - HA ALA 75 far 0 71 0 - 9.2-10.9 HB2 LYS 91 - HA ALA 75 far 0 97 0 - 9.4-27.9 QE MET 11 - HA ALA 75 far 0 93 0 - 9.6-18.9 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 6 assignments used, quality = 0.88: QD2 LEU 23 + HA ALA 72 OK 88 93 100 94 1.9-2.3 4478/2.1=50, 5668/2.9=32...(16) QD1 LEU 76 - HA ALA 72 far 0 87 0 - 4.4-5.3 HB3 LEU 30 - HA ALA 72 far 0 100 0 - 6.5-7.9 HD3 LYS 26 - HA ALA 72 far 0 100 0 - 7.7-11.5 QD1 LEU 87 - HA ALA 72 far 0 99 0 - 8.5-20.5 QD1 LEU 85 - HA ALA 72 far 0 98 0 - 9.3-19.1 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 3.1-4.7 5886=98, 2.5/4709=81...(19) HD3 PRO 81 - QD2 LEU 76 far 0 81 0 - 6.8-7.4 HD2 ARG 27 - QD2 LEU 76 far 0 99 0 - 7.2-8.4 HB2 PHE 57 - QD2 LEU 76 far 0 96 0 - 7.9-9.0 HD2 ARG 28 - QD2 LEU 76 far 0 90 0 - 9.1-12.4 Violated in 13 structures by 0.27 A. Peak 5770 from cnoeabs.peaks (2.90, 0.71, 23.37 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.94: HB3 PHE 80 + QD2 LEU 76 OK 94 99 95 100 2.9-4.8 2.5/4709=76, 1.8/5769=70...(20) HE3 LYS 14 - QD2 LEU 76 far 0 99 0 - 5.7-20.7 HE2 LYS 14 - QD2 LEU 76 far 0 97 0 - 6.6-20.3 HB2 ASN 24 - QD2 LEU 76 far 0 83 0 - 7.1-7.7 HB2 ASP 53 - QD2 LEU 76 far 0 100 0 - 7.7-10.2 Violated in 6 structures by 0.21 A. Peak 5771 from cnoeabs.peaks (2.50, 0.71, 23.37 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.88: HE2 LYS 26 + QD2 LEU 76 OK 69 97 80 90 3.0-5.7 3.9/6114=46...(8) HE3 LYS 26 + QD2 LEU 76 OK 60 93 80 80 1.9-4.9 3.9/6114=46, 4.9/6185=25...(6) Violated in 3 structures by 0.05 A. Peak 5772 from cnoeabs.peaks (2.05, 0.71, 23.37 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLU 22 + QD2 LEU 76 OK 85 90 95 99 1.9-5.1 4465=59, 1.8/4462=56...(14) HA ALA 75 - QD2 LEU 76 far 0 100 0 - 5.4-6.3 HB3 GLU 77 - QD2 LEU 76 far 0 90 0 - 6.4-6.9 HB2 MET 21 - QD2 LEU 76 far 0 99 0 - 7.6-8.7 QE MET 21 - QD2 LEU 76 far 0 100 0 - 7.8-9.2 HB2 GLN 55 - QD2 LEU 76 far 0 93 0 - 8.4-11.7 HG3 GLN 55 - QD2 LEU 76 far 0 95 0 - 8.5-11.4 Violated in 1 structures by 0.08 A. Peak 5773 from cnoeabs.peaks (1.25, 0.71, 23.37 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.97: HB3 LEU 23 + QD2 LEU 76 OK 96 97 100 98 2.3-3.4 4470=58, 587/4468=48...(14) HB2 LEU 79 + QD2 LEU 76 OK 23 100 30 77 4.2-4.9 4706/4709=46...(4) HG2 LYS 17 - QD2 LEU 76 far 0 97 0 - 6.9-10.8 HG3 LYS 17 - QD2 LEU 76 far 0 81 0 - 7.2-10.7 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 3.1-3.8 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 4.4-4.7 1007/869=93...(12) QD TYR 70 - HB2 LEU 76 far 0 90 0 - 8.8-10.0 H GLU 25 - HB2 LEU 76 far 0 87 0 - 9.1-10.4 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 4.1-4.7 4703=100, 4240/2.9=99...(27) H LYS 78 + HB2 LEU 76 OK 100 100 100 100 4.7-4.8 363/4077=87, 1097/2.9=79...(9) QE PHE 57 - HB2 LEU 76 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 5777 from cnoeabs.peaks (7.34, 1.46, 41.92 ppm; 5.70 A): 1 out of 2 assignments used, quality = 0.83: H ALA 75 + HB3 LEU 76 OK 83 83 100 100 5.9-6.1 1007/870=80, 5775/1.8=79...(13) H GLU 25 - HB3 LEU 76 far 0 73 0 - 8.6-9.7 Violated in 20 structures by 0.31 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 2.6-3.7 4701/2.9=98, 4709/3.1=97...(25) H LYS 78 + HB3 LEU 76 OK 99 99 100 100 5.0-5.5 363/359=88, 1097/2.9=77...(8) QE PHE 57 - HB3 LEU 76 far 0 100 0 - 8.2-8.6 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 4.0-4.6 1007/871=99, 1087/360=75...(12) H GLU 25 - HG LEU 76 far 0 100 0 - 6.9-8.4 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 3.4-4.3 4707/2.1=100...(20) H LYS 78 + HG LEU 76 OK 100 100 100 100 5.9-6.1 363/360=91, 1098/871=82...(7) QE PHE 57 - HG LEU 76 far 0 97 0 - 7.2-7.7 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 3.9-4.6 5786/2.1=93, 4707=71...(19) HD2 HIS 15 - QD1 LEU 76 far 5 93 5 - 5.5-15.4 H LYS 78 - QD1 LEU 76 far 0 85 0 - 6.0-6.3 QD PHE 57 - QD1 LEU 76 far 0 76 0 - 7.2-7.7 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 3 assignments used, quality = 0.97: H LEU 23 + QD2 LEU 76 OK 97 97 100 100 3.1-3.9 4468=94, 75/5772=55...(13) H ALA 72 - QD2 LEU 76 far 0 68 0 - 6.8-7.8 H ARG 28 - QD2 LEU 76 far 0 76 0 - 7.9-8.9 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 2 assignments used, quality = 0.99: H PHE 80 + QD2 LEU 76 OK 99 99 100 100 4.3-4.8 5882/3221=80...(10) HD21 ASN 24 - QD2 LEU 76 far 0 92 0 - 7.5-8.7 Violated in 1 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 = 0.89: H ASN 24 + QD2 LEU 76 OK 89 90 100 99 4.7-5.3 77/4468=80, 80/4470=67...(8) 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 1.8-2.2 4709=95, 4707/2.1=61...(20) H LYS 78 - QD2 LEU 76 far 0 98 0 - 5.5-6.0 QE PHE 57 - QD2 LEU 76 far 0 78 0 - 6.7-7.4 HD2 HIS 15 - QD2 LEU 76 far 0 73 0 - 6.8-16.6 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 1.9-2.9 2.2/4709=89, 4727=78...(23) 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 2.9-3.3 5882=94, 900/6111=56...(12) 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 5.2-5.5 3424/4701=93...(8) Violated in 8 structures by 0.01 A. Peak 5790 from cnoeabs.peaks (7.86, 3.87, 58.49 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.61: H PHE 80 + HA GLU 77 OK 61 99 100 61 4.0-4.3 5823/3.6=61 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 4 assignments used, quality = 0.99: H LEU 76 + HG3 GLU 77 OK 99 99 100 100 4.1-4.4 356/879=93, 870/5803=71...(8) H LEU 73 + HG3 GLU 77 OK 61 73 100 83 5.9-6.3 4.6/5794=50, 4.4/6103=42...(4) H ASP 82 - HG3 GLU 77 far 0 97 0 - 8.0-9.6 H LEU 76 - HG3 GLU 25 far 0 50 0 - 9.7-13.4 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 = 0.95: H LEU 76 + HG2 GLU 77 OK 93 93 100 100 3.6-3.9 356/3275=86, 1098/367=57...(8) H LEU 73 + HG2 GLU 77 OK 24 87 30 92 5.8-6.8 4.6/5795=56, 4.4/5804=46...(5) H ASP 82 - HG2 GLU 77 far 0 90 0 - 8.2-9.2 H GLY 29 - HG2 GLU 25 far 0 29 0 - 9.1-10.8 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 4.2-5.0 2.9/5798=95, 5795/1.8=94...(13) 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 4.0-4.8 2.9/5799=88, 5794/1.8=69...(15) Violated in 0 structures by 0.00 A. Peak 5798 from cnoeabs.peaks (4.14, 2.46, 36.55 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.94: HA ALA 74 + HG3 GLU 77 OK 94 95 100 100 2.4-4.2 5799/1.8=79, 4231/3.0=73...(9) HA MET 21 - HG3 GLU 25 poor 10 50 20 - 5.0-7.1 HB THR 83 - HG3 GLU 77 far 5 96 5 - 5.2-15.1 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 = 0.95: HA ALA 74 + HG2 GLU 77 OK 95 95 100 100 2.2-2.6 5798/1.8=78, 5722=75...(12) HA MET 21 - HG2 GLU 25 poor 17 58 30 - 4.4-8.5 HB THR 83 - HG2 GLU 77 far 0 96 0 - 6.8-14.9 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 12 assignments used, quality = 0.00: HG LEU 85 - HG3 GLU 77 poor 20 100 20 - 3.5-17.3 HG LEU 73 - HG3 GLU 77 poor 20 98 20 - 4.6-6.8 HB3 LEU 85 - HG3 GLU 77 lone 6 85 50 15 3.9-18.2 3.1/5801=6, ~5805=4...(4) HD3 LYS 91 - HG3 GLU 77 far 0 65 0 - 5.2-26.4 HB2 LEU 87 - HG3 GLU 77 far 0 97 0 - 5.8-24.3 HG LEU 87 - HG3 GLU 77 far 0 100 0 - 5.9-22.0 HD2 LYS 91 - HG3 GLU 77 far 0 63 0 - 5.9-27.5 HG LEU 23 - HG3 GLU 25 far 0 53 0 - 6.5-8.1 HD3 LYS 14 - HG3 GLU 77 far 0 65 0 - 6.9-26.2 HD2 LYS 14 - HG3 GLU 77 far 0 68 0 - 7.8-25.3 HB2 LEU 12 - HG3 GLU 77 far 0 97 0 - 9.7-17.4 HG LEU 23 - HG3 GLU 77 far 0 100 0 - 10.0-10.7 Violated in 13 structures by 0.34 A. Peak 5801 from cnoeabs.peaks (0.85, 2.46, 36.55 ppm; 4.55 A): 4 out of 11 assignments used, quality = 0.97: QD2 LEU 73 + HG3 GLU 77 OK 87 90 100 96 2.3-5.3 2.1/5802=46, 6105/1.8=41...(11) QD1 LEU 76 + HG3 GLU 77 OK 63 71 100 88 4.5-5.4 3.1/5803=54, 4080/879=42...(6) HD2 LYS 26 + HG3 GLU 25 OK 33 51 70 91 1.7-6.7 609/4.9=48, 3.0/5802=36...(10) QD2 LEU 85 + HG3 GLU 77 OK 22 85 35 75 2.1-16.3 3.1/5800=68, 5805/1.8=8...(5) QD2 LEU 87 - HG3 GLU 77 far 10 96 10 - 4.0-17.8 QB ALA 75 - HG3 GLU 77 far 0 95 0 - 5.8-6.2 QD1 LEU 76 - HG3 GLU 25 far 0 31 0 - 5.8-8.6 QD2 LEU 30 - HG3 GLU 25 far 0 46 0 - 7.8-9.5 QD2 LEU 73 - HG3 GLU 25 far 0 43 0 - 8.8-13.7 QB ALA 75 - HG3 GLU 25 far 0 46 0 - 8.8-11.2 QD2 LEU 85 - HG3 GLU 25 far 0 39 0 - 9.5-20.9 Violated in 0 structures by 0.00 A. Peak 5802 from cnoeabs.peaks (0.76, 2.46, 36.55 ppm; 3.93 A): 2 out of 13 assignments used, quality = 0.45: QD1 LEU 73 + HG3 GLU 77 OK 27 97 30 93 2.2-6.0 6103=44, 5705/879=39...(9) HG2 LYS 26 + HG3 GLU 25 OK 24 42 70 83 4.0-7.9 6103=35, 607/4.9=35...(9) QD1 LEU 23 - HG3 GLU 25 far 0 34 0 - 5.8-7.8 QD1 LEU 30 - HG3 GLU 25 far 0 52 0 - 6.3-7.8 QD1 LEU 23 - HG3 GLU 77 far 0 76 0 - 6.4-7.6 QD2 LEU 79 - HG3 GLU 77 far 0 83 0 - 6.7-8.2 QG1 VAL 20 - HG3 GLU 25 far 0 39 0 - 7.0-8.8 QD1 LEU 12 - HG3 GLU 77 far 0 85 0 - 7.7-14.2 QD1 LEU 12 - HG3 GLU 25 far 0 39 0 - 8.1-14.2 QD1 LEU 79 - HG3 GLU 77 far 0 63 0 - 8.2-8.9 HG2 LYS 26 - HG3 GLU 77 far 0 89 0 - 8.8-11.1 QD1 LEU 79 - HG3 GLU 25 far 0 27 0 - 9.1-11.6 QD1 LEU 30 - HG3 GLU 77 far 0 100 0 - 9.8-10.4 Violated in 15 structures by 0.15 A. Peak 5803 from cnoeabs.peaks (1.46, 2.46, 36.55 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 76 + HG3 GLU 77 OK 97 100 100 97 3.9-5.4 359/879=81, 870/5791=32...(8) HG3 LYS 78 - HG3 GLU 77 far 0 100 0 - 7.3-8.5 HG LEU 79 - HG3 GLU 77 far 0 90 0 - 7.8-9.6 HB3 LEU 76 - HG3 GLU 25 far 0 53 0 - 8.1-12.2 Violated in 19 structures by 0.10 A. Peak 5804 from cnoeabs.peaks (0.78, 2.22, 36.55 ppm; 4.21 A): 1 out of 8 assignments used, quality = 0.28: QD1 LEU 73 + HG2 GLU 77 OK 28 100 30 94 3.3-7.1 5705/3275=45...(9) HG2 LYS 26 - HG2 GLU 25 poor 18 31 65 87 4.7-7.8 5802/1.8=37, 4.9/94=35...(9) QD2 LEU 79 - HG2 GLU 77 far 0 98 0 - 5.4-7.2 QD1 LEU 30 - HG2 GLU 25 far 0 59 0 - 5.9-7.3 QD1 LEU 23 - HG2 GLU 77 far 0 96 0 - 6.0-7.2 QD1 LEU 23 - HG2 GLU 25 far 0 54 0 - 6.3-7.7 QD1 LEU 30 - HG2 GLU 77 far 0 99 0 - 9.1-9.9 HG2 LYS 26 - HG2 GLU 77 far 0 63 0 - 9.5-10.9 Violated in 16 structures by 1.81 A. Peak 5805 from cnoeabs.peaks (0.85, 2.22, 36.55 ppm; 4.74 A): 3 out of 10 assignments used, quality = 0.92: QB ALA 75 + HG2 GLU 77 OK 85 95 100 90 5.0-5.6 5716/5799=47...(7) HD2 LYS 26 + HG2 GLU 25 OK 36 59 65 93 2.0-6.8 609/94=55, 3.0/6104=32...(10) QD1 LEU 76 + HG2 GLU 77 OK 22 71 35 89 5.4-5.9 4080/3275=44, ~5803=43...(6) QD2 LEU 85 - HG2 GLU 77 poor 18 85 35 62 3.2-16.0 ~5800=51, 5801/1.8=9...(5) QD2 LEU 73 - HG2 GLU 77 far 9 90 10 - 3.5-6.4 QD2 LEU 87 - HG2 GLU 77 far 5 96 5 - 5.0-17.4 QD1 LEU 76 - HG2 GLU 25 far 0 36 0 - 6.8-8.0 QD2 LEU 30 - HG2 GLU 25 far 0 53 0 - 7.8-9.0 QB ALA 75 - HG2 GLU 25 far 0 53 0 - 9.3-10.8 QD2 LEU 73 - HG2 GLU 25 far 0 49 0 - 9.9-13.6 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 9 assignments used, quality = 0.00: HG LEU 73 - HG2 GLU 77 far 10 100 10 - 5.4-7.8 HG LEU 85 - HG2 GLU 77 far 5 97 5 - 4.4-17.0 HD3 LYS 91 - HG2 GLU 77 far 4 81 5 - 4.1-26.1 HD2 LYS 91 - HG2 GLU 77 far 4 78 5 - 4.9-27.1 HB3 LEU 85 - HG2 GLU 77 far 4 71 5 - 4.9-17.6 HG LEU 87 - HG2 GLU 77 far 0 99 0 - 6.7-21.6 HG LEU 23 - HG2 GLU 25 far 0 59 0 - 7.2-8.3 HB2 LEU 87 - HG2 GLU 77 far 0 89 0 - 7.4-23.8 HG LEU 23 - HG2 GLU 77 far 0 100 0 - 9.4-10.2 Violated in 17 structures by 0.76 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 4.1-4.7 6116/3.0=97, 896/3.6=97...(17) QD1 LEU 73 - HA LYS 78 far 10 100 10 - 7.0-10.8 QD1 LEU 23 - HA LYS 78 far 0 96 0 - 7.5-8.4 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 - 7.3-16.3 Violated in 20 structures by 5.60 A. Peak 5814 from cnoeabs.peaks (0.76, 1.70, 24.65 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.83: QD2 LEU 79 + HG2 LYS 78 OK 83 83 100 100 1.8-4.4 5815/1.8=70, 6116/2.8=57...(14) QD1 LEU 79 - HG2 LYS 78 poor 13 63 20 - 3.9-6.8 QD1 LEU 23 - HG2 LYS 78 far 0 76 0 - 6.2-9.2 QD1 LEU 73 - HG2 LYS 78 far 0 97 0 - 7.6-11.2 QD1 LEU 30 - HG2 LYS 78 far 0 100 0 - 8.9-11.4 Violated in 12 structures by 0.08 A. Peak 5815 from cnoeabs.peaks (0.78, 1.46, 24.65 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 79 + HG3 LYS 78 OK 99 100 100 99 2.0-4.1 5814/1.8=46, 6116/2.8=45...(15) QD1 LEU 23 - HG3 LYS 78 far 0 99 0 - 7.0-8.7 QD1 LEU 73 - HG3 LYS 78 far 0 100 0 - 7.9-11.4 QD1 LEU 30 - HG3 LYS 78 far 0 97 0 - 9.5-11.2 Violated in 3 structures by 0.07 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 2.2-3.8 5815/2.9=79, 5817/1.8=72...(12) QD1 LEU 23 - HD3 LYS 78 far 0 99 0 - 7.6-9.4 QD1 LEU 73 - HD3 LYS 78 far 0 100 0 - 9.1-12.6 QD1 LEU 30 - HD3 LYS 78 far 0 97 0 - 9.7-11.4 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 1.8-4.1 5815/2.9=73...(11) QD1 LEU 23 - HD2 LYS 78 far 0 87 0 - 6.9-9.0 QD1 LEU 73 - HD2 LYS 78 far 0 99 0 - 8.5-12.3 QD1 LEU 30 - HD2 LYS 78 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 5818 from cnoeabs.peaks (2.20, 4.26, 56.85 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.80: HG2 GLU 77 + HA LYS 78 OK 80 81 100 99 4.3-5.5 367/2.9=61, ~4086=56...(9) Violated in 1 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 3.9-5.6 2.9/372=94, 3413/6116=80...(15) Violated in 4 structures by 0.10 A. Peak 5821 from cnoeabs.peaks (3.99, 1.70, 24.65 ppm; 5.51 A): 1 out of 3 assignments used, quality = 0.89: HA LEU 79 + HG2 LYS 78 OK 89 89 100 100 3.1-6.0 2.9/373=89, 5822/1.8=81...(16) HA ALA 72 - HG2 LYS 78 far 0 63 0 - 8.9-10.9 HA ALA 71 - HG2 LYS 78 far 0 76 0 - 9.2-10.8 Violated in 16 structures by 0.24 A. Peak 5822 from cnoeabs.peaks (4.00, 1.46, 24.65 ppm; 5.10 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 79 + HG3 LYS 78 OK 100 100 100 100 3.0-5.6 3383/5815=93...(17) Violated in 17 structures by 0.27 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 3.1-4.7 4675/1.8=91, 5826/2.8=78...(22) HZ PHE 80 - HB2 LYS 78 far 0 100 0 - 8.1-10.5 Violated in 3 structures by 0.02 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 2.2-4.7 4675=100, 2.2/4660=86...(24) HZ PHE 80 - HB3 LYS 78 far 0 100 0 - 8.1-11.0 Violated in 1 structures by 0.02 A. Peak 5826 from cnoeabs.peaks (6.93, 1.70, 24.65 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.80: HZ PHE 57 + HG2 LYS 78 OK 80 100 80 100 2.0-5.5 2.2/4662=69, 4677=66...(24) HZ PHE 80 - HG2 LYS 78 far 0 99 0 - 7.9-11.8 Violated in 14 structures by 0.44 A. Peak 5827 from cnoeabs.peaks (6.91, 1.46, 24.65 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.85: HZ PHE 57 + HG3 LYS 78 OK 85 85 100 100 2.1-5.2 5872/5815=74, ~4662=72...(26) HD22 ASN 90 - HG3 LYS 78 far 0 73 0 - 7.6-32.0 HZ PHE 80 - HG3 LYS 78 far 0 92 0 - 8.3-11.5 Violated in 3 structures by 0.04 A. Peak 5828 from cnoeabs.peaks (6.93, 1.92, 28.25 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 57 + HD2 LYS 78 OK 95 100 95 100 2.4-5.6 5829/1.8=86...(21) HZ PHE 80 - HD2 LYS 78 far 0 100 0 - 8.4-11.3 Violated in 9 structures by 0.17 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 2.8-5.0 2.2/3347=81...(20) HZ PHE 80 - HD3 LYS 78 far 0 100 0 - 9.4-11.3 Violated in 5 structures by 0.07 A. Peak 5831 from cnoeabs.peaks (6.93, 3.09, 42.21 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: HZ PHE 57 + HE3 LYS 78 OK 100 100 100 100 2.6-5.7 5829/2.9=82, 5826/3.5=81...(16) HZ PHE 57 + HE2 LYS 78 OK 85 100 85 100 2.2-6.3 5829/2.9=82, 5826/3.5=81...(16) HZ PHE 80 - HE3 LYS 78 far 0 100 0 - 8.5-12.1 HZ PHE 80 - HE2 LYS 78 far 0 100 0 - 9.3-12.8 Violated in 1 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 = 0.88: HE21 GLN 55 + HE3 LYS 78 OK 82 100 90 92 2.4-6.6 5210=72, 5203/5849=33...(5) HE21 GLN 55 + HE2 LYS 78 OK 31 100 35 89 2.0-6.9 5210/1.8=59...(5) Violated in 5 structures by 0.07 A. Peak 5833 from cnoeabs.peaks (0.77, 3.09, 42.21 ppm; 4.32 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 79 + HE3 LYS 78 OK 92 92 100 100 2.0-4.7 5815/3.5=62, 5817/2.9=61...(13) QD2 LEU 79 + HE2 LYS 78 OK 92 92 100 100 2.3-5.2 5815/3.5=62, 5817/2.9=61...(13) QD1 LEU 23 - HE2 LYS 78 far 0 87 0 - 7.6-10.5 QD1 LEU 23 - HE3 LYS 78 far 0 87 0 - 7.7-10.4 QD1 LEU 73 - HE2 LYS 78 far 0 99 0 - 9.2-13.5 QD1 LEU 73 - HE3 LYS 78 far 0 99 0 - 9.6-13.7 QD1 LEU 30 - HE2 LYS 78 far 0 100 0 - 9.7-12.7 QD1 LEU 30 - HE3 LYS 78 far 0 100 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 5838 from cnoeabs.peaks (1.99, 1.25, 42.76 ppm; 6.20 A): 1 out of 4 assignments used, quality = 0.99: HB2 LYS 78 + HB2 LEU 79 OK 99 99 100 100 4.6-6.1 371/892=98, 882/5809=84...(16) HB3 PRO 81 - HB2 LEU 79 far 0 90 0 - 7.4-8.8 HB2 GLU 77 - HB2 LEU 79 far 0 65 0 - 7.8-8.3 HB2 PRO 19 - HB2 LEU 79 far 0 99 0 - 10.0-11.5 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 = 0.84: QG1 VAL 52 + HB2 LEU 79 OK 63 63 100 100 3.8-4.8 4725/4724=84...(16) QG2 VAL 52 + HB2 LEU 79 OK 57 76 75 100 4.5-6.4 5834/892=76, ~5132=49...(16) QD2 LEU 23 - HB2 LEU 79 poor 14 100 35 39 5.5-6.9 5896/4724=23, 2.1/3390=19 QD1 LEU 87 - HB2 LEU 79 far 4 76 5 - 6.1-19.0 HD3 LYS 26 - HB2 LEU 79 far 0 87 0 - 7.8-9.6 QD1 LEU 85 - HB2 LEU 79 far 0 68 0 - 8.1-17.3 HB3 LEU 30 - HB2 LEU 79 far 0 87 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 5840 from cnoeabs.peaks (1.87, 4.01, 55.46 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: HB3 LYS 78 + HA LEU 79 OK 100 100 100 100 3.9-5.6 372/2.9=91, 5819=88...(15) HG2 PRO 81 + HA LEU 79 OK 39 99 40 98 5.0-6.3 2.3/5841=78, 2.3/5917=57...(6) 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 4 assignments used, quality = 0.97: HD3 PRO 81 + HA LEU 79 OK 97 97 100 100 3.3-4.5 5916=84, 5906/3.6=65...(9) HB2 PHE 80 - HA LEU 79 far 0 96 0 - 6.0-6.5 HD2 ARG 27 - HA LEU 79 far 0 87 0 - 7.4-10.0 HB2 PHE 57 - HA LEU 79 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 5842 from cnoeabs.peaks (0.93, 0.38, 42.76 ppm; 5.47 A): 2 out of 5 assignments used, quality = 0.95: QG1 VAL 52 + HB3 LEU 79 OK 87 87 100 100 3.8-5.1 4725/4728=85...(16) QG2 VAL 52 + HB3 LEU 79 OK 61 95 65 100 5.0-7.1 5834/893=71, ~5132=53...(15) QD2 LEU 23 - HB3 LEU 79 far 0 95 0 - 6.6-7.9 HD3 LYS 26 - HB3 LEU 79 far 0 63 0 - 9.2-10.8 HB3 LEU 30 - HB3 LEU 79 far 0 63 0 - 9.5-12.4 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 5 assignments used, quality = 0.92: HA LYS 78 + QD2 LEU 79 OK 92 92 100 100 4.1-4.7 3.6/896=77, 3.7/5815=71...(17) HA ASP 53 - QD2 LEU 79 far 10 100 10 - 5.2-6.7 HA LEU 85 - QD2 LEU 79 far 0 87 0 - 6.9-16.1 HA LEU 30 - QD2 LEU 79 far 0 90 0 - 7.4-9.1 HA LEU 87 - QD2 LEU 79 far 0 100 0 - 8.2-18.5 Violated in 2 structures by 0.00 A. Peak 5844 from cnoeabs.peaks (4.26, 0.74, 26.10 ppm; 5.14 A): 2 out of 4 assignments used, quality = 1.00: HA VAL 52 + QD1 LEU 79 OK 99 99 100 100 4.4-5.1 3.2/5132=67...(13) HA ASP 53 + QD1 LEU 79 OK 63 63 100 100 4.0-5.4 3.0/5846=87, 3.0/5845=79...(8) HA LYS 78 - QD1 LEU 79 far 5 98 5 - 5.6-6.6 HA LEU 85 - QD1 LEU 79 far 0 99 0 - 7.8-17.6 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 3 assignments used, quality = 1.00: HB2 ASP 53 + QD1 LEU 79 OK 100 100 100 100 1.9-4.1 1.8/5846=89, 5140=68...(11) HB3 PHE 80 - QD1 LEU 79 far 0 95 0 - 5.9-6.8 HB2 ASN 24 - QD1 LEU 79 far 0 71 0 - 9.9-11.5 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 2.0-3.4 5142=91, 1.8/5845=61...(10) Violated in 0 structures by 0.00 A. Peak 5847 from cnoeabs.peaks (2.16, 0.74, 26.10 ppm; 3.41 A): 2 out of 2 assignments used, quality = 0.96: HB VAL 52 + QD1 LEU 79 OK 93 100 95 98 2.3-4.4 5117=58, 2.1/5132=58...(16) HG2 GLN 55 + QD1 LEU 79 OK 49 100 55 89 2.7-4.9 1.8/5182=31, 5117=30...(11) Violated in 0 structures by 0.00 A. Peak 5848 from cnoeabs.peaks (2.04, 0.74, 26.10 ppm; 3.87 A): 3 out of 5 assignments used, quality = 0.96: HA ALA 75 + QD1 LEU 79 OK 82 89 95 97 3.9-5.0 5764=79, 5746/895=40...(8) HG3 GLN 55 + QD1 LEU 79 OK 53 100 55 96 2.7-5.5 5193/5866=46, 5182=45...(10) HB2 GLN 55 + QD1 LEU 79 OK 48 100 50 97 2.6-5.7 5186/4666=50, 5170=40...(13) HB2 LEU 23 - QD1 LEU 79 far 0 85 0 - 6.7-8.8 HG2 GLU 49 - QD1 LEU 79 far 0 85 0 - 9.0-10.1 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 2.0-4.7 3.5/5815=74, 2.9/5816=68...(13) HE2 LYS 78 + QD2 LEU 79 OK 100 100 100 100 2.3-5.2 3.5/5815=74, 2.9/5816=68...(13) 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 2.7-5.0 5845/2.1=88, 1.8/5851=86...(9) HB3 PHE 80 - QD2 LEU 79 far 0 95 0 - 6.4-7.1 Violated in 0 structures by 0.00 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 3.3-4.5 5142/2.1=91, 1.8/5850=74...(10) HB3 PHE 57 - QD2 LEU 79 far 4 83 5 - 5.2-7.3 HE3 LYS 56 - QD2 LEU 79 far 0 63 0 - 7.9-10.2 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 = 0.99: HG2 GLN 55 + QD2 LEU 79 OK 96 96 100 100 2.1-4.0 3.5/5203=91, 3.5/5204=85...(11) HB VAL 52 + QD2 LEU 79 OK 73 99 75 99 2.9-6.6 ~5132=62, 5847/2.1=60...(12) Violated in 0 structures by 0.00 A. Peak 5856 from cnoeabs.peaks (7.19, 1.25, 42.76 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 80 + HB2 LEU 79 OK 99 99 100 100 3.0-3.6 4706=99, 2.2/4724=80...(16) H LYS 78 + HB2 LEU 79 OK 45 100 45 100 4.6-5.1 369/892=77, 5811/3.1=52...(10) QE PHE 57 - HB2 LEU 79 far 0 90 0 - 5.2-5.9 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 3.2-3.6 4724=97, 4728/1.8=91...(23) 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 3.7-4.7 2.2/5857=99...(13) HZ PHE 57 + HB2 LEU 79 OK 99 99 100 100 5.0-5.7 5872/3.1=100...(17) Violated in 0 structures by 0.00 A. Peak 5859 from cnoeabs.peaks (7.20, 4.01, 55.46 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 80 + HA LEU 79 OK 100 100 100 100 4.4-5.2 4706/2.9=72, 5861/2.9=64...(16) H LYS 78 - HA LEU 79 far 15 100 15 - 5.1-5.4 QE PHE 57 - HA LEU 79 far 0 97 0 - 5.5-6.1 Violated in 20 structures by 0.54 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 3.1-4.3 4706/1.8=86, 2.2/4728=76...(13) QE PHE 57 - HB3 LEU 79 far 0 90 0 - 5.5-6.3 H LYS 78 - HB3 LEU 79 far 0 100 0 - 6.1-6.4 Violated in 1 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 2.8-4.2 4728=100, 4724/1.8=97...(19) 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 4.1-4.7 2.2/4728=98, ~4724=87...(11) HZ PHE 57 + HB3 LEU 79 OK 100 100 100 100 5.1-6.0 5872/3.1=96, 5865/3.0=84...(15) 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: QD PHE 80 + HG LEU 79 OK 95 95 100 100 4.8-5.3 4706/3.0=79, 5861/3.0=74...(16) H LYS 78 + HG LEU 79 OK 93 98 95 100 4.3-6.3 369/894=92, 5811/2.1=81...(12) QE PHE 57 + HG LEU 79 OK 78 78 100 100 3.2-4.2 5866/2.1=91, 2.2/5865=88...(21) HD2 HIS 15 - HG LEU 12 far 0 44 0 - 6.6-11.8 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 2 assignments used, quality = 0.93: HZ PHE 57 + HG LEU 79 OK 93 93 100 100 2.7-4.8 5872/2.1=87, 4732=57...(18) HZ PHE 80 - HG LEU 79 far 5 97 5 - 4.6-6.6 Violated in 1 structures by 0.03 A. Peak 5866 from cnoeabs.peaks (7.20, 0.74, 26.10 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.96: QE PHE 57 + QD1 LEU 79 OK 96 97 100 100 2.5-3.6 4666=88, 5870/2.1=33...(27) QD PHE 80 - QD1 LEU 79 far 0 100 0 - 4.4-4.7 H LYS 78 - QD1 LEU 79 far 0 100 0 - 5.5-5.9 Violated in 9 structures by 0.06 A. Peak 5867 from cnoeabs.peaks (6.91, 0.74, 26.10 ppm; 3.95 A): 2 out of 2 assignments used, quality = 0.98: HZ PHE 80 + QD1 LEU 79 OK 87 92 95 99 3.3-5.2 2.2/5868=70, 4729=38...(16) HZ PHE 57 + QD1 LEU 79 OK 85 85 100 100 2.8-4.1 2.2/5866=84, 5872/2.1=76...(21) 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 3.5-4.1 4724/3.1=57, 4728/3.1=49...(20) Violated in 1 structures by 0.01 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 1.9-3.6 5204=98, 1.7/5203=92...(8) Violated in 0 structures by 0.00 A. Peak 5870 from cnoeabs.peaks (7.19, 0.78, 21.77 ppm; 3.53 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 57 + QD2 LEU 79 OK 90 90 100 100 2.0-3.5 5866/2.1=73, 2.2/5872=68...(27) H LYS 78 + QD2 LEU 79 OK 69 100 70 99 3.7-5.0 369/896=59, 883/6116=41...(14) QD PHE 80 - QD2 LEU 79 far 0 99 0 - 5.0-5.5 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 1.8-2.4 5865/2.1=47, ~5866=37...(21) HZ PHE 80 - QD2 LEU 79 far 0 100 0 - 5.4-6.4 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 2 assignments used, quality = 1.00: HE21 GLN 55 + QD2 LEU 79 OK 100 100 100 100 1.8-3.4 5203=100, 1.7/5204=75...(8) QD TYR 32 - QD2 LEU 79 far 0 87 0 - 9.1-11.2 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 = 0.93: QE PHE 80 + QD1 LEU 23 OK 93 100 100 93 1.9-2.8 2.2/4483=63, 4726=46...(10) 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 3424/5859=84...(11) 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 4.4-4.7 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 2.1-3.0 5909=94, 1.8/5908=60...(12) 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 3.0-4.9 4240/2.5=89, 6112=86...(15) HA LEU 23 - HB2 PHE 80 far 0 97 0 - 6.4-8.4 HA ALA 72 - HB2 PHE 80 far 0 85 0 - 9.5-11.7 Violated in 14 structures by 0.35 A. Peak 5884 from cnoeabs.peaks (2.52, 3.18, 38.95 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.40: HE2 LYS 26 + HB2 PHE 80 OK 40 100 40 100 4.5-7.9 4531=94, 5889/1.8=88...(8) HE3 LYS 26 - HB2 PHE 80 far 15 100 15 - 4.7-7.5 Violated in 17 structures by 1.40 A. Peak 5885 from cnoeabs.peaks (0.86, 3.18, 38.95 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.34: QD1 LEU 76 + HB2 PHE 80 OK 34 85 40 100 5.0-6.6 2.1/5769=96, ~5770=77...(15) QD2 LEU 85 - HB2 PHE 80 far 4 71 5 - 4.4-15.7 QD1 LEU 85 - HB2 PHE 80 far 3 63 5 - 4.9-14.4 QB ALA 75 - HB2 PHE 80 far 0 99 0 - 6.2-7.8 HD2 LYS 26 - HB2 PHE 80 far 0 96 0 - 6.3-8.1 QD2 LEU 73 - HB2 PHE 80 far 0 78 0 - 7.5-11.3 QD2 LEU 87 - HB2 PHE 80 far 0 87 0 - 8.5-16.6 QD2 LEU 30 - HB2 PHE 80 far 0 99 0 - 9.1-10.1 Violated in 17 structures by 0.80 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 3.1-4.7 5769=100, 4709/2.5=81...(19) QD1 LEU 79 - HB2 PHE 80 far 0 81 0 - 6.1-6.8 QG1 VAL 50 - HB2 PHE 80 far 0 85 0 - 9.3-11.3 Violated in 13 structures by 0.25 A. Peak 5887 from cnoeabs.peaks (0.72, 2.91, 38.95 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 76 + HB3 PHE 80 OK 99 99 100 100 2.9-4.8 5770=98, 4709/2.5=80...(20) HG2 LYS 26 - HB3 PHE 80 poor 18 68 40 66 4.5-7.7 3.9/5889=47, 4517/4.4=16...(5) QD1 LEU 79 - HB3 PHE 80 far 0 92 0 - 5.9-6.8 QD1 LEU 12 - HB3 PHE 80 far 0 73 0 - 8.6-17.0 QG1 VAL 50 - HB3 PHE 80 far 0 71 0 - 9.4-11.1 Violated in 6 structures by 0.14 A. Peak 5888 from cnoeabs.peaks (0.87, 2.91, 38.95 ppm; 5.63 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 76 + HB3 PHE 80 OK 89 93 95 100 4.7-6.6 2.1/5770=98, 5885/1.8=91...(15) QB ALA 75 + HB3 PHE 80 OK 39 100 45 87 6.3-7.8 5.0/6111=70...(4) QD1 LEU 85 - HB3 PHE 80 far 11 76 15 - 5.9-14.3 HD2 LYS 26 - HB3 PHE 80 far 4 89 5 - 6.2-8.3 QD2 LEU 73 - HB3 PHE 80 far 0 65 0 - 6.6-9.9 QD1 LEU 87 - HB3 PHE 80 far 0 68 0 - 6.9-17.4 QD2 LEU 87 - HB3 PHE 80 far 0 76 0 - 8.3-15.5 QD2 LEU 30 - HB3 PHE 80 far 0 100 0 - 8.8-9.9 Violated in 6 structures by 0.12 A. Peak 5889 from cnoeabs.peaks (2.52, 2.91, 38.95 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.31: HE2 LYS 26 + HB3 PHE 80 OK 31 97 35 92 4.5-7.5 5884/1.8=64, 4702/2.5=29...(8) HE3 LYS 26 - HB3 PHE 80 far 15 99 15 - 4.7-7.4 Violated in 20 structures by 1.83 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 4.2-5.1 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; 4.16 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 76 + HB3 PHE 80 OK 96 96 100 100 2.9-4.9 6111=95, 4701/2.5=84...(15) HA LEU 23 - HB3 PHE 80 far 0 81 0 - 6.4-8.2 HA ALA 72 - HB3 PHE 80 far 0 98 0 - 9.7-11.5 Violated in 6 structures by 0.19 A. Peak 5893 from cnoeabs.peaks (3.94, 7.03, 130.60 ppm; 5.13 A): 2 out of 4 assignments used, quality = 0.98: HA LEU 76 + QE PHE 80 OK 88 88 100 100 3.1-3.8 4240/2.2=100, 5774=99...(17) HA LEU 23 + QE PHE 80 OK 87 88 100 99 2.7-4.6 3.9/5874=82...(13) HA ALA 72 - QE PHE 80 far 0 57 0 - 6.9-8.1 HA LEU 73 - QE PHE 80 far 0 59 0 - 7.1-8.2 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 7 assignments used, quality = 0.97: HB3 LYS 26 + QE PHE 80 OK 83 83 100 100 2.1-2.8 1.8/4723=87, 4516=74...(17) HG3 ARG 27 + QE PHE 80 OK 82 83 100 100 2.4-5.3 1.8/4722=84, ~4542=62...(15) QB ALA 72 - QE PHE 80 far 8 79 10 - 6.0-7.4 HB2 LEU 85 - QE PHE 80 far 0 87 0 - 8.9-18.9 QB ALA 71 - QE PHE 80 far 0 80 0 - 9.4-10.3 HD3 LYS 17 - QE PHE 80 far 0 89 0 - 9.6-14.3 HB3 LEU 87 - QE PHE 80 far 0 57 0 - 9.8-20.0 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 3.2-3.6 5857=100, 4706/2.2=91...(23) HB3 LEU 23 + QE PHE 80 OK 83 84 100 100 4.2-5.7 3.1/5874=87...(9) Violated in 0 structures by 0.00 A. Peak 5896 from cnoeabs.peaks (0.93, 7.03, 130.60 ppm; 4.23 A): 3 out of 5 assignments used, quality = 0.95: QD2 LEU 23 + QE PHE 80 OK 71 80 90 99 4.3-5.3 2.1/5874=89, ~4483=55...(8) QG1 VAL 52 + QE PHE 80 OK 71 72 100 99 3.6-4.5 5105=87, 4730/2.2=59...(11) QG2 VAL 52 + QE PHE 80 OK 43 80 55 98 4.4-5.5 2.1/5105=85, ~4730=37...(13) HD3 LYS 26 - QE PHE 80 far 5 50 10 - 3.6-6.0 HB3 LEU 30 - QE PHE 80 far 0 50 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 5897 from cnoeabs.peaks (0.78, 7.03, 130.60 ppm; 3.83 A): 3 out of 5 assignments used, quality = 0.92: QD1 LEU 23 + QE PHE 80 OK 81 81 100 100 1.9-2.8 5874=95, 4483/2.2=73...(11) HG2 LYS 26 + QE PHE 80 OK 46 50 100 92 2.5-3.8 2.9/4723=50, 2.9/4516=31...(11) QD1 LEU 30 + QE PHE 80 OK 20 87 35 67 4.0-5.3 2.1/4594=36...(8) QD2 LEU 79 - QE PHE 80 far 0 85 0 - 4.9-5.5 QD1 LEU 73 - QE PHE 80 far 0 89 0 - 8.5-10.3 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 1.9-2.9 5787=97, 4709/2.2=96...(23) QG1 VAL 50 - QE PHE 80 far 0 85 0 - 6.6-7.7 QG2 VAL 20 - QE PHE 80 far 0 59 0 - 8.6-9.9 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 2.8-4.2 5862=99, 5861/2.2=93...(19) Violated in 0 structures by 0.00 A. Peak 5901 from cnoeabs.peaks (1.78, 7.20, 132.93 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.53: HB2 ARG 27 + QD PHE 80 OK 53 100 55 96 5.3-7.2 ~4722=53, ~4541=42...(8) HD3 LYS 78 - QD PHE 80 far 0 99 0 - 7.6-9.0 QB ALA 74 - QD PHE 80 far 0 100 0 - 7.9-8.2 HB2 LEU 73 - QD PHE 80 far 0 75 0 - 8.2-8.9 HB3 GLN 55 - QD PHE 80 far 0 65 0 - 9.2-11.1 Violated in 20 structures by 0.95 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 3.9-4.6 2.1/4709=100...(19) QB ALA 75 + QD PHE 80 OK 89 92 100 97 4.7-5.2 5.0/4240=66, 3.6/4714=43...(9) HD3 LYS 26 + QD PHE 80 OK 41 91 45 99 4.7-6.3 ~5889=49, ~5884=46...(12) QD1 LEU 85 - QD PHE 80 far 10 99 10 - 5.4-14.4 QD1 LEU 87 - QD PHE 80 far 0 97 0 - 6.5-16.0 QD2 LEU 30 - QD PHE 80 far 0 92 0 - 6.7-7.4 HB3 LEU 30 - QD PHE 80 far 0 91 0 - 9.1-11.1 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 6 assignments used, quality = 1.00: QD1 LEU 79 + QD PHE 80 OK 97 97 100 100 4.4-4.7 5868/2.2=84, 3.1/4706=74...(14) QD2 LEU 76 + QD PHE 80 OK 96 96 100 100 1.8-2.2 2.1/4707=91, 5786=89...(20) HG2 LYS 26 + QD PHE 80 OK 77 80 100 97 2.9-5.1 ~4723=47, ~4514=38...(12) QD1 LEU 12 - QD PHE 80 far 0 84 0 - 8.0-15.0 QG2 VAL 20 - QD PHE 80 far 0 100 0 - 9.6-10.3 QG1 VAL 20 - QD PHE 80 far 0 84 0 - 9.8-10.5 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 4.0-5.7 379/5906=94, 2.9/5841=84...(10) H LEU 87 - HD3 PRO 81 far 5 100 5 - 6.3-18.4 Violated in 2 structures by 0.01 A. Peak 5906 from cnoeabs.peaks (7.86, 3.16, 50.06 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H PHE 80 + HD3 PRO 81 OK 100 100 100 100 3.1-4.1 5879/1.8=78, 3.0/5908=65...(16) Violated in 3 structures by 0.02 A. Peak 5907 from cnoeabs.peaks (7.19, 3.16, 50.06 ppm; 5.09 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 80 + HD3 PRO 81 OK 99 99 100 100 4.1-5.1 5910/1.8=87...(8) H LYS 78 + HD3 PRO 81 OK 78 100 85 92 4.9-6.8 5823/5906=62...(3) QE PHE 57 - HD3 PRO 81 far 0 90 0 - 7.3-9.3 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 2.1-3.0 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 2.1-3.0 5880=99, 5908/1.8=62...(12) Violated in 0 structures by 0.00 A. Peak 5910 from cnoeabs.peaks (7.19, 3.38, 50.06 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 80 + HD2 PRO 81 OK 98 99 100 99 4.0-5.1 4584/5880=81...(7) H LYS 78 - HD2 PRO 81 far 15 100 15 - 5.0-6.8 QE PHE 57 - HD2 PRO 81 far 0 90 0 - 7.6-9.1 Violated in 3 structures by 0.02 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 3.2-4.1 5879=98, 5906/1.8=77...(14) Violated in 10 structures by 0.03 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 4.1-5.8 379/5879=98, 5905/1.8=85...(9) H LEU 87 - HD2 PRO 81 far 5 98 5 - 6.3-19.1 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 4.2-4.7 5880/2.3=99, 5914/1.8=80...(11) HA PHE 80 - HG3 PRO 84 far 0 58 0 - 8.9-12.7 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 4.2-4.8 5880/2.3=100...(11) 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 1 assignment used, quality = 0.00: H ALA 89 - HA PRO 81 far 0 100 0 - 7.6-22.7 Violated in 20 structures by 11.14 A. 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 3.3-4.5 5841=97, 3.6/5906=72...(9) 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 3.4-4.6 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 2.6-3.2 6049=98, 3.0/3465=14 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 4 36 10 - 5.0-11.6 HD2 PRO 84 - HB2 PRO 81 far 0 73 0 - 7.0-9.9 Violated in 19 structures by 2.34 A. Peak 5920 from cnoeabs.peaks (4.39, 2.58, 40.95 ppm; 5.11 A): 1 out of 5 assignments used, quality = 0.68: HA PRO 81 + HB3 ASP 82 OK 68 72 100 95 4.6-5.5 3.6/906=89, 5930/396=59 HA TYR 70 - HB3 ASP 88 far 5 100 5 - 5.2-33.1 HA PRO 81 - HB3 ASP 88 far 0 81 0 - 6.5-20.6 HA PRO 84 - HB3 ASP 82 far 0 60 0 - 7.8-9.0 HA PRO 84 - HB3 ASP 88 far 0 68 0 - 7.9-13.5 Violated in 11 structures by 0.19 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 2.3-2.4 5946=93, 1.8/5932=65...(13) 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 2 assignments used, quality = 1.00: HD3 PRO 84 + HA THR 83 OK 100 100 100 100 2.2-2.3 5947=87, 1.8/5931=67...(13) HA2 GLY 16 - HA THR 83 far 0 99 0 - 9.4-23.4 Violated in 0 structures by 0.00 A. Peak 5933 from cnoeabs.peaks (3.80, 4.12, 69.71 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.95: HD2 PRO 84 + HB THR 83 OK 95 95 100 100 2.0-4.3 5953=94, 1.8/5934=84...(13) Violated in 18 structures by 0.13 A. Peak 5934 from cnoeabs.peaks (3.66, 4.12, 69.71 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 84 + HB THR 83 OK 97 97 100 100 2.1-3.5 5952=81, 5939/2.1=66...(14) HA2 GLY 16 - HB THR 83 far 0 99 0 - 7.9-25.0 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 4.0-5.9 2.3/5934=100...(13) HB2 LEU 76 - HB THR 83 poor 18 100 75 23 5.8-15.6 3.1/5936=16, ~6115=5 HB3 PRO 81 - HB THR 83 far 12 81 15 - 6.7-9.1 HG3 PRO 81 - HB THR 83 far 9 60 15 - 3.9-9.5 HB2 GLU 77 - HB THR 83 lone 3 97 40 7 6.0-12.6 4454/5936=4 HB3 GLU 22 - HB THR 83 far 0 99 0 - 9.2-19.6 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 = 0.48: QD1 LEU 85 + HB THR 83 OK 48 76 90 70 1.9-7.4 4.7/5942=65, 4360/5933=11 QD1 LEU 76 - HB THR 83 lone 14 93 75 19 5.3-14.3 3.1/5935=11, 6115/2.1=7 QD2 LEU 87 - HB THR 83 far 11 76 15 - 5.3-12.6 QD1 LEU 87 - HB THR 83 far 3 68 5 - 6.8-13.1 QD2 LEU 73 - HB THR 83 lone 1 65 40 6 5.7-15.9 6173/5935=3 HD2 LYS 26 - HB THR 83 far 0 89 0 - 8.9-17.2 QB ALA 75 - HB THR 83 far 0 100 0 - 9.1-15.7 Violated in 7 structures by 0.19 A. Peak 5937 from cnoeabs.peaks (1.96, 4.57, 59.45 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.97: HG3 PRO 84 + HA THR 83 OK 97 97 100 100 4.3-4.5 2.3/5931=92, 2.3/5932=92...(15) HB3 PRO 81 - HA THR 83 far 0 97 0 - 6.5-7.8 HB2 GLU 77 - HA THR 83 far 0 100 0 - 7.1-11.4 HB2 LEU 76 - HA THR 83 far 0 93 0 - 8.4-13.9 Violated in 20 structures by 0.30 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 2.7-4.7 5950=91, 1.8/5939=86...(13) HD3 PRO 19 - QG2 THR 83 far 0 81 0 - 9.2-17.2 Violated in 3 structures by 0.07 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 2.0-3.8 5951=88, 5934/2.1=69...(13) HA2 GLY 16 - QG2 THR 83 far 0 99 0 - 6.3-20.8 Violated in 3 structures by 0.02 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 - 4.3-11.1 H ALA 86 - QG2 THR 83 far 5 99 5 - 2.8-8.8 H ASP 88 - QG2 THR 83 far 0 99 0 - 5.7-13.5 H GLU 22 - QG2 THR 83 far 0 98 0 - 9.2-17.2 Violated in 17 structures by 1.78 A. Peak 5942 from cnoeabs.peaks (8.29, 4.12, 69.71 ppm; 5.67 A): 1 out of 2 assignments used, quality = 0.76: H LEU 85 + HB THR 83 OK 76 93 95 86 4.8-7.6 403/5952=66, 4.7/5936=37 H GLY 16 - HB THR 83 far 0 100 0 - 8.9-24.1 Violated in 16 structures by 0.37 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 4.3-5.0 4.8=100 H MET 11 - HD3 PRO 19 poor 13 44 30 - 4.8-10.5 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 4.6-5.0 4.8=100 H ALA 89 - HD3 PRO 84 far 0 98 0 - 9.0-17.4 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 4 assignments used, quality = 0.99: HA THR 83 + HD2 PRO 84 OK 99 99 100 100 2.3-2.4 5931=99, 5932/1.8=67...(13) HA HIS 10 - HD3 PRO 19 far 0 46 0 - 7.0-11.4 HA ASP 88 - HD3 PRO 19 far 0 37 0 - 8.7-31.3 HA ASP 88 - HD2 PRO 84 far 0 60 0 - 9.7-16.1 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 1 assignment used, quality = 0.99: HA THR 83 + HD3 PRO 84 OK 99 99 100 100 2.2-2.3 5932=99, 5931/1.8=71...(13) 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 4.4-4.5 5931/2.3=100...(14) 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...(15) HA THR 83 - HG3 PRO 81 far 9 59 15 - 4.3-9.1 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 7 assignments used, quality = 1.00: QG2 THR 83 + HD2 PRO 84 OK 100 100 100 100 2.7-4.7 5938=100, 5939/1.8=89...(13) HG2 LYS 14 - HD2 PRO 84 far 14 92 15 - 4.1-24.4 HG2 LYS 17 - HD3 PRO 19 far 0 50 0 - 5.5-8.9 HG2 LYS 14 - HD3 PRO 19 far 0 62 0 - 7.7-14.8 HD3 LYS 68 - HD3 PRO 19 far 0 68 0 - 9.0-11.8 QG2 THR 83 - HD3 PRO 19 far 0 72 0 - 9.2-17.2 HG3 LYS 26 - HD3 PRO 19 far 0 67 0 - 9.6-12.3 Violated in 3 structures by 0.05 A. Peak 5951 from cnoeabs.peaks (1.21, 3.67, 50.77 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 83 + HD3 PRO 84 OK 99 99 100 100 2.0-3.8 5939=96, 2.1/5934=69...(13) HG2 LYS 14 - HD3 PRO 84 far 10 100 10 - 3.2-23.0 Violated in 2 structures by 0.01 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 2.1-3.5 5934=97, 3.0/5932=72...(14) HA LYS 14 - HD3 PRO 84 far 0 71 0 - 5.8-22.2 Violated in 0 structures by 0.00 A. Peak 5953 from cnoeabs.peaks (4.12, 3.81, 50.77 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: HB THR 83 + HD2 PRO 84 OK 100 100 100 100 2.0-4.3 5933=93, 5934/1.8=83...(13) HA LYS 14 - HD2 PRO 84 far 0 85 0 - 6.8-23.7 HA MET 21 - HD3 PRO 19 far 0 44 0 - 7.0-8.6 HA LYS 14 - HD3 PRO 19 far 0 55 0 - 7.2-13.3 Violated in 18 structures by 0.14 A. Peak 5954 from cnoeabs.peaks (1.59, 4.37, 62.94 ppm; 4.65 A): 2 out of 6 assignments used, quality = 0.95: HB3 LEU 85 + HA PRO 84 OK 86 100 90 95 4.1-5.7 3585/397=82, 3.1/5955=56 HG LEU 85 + HA PRO 84 OK 65 93 75 93 3.0-6.5 2.1/5955=65, 5.1/397=59 HD2 LYS 14 - HA PRO 84 far 5 99 5 - 5.5-24.6 HB2 LEU 87 - HA PRO 84 far 5 99 5 - 3.7-12.8 HD3 LYS 14 - HA PRO 84 far 5 99 5 - 5.5-26.0 HG LEU 87 - HA PRO 84 far 4 85 5 - 3.0-12.9 Violated in 1 structures by 0.00 A. Peak 5955 from cnoeabs.peaks (0.88, 4.37, 62.94 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 85 + HA PRO 84 OK 95 96 100 99 2.2-4.3 5958/2.3=86, 4.7/397=77...(5) QD1 LEU 87 - HA PRO 84 far 5 92 5 - 4.5-11.1 QD1 LEU 76 - HA PRO 84 far 0 100 0 - 8.1-14.0 Violated in 0 structures by 0.00 A. Peak 5958 from cnoeabs.peaks (1.85, 0.89, 24.73 ppm; 4.27 A): 1 out of 11 assignments used, quality = 0.78: HB3 PRO 84 + QD1 LEU 85 OK 78 99 100 79 2.5-4.4 2.3/5955=51, 4116/4.7=46...(4) HG3 PRO 19 - QD1 LEU 87 poor 16 80 20 - 3.4-21.4 HG2 PRO 81 - QD1 LEU 87 far 9 93 10 - 2.1-17.8 HB3 LYS 78 - QD1 LEU 87 far 4 73 5 - 4.7-19.3 HB3 PRO 84 - QD1 LEU 87 far 0 98 0 - 6.1-11.7 HB2 GLU 22 - QD1 LEU 87 far 0 100 0 - 6.4-19.8 HG2 PRO 81 - QD1 LEU 85 far 0 93 0 - 6.6-13.1 HB3 LYS 78 - QD1 LEU 85 far 0 73 0 - 7.7-16.8 HB VAL 66 - QD1 LEU 87 far 0 100 0 - 8.1-28.7 HB2 GLU 22 - QD1 LEU 85 far 0 100 0 - 8.3-17.4 HG3 PRO 19 - QD1 LEU 85 far 0 81 0 - 8.6-18.5 Violated in 2 structures by 0.01 A. Peak 5959 from cnoeabs.peaks (7.98, 0.84, 23.25 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: H LYS 68 - QD2 LEU 87 far 0 94 0 - 10.0-25.8 Violated in 20 structures by 10.19 A. 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 87 far 0 69 0 - 8.5-23.9 Violated in 20 structures by 10.07 A. Peak 5962 from cnoeabs.peaks (1.58, 4.29, 51.91 ppm; 4.81 A): 3 out of 6 assignments used, quality = 0.97: HB3 LEU 85 + HA ALA 86 OK 89 95 95 99 4.4-6.1 ~406=58, ~405=48...(18) HB2 LEU 87 + HA ALA 86 OK 67 81 85 98 4.5-6.2 3.9/412=84, ~5963=35...(16) HG LEU 85 + HA ALA 86 OK 22 65 35 96 5.2-7.0 ~406=43, ~409=28...(13) HD3 LYS 14 - HA ALA 86 far 15 100 15 - 5.0-23.1 HD2 LYS 14 - HA ALA 86 far 10 99 10 - 4.4-24.9 HB2 LEU 12 - HA ALA 86 far 0 81 0 - 9.1-28.1 Violated in 1 structures by 0.00 A. Peak 5963 from cnoeabs.peaks (0.84, 1.34, 18.84 ppm; 3.53 A): 2 out of 10 assignments used, quality = 0.78: QD2 LEU 87 + QB ALA 86 OK 66 100 90 74 2.6-4.6 4.7/413=32, 410/2.9=17...(15) QD2 LEU 85 + QB ALA 86 OK 36 98 45 81 3.5-6.2 ~406=19, 410/2.9=19...(13) QD2 LEU 87 - QB ALA 89 far 13 83 15 - 3.6-8.0 QD2 LEU 73 - QB ALA 86 far 5 99 5 - 4.1-18.9 QD2 LEU 85 - QB ALA 89 far 0 79 0 - 4.5-9.8 QD2 LEU 73 - QB ALA 89 far 0 82 0 - 5.6-24.4 QG1 VAL 47 - QB ALA 89 far 0 55 0 - 6.3-29.3 QG2 VAL 47 - QB ALA 89 far 0 82 0 - 6.9-31.2 QB ALA 75 - QB ALA 89 far 0 57 0 - 7.3-20.2 QG2 ILE 35 - QB ALA 89 far 0 59 0 - 9.8-29.5 Violated in 8 structures by 0.02 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 3.9-4.3 2.1/5030=100...(19) QG2 VAL 20 + QD TYR 32 OK 82 82 100 100 3.1-4.2 2.1/4407=93, ~4408=87...(20) HG3 LYS 64 - QD TYR 32 far 0 97 0 - 7.2-9.5 QD2 LEU 76 - QD TYR 32 far 0 97 0 - 8.0-9.1 QD1 LEU 79 - QD TYR 32 far 0 67 0 - 9.0-10.3 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): 3 out of 3 assignments used, quality = 1.00: QD2 LEU 34 + QD PHE 46 OK 99 99 100 100 3.4-4.4 2.1/4811=100...(17) QG2 VAL 66 + QD PHE 46 OK 89 91 100 98 5.2-6.2 5395/5403=87...(4) QG2 THR 38 + QD PHE 46 OK 21 75 100 28 2.3-6.7 4776/4742=22, 3.2/4805=3 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 2.0-2.6 4754=83, 4769/4.0=55...(12) 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 5 assignments used, quality = 1.00: H SER 36 + QG2 VAL 47 OK 100 100 100 100 3.4-4.0 4754/2.1=93, 678/4765=64...(10) H SER 36 + QG1 VAL 47 OK 55 55 100 100 2.9-3.8 4754/2.1=93, 4769/3.9=59...(14) H LYS 44 - QG2 VAL 47 far 0 92 0 - 7.2-10.0 H LYS 44 - QG1 VAL 47 far 0 46 0 - 9.7-12.3 HD21 ASN 63 - QG2 VAL 47 far 0 65 0 - 9.8-11.2 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 2.6-3.6 2.1/5369=55, 5351/3.2=50...(17) HA ALA 60 + QG1 VAL 47 OK 37 37 100 100 3.4-4.0 5351/3.2=50, 5342/201=43...(17) 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 8 assignments used, quality = 0.96: H SER 36 + QG1 VAL 47 OK 92 92 100 100 2.9-3.8 4754/2.1=90, 4769/3.9=62...(14) H SER 36 + QG2 VAL 47 OK 46 46 100 100 3.4-4.0 4754/2.1=90, 2.9/4767=72...(10) H ASN 63 - QG2 VAL 47 far 0 33 0 - 5.8-7.9 H LYS 44 - QG2 VAL 47 far 0 33 0 - 7.2-10.0 H ASN 63 - QG1 VAL 47 far 0 71 0 - 7.2-9.1 H ALA 69 - QG1 VAL 47 far 0 68 0 - 7.9-8.6 H ALA 69 - QG2 VAL 47 far 0 31 0 - 8.7-9.2 H LYS 44 - QG1 VAL 47 far 0 71 0 - 9.7-12.3 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 3.4-4.0 5351/3.2=78, 5342/202=70...(17) HA ALA 60 + QG2 VAL 47 OK 50 50 100 100 2.6-3.6 5351/3.2=78, 2.1/5369=55...(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 3.8-4.3 5270=97, 264/5317=84...(15) HA GLN 58 - QG2 VAL 47 far 0 53 0 - 6.2-6.7 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 3.2-3.7 161/5970=89, 672/6036=82...(9) Violated in 0 structures by 0.00 A. Peak 5978 from cnoeabs.peaks (8.84, 0.82, 20.93 ppm; 4.16 A): 2 out of 2 assignments used, quality = 1.00: H GLY 59 + QG1 VAL 47 OK 100 100 100 100 2.2-2.8 5317=95, 5337/202=74...(19) H GLY 59 + QG2 VAL 47 OK 56 56 100 99 4.3-5.0 5317/2.1=86, 5335/3.2=55...(11) 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 3.6-4.0 674/4837=77, 5977/2.1=76...(13) H ILE 35 + QG2 VAL 47 OK 55 56 100 99 4.7-5.1 5977/2.1=76, 5980/3.9=62...(7) 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 2.2-2.8 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 - 7.0-8.6 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 - 8.4-9.9 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: HG2 GLN 55 + QE PHE 57 OK 99 99 100 100 2.9-4.9 2.9/5186=80, 1.8/5193=79...(24) HB VAL 52 + QE PHE 57 OK 94 99 95 100 2.0-5.8 2.1/4664=91, 6089/2.2=88...(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 2.0-4.8 5186=87, 1.8/5189=84...(24) HG3 GLN 55 + QE PHE 57 OK 83 83 100 100 1.9-4.8 5193=77, 2.9/5186=73...(23) HB2 LYS 78 + QE PHE 57 OK 69 69 100 100 2.0-3.2 1.8/4660=92, 2.8/4662=81...(21) HG2 GLU 49 - QE PHE 57 far 0 99 0 - 7.1-7.9 HB2 LEU 23 - QE PHE 57 far 0 99 0 - 8.0-9.4 HB3 GLU 49 - QE PHE 57 far 0 99 0 - 9.1-9.6 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 3 assignments used, quality = 0.87: HB3 LYS 78 + QE PHE 57 OK 87 87 100 100 2.3-2.8 2.8/4662=92, 5825/2.2=81...(21) HG2 PRO 81 - QE PHE 57 far 0 64 0 - 8.5-10.4 HB3 GLN 58 - QE PHE 57 far 0 99 0 - 9.2-9.5 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 2.0-4.0 1.8/5186=98, 5189=93...(21) QB ALA 74 + QE PHE 57 OK 92 92 100 100 3.5-4.8 5730/2.2=93, 5721/4.4=69...(10) HD3 LYS 78 + QE PHE 57 OK 76 76 100 100 3.4-4.6 2.9/4662=89, 3.7/4660=79...(21) HB2 ARG 27 - QE PHE 57 far 0 92 0 - 6.7-8.6 HB2 LEU 73 - QE PHE 57 far 0 97 0 - 8.5-9.8 QE MET 11 - QE PHE 57 far 0 98 0 - 9.9-18.4 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 1.9-3.7 5826/2.2=94, 2.8/4660=90...(22) HB2 LEU 30 - QE PHE 57 far 0 81 0 - 6.3-9.4 HB3 GLU 51 - QE PHE 57 far 0 61 0 - 6.4-7.8 HB3 LYS 91 - QE PHE 57 far 0 72 0 - 6.7-25.3 HB3 ARG 27 - QE PHE 57 far 0 93 0 - 6.9-9.5 HB3 LYS 31 - QE PHE 57 far 0 95 0 - 8.7-10.1 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 1.9-3.9 1.8/4662=98, 2.8/4660=97...(22) HG LEU 79 + QE PHE 57 OK 64 64 100 100 3.2-4.2 2.1/4666=98, ~5872=88...(17) HB3 LEU 76 - QE PHE 57 far 0 92 0 - 8.2-8.6 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 7 assignments used, quality = 0.94: QG2 VAL 52 + QE PHE 57 OK 81 81 100 100 1.9-4.3 4671/2.2=82, ~6089=70...(19) QG1 VAL 52 + QE PHE 57 OK 69 69 100 100 3.5-4.4 ~5104=81, ~6089=70...(20) QD2 LEU 23 - QE PHE 57 poor 20 98 100 20 4.3-5.8 4671/2.2=17, 5171/5186=1 QD1 LEU 87 - QE PHE 57 far 3 66 5 - 6.0-17.5 HB3 LEU 30 - QE PHE 57 far 0 79 0 - 6.5-9.1 QD1 LEU 85 - QE PHE 57 far 0 58 0 - 9.1-17.1 HD3 LYS 26 - QE PHE 57 far 0 79 0 - 9.9-13.0 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 6 assignments used, quality = 0.99: QD1 LEU 79 + QE PHE 57 OK 99 99 100 100 2.5-3.6 5866=90, ~5872=64...(27) QD1 LEU 30 - QE PHE 57 far 0 61 0 - 5.7-6.8 QD2 LEU 76 - QE PHE 57 far 0 66 0 - 6.7-7.4 QG2 VAL 20 - QE PHE 57 far 0 94 0 - 9.2-10.0 HG2 LYS 26 - QE PHE 57 far 0 98 0 - 9.7-10.9 QG1 VAL 20 - QE PHE 57 far 0 99 0 - 9.7-10.9 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 - 7.2-8.0 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 poor 17 85 20 - 4.6-10.1 Violated in 19 structures by 2.29 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; 4.28 A): 2 out of 6 assignments used, quality = 0.92: QG2 VAL 47 + HD2 ARG 45 OK 78 99 85 93 2.8-6.6 4840/3.0=75, 4842=31...(6) QG2 VAL 47 + HD3 ARG 45 OK 65 99 70 93 3.2-6.7 4840/3.0=75, 4842=31...(6) QG1 VAL 47 - HD2 ARG 45 far 3 68 5 - 5.1-9.0 QG1 VAL 47 - HD3 ARG 45 far 0 68 0 - 5.3-9.2 QG2 ILE 35 - HD3 ARG 45 far 0 73 0 - 8.9-12.2 QG2 ILE 35 - HD2 ARG 45 far 0 73 0 - 9.1-12.0 Violated in 6 structures by 0.14 A. Peak 6012 from cnoeabs.peaks (2.94, 1.45, 32.59 ppm; 4.19 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 45 + HB3 ARG 45 OK 97 97 100 100 2.0-4.2 3.6=100 HD3 ARG 45 + HB3 ARG 45 OK 97 97 100 100 2.1-3.9 3.6=100 HB2 ASN 63 - HB3 LYS 64 poor 17 28 60 - 3.6-6.7 HB2 ASN 63 - HB3 ARG 45 far 0 57 0 - 6.7-11.2 HE3 LYS 91 - HB3 ARG 45 far 0 81 0 - 9.5-49.4 HE2 LYS 91 - HB3 ARG 45 far 0 81 0 - 9.7-48.4 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 5 assignments used, quality = 1.00: * HD3 ARG 45 + HB2 ARG 45 OK 97 97 100 100 2.0-4.0 3.6=100 HD2 ARG 45 + HB2 ARG 45 OK 97 97 100 100 2.5-4.0 3.6=100 HB2 ASN 63 - HB2 ARG 45 far 0 57 0 - 7.7-11.3 HE3 LYS 91 - HB2 ARG 45 far 0 81 0 - 7.8-48.5 HE2 LYS 91 - HB2 ARG 45 far 0 81 0 - 8.2-47.5 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 3 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 - 6.9-8.3 HG12 ILE 35 - HB2 ARG 45 far 0 71 0 - 9.7-13.3 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 4 assignments used, quality = 1.00: HG2 ARG 45 + HB3 ARG 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 LYS 44 - HB3 ARG 45 far 0 100 0 - 6.3-8.5 HG3 LYS 44 - HB3 LYS 64 far 0 61 0 - 7.0-16.2 HG2 ARG 45 - HB3 LYS 64 far 0 62 0 - 9.9-13.7 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 4 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 35 93 100 37 4.1-5.6 6021/1.8=21, 4784/4783=9...(4) HA ARG 45 - HB3 LYS 64 far 0 61 0 - 7.9-11.6 HA LYS 44 - HB3 LYS 64 far 0 53 0 - 9.4-15.2 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 2.3-3.0 3.0=100 HA LYS 44 + HB2 ARG 45 OK 28 93 100 29 4.2-4.9 6020/1.8=15...(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 = 0.99: HB3 PRO 19 + QG2 THR 13 OK 88 97 95 96 1.9-11.0 2.3/4364=51, 2.3/4374=42...(11) HB2 PRO 19 + QG2 THR 13 OK 81 99 85 96 3.2-12.1 2.3/4364=51, 2.3/4374=42...(13) HG2 PRO 19 + QG2 THR 13 OK 53 95 60 94 3.1-11.1 1.8/4374=46, 3.8/4364=34...(10) HB2 LEU 76 - QG2 THR 13 poor 13 65 20 - 2.4-15.5 HG2 PRO 84 - QG2 THR 13 far 0 76 0 - 5.8-17.5 HB2 GLU 77 - QG2 THR 13 far 0 93 0 - 6.1-18.3 HG2 PRO 19 - QG1 VAL 66 far 0 71 0 - 6.1-7.1 HG3 PRO 84 - QG2 THR 13 far 0 73 0 - 7.2-17.7 HB2 PRO 19 - QG1 VAL 66 far 0 78 0 - 7.8-8.6 HB3 PRO 19 - QG1 VAL 66 far 0 74 0 - 7.8-8.8 HB2 LYS 78 - QG2 THR 13 far 0 81 0 - 7.9-20.4 HE3 LYS 68 - QG1 VAL 66 far 0 70 0 - 8.1-9.4 HB3 PRO 81 - QG2 THR 13 far 0 100 0 - 9.1-21.7 HE3 LYS 68 - QG2 THR 13 far 0 93 0 - 9.2-14.0 HB2 LEU 34 - QG2 THR 38 far 0 43 0 - 9.3-11.6 HB2 GLU 25 - QG2 THR 13 far 0 83 0 - 9.4-16.7 Violated in 2 structures by 0.32 A. Peak 6028 from cnoeabs.peaks (1.72, 1.10, 21.44 ppm; 3.76 A): 3 out of 8 assignments used, quality = 0.64: HB3 LYS 17 + QG2 THR 13 OK 34 100 50 68 3.7-9.2 4317=30, 1.8/4317=26...(4) HB2 LEU 73 + QG2 THR 13 OK 29 57 60 86 2.0-13.5 3.1/6100=41, 3.1/4280=28...(9) HB2 LYS 17 + QG2 THR 13 OK 23 100 35 65 3.7-8.6 4317=28, 1.8/4317=28...(4) HB3 LYS 65 - QG1 VAL 66 far 0 73 0 - 5.2-6.6 HB3 MET 48 - QG1 VAL 66 far 0 44 0 - 6.7-8.7 HB2 LEU 73 - QG1 VAL 66 far 0 39 0 - 7.6-9.2 HB3 LYS 65 - QG2 THR 13 far 0 96 0 - 9.0-11.3 HG2 LYS 78 - QG2 THR 13 far 0 78 0 - 9.7-22.1 Violated in 11 structures by 0.30 A. Peak 6029 from cnoeabs.peaks (2.44, 2.86, 38.54 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.96: HG3 MET 21 + HB3 ASN 18 OK 90 95 95 100 1.9-5.6 4436=54, 2.9/4434=42...(24) HG3 MET 21 + HB2 ASN 18 OK 66 94 70 100 2.4-6.7 4436/1.8=43, 4436=40...(24) HG3 MET 21 - HB3 ASN 24 poor 16 81 20 - 4.7-6.4 HG3 GLU 25 - HB3 ASN 24 far 4 90 5 - 5.0-6.5 HG3 GLU 25 - HB3 ASN 18 far 0 100 0 - 7.9-10.6 HG3 GLU 77 - HB2 ASN 90 far 0 53 0 - 8.0-30.8 HG3 GLU 25 - HB2 ASN 18 far 0 100 0 - 8.6-11.7 Violated in 2 structures by 0.08 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 1.9-2.8 4378/2.3=42, 4380/2.3=40...(19) QB ALA 72 + HB3 PRO 19 OK 93 100 95 98 3.3-4.3 4378/2.3=42, 4380/2.3=40...(18) QB ALA 71 - HB2 PRO 19 far 0 67 0 - 6.0-6.9 QB ALA 71 - HB3 PRO 19 far 0 68 0 - 7.2-8.2 HD3 LYS 17 - HB3 PRO 19 far 0 92 0 - 7.6-10.1 HB2 LEU 85 - HB3 PRO 19 far 0 85 0 - 7.8-20.3 HD2 LYS 17 - HB3 PRO 19 far 0 92 0 - 8.2-10.6 HD3 LYS 17 - HB2 PRO 19 far 0 91 0 - 8.2-11.0 HB3 LYS 26 - HB2 PRO 19 far 0 73 0 - 8.2-9.6 HB2 LEU 85 - HB2 PRO 19 far 0 84 0 - 8.8-21.1 HD2 LYS 17 - HB2 PRO 19 far 0 91 0 - 8.9-11.0 HB3 LYS 26 - HB3 PRO 19 far 0 73 0 - 8.9-10.2 HG LEU 79 - HB2 PRO 19 far 0 84 0 - 9.7-11.1 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 4 assignments used, quality = 1.00: HA ARG 27 + QD1 LEU 30 OK 98 98 100 100 4.4-5.1 3.0/4584=90, 3.0/100=72...(19) HA ASN 24 + QD1 LEU 30 OK 96 100 100 96 1.9-2.8 2.9/4489=52, 4.8/6032=51...(8) HA LYS 31 + QD1 LEU 30 OK 60 60 100 100 5.5-5.7 3.0/130=85, ~3896=66...(17) HA PHE 57 - QD1 LEU 30 far 0 68 0 - 8.6-9.3 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 3.6-4.5 4.3/6079=77, 3.0/6078=70...(10) HA LEU 76 - QD1 LEU 30 far 3 68 5 - 6.0-6.9 HA GLU 22 - QD1 LEU 30 far 0 71 0 - 6.5-7.5 HA LEU 73 - QD1 LEU 30 far 0 100 0 - 7.3-8.3 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 3.8-4.3 6131/1881=73, 5115=49...(11) HA ASP 53 - QD1 LEU 30 far 0 73 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 6034 from cnoeabs.peaks (2.06, 1.30, 24.47 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.70: HG3 GLU 33 + HG3 LYS 31 OK 70 100 70 100 3.5-6.5 4664=94, 1.8/4659=65...(13) Violated in 12 structures by 0.47 A. Peak 6035 from cnoeabs.peaks (1.92, 1.42, 41.62 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.95: QE MET 48 + HB3 LEU 34 OK 95 99 100 96 2.7-3.7 4867/3.1=47, 4920/664=41...(13) HB2 GLU 33 - HB3 LEU 34 far 0 85 0 - 5.1-6.4 HB VAL 47 - HB3 LEU 34 far 0 99 0 - 6.7-7.6 HG3 GLU 49 - HB3 LEU 34 far 0 100 0 - 9.1-10.3 Violated in 7 structures by 0.03 A. Peak 6036 from cnoeabs.peaks (1.94, 1.14, 26.82 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.93: HB VAL 47 + HG12 ILE 35 OK 93 99 95 99 3.2-5.4 4838=47, 2.1/4841=43...(13) HB2 GLN 58 - HG12 ILE 35 far 0 76 0 - 4.8-6.7 HB2 GLU 33 - HG12 ILE 35 far 0 100 0 - 4.9-7.3 HG3 GLU 49 - HG12 ILE 35 far 0 97 0 - 5.3-6.4 QE MET 48 - HG12 ILE 35 far 0 99 0 - 5.3-7.0 Violated in 3 structures by 0.11 A. Peak 6037 from cnoeabs.peaks (1.22, 0.82, 20.93 ppm; 4.07 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 34 + QG1 VAL 47 OK 97 100 100 97 4.1-4.8 4823/3.9=55, 4679/2.1=42...(13) HG13 ILE 35 + QG1 VAL 47 OK 94 95 100 100 2.1-3.6 2.1/4837=81, ~6036=52...(18) QD1 LEU 34 + QG2 VAL 47 OK 54 56 100 96 4.1-4.9 4823/3.9=55...(8) HG13 ILE 35 - QG2 VAL 47 poor 12 49 25 - 4.0-6.1 HD2 LYS 68 - QG1 VAL 47 far 0 98 0 - 8.9-9.5 HD3 LYS 68 - QG1 VAL 47 far 0 97 0 - 9.0-9.7 HD3 LYS 68 - QG2 VAL 47 far 0 52 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 6038 from cnoeabs.peaks (0.85, 0.26, 21.31 ppm; 3.19 A): 2 out of 7 assignments used, quality = 0.96: QD2 LEU 30 + QG2 VAL 50 OK 84 85 100 99 3.6-3.9 4586=70, 2.1/4585=58...(10) QB ALA 75 + QG2 VAL 50 OK 75 85 100 89 3.4-3.9 5763/2.1=33, 6108/2.1=31...(11) QD2 LEU 73 - QG2 VAL 50 far 0 97 0 - 7.5-8.4 QG1 VAL 47 - QG2 VAL 50 far 0 63 0 - 8.3-8.8 QG2 ILE 35 - QG2 VAL 50 far 0 68 0 - 8.5-9.0 QD2 LEU 85 - QG2 VAL 50 far 0 95 0 - 8.7-19.2 HD2 LYS 26 - QG2 VAL 50 far 0 100 0 - 9.1-10.6 Violated in 16 structures by 0.05 A. Peak 6039 from cnoeabs.peaks (0.77, 0.26, 21.31 ppm; 3.28 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 30 + QG2 VAL 50 OK 100 100 100 100 2.4-3.0 4585=87, 2.1/4586=59...(12) QD1 LEU 23 + QG2 VAL 50 OK 34 78 55 79 3.7-4.6 2.1/4480=46, 4481=30...(7) QG1 VAL 20 - QG2 VAL 50 far 0 83 0 - 4.6-5.4 QD1 LEU 79 - QG2 VAL 50 far 0 60 0 - 5.1-6.5 QD2 LEU 79 - QG2 VAL 50 far 0 85 0 - 5.3-7.3 QD1 LEU 73 - QG2 VAL 50 far 0 97 0 - 6.8-8.7 HG2 LYS 26 - QG2 VAL 50 far 0 87 0 - 7.9-9.2 QD1 LEU 12 - QG2 VAL 50 far 0 83 0 - 9.5-13.6 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 5 assignments used, quality = 0.97: HG3 GLU 51 + HD3 LYS 56 OK 89 89 100 100 2.0-5.6 3.0/5227=73, 5216/3.0=62...(35) HG2 GLU 51 + HD3 LYS 56 OK 72 90 80 100 3.0-6.9 3.0/5227=73, ~5216=62...(36) HB3 GLU 33 - HD3 LYS 56 far 0 76 0 - 7.6-11.1 HB2 LYS 31 - HD3 LYS 56 far 0 100 0 - 9.0-11.5 QB ALA 74 - HD3 LYS 56 far 0 90 0 - 9.1-10.3 Violated in 1 structures by 0.01 A. Peak 6041 from cnoeabs.peaks (1.97, 2.81, 41.78 ppm; 4.45 A): 2 out of 16 assignments used, quality = 0.88: HB2 GLU 51 + HE3 LYS 56 OK 65 100 65 100 3.1-8.0 5217/3.6=56, 5218/3.6=51...(26) HB2 GLU 51 + HE2 LYS 56 OK 65 100 65 100 2.0-7.4 5217/3.6=56, 5218/3.6=51...(26) HB2 GLN 58 - HB3 PHE 57 far 0 82 0 - 6.2-6.4 HB2 LYS 78 - HB3 PHE 57 far 0 63 0 - 6.4-6.8 HB2 GLU 51 - HB3 PHE 57 far 0 88 0 - 7.1-8.5 HB2 GLU 33 - HE2 LYS 56 far 0 59 0 - 7.3-11.4 HB2 LEU 76 - HB3 PHE 57 far 0 54 0 - 7.8-8.9 HB2 PRO 19 - HB3 PHE 57 far 0 85 0 - 8.0-9.1 HB2 GLN 58 - HE2 LYS 56 far 0 96 0 - 8.1-10.9 HB2 GLU 33 - HE3 LYS 56 far 0 60 0 - 8.6-12.0 HB2 GLU 33 - HB3 PHE 57 far 0 47 0 - 8.9-11.6 HG2 PRO 19 - HB3 PHE 57 far 0 81 0 - 8.9-10.7 HB2 GLN 58 - HE3 LYS 56 far 0 97 0 - 9.1-11.5 HB3 PRO 19 - HB3 PHE 57 far 0 81 0 - 9.1-10.6 HB2 GLU 77 - HB3 PHE 57 far 0 80 0 - 9.1-10.4 HE3 LYS 68 - HB3 PHE 57 far 0 77 0 - 9.7-11.4 Violated in 7 structures by 0.43 A. Peak 6042 from cnoeabs.peaks (1.67, 2.81, 41.78 ppm; 4.70 A): 2 out of 13 assignments used, quality = 0.86: HB3 GLU 51 + HE2 LYS 56 OK 70 88 80 100 2.4-7.0 5067/3.6=52, 5066/3.6=46...(27) HB3 GLU 51 + HE3 LYS 56 OK 53 89 60 100 3.3-7.6 5067/3.6=52, 5066/3.6=46...(26) HD3 LYS 31 - HE2 LYS 56 far 0 99 0 - 6.6-10.9 HB3 GLU 51 - HB3 PHE 57 far 0 73 0 - 6.9-8.5 HB3 LEU 73 - HB3 PHE 57 far 0 87 0 - 7.0-8.8 HB2 LEU 30 - HB3 PHE 57 far 0 57 0 - 7.0-9.5 HD3 LYS 31 - HE3 LYS 56 far 0 99 0 - 7.1-12.0 HD2 LYS 31 - HE2 LYS 56 far 0 99 0 - 7.9-12.1 HD2 LYS 31 - HE3 LYS 56 far 0 100 0 - 8.3-13.1 HB2 LEU 30 - HE2 LYS 56 far 0 70 0 - 8.7-13.5 HD2 LYS 91 - HB3 PHE 57 far 0 47 0 - 8.8-32.6 HB2 LEU 30 - HE3 LYS 56 far 0 71 0 - 8.8-13.9 HD2 LYS 91 - HE3 LYS 56 far 0 60 0 - 9.5-36.7 Violated in 5 structures by 0.25 A. Peak 6043 from cnoeabs.peaks (1.80, 2.81, 41.78 ppm; 3.55 A): 5 out of 17 assignments used, quality = 0.99: HG3 GLU 51 + HE2 LYS 56 OK 80 97 85 97 2.4-4.7 5216/3.6=36, 5081/3.6=25...(26) HG3 GLU 51 + HE3 LYS 56 OK 71 97 75 97 2.0-5.4 5216/3.6=36, 5081/3.6=25...(27) QB ALA 74 + HB3 PHE 57 OK 61 61 100 100 3.0-4.1 5720=61, 5721/1.8=58...(17) HG2 GLU 51 + HE2 LYS 56 OK 47 98 50 96 3.9-6.2 3.0/6042=21, 3.0/6041=20...(26) HG2 GLU 51 + HE3 LYS 56 OK 42 98 45 95 3.3-6.3 3.0/6041=20, ~5227=17...(27) HG LEU 76 - HB3 PHE 57 far 0 84 0 - 7.3-7.8 HG2 GLU 51 - HB3 PHE 57 far 0 84 0 - 7.4-9.0 HG3 GLU 51 - HB3 PHE 57 far 0 83 0 - 7.5-8.5 HB3 GLU 33 - HE2 LYS 56 far 0 90 0 - 7.5-10.7 HB2 LYS 31 - HE2 LYS 56 far 0 95 0 - 7.5-11.7 HB3 GLU 33 - HE3 LYS 56 far 0 90 0 - 7.6-11.2 HB2 MET 48 - HB3 PHE 57 far 0 87 0 - 7.9-8.7 HB2 LYS 31 - HE3 LYS 56 far 0 96 0 - 8.1-12.6 HD3 LYS 78 - HB3 PHE 57 far 0 77 0 - 8.5-9.9 HB3 GLU 33 - HB3 PHE 57 far 0 75 0 - 9.0-11.3 HB2 ARG 27 - HB3 PHE 57 far 0 61 0 - 9.3-11.6 QB ALA 74 - HE3 LYS 56 far 0 76 0 - 9.8-11.7 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 7 assignments used, quality = 0.68: HB2 GLU 49 + HG3 GLN 58 OK 68 68 100 100 3.6-3.9 3.0/5294=55, 3.0/4972=47...(25) HB2 MET 48 - HG3 GLN 58 far 0 68 0 - 5.7-6.5 HB2 LYS 91 - HG3 GLN 58 far 0 65 0 - 6.6-36.7 HB3 GLU 33 - HG3 GLN 58 far 0 100 0 - 6.7-8.5 HG3 GLU 51 - HG3 GLN 58 far 0 97 0 - 8.9-11.5 HG2 GLU 51 - HG3 GLN 58 far 0 96 0 - 9.7-12.1 HB2 GLU 37 - HG3 GLN 58 far 0 100 0 - 10.0-11.6 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 3.7-4.4 5650=97, 2.1/5328=77...(15) HA ALA 72 - HA3 GLY 59 far 0 100 0 - 8.3-9.0 Violated in 2 structures by 0.01 A. Peak 6046 from cnoeabs.peaks (1.37, 6.08, 49.56 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 67 + HA ALA 60 OK 100 100 100 100 2.1-3.6 5495=89, 5371/275=54...(16) QB ALA 89 - HA ALA 60 far 0 85 0 - 6.2-35.4 QB ALA 69 - HA ALA 60 far 0 97 0 - 6.8-7.8 HG2 LYS 91 - HA ALA 60 far 0 73 0 - 6.9-39.8 HG3 LYS 91 - HA ALA 60 far 0 73 0 - 7.8-41.3 HG2 LYS 68 - HA ALA 60 far 0 99 0 - 7.9-9.8 HB2 LYS 64 - HA ALA 60 far 0 95 0 - 8.5-10.5 HG2 LYS 44 - HA ALA 60 far 0 100 0 - 9.7-12.3 Violated in 1 structures by 0.00 A. Peak 6047 from cnoeabs.peaks (0.72, 1.29, 32.10 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.98: QG2 VAL 20 + HB3 LYS 68 OK 94 95 100 100 1.9-2.3 4402=62, 6203/321=42...(20) QG1 VAL 20 + HB3 LYS 68 OK 58 60 100 97 2.9-3.7 2.1/4402=45, 4397=27...(18) QG1 VAL 50 - HB3 LYS 68 far 0 83 0 - 5.7-6.8 HG3 LYS 64 - HB3 LYS 68 far 0 97 0 - 5.8-8.8 QD1 LEU 12 - HB3 LYS 68 far 0 60 0 - 8.9-12.3 QD2 LEU 76 - HB3 LYS 68 far 0 100 0 - 9.7-10.8 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 = 0.98: HA PRO 19 + QD1 LEU 76 OK 98 99 100 100 2.0-3.5 4365=97, 4364/6206=47...(13) HD2 PRO 19 - QD1 LEU 76 far 0 63 0 - 4.6-6.5 HA3 GLY 16 - QD1 LEU 76 far 0 76 0 - 6.9-11.0 HA ALA 71 - QD1 LEU 76 far 0 60 0 - 7.2-8.1 HA GLU 25 - QD1 LEU 76 far 0 76 0 - 7.8-9.3 HA LEU 79 - QD1 LEU 76 far 0 97 0 - 8.6-9.0 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 = 0.96: HA PRO 81 + HA GLU 77 OK 96 100 100 96 2.6-3.2 5918=95, 3465/3.0=14 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 1.9-2.2 4240=99, 3221/4709=93...(16) HA LEU 23 + QD PHE 80 OK 97 100 100 98 4.3-5.3 3.9/4483=79...(9) HA LEU 73 - QD PHE 80 far 0 77 0 - 6.3-7.0 HA ALA 72 - QD PHE 80 far 0 65 0 - 7.5-8.2 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 3.7-4.7 275/5351=97...(9) 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 1.6-2.2 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 2.4-5.4 5059=87, 5060/1.8=86...(24) Violated in 5 structures by 0.09 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 2.5-3.7 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 2.0-2.2 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 3.5-4.3 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 2.0-2.2 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 100 100 100 100 4.7-4.9 971/3.0=73, 4644/4876=59...(14) H GLU 49 + HA LEU 34 OK 99 99 100 100 3.6-3.8 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 3 assignments used, quality = 0.94: H SER 36 + HA LEU 34 OK 94 95 100 100 3.7-4.2 161/155=82, 166/2104=70...(11) H ALA 69 - HA LEU 34 far 0 63 0 - 9.5-10.3 H ASN 63 - HA LEU 34 far 0 65 0 - 9.9-11.9 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 = 0.98: HA VAL 50 + HA TYR 32 OK 98 100 100 98 2.2-2.7 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; 4.79 A): 1 out of 1 assignment used, quality = 1.00: H GLU 51 + HA TYR 32 OK 100 100 100 100 3.6-4.4 5054=99, 217/6061=89...(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 = 0.54: HA LYS 44 + HA2 GLY 39 OK 54 87 90 69 2.0-8.8 4795=54, 4804/183=18 HA ARG 45 - HA2 GLY 39 far 10 100 10 - 4.2-7.8 Violated in 4 structures by 0.45 A. Peak 6071 from cnoeabs.peaks (7.59, 2.86, 38.54 ppm; 5.42 A): 2 out of 6 assignments used, quality = 1.00: H VAL 20 + HB3 ASN 18 OK 100 100 100 100 2.5-4.8 4387/3.0=71, 58/4.8=68...(16) H VAL 20 + HB2 ASN 18 OK 100 100 100 100 2.5-5.2 4387/3.0=71, 58/4.8=68...(15) H LYS 17 - HB2 ASN 18 poor 20 99 20 - 4.9-7.7 H LYS 17 - HB3 ASN 18 far 15 99 15 - 5.5-7.6 H VAL 20 - HB3 ASN 24 far 0 89 0 - 6.6-7.1 HD21 ASN 63 - HB2 ASN 18 far 0 99 0 - 9.8-15.0 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 3 assignments used, quality = 1.00: HB VAL 20 + HG2 MET 21 OK 100 100 100 100 3.0-5.2 61/575=70, 6073/1.8=67...(13) HB3 GLU 22 - HG2 MET 21 poor 18 99 25 73 3.2-6.5 581/3844=61...(3) HG2 PRO 19 - HG2 MET 21 far 0 76 0 - 5.9-7.8 Violated in 2 structures by 0.05 A. Peak 6073 from cnoeabs.peaks (1.94, 2.46, 32.07 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 20 + HG3 MET 21 OK 99 100 100 99 3.4-5.0 61/576=68, 6072/1.8=65...(12) HB3 GLU 22 - HG3 MET 21 poor 18 99 25 71 3.1-7.5 581/3845=58...(3) HG2 PRO 19 - HG3 MET 21 far 0 76 0 - 5.7-9.3 QE MET 48 - HG3 MET 21 far 0 99 0 - 9.5-11.8 Violated in 3 structures by 0.07 A. Peak 6074 from cnoeabs.peaks (0.93, 1.70, 32.72 ppm; 4.54 A): 2 out of 3 assignments used, quality = 1.00: QG1 VAL 52 + HB3 ARG 27 OK 98 98 100 100 2.0-4.5 5130/2.9=78, 4552/3.5=53...(19) QG2 VAL 52 + HB3 ARG 27 OK 95 100 95 100 3.6-6.9 ~5130=49, ~4547=46...(21) QD2 LEU 23 - HB3 ARG 27 poor 16 78 20 - 5.3-7.9 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: QG1 VAL 52 + HB2 ARG 27 OK 98 98 100 100 2.0-3.7 5130/2.9=77, 5127=52...(21) QG2 VAL 52 + HB2 ARG 27 OK 95 100 95 100 3.3-5.8 ~5130=48, 2.1/5127=48...(23) QD2 LEU 23 + HB2 ARG 27 OK 55 78 90 78 4.4-6.6 2.1/4479=42, ~4548=24...(7) Violated in 0 structures by 0.00 A. Peak 6076 from cnoeabs.peaks (0.92, 1.52, 26.70 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.89: QG1 VAL 52 + HG3 ARG 27 OK 80 81 100 99 2.1-3.1 5130/1.8=60, 5129=40...(21) QG2 VAL 52 + HG3 ARG 27 OK 45 90 50 99 4.2-5.4 ~5130=46, ~4547=42...(21) HB3 LEU 30 - HG3 ARG 27 far 0 71 0 - 5.2-8.3 QD2 LEU 23 - HG3 ARG 27 far 0 97 0 - 5.4-6.7 HD3 LYS 26 - HG3 ARG 27 far 0 71 0 - 7.2-8.9 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 2.5-3.9 3.0/6079=97, 1.8/6078=92...(14) HG3 GLN 55 - QD1 LEU 30 far 0 76 0 - 6.8-10.2 HB2 GLN 55 - QD1 LEU 30 far 0 78 0 - 7.0-9.9 HE3 LYS 68 - QD1 LEU 30 far 0 63 0 - 7.0-8.9 HB2 GLU 25 - QD1 LEU 30 far 0 78 0 - 7.1-7.9 HG2 GLU 49 - QD1 LEU 30 far 0 100 0 - 8.3-9.8 HB2 LYS 78 - QD1 LEU 30 far 0 81 0 - 8.6-9.8 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 3.7-4.4 3.0/6079=92, 1.8/6077=69...(14) HB2 LEU 79 - QD1 LEU 30 far 0 100 0 - 6.0-7.5 HD2 LYS 68 - QD1 LEU 30 far 0 81 0 - 8.6-9.5 HD3 LYS 68 - QD1 LEU 30 far 0 83 0 - 9.3-10.4 HG2 LYS 17 - QD1 LEU 30 far 0 99 0 - 9.5-13.6 HG3 LYS 17 - QD1 LEU 30 far 0 73 0 - 9.7-13.5 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 3 assignments used, quality = 0.88: HG LEU 23 + QD1 LEU 30 OK 88 100 100 88 1.8-2.0 2.1/1612=31, 3.0/6078=30...(11) HG LEU 73 - QD1 LEU 30 far 0 100 0 - 8.5-10.4 HB2 LYS 68 - QD1 LEU 30 far 0 97 0 - 9.1-10.3 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 = 0.63: HG2 GLU 33 + QG2 ILE 35 OK 63 97 65 100 3.8-7.0 4657=97, 1.8/4663=95...(7) Violated in 14 structures by 0.75 A. Peak 6081 from cnoeabs.peaks (4.69, 1.54, 32.30 ppm; 6.20 A): 1 out of 1 assignment used, quality = 0.55: HA SER 62 + HB3 LYS 44 OK 55 78 95 74 3.0-8.2 3.0/5390=73 Violated in 2 structures by 0.10 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 2.3-4.4 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 2.3-3.5 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 6 assignments used, quality = 0.91: QB ALA 67 + HB3 PHE 46 OK 91 92 100 99 2.0-3.1 5488/2.4=53, 4824/195=52...(11) HB2 LYS 64 - HB3 PHE 46 poor 20 99 20 - 4.1-6.7 HG2 LYS 44 - HB3 PHE 46 far 0 93 0 - 6.0-10.8 HG2 LYS 68 - HB3 PHE 46 far 0 96 0 - 7.2-9.4 QB ALA 69 - HB3 PHE 46 far 0 60 0 - 7.6-8.3 QB ALA 89 - HB3 PHE 46 far 0 100 0 - 9.3-37.9 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 3.2-5.8 5443/2.4=86...(13) QG2 VAL 20 - HB3 PHE 46 far 0 85 0 - 8.5-9.7 Violated in 5 structures by 0.05 A. Peak 6086 from cnoeabs.peaks (1.37, 1.68, 31.04 ppm; 5.67 A): 2 out of 3 assignments used, quality = 1.00: HB3 LYS 56 + HB3 GLU 51 OK 99 99 100 100 3.5-6.1 2.9/5215=92, 2.9/5066=79...(35) HD3 LYS 56 + HB3 GLU 51 OK 78 78 100 100 3.5-6.4 3.0/5215=92, 3.0/5066=79...(37) HG2 LYS 68 - HB3 GLU 51 far 0 100 0 - 9.9-11.7 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 2.4-6.4 3.0/5217=90, 3.0/5218=88...(38) HB2 LYS 56 + HB2 GLU 51 OK 65 68 95 100 2.3-6.8 2.9/5217=90, 2.9/5218=88...(31) QB ALA 71 - HB2 GLU 51 far 0 99 0 - 7.1-8.4 HG LEU 30 - HB2 GLU 51 far 0 95 0 - 7.6-9.6 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 3 assignments used, quality = 1.00: HB3 LYS 56 + HB2 GLU 51 OK 99 99 100 100 3.5-6.2 2.9/5217=93, 2.9/5218=91...(34) HD3 LYS 56 + HB2 GLU 51 OK 78 78 100 100 3.8-6.5 3.0/5217=92, 3.0/5218=91...(37) HG2 LYS 68 - HB2 GLU 51 far 0 100 0 - 9.7-12.3 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 = 0.64: QD PHE 57 + HB VAL 52 OK 64 99 65 100 3.1-5.5 4667=77, 4671/2.1=68...(17) QD PHE 57 - HG2 GLN 55 far 5 95 5 - 4.9-6.7 Violated in 8 structures by 0.45 A. Peak 6090 from cnoeabs.peaks (0.86, 2.16, 33.84 ppm; 4.02 A): 2 out of 9 assignments used, quality = 0.99: QB ALA 75 + HB VAL 52 OK 92 97 100 94 2.4-4.3 6110=74, 4672/6089=49...(7) QD2 LEU 30 + HB VAL 52 OK 91 97 100 93 1.9-3.6 4587=44, 5133/4.4=43...(9) QB ALA 75 - HG2 GLN 55 far 0 93 0 - 5.1-7.1 QD2 LEU 30 - HG2 GLN 55 far 0 93 0 - 6.2-8.2 QD1 LEU 76 - HB VAL 52 far 0 78 0 - 7.5-8.5 QD2 LEU 85 - HB VAL 52 far 0 78 0 - 9.3-23.1 QD2 LEU 73 - HB VAL 52 far 0 85 0 - 9.3-11.4 QD2 LEU 85 - HG2 GLN 55 far 0 73 0 - 9.5-22.6 HD2 LYS 26 - HB VAL 52 far 0 98 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 6091 from cnoeabs.peaks (1.05, 2.74, 41.78 ppm; 3.88 A): 2 out of 9 assignments used, quality = 0.97: QD2 LEU 34 + HE2 LYS 64 OK 89 99 95 94 2.3-4.8 2.1/6092=45, 4669=42...(12) QD2 LEU 34 + HE3 LYS 64 OK 70 99 75 94 2.9-5.0 4669=40, 4669/1.8=37...(13) QG2 THR 38 - HE3 LYS 44 far 0 35 0 - 5.0-9.6 QG2 VAL 66 - HE3 LYS 44 far 0 52 0 - 6.8-12.9 QD2 LEU 34 - HE3 LYS 44 far 0 58 0 - 7.2-11.7 QG2 VAL 66 - HE3 LYS 64 far 0 95 0 - 8.1-9.9 QG2 THR 38 - HE3 LYS 64 far 0 71 0 - 8.2-11.6 QG2 VAL 66 - HE2 LYS 64 far 0 94 0 - 8.3-10.1 QG2 THR 38 - HE2 LYS 64 far 0 71 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 6092 from cnoeabs.peaks (1.21, 2.74, 41.78 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.91: QD1 LEU 34 + HE2 LYS 64 OK 83 100 85 98 2.5-5.4 4671=63, 4677/3.8=47...(14) QD1 LEU 34 + HE3 LYS 64 OK 44 100 45 98 2.8-5.7 4671/1.8=49, 4677/3.8=47...(15) HD2 LYS 68 - HE2 LYS 64 poor 19 93 20 - 3.9-8.4 HD2 LYS 68 - HE3 LYS 64 far 5 93 5 - 4.6-8.1 HD3 LYS 68 - HE2 LYS 64 far 5 92 5 - 4.2-7.9 HD3 LYS 68 - HE3 LYS 64 far 0 92 0 - 4.9-8.1 HG13 ILE 35 - HE2 LYS 64 far 0 87 0 - 6.6-12.7 QD1 LEU 34 - HE3 LYS 44 far 0 59 0 - 7.3-11.0 HG13 ILE 35 - HE3 LYS 64 far 0 87 0 - 7.8-12.8 HG13 ILE 35 - HE3 LYS 44 far 0 46 0 - 8.9-18.3 Violated in 11 structures by 0.17 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 2.3-4.3 3.5/5401=75, 461/5399=72...(9) HE3 LYS 65 - QG2 VAL 66 poor 12 90 25 54 4.4-7.6 5.1/5464=27...(3) HE2 LYS 65 - QG2 VAL 66 far 10 96 10 - 5.3-7.3 HB2 ASN 18 - QG2 VAL 66 far 0 97 0 - 7.0-9.6 HB3 ASN 18 - QG2 VAL 66 far 0 98 0 - 7.5-9.9 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 3 assignments used, quality = 0.97: HB2 TYR 70 + QG1 VAL 66 OK 97 97 100 100 3.7-4.4 2.5/5471=93, 4.4/5472=67...(11) HB2 TYR 70 - QG2 THR 13 far 0 75 0 - 8.1-14.5 HE3 LYS 91 - QG1 VAL 66 far 0 60 0 - 9.8-34.1 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 7 assignments used, quality = 0.96: HA3 GLY 61 + HB VAL 66 OK 96 96 100 100 2.0-4.6 5379/2.1=85, 5462/2.1=71...(12) HA3 GLY 61 - HB2 LYS 44 far 0 33 0 - 6.9-11.2 HA2 GLY 59 - HB VAL 66 far 0 63 0 - 7.8-8.6 HA LYS 91 - HB2 LYS 44 far 0 31 0 - 8.5-47.2 HA3 GLY 61 - HB2 GLU 37 far 0 53 0 - 8.6-12.7 HA3 GLY 61 - HB3 GLU 37 far 0 70 0 - 8.9-11.7 HA LYS 91 - HB VAL 66 far 0 92 0 - 9.9-39.7 Violated in 1 structures by 0.01 A. Peak 6096 from cnoeabs.peaks (4.50, 1.84, 31.97 ppm; 6.20 A): 1 out of 4 assignments used, quality = 0.97: HA2 GLY 61 + HB VAL 66 OK 97 97 100 100 2.0-4.3 1.8/6095=100...(11) HA2 GLY 61 - HB2 LYS 44 far 5 35 15 - 6.8-11.9 HA2 GLY 61 - HB3 GLU 37 far 0 73 0 - 9.0-11.3 HA2 GLY 61 - HB2 GLU 37 far 0 55 0 - 9.1-12.7 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 1.9-4.7 3.5/5401=92, 3.5/5399=89...(8) HD2 ARG 45 - QG2 VAL 66 far 0 81 0 - 7.5-11.1 HD3 ARG 45 - QG2 VAL 66 far 0 81 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 6098 from cnoeabs.peaks (2.89, 1.12, 21.65 ppm; 5.73 A): 2 out of 10 assignments used, quality = 0.89: HB2 ASN 63 + QG1 VAL 66 OK 72 76 95 100 3.4-6.7 4.0/5394=91, 3.5/5402=79...(5) HB3 ASN 63 + QG1 VAL 66 OK 60 60 100 100 4.5-6.4 4.0/5394=91, 3.5/5402=79...(6) HE2 LYS 14 - QG2 THR 13 poor 20 56 35 - 4.0-9.0 HE3 LYS 14 - QG2 THR 13 poor 19 62 30 - 3.8-9.1 HB3 PHE 80 - QG2 THR 13 far 6 62 10 - 5.8-18.4 HE3 LYS 65 - QG1 VAL 66 far 0 99 0 - 6.8-9.5 HE2 LYS 65 - QG1 VAL 66 far 0 97 0 - 7.2-9.2 HE2 LYS 65 - QG2 THR 13 far 0 75 0 - 8.1-15.0 HE3 LYS 65 - QG2 THR 13 far 0 79 0 - 9.5-15.2 HE3 LYS 14 - QG1 VAL 66 far 0 85 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 6099 from cnoeabs.peaks (1.38, 1.12, 21.65 ppm; 3.44 A): 3 out of 15 assignments used, quality = 1.00: QB ALA 69 + QG1 VAL 66 OK 98 99 100 98 3.1-3.7 4183/3013=57...(12) QB ALA 67 + QG1 VAL 66 OK 84 99 85 100 4.0-4.5 2.9/4043=51, 2.1/5511=48...(20) HB3 LEU 12 + QG2 THR 13 OK 46 80 75 76 2.4-5.3 4.6/531=28, 4275=17...(11) QB ALA 69 - QG2 THR 13 far 12 78 15 - 4.1-9.0 QB ALA 89 - QG1 VAL 66 far 0 78 0 - 4.6-28.9 HB3 LEU 12 - QG1 VAL 66 far 0 100 0 - 6.4-10.3 HG2 LYS 68 - QG1 VAL 66 far 0 97 0 - 7.5-8.5 QB ALA 89 - QG2 THR 13 far 0 56 0 - 7.5-21.7 HB2 LYS 64 - QG1 VAL 66 far 0 90 0 - 7.6-8.1 HG2 LYS 91 - QG2 THR 13 far 0 46 0 - 7.6-24.1 HG2 LYS 44 - QG1 VAL 66 far 0 99 0 - 8.3-13.0 HG3 LYS 91 - QG1 VAL 66 far 0 65 0 - 8.3-33.1 HG2 LYS 91 - QG1 VAL 66 far 0 65 0 - 8.9-31.9 HG3 LYS 91 - QG2 THR 13 far 0 46 0 - 9.1-24.8 QB ALA 67 - QG2 THR 13 far 0 78 0 - 9.4-13.2 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 = 0.79: QD1 LEU 73 + QG2 THR 13 OK 71 95 80 94 3.1-9.5 6152/1204=37...(12) QD1 LEU 12 + QG2 THR 13 OK 29 89 40 83 2.3-6.3 4.6/4287=25...(12) QD1 LEU 73 - QG1 VAL 66 far 4 71 5 - 4.5-7.1 QD1 LEU 23 - QG2 THR 13 far 0 71 0 - 5.0-14.7 QD1 LEU 12 - QG1 VAL 66 far 0 65 0 - 5.0-9.1 HG2 LYS 26 - QG2 THR 13 far 0 92 0 - 5.9-16.7 QG1 VAL 20 - QG2 THR 13 far 0 89 0 - 6.6-12.0 QD1 LEU 30 - QG2 THR 13 far 0 99 0 - 7.5-15.4 QG1 VAL 20 - QG1 VAL 66 far 0 65 0 - 7.6-8.6 QD1 LEU 79 - QG2 THR 13 far 0 68 0 - 7.9-18.4 QD2 LEU 79 - QG2 THR 13 far 0 78 0 - 8.5-19.0 Violated in 7 structures by 0.03 A. Peak 6101 from cnoeabs.peaks (1.76, 0.80, 25.66 ppm; 5.18 A): 1 out of 7 assignments used, quality = 0.96: HB3 MET 48 + HG3 LYS 68 OK 96 96 100 100 2.7-3.8 3.0/4857=85...(28) HB3 LYS 65 - HG3 LYS 68 far 0 63 0 - 6.6-8.2 HB2 LYS 65 - HG3 LYS 68 far 0 73 0 - 6.9-8.7 QE MET 11 - HG3 LYS 68 far 0 100 0 - 8.9-14.5 QB ALA 74 - HG3 LYS 68 far 0 96 0 - 9.1-10.3 HB2 LYS 31 - HG3 LYS 68 far 0 76 0 - 9.3-11.5 HG3 GLU 37 - HG3 LYS 68 far 0 73 0 - 9.8-12.4 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 7 assignments used, quality = 0.99: HB2 LEU 23 + QB ALA 72 OK 99 99 100 100 2.2-3.2 4472=58, 3.1/4478=57...(19) HG2 GLU 49 - QB ALA 72 far 0 99 0 - 7.8-8.7 HB2 LYS 78 - QB ALA 72 far 0 63 0 - 8.2-8.9 HB3 GLU 49 - QB ALA 72 far 0 100 0 - 8.3-9.3 HG3 GLN 55 - QB ALA 72 far 0 90 0 - 9.1-11.9 HB2 GLN 55 - QB ALA 72 far 0 92 0 - 9.3-11.6 HB2 GLU 25 - QB ALA 72 far 0 60 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 6103 from cnoeabs.peaks (2.46, 0.78, 24.28 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.45: HG3 GLU 77 + QD1 LEU 73 OK 29 100 30 96 2.2-6.0 5802=51, 1.8/5804=47...(9) HG3 GLU 25 + HG2 LYS 26 OK 23 37 70 88 4.0-7.9 5802=46, 95/4.9=33...(9) HG3 MET 21 - HG2 LYS 26 far 0 41 0 - 7.6-12.2 HG3 MET 21 - QD1 LEU 73 far 0 100 0 - 8.6-12.0 HG3 GLU 77 - HG2 LYS 26 far 0 41 0 - 8.8-11.1 Violated in 3 structures by 0.02 A. Peak 6104 from cnoeabs.peaks (2.21, 0.78, 24.28 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.48: HG2 GLU 77 + QD1 LEU 73 OK 29 100 30 98 3.3-7.1 5804=62, 3275/5705=55...(9) HG2 GLU 25 + HG2 LYS 26 OK 27 41 70 92 4.7-7.8 94/4.9=44, 1.8/5802=43...(9) HE2 LYS 68 - QD1 LEU 73 far 0 97 0 - 9.1-11.9 HG2 GLU 77 - HG2 LYS 26 far 0 41 0 - 9.5-10.9 Violated in 10 structures by 0.05 A. Peak 6105 from cnoeabs.peaks (2.22, 0.84, 24.71 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.67: HG2 GLU 77 + QD2 LEU 73 OK 58 100 60 97 3.5-6.4 5804/2.1=58, 5795/4.6=49...(9) HG3 MET 11 + QD2 LEU 73 OK 20 63 45 72 4.3-12.5 ~4243=58, 4249/5708=26, ~3191=10 HE2 LYS 68 - QD2 LEU 73 far 0 100 0 - 8.9-11.2 HG2 GLU 25 - QD2 LEU 73 far 0 100 0 - 9.9-13.6 Violated in 14 structures by 0.34 A. Peak 6106 from cnoeabs.peaks (2.99, 0.78, 24.28 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.95: HB2 TYR 70 + QD1 LEU 73 OK 95 100 95 100 4.2-6.1 2.5/4699=92, 3.0/5713=91...(18) HE3 LYS 91 - QD1 LEU 73 far 0 78 0 - 8.0-26.5 HE2 LYS 91 - QD1 LEU 73 far 0 78 0 - 8.1-25.7 HB3 HIS 15 - QD1 LEU 73 far 0 76 0 - 8.6-13.5 HB3 HIS 15 - HG2 LYS 26 far 0 26 0 - 9.6-18.4 Violated in 6 structures by 0.21 A. Peak 6107 from cnoeabs.peaks (1.38, 0.78, 24.28 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.79: QB ALA 69 + QD1 LEU 73 OK 79 100 80 99 2.1-5.6 5574/6145=59...(16) HB3 LEU 12 - QD1 LEU 73 far 10 99 10 - 4.8-9.9 QB ALA 89 - QD1 LEU 73 far 6 63 10 - 3.5-22.6 QB ALA 67 - QD1 LEU 73 far 0 95 0 - 6.7-8.6 HG2 LYS 68 - QD1 LEU 73 far 0 90 0 - 8.1-10.5 HB3 LYS 56 - QD1 LEU 73 far 0 99 0 - 9.3-13.2 Violated in 5 structures by 0.28 A. Peak 6108 from cnoeabs.peaks (1.33, 0.87, 19.18 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.95: HB VAL 50 + QB ALA 75 OK 95 100 100 95 4.8-5.3 2.1/6109=63, 2.1/5763=59...(6) HB2 LYS 26 - QB ALA 75 far 0 85 0 - 6.2-7.5 QB ALA 89 - QB ALA 75 far 0 63 0 - 7.3-20.2 HG3 LYS 91 - QB ALA 75 far 0 76 0 - 7.5-24.5 HG2 LYS 91 - QB ALA 75 far 0 76 0 - 8.7-23.4 HG3 LYS 31 - QB ALA 75 far 0 63 0 - 9.4-9.9 QB ALA 60 - QB ALA 75 far 0 87 0 - 9.9-10.5 Violated in 20 structures by 0.67 A. Peak 6109 from cnoeabs.peaks (0.25, 0.87, 19.18 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.94: QG2 VAL 50 + QB ALA 75 OK 94 95 100 100 3.4-3.9 2.1/6108=85, 2.1/5763=61...(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 3 assignments used, quality = 0.92: HB VAL 52 + QB ALA 75 OK 92 100 100 92 2.4-4.3 6089/4672=58, 6090=49...(7) HG2 GLN 55 - QB ALA 75 far 5 100 5 - 5.1-7.1 HB3 MET 21 - QB ALA 75 far 0 96 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 6111 from cnoeabs.peaks (2.92, 3.94, 58.16 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.85: HB3 PHE 80 + HA LEU 76 OK 85 100 85 100 2.9-4.9 2.5/4240=80, 5892=80...(15) HB2 ASP 53 - HA LEU 76 far 0 87 0 - 8.0-10.7 HE3 LYS 14 - HA LEU 76 far 0 100 0 - 8.5-27.5 HE2 LYS 14 - HA LEU 76 far 0 100 0 - 9.0-26.8 Violated in 6 structures by 0.26 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 3.0-4.9 5883=97, 2.5/4240=92...(15) HD3 PRO 81 - HA LEU 76 far 0 96 0 - 6.0-6.9 HB2 PHE 57 - HA LEU 76 far 0 100 0 - 8.2-8.8 HD2 ARG 27 - HA LEU 76 far 0 90 0 - 8.5-10.1 Violated in 14 structures by 0.22 A. Peak 6114 from cnoeabs.peaks (1.21, 0.71, 23.37 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.87: HG3 LYS 26 + QD2 LEU 76 OK 87 100 100 87 2.1-3.8 2.9/6185=41, 6115/2.1=34...(7) QG2 THR 83 - QD2 LEU 76 far 5 100 5 - 4.5-10.2 HG2 LYS 14 - QD2 LEU 76 far 0 99 0 - 7.8-19.0 Violated in 1 structures by 0.01 A. Peak 6115 from cnoeabs.peaks (1.23, 0.88, 26.00 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.70: HG3 LYS 26 + QD1 LEU 76 OK 70 81 95 91 3.7-5.8 6114/2.1=65, ~6185=34...(6) QG2 THR 83 - QD1 LEU 76 lone 5 93 45 12 4.8-10.8 2.1/5936=7, ~5935=4 HG2 LYS 17 - QD1 LEU 76 far 0 96 0 - 5.7-9.4 HG2 LYS 14 - QD1 LEU 76 far 0 71 0 - 6.5-17.5 HB2 LEU 79 - QD1 LEU 76 far 0 71 0 - 6.5-7.1 Violated in 8 structures by 0.15 A. Peak 6116 from cnoeabs.peaks (0.77, 1.87, 33.27 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 79 + HB3 LYS 78 OK 97 97 100 100 2.0-4.5 5815/2.8=75, 896/372=69...(15) QD1 LEU 23 - HB3 LYS 78 far 0 95 0 - 5.8-7.9 QD1 LEU 73 - HB3 LYS 78 far 0 100 0 - 6.5-10.4 QD1 LEU 30 - HB3 LYS 78 far 0 100 0 - 8.2-10.2 HG2 LYS 26 - HB3 LYS 78 far 0 65 0 - 9.8-11.9 Violated in 3 structures by 0.03 A. Peak 6117 from cnoeabs.peaks (1.77, 4.01, 55.46 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.93: HD3 LYS 78 + HA LEU 79 OK 93 93 100 100 3.4-5.0 5816/3383=66, 376/2.9=61...(11) HB3 GLN 55 - HA LEU 79 far 0 83 0 - 6.6-8.3 HB2 ARG 27 - HA LEU 79 far 0 99 0 - 7.6-9.7 QB ALA 74 - HA LEU 79 far 0 99 0 - 8.3-8.7 Violated in 3 structures by 0.05 A. Peak 6118 from cnoeabs.peaks (2.07, 1.51, 28.78 ppm; 4.09 A): 2 out of 10 assignments used, quality = 0.68: QE MET 21 + HD3 LYS 17 OK 55 93 65 91 2.3-6.0 4443=52, 4442/3.0=35...(8) QE MET 21 + HD2 LYS 17 OK 29 93 35 90 3.3-6.7 4443/1.8=46, 4442/3.0=35...(8) HB2 MET 21 - HD2 LYS 17 far 14 96 15 - 4.3-8.4 HB2 MET 21 - HD3 LYS 17 poor 11 96 35 31 2.8-7.2 4.2/4443=26, 4.6/2659=3...(4) HG2 GLU 22 - HD3 LYS 17 far 5 100 5 - 4.6-8.3 HB3 GLU 25 - HD3 LYS 17 far 0 71 0 - 5.5-10.1 HG2 GLU 22 - HD2 LYS 17 far 0 100 0 - 5.5-8.1 HB3 GLU 25 - HD2 LYS 17 far 0 71 0 - 5.6-9.3 HG3 GLU 33 - HD2 LYS 56 far 0 71 0 - 7.3-11.4 HA ALA 75 - HD2 LYS 56 far 0 59 0 - 8.8-11.0 Violated in 11 structures by 0.37 A. Peak 6119 from cnoeabs.peaks (1.51, 2.07, 36.01 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.78: HB3 LYS 26 + HG2 GLU 22 OK 56 97 65 88 4.5-7.6 6185/5772=38, ~4459=37...(8) QB ALA 72 + HG2 GLU 22 OK 50 92 60 90 4.8-6.1 4458/1.8=72, 4467/75=33...(6) HD3 LYS 17 - HG2 GLU 22 far 10 100 10 - 4.6-8.3 HD2 LYS 17 - HG2 GLU 22 far 0 100 0 - 5.5-8.1 HG3 ARG 27 - HG2 GLU 22 far 0 97 0 - 8.7-12.3 QB ALA 71 - HG2 GLU 22 far 0 96 0 - 9.7-10.8 Violated in 17 structures by 0.23 A. Peak 6120 from cnoeabs.peaks (1.49, 1.94, 29.30 ppm; 4.43 A): 2 out of 9 assignments used, quality = 0.85: HD2 LYS 17 + HB3 GLU 22 OK 66 81 90 90 3.4-8.7 3.7/6124=39, 6121/1.8=33...(8) HD3 LYS 17 + HB3 GLU 22 OK 57 81 80 89 2.6-8.7 3.7/6124=39, 6122/3.0=31...(8) QB ALA 72 - HB3 GLU 22 poor 20 100 20 - 4.1-6.6 HB2 LEU 85 - HB2 GLU 77 far 5 54 10 - 3.9-17.2 HB3 LEU 76 - HB3 GLU 22 far 0 68 0 - 5.8-8.3 HB3 LEU 76 - HB2 GLU 77 far 0 52 0 - 6.0-6.5 HG LEU 12 - HB3 GLU 22 far 0 71 0 - 6.1-11.6 HG LEU 79 - HB2 GLU 77 far 0 77 0 - 7.8-9.7 QB ALA 72 - HB2 GLU 77 far 0 84 0 - 8.8-9.6 Violated in 4 structures by 0.18 A. Peak 6121 from cnoeabs.peaks (1.50, 1.84, 29.30 ppm; 4.98 A): 2 out of 5 assignments used, quality = 0.93: HD2 LYS 17 + HB2 GLU 22 OK 78 93 95 88 3.5-8.3 6120/1.8=48, 6122/3.0=35...(5) HD3 LYS 17 + HB2 GLU 22 OK 69 93 85 86 2.2-8.6 6120/1.8=42, ~6120=37...(6) HB3 LYS 26 - HB2 GLU 22 far 8 76 10 - 5.3-7.6 QB ALA 72 - HB2 GLU 22 far 5 100 5 - 5.7-7.3 HG3 ARG 27 - HB2 GLU 22 far 0 76 0 - 10.0-12.1 Violated in 3 structures by 0.16 A. Peak 6122 from cnoeabs.peaks (1.49, 3.89, 59.27 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.69: HD3 LYS 17 + HA GLU 22 OK 45 81 65 87 3.0-7.9 3.7/6202=49, 6120/3.0=31...(6) HD2 LYS 17 + HA GLU 22 OK 43 81 60 89 3.8-7.5 3.7/6202=49, 6120/3.0=36...(7) QB ALA 72 - HA GLU 22 far 0 100 0 - 6.2-7.2 HB3 LEU 76 - HA GLU 22 far 0 68 0 - 8.2-9.2 HG LEU 12 - HA GLU 22 far 0 71 0 - 8.7-12.9 Violated in 8 structures by 0.30 A. Peak 6123 from cnoeabs.peaks (2.08, 1.72, 34.03 ppm; 4.35 A): 1 out of 9 assignments used, quality = 0.52: QE MET 21 + HB3 LYS 17 OK 52 78 80 82 2.4-6.0 4442/2.9=33, 6118/3.7=32...(8) QE MET 21 - HB2 LYS 17 poor 19 78 30 80 2.9-6.8 4442/2.9=33, 6118/3.7=32...(7) HB2 MET 21 - HB3 LYS 17 far 12 83 15 - 3.8-7.5 HG2 GLU 22 - HB3 LYS 17 far 5 97 5 - 4.5-8.0 HG2 GLU 22 - HB2 LYS 17 far 5 97 5 - 4.9-9.7 HB2 MET 21 - HB2 LYS 17 far 0 83 0 - 5.3-9.0 HG3 GLU 33 - HB3 LYS 31 far 0 58 0 - 5.8-8.2 HB3 GLU 25 - HB3 LYS 17 far 0 89 0 - 6.1-9.4 HB3 GLU 25 - HB2 LYS 17 far 0 89 0 - 6.4-10.9 Violated in 14 structures by 0.46 A. Peak 6124 from cnoeabs.peaks (1.93, 1.72, 34.03 ppm; 3.93 A): 2 out of 10 assignments used, quality = 0.74: HB3 GLU 22 + HB3 LYS 17 OK 63 92 90 76 2.5-6.8 3.0/6202=40, 581/4314=26...(6) HB3 GLU 22 + HB2 LYS 17 OK 30 92 50 65 3.2-7.0 ~6202=29, 6120/3.7=21...(6) HB2 GLU 33 - HB3 LYS 31 far 0 62 0 - 6.3-8.0 HG3 GLU 49 - HB3 LYS 31 far 0 74 0 - 6.7-9.5 HB VAL 20 - HB3 LYS 17 far 0 97 0 - 7.4-9.5 QE MET 48 - HB3 LYS 31 far 0 73 0 - 7.9-8.8 HB VAL 20 - HB2 LYS 17 far 0 97 0 - 8.4-10.4 HB2 LEU 76 - HB2 LYS 17 far 0 87 0 - 9.4-13.2 HB2 LEU 76 - HB3 LYS 17 far 0 87 0 - 9.7-11.9 HG3 PRO 84 - HB2 LYS 17 far 0 81 0 - 9.8-25.5 Violated in 7 structures by 0.26 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 5.9-6.3 4580/3.2=83, 3.6/6125=67...(9) HA VAL 52 + HA VAL 50 OK 63 63 100 100 6.4-6.9 ~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 3.4-4.1 6062=100, 143/6061=100...(12) H GLU 49 + HA VAL 50 OK 97 97 100 100 4.7-4.9 ~211=80, ~3963=77...(12) 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 3.8-4.6 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; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 30 + HA VAL 52 OK 99 100 100 100 2.6-3.0 6131=100, 1881/6033=21...(6) HA ASP 53 - HA VAL 52 far 0 89 0 - 4.4-4.4 Violated in 1 structures by 0.00 A. Peak 6131 from cnoeabs.peaks (4.27, 4.22, 54.95 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.65: HA VAL 52 + HA LEU 30 OK 65 100 100 65 2.6-3.0 6130=54, 6033/1881=12...(5) HA ALA 86 - HA LEU 87 far 0 69 0 - 4.3-4.6 HA VAL 52 - HA ASP 53 far 0 86 0 - 4.4-4.4 HA ALA 89 - HA LEU 87 far 0 63 0 - 4.7-7.0 HA LEU 85 - HA LEU 87 far 0 76 0 - 6.1-7.9 HA LYS 78 - HA LEU 87 far 0 71 0 - 7.8-21.9 Violated in 20 structures by 0.35 A. Peak 6132 from cnoeabs.peaks (9.16, 4.22, 54.95 ppm; 2.91 A): 1 out of 5 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=37...(8) H ASP 53 - HA LEU 30 far 10 100 10 - 3.7-4.5 HE ARG 27 - HA ASP 53 far 0 59 0 - 3.9-6.8 HE ARG 27 - HA LEU 30 far 0 76 0 - 4.5-9.7 H VAL 50 - HA LEU 30 far 0 100 0 - 8.1-8.5 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 = 0.91: H GLN 55 + HG3 GLU 51 OK 76 100 85 89 3.5-6.0 5200/3.9=49, 986/5155=31...(10) H GLN 55 + HG2 GLU 51 OK 64 100 70 91 3.3-5.3 5200/3.9=49, 986/5155=39...(9) Violated in 3 structures by 0.02 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 8 assignments used, quality = 0.98: HA TYR 70 + HG LEU 73 OK 98 98 100 100 2.3-3.9 4207/3185=78...(14) HA PRO 84 - HG LEU 85 poor 17 67 25 - 3.0-6.5 HA PRO 84 - HG LEU 87 far 4 73 5 - 3.0-12.9 HA TYR 70 - HG LEU 87 far 0 94 0 - 5.1-27.9 HA PRO 81 - HG LEU 85 far 0 60 0 - 5.7-13.3 HA PRO 81 - HG LEU 87 far 0 66 0 - 6.0-17.3 HA ARG 28 - HG LEU 23 far 0 83 0 - 6.5-7.8 HA TYR 70 - HG LEU 85 far 0 89 0 - 8.7-23.3 Violated in 0 structures by 0.00 A. Peak 6138 from cnoeabs.peaks (1.88, 1.67, 42.30 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.87: HG3 PRO 19 + HB3 LEU 73 OK 87 97 90 100 2.0-5.4 6140/1.8=72, 6145/3.1=69...(16) HB3 MET 11 - HB3 LEU 73 far 5 92 5 - 4.7-16.7 HB2 MET 11 - HB3 LEU 73 far 4 89 5 - 4.6-17.6 HB3 LYS 78 - HB3 LEU 73 far 0 99 0 - 8.8-10.6 HB3 GLN 58 - HB3 LEU 73 far 0 93 0 - 9.8-12.0 Violated in 15 structures by 0.33 A. Peak 6139 from cnoeabs.peaks (1.97, 1.67, 42.30 ppm; 4.21 A): 3 out of 9 assignments used, quality = 0.99: HB2 PRO 19 + HB3 LEU 73 OK 94 99 95 100 2.2-5.1 2.3/6138=68, ~6140=45...(22) HB3 PRO 19 + HB3 LEU 73 OK 81 96 85 100 2.2-5.3 2.3/6138=68, ~6140=45...(21) HG2 PRO 19 + HB3 LEU 73 OK 29 96 30 100 2.0-6.1 1.8/6138=74, ~6140=50...(21) HB2 LEU 76 - HB3 LEU 73 far 7 68 10 - 5.0-5.9 HB2 GLU 77 - HB3 LEU 73 far 0 95 0 - 6.9-8.7 HB3 GLU 22 - HB3 LEU 73 far 0 60 0 - 7.8-10.8 HB2 LYS 78 - HB3 LEU 73 far 0 78 0 - 8.3-9.9 HE3 LYS 68 - HB3 LEU 73 far 0 92 0 - 9.4-11.9 HB2 GLN 58 - HB3 LEU 73 far 0 97 0 - 9.9-12.3 Violated in 7 structures by 0.04 A. Peak 6140 from cnoeabs.peaks (1.88, 1.75, 42.30 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.88: HG3 PRO 19 + HB2 LEU 73 OK 88 97 90 100 2.2-6.3 6138/1.8=83, 6145/3.1=74...(16) HB3 MET 11 - HB2 LEU 73 far 5 92 5 - 5.4-17.0 HB2 MET 11 - HB2 LEU 73 far 0 89 0 - 5.7-18.0 HB3 LYS 78 - HB2 LEU 73 far 0 99 0 - 8.8-10.1 HB3 PRO 84 - HB2 LEU 73 far 0 76 0 - 9.6-19.9 Violated in 16 structures by 0.36 A. Peak 6141 from cnoeabs.peaks (1.99, 1.75, 42.30 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: HB3 PRO 19 + HB2 LEU 73 OK 95 100 95 100 2.4-5.3 2.3/6140=63, ~6138=47...(22) HB2 PRO 19 + HB2 LEU 73 OK 94 99 95 100 3.0-5.3 2.3/6140=63, ~6138=47...(23) HG2 PRO 19 - HB2 LEU 73 poor 17 68 25 - 3.1-6.8 HB2 GLU 77 - HB2 LEU 73 far 0 65 0 - 5.6-7.5 HB2 LYS 78 - HB2 LEU 73 far 0 99 0 - 7.7-9.2 HG2 PRO 84 - HB2 LEU 73 far 0 97 0 - 9.3-20.8 Violated in 7 structures by 0.06 A. Peak 6144 from cnoeabs.peaks (1.95, 1.62, 26.72 ppm; 3.63 A): 2 out of 29 assignments used, quality = 0.90: HG2 PRO 19 + HG LEU 73 OK 78 99 80 99 2.6-5.3 ~6145=44, ~6147=44...(19) HB2 PRO 19 + HG LEU 73 OK 52 65 80 98 2.2-5.0 ~6145=37, ~6147=37...(21) HB2 GLU 77 - HG LEU 85 far 5 91 5 - 4.4-16.1 HB3 PRO 81 - HG LEU 87 far 4 84 5 - 3.9-19.0 HB2 LEU 76 - HG LEU 85 far 0 90 0 - 4.7-17.6 HB2 LEU 76 - HG LEU 73 far 0 99 0 - 5.1-6.6 HB2 GLU 77 - HG LEU 87 far 0 96 0 - 5.3-20.9 HG3 PRO 84 - HG LEU 85 far 0 92 0 - 6.0-8.5 HB3 GLU 22 - HG LEU 23 far 0 94 0 - 6.3-8.1 HB2 PRO 19 - HG LEU 23 far 0 62 0 - 6.4-7.3 HB3 GLU 22 - HG LEU 73 far 0 97 0 - 6.5-10.7 HG3 PRO 84 - HG LEU 87 far 0 97 0 - 6.7-13.7 HB VAL 20 - HG LEU 73 far 0 92 0 - 6.9-9.4 HB2 LEU 76 - HG LEU 23 far 0 96 0 - 6.9-7.8 HB2 GLU 77 - HG LEU 73 far 0 99 0 - 7.4-9.8 HB2 PRO 19 - HG LEU 87 far 0 61 0 - 7.5-23.4 HB VAL 20 - HG LEU 23 far 0 88 0 - 7.6-9.0 HB3 PRO 81 - HG LEU 85 far 0 77 0 - 7.6-14.0 HB2 PRO 19 - HG LEU 85 far 0 55 0 - 8.0-22.0 HG2 PRO 19 - HG LEU 23 far 0 96 0 - 8.0-9.6 HG2 PRO 19 - HG LEU 87 far 0 96 0 - 8.0-25.6 HB2 LEU 76 - HG LEU 87 far 0 96 0 - 8.2-19.7 HB3 GLU 22 - HG LEU 87 far 0 93 0 - 8.3-22.4 HG2 PRO 19 - HG LEU 85 far 0 90 0 - 9.1-23.9 HB2 GLU 51 - HG LEU 23 far 0 88 0 - 9.2-10.9 HB2 GLN 58 - HG LEU 73 far 0 99 0 - 9.3-12.2 HB3 GLU 22 - HG LEU 85 far 0 88 0 - 9.6-23.0 QE MET 48 - HG LEU 23 far 0 74 0 - 9.8-11.3 QE MET 48 - HG LEU 73 far 0 78 0 - 10.0-11.1 Violated in 5 structures by 0.15 A. Peak 6145 from cnoeabs.peaks (1.87, 0.78, 24.28 ppm; 3.56 A): 1 out of 12 assignments used, quality = 0.80: HG3 PRO 19 + QD1 LEU 73 OK 80 100 80 100 2.4-5.7 4376=65, 6147/2.1=64...(17) HB3 MET 11 - QD1 LEU 73 poor 14 71 20 - 3.1-12.0 HB2 MET 11 - QD1 LEU 73 far 7 65 10 - 3.6-12.8 HB2 GLU 22 - HG2 LYS 26 far 1 24 5 - 3.9-5.8 HB3 LYS 78 - QD1 LEU 73 far 0 100 0 - 6.5-10.4 HB VAL 66 - QD1 LEU 73 far 0 71 0 - 6.9-10.1 HB3 GLN 58 - QD1 LEU 73 far 0 73 0 - 7.3-10.2 HB2 GLU 22 - QD1 LEU 73 far 0 71 0 - 7.8-9.9 HB3 PRO 84 - QD1 LEU 73 far 0 95 0 - 8.6-19.1 HB2 GLU 49 - QD1 LEU 73 far 0 78 0 - 9.4-12.4 HG3 PRO 19 - HG2 LYS 26 far 0 41 0 - 9.8-11.0 HB3 LYS 78 - HG2 LYS 26 far 0 41 0 - 9.8-11.9 Violated in 6 structures by 0.40 A. Peak 6146 from cnoeabs.peaks (1.97, 0.78, 24.28 ppm; 3.38 A): 3 out of 20 assignments used, quality = 0.94: HG2 PRO 19 + QD1 LEU 73 OK 69 99 70 99 3.1-5.8 1.8/6145=66, ~6147=38...(23) HB3 PRO 19 + QD1 LEU 73 OK 65 89 75 98 3.3-4.8 2.3/6145=58, ~6147=32...(21) HB2 PRO 19 + QD1 LEU 73 OK 42 95 45 99 3.6-5.0 2.3/6145=58, ~6147=32...(23) HB2 LEU 76 - QD1 LEU 73 far 8 81 10 - 4.2-6.4 HB2 GLU 77 - QD1 LEU 73 far 0 99 0 - 4.5-8.4 HB3 GLU 22 - HG2 LYS 26 far 0 25 0 - 5.3-6.8 HB2 GLU 25 - HG2 LYS 26 far 0 23 0 - 5.4-7.1 HB2 LEU 76 - HG2 LYS 26 far 0 28 0 - 5.7-7.2 HB2 LYS 78 - QD1 LEU 73 far 0 65 0 - 6.0-9.5 HB3 GLU 22 - QD1 LEU 73 far 0 73 0 - 6.9-9.1 HB VAL 20 - QD1 LEU 73 far 0 60 0 - 7.1-9.4 HB2 GLN 58 - QD1 LEU 73 far 0 99 0 - 7.5-10.5 HB3 PRO 19 - HG2 LYS 26 far 0 32 0 - 7.5-8.8 HB2 PRO 19 - HG2 LYS 26 far 0 36 0 - 7.5-8.7 HG3 PRO 84 - QD1 LEU 73 far 0 87 0 - 7.7-19.3 HE3 LYS 68 - QD1 LEU 73 far 0 83 0 - 8.1-10.9 HB3 PRO 81 - QD1 LEU 73 far 0 100 0 - 8.4-13.6 HG2 PRO 84 - QD1 LEU 73 far 0 60 0 - 9.0-19.2 HG2 PRO 19 - HG2 LYS 26 far 0 40 0 - 9.5-10.9 HB2 LYS 78 - HG2 LYS 26 far 0 21 0 - 9.7-11.7 Violated in 11 structures by 0.15 A. Peak 6147 from cnoeabs.peaks (1.86, 0.84, 24.71 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.97: HG3 PRO 19 + QD2 LEU 73 OK 97 98 100 99 1.9-4.0 6145/2.1=66, 4375=62...(17) HB2 GLU 22 - QD2 LEU 73 far 0 90 0 - 5.8-9.6 HB VAL 66 - QD2 LEU 73 far 0 90 0 - 7.2-10.1 HB3 LYS 78 - QD2 LEU 73 far 0 96 0 - 7.3-9.6 HB3 PRO 84 - QD2 LEU 73 far 0 100 0 - 7.9-18.3 Violated in 4 structures by 0.04 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 93 100 95 98 2.7-5.2 1.8/6147=63, ~6145=37...(18) HB2 PRO 19 + QD2 LEU 73 OK 76 87 90 98 2.1-4.5 2.3/6147=56, ~6145=31...(20) HB3 PRO 19 + QD2 LEU 73 OK 76 78 100 97 1.8-4.2 2.3/6147=56, ~6145=31...(19) HB2 LEU 76 + QD2 LEU 73 OK 54 90 75 79 2.9-6.2 1.8/6174=48...(4) HB2 GLU 77 - QD2 LEU 73 far 0 100 0 - 4.6-7.7 HB3 GLU 22 - QD2 LEU 73 far 0 85 0 - 5.2-8.8 HB VAL 20 - QD2 LEU 73 far 0 73 0 - 6.5-8.6 HG3 PRO 84 - QD2 LEU 73 far 0 95 0 - 7.4-18.8 HB3 PRO 81 - QD2 LEU 73 far 0 99 0 - 8.8-12.5 HE3 LYS 68 - QD2 LEU 73 far 0 71 0 - 9.0-10.8 HB2 GLN 58 - QD2 LEU 73 far 0 100 0 - 9.1-11.7 Violated in 2 structures by 0.01 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 2.4-5.1 3.0/4258=90, 4318=72...(8) 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 = 0.87: QD2 LEU 73 + HA THR 13 OK 87 100 95 92 2.2-13.2 5714=74, 2.1/6152=46...(6) QD2 LEU 87 - HA THR 13 poor 20 98 20 - 3.5-19.4 QD2 LEU 85 - HA THR 13 far 0 100 0 - 4.6-19.3 Violated in 10 structures by 0.54 A. Peak 6152 from cnoeabs.peaks (0.77, 4.33, 60.93 ppm; 3.82 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 73 + HA THR 13 OK 78 100 85 92 3.5-12.7 2.1/6151=78...(6) QD1 LEU 12 + HA THR 13 OK 20 63 35 91 4.1-6.5 ~3802=30, ~19=27...(13) QD1 LEU 23 - HA THR 13 far 0 93 0 - 8.4-19.0 QG1 VAL 20 - HA THR 13 far 0 63 0 - 9.7-14.6 HG2 LYS 26 - HA THR 13 far 0 68 0 - 9.7-22.1 Violated in 15 structures by 0.09 A. Peak 6153 from cnoeabs.peaks (2.08, 1.10, 21.44 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.91: HG2 GLU 22 + QG2 THR 13 OK 91 96 95 100 3.3-13.4 4463=96, 1.8/4460=75...(7) HB3 GLU 77 - QG2 THR 13 far 14 96 15 - 4.7-16.9 QE MET 21 - QG2 THR 13 far 11 76 15 - 5.2-8.2 HA ALA 75 - QG2 THR 13 far 0 65 0 - 7.2-19.4 HB2 MET 21 - QG2 THR 13 far 0 81 0 - 7.5-13.1 HB3 GLU 25 - QG2 THR 13 far 0 90 0 - 8.0-15.7 QE MET 21 - QG1 VAL 66 far 0 54 0 - 8.4-9.8 Violated in 9 structures by 0.53 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 3.2-4.9 4404/2.1=100, ~5582=84...(8) 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 1.9-3.8 4319=80, 5.7/4323=59...(15) 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 3.0-3.4 4526=100, 90/1035=65...(13) H LYS 26 - HA LEU 73 far 0 80 0 - 9.2-10.3 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 3.7-4.1 379/5882=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; 4.28 A): 1 out of 6 assignments used, quality = 0.99: HB2 LYS 26 + HA LEU 23 OK 99 100 100 100 3.8-4.6 605/4526=65, 2.9/4523=60...(11) QB ALA 86 - HA LEU 73 far 0 45 0 - 7.4-19.5 HB VAL 50 - HA LEU 23 far 0 97 0 - 8.3-9.8 HB VAL 50 - HA LEU 73 far 0 74 0 - 8.4-9.4 HB3 LYS 68 - HA LEU 73 far 0 58 0 - 8.9-10.2 HB2 LYS 26 - HA LEU 73 far 0 79 0 - 9.2-10.0 Violated in 9 structures by 0.06 A. Peak 6160 from cnoeabs.peaks (1.50, 3.93, 57.73 ppm; 3.63 A): 2 out of 12 assignments used, quality = 0.95: QB ALA 72 + HA LEU 73 OK 78 80 100 98 3.8-3.9 342/3.0=64, 4.5=51...(15) HB3 LYS 26 + HA LEU 23 OK 77 78 100 98 2.2-3.6 1.8/6159=56, 2.9/4523=43...(15) QB ALA 72 - HA LEU 23 far 5 100 5 - 4.5-5.1 HB2 LEU 85 - HA LEU 73 far 0 65 0 - 5.8-19.5 HG3 ARG 27 - HA LEU 23 far 0 78 0 - 6.0-7.3 QB ALA 71 - HA LEU 73 far 0 52 0 - 6.5-6.8 HD3 LYS 17 - HA LEU 23 far 0 95 0 - 7.1-12.2 HG LEU 79 - HA LEU 23 far 0 81 0 - 7.1-8.7 HG LEU 79 - HA LEU 73 far 0 58 0 - 8.2-9.7 HB3 LYS 26 - HA LEU 73 far 0 56 0 - 8.3-9.5 HD2 LYS 17 - HA LEU 23 far 0 95 0 - 8.4-12.1 QB ALA 71 - HA LEU 23 far 0 73 0 - 8.7-9.5 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 = 0.99: HG3 GLU 22 + HG3 LYS 26 OK 94 99 95 100 3.2-7.5 4459=98, 4462/6114=77...(10) HB3 GLU 25 + HG3 LYS 26 OK 89 90 100 99 3.7-5.8 93/608=81, 600/4502=53...(9) HG3 GLU 22 - HG2 LYS 14 far 0 98 0 - 7.3-19.2 Violated in 1 structures by 0.01 A. Peak 6162 from cnoeabs.peaks (2.07, 0.75, 23.98 ppm; 6.17 A): 3 out of 10 assignments used, quality = 0.99: HG2 GLU 22 + HG2 LYS 26 OK 95 100 95 100 2.6-7.8 ~4459=81, 6119/2.9=51...(12) HB3 GLU 25 + HG2 LYS 26 OK 70 71 100 99 3.8-6.9 4.6/607=90, 3.0/5802=42...(10) HB3 GLU 77 + QD1 LEU 73 OK 33 41 85 94 3.8-7.6 ~6105=48, 3.0/5802=46...(7) HA ALA 75 - QD1 LEU 73 poor 8 31 25 - 5.9-8.5 HG2 GLU 22 - QD1 LEU 73 far 0 41 0 - 7.2-9.0 QE MET 21 - QD1 LEU 73 far 0 35 0 - 7.8-10.4 HB2 MET 21 - HG2 LYS 26 far 0 96 0 - 8.1-10.5 HA ALA 75 - HG2 LYS 26 far 0 87 0 - 8.7-9.6 HB3 GLU 77 - HG2 LYS 26 far 0 100 0 - 9.5-11.5 QE MET 21 - HG2 LYS 26 far 0 93 0 - 9.6-10.7 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 2.0-4.0 5285/2.1=97, 5282/1.8=94...(29) 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 2.8-5.5 4742/2.1=99, 5278/1.8=95...(31) 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 1 assignment used, quality = 0.78: HG3 GLN 58 + HG12 ILE 35 OK 78 78 100 100 2.0-3.9 4743/2.1=100...(29) 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: HB2 SER 36 - HD2 LYS 44 far 10 100 10 - 6.3-14.5 HA2 GLY 40 - HD2 LYS 44 lone 2 99 70 3 4.9-10.3 Violated in 11 structures by 0.45 A. Peak 6167 from cnoeabs.peaks (0.83, 1.32, 27.31 ppm; 5.69 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 47 + HG3 ARG 45 OK 99 99 100 100 2.9-6.0 4840/1.8=99, 6011/3.0=44...(4) QG1 VAL 47 + HG3 ARG 45 OK 82 95 90 97 5.5-8.2 ~4840=91, ~6011=36...(4) QG2 VAL 47 - HD3 LYS 44 far 2 46 5 - 5.5-10.3 QG1 VAL 47 - HD3 LYS 44 far 0 41 0 - 7.6-12.6 QG2 ILE 35 - HG3 ARG 45 far 0 97 0 - 8.9-11.8 QG2 ILE 35 - HD3 LYS 44 far 0 43 0 - 9.7-15.4 Violated in 1 structures by 0.01 A. Peak 6168 from cnoeabs.peaks (1.87, 0.82, 20.93 ppm; 3.21 A): 2 out of 11 assignments used, quality = 0.99: HB ILE 35 + QG1 VAL 47 OK 96 99 100 97 2.2-2.9 2120=48, 3.2/4837=40...(16) HB3 GLN 58 + QG1 VAL 47 OK 66 73 100 90 2.8-3.3 5287=42, 2.9/5270=33...(10) HB ILE 35 - QG2 VAL 47 far 8 54 15 - 3.9-4.7 HB3 GLN 58 - QG2 VAL 47 far 0 34 0 - 4.8-5.5 HB3 GLU 37 - QG2 VAL 47 far 0 54 0 - 4.9-6.3 HB2 GLU 49 - QG1 VAL 47 far 0 78 0 - 5.1-5.8 HB3 GLU 37 - QG1 VAL 47 far 0 99 0 - 6.2-7.5 HB VAL 66 - QG2 VAL 47 far 0 33 0 - 7.5-8.0 HB2 GLU 49 - QG2 VAL 47 far 0 37 0 - 7.7-8.2 HB VAL 66 - QG1 VAL 47 far 0 71 0 - 8.1-8.8 HB3 MET 11 - QG2 VAL 47 far 0 33 0 - 9.9-19.3 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 = 0.84: HB ILE 35 + QG2 VAL 47 OK 74 85 90 97 3.9-4.7 2120/2.1=37, ~4841=31...(13) HB ILE 35 + QG1 VAL 47 OK 40 41 100 97 2.2-2.9 3.0/4841=55, 2120=36...(15) HB3 GLU 37 - QG2 VAL 47 far 0 99 0 - 4.9-6.3 HB2 GLU 49 - QG1 VAL 47 far 0 52 0 - 5.1-5.8 HB3 GLU 37 - QG1 VAL 47 far 0 54 0 - 6.2-7.5 HB VAL 66 - QG2 VAL 47 far 0 96 0 - 7.5-8.0 HB2 GLU 49 - QG2 VAL 47 far 0 98 0 - 7.7-8.2 HB VAL 66 - QG1 VAL 47 far 0 50 0 - 8.1-8.8 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 1.9-4.9 280/5392=89, 5388/2.1=84...(4) H SER 62 - HB2 LYS 44 poor 19 35 55 - 5.2-11.0 H SER 62 - HB3 GLU 37 far 0 74 0 - 8.4-11.5 H SER 62 - HB2 GLU 37 far 0 55 0 - 9.5-12.9 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 2.1-3.6 4477=100, 1.8/4476=85...(13) HB2 LEU 79 - HG LEU 76 far 0 99 0 - 5.7-6.5 HG2 LYS 17 - HG LEU 76 far 0 83 0 - 8.8-13.4 HG3 LYS 17 - HG LEU 76 far 0 96 0 - 9.5-13.6 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 96 3.9-4.7 4482/869=35...(12) QD1 LEU 73 - HB2 LEU 76 poor 19 93 20 - 4.2-6.4 HG2 LYS 26 - HB2 LEU 76 far 0 93 0 - 5.7-7.2 QD1 LEU 12 - HB2 LEU 76 far 0 90 0 - 6.1-13.1 QD2 LEU 79 - HB2 LEU 76 far 0 76 0 - 6.2-7.8 QD1 LEU 79 - HB2 LEU 76 far 0 71 0 - 6.7-8.3 QD1 LEU 30 - HB2 LEU 76 far 0 99 0 - 7.3-8.4 QG1 VAL 20 - HB2 LEU 76 far 0 90 0 - 9.0-10.1 Violated in 11 structures by 0.16 A. Peak 6173 from cnoeabs.peaks (0.84, 1.95, 41.92 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.92: QD2 LEU 73 + HB2 LEU 76 OK 75 100 80 94 2.9-6.2 3167/4222=74...(4) QB ALA 75 + HB2 LEU 76 OK 66 68 100 96 4.5-4.7 3.6/869=62, 5760=37...(11) QD2 LEU 85 - HB2 LEU 76 far 10 99 10 - 2.3-15.8 QD2 LEU 87 - HB2 LEU 76 far 0 100 0 - 6.7-15.7 HD2 LYS 26 - HB2 LEU 76 far 0 99 0 - 8.0-9.4 QD2 LEU 30 - HB2 LEU 76 far 0 68 0 - 8.7-9.6 Violated in 4 structures by 0.07 A. Peak 6174 from cnoeabs.peaks (0.84, 1.46, 41.92 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.43: QD2 LEU 73 + HB3 LEU 76 OK 43 100 50 85 3.7-7.5 3167/4224=70...(5) QD2 LEU 85 - HB3 LEU 76 far 10 100 10 - 2.6-15.2 HD2 LYS 26 - HB3 LEU 76 far 0 97 0 - 6.9-8.3 QD2 LEU 87 - HB3 LEU 76 far 0 100 0 - 7.9-14.3 Violated in 19 structures by 1.23 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 3.9-5.0 4.1/5846=87, 4.1/5845=81...(12) H VAL 50 - QD1 LEU 79 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 6176 from cnoeabs.peaks (9.14, 0.78, 21.77 ppm; 5.89 A): 2 out of 3 assignments used, quality = 0.98: H ASP 53 + QD2 LEU 79 OK 96 97 100 99 5.4-6.7 4.1/5851=77, 4.1/5850=74...(6) HE ARG 27 + QD2 LEU 79 OK 51 99 90 57 4.6-7.4 ~4554=33, 2559/5851=18...(4) H VAL 50 - QD2 LEU 79 far 0 85 0 - 7.4-9.5 Violated in 1 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 = 0.50: HG2 ARG 27 + QD1 LEU 79 OK 50 60 100 84 3.4-4.9 4722/5868=50...(5) HD3 LYS 56 - QD1 LEU 79 far 0 100 0 - 7.5-9.8 HB3 LYS 56 - QD1 LEU 79 far 0 97 0 - 7.9-9.2 Violated in 4 structures by 0.03 A. Peak 6178 from cnoeabs.peaks (8.80, 1.53, 28.78 ppm; 5.01 A): 4 out of 4 assignments used, quality = 0.98: H PHE 57 + HD2 LYS 56 OK 85 100 85 100 4.5-6.1 250/2635=85...(16) H ASN 18 + HD3 LYS 17 OK 60 64 95 99 2.3-6.2 46/3.0=69, 43/5.1=57...(10) H ASN 18 + HD2 LYS 17 OK 57 64 90 99 2.9-6.4 46/3.0=69, 43/5.1=57...(10) H GLY 54 + HD2 LYS 56 OK 35 89 45 87 4.5-7.6 986/5167=47...(10) 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 = 0.95: H THR 38 + HB2 ARG 45 OK 95 99 100 96 3.4-6.2 4783/1.8=66, 4782/2.9=55...(6) Violated in 3 structures by 0.06 A. Peak 6185 from cnoeabs.peaks (1.52, 0.71, 23.37 ppm; 3.64 A): 2 out of 9 assignments used, quality = 0.93: HB3 LYS 26 + QD2 LEU 76 OK 90 100 100 90 2.7-3.6 2.9/6114=56, ~6115=25...(11) QB ALA 72 + QD2 LEU 76 OK 33 57 70 82 4.0-5.1 5680/2.1=33...(10) HG3 ARG 27 - QD2 LEU 76 far 0 100 0 - 5.3-6.9 HD3 LYS 17 - QD2 LEU 76 far 0 93 0 - 6.8-10.4 HG LEU 30 - QD2 LEU 76 far 0 89 0 - 7.1-7.7 HB2 LEU 85 - QD2 LEU 76 far 0 97 0 - 7.3-15.3 HD2 LYS 17 - QD2 LEU 76 far 0 93 0 - 7.4-10.3 QB ALA 71 - QD2 LEU 76 far 0 100 0 - 7.6-8.3 HB3 LEU 87 - QD2 LEU 76 far 0 98 0 - 9.5-16.3 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 1.9-3.8 1.8/6188=88, 2.3/5574=81...(17) HA PRO 19 - QB ALA 69 far 5 96 5 - 5.0-5.8 HB3 SER 62 - QB ALA 69 far 0 97 0 - 7.6-9.7 HA3 GLY 16 - QB ALA 69 far 0 65 0 - 7.7-10.8 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 83 100 100 2.2-4.0 2.3/5574=67, 1.8/6186=60...(15) HA ALA 67 - QB ALA 69 far 0 60 0 - 4.7-5.0 Violated in 2 structures by 0.02 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 2.7-3.5 1501/4404=85, 4386=83...(10) HD21 ASN 63 - HA ALA 69 far 0 96 0 - 9.0-14.1 H LYS 17 - HA ALA 69 far 0 100 0 - 9.9-11.6 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 4 assignments used, quality = 0.94: QE MET 48 + HG3 LYS 64 OK 94 99 95 100 2.8-5.5 4869=99, 4870/1.8=86...(17) HB VAL 47 - HG3 LYS 64 far 0 99 0 - 7.7-9.0 HB2 GLU 33 - HG3 LYS 64 far 0 100 0 - 8.4-11.4 HB VAL 20 - HG3 LYS 64 far 0 100 0 - 10.0-12.3 Violated in 9 structures by 0.33 A. Peak 6192 from cnoeabs.peaks (2.26, 0.82, 20.93 ppm; 5.06 A): 2 out of 3 assignments used, quality = 0.96: HG3 GLN 58 + QG1 VAL 47 OK 92 92 100 100 2.7-3.3 1.8/6193=93, 2.9/5287=86...(15) HG3 GLN 58 + QG2 VAL 47 OK 46 46 100 99 5.3-5.9 ~6193=67, ~5287=59...(9) HG3 MET 11 - QG2 VAL 47 far 0 52 0 - 9.8-18.8 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 = 1.00: HG2 GLN 58 + QG1 VAL 47 OK 100 100 100 100 4.2-4.7 2.9/5287=73...(14) HG2 GLN 58 - QG2 VAL 47 far 0 55 0 - 6.7-7.3 Violated in 7 structures by 0.04 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 3.1-4.5 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 4.5-5.2 3.0/4678=92, 6196/2.1=74...(10) Violated in 1 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 3.5-4.0 3.0/4680=93, 6195/2.1=72...(14) Violated in 0 structures by 0.00 A. Peak 6200 from cnoeabs.peaks (0.95, 0.90, 41.58 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.86: QG2 VAL 52 + HB3 LEU 30 OK 81 92 100 88 3.2-4.1 5131/4582=47, ~4587=21...(11) QG1 VAL 52 + HB3 LEU 30 OK 30 97 40 76 3.7-5.2 ~4587=21, ~6131=20...(10) Violated in 2 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 3.0-3.9 5698/4478=77...(13) Violated in 0 structures by 0.00 A. Peak 6202 from cnoeabs.peaks (1.71, 3.89, 59.27 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.65: HB3 LYS 17 + HA GLU 22 OK 65 99 70 93 3.7-6.4 6124/3.0=58, 4314/3.0=50...(6) HB2 LYS 17 - HA GLU 22 poor 20 99 20 - 4.1-8.0 HB2 LEU 30 - HA GLU 22 far 0 76 0 - 9.9-11.7 HB3 ARG 27 - HA GLU 22 far 0 90 0 - 10.0-10.8 Violated in 14 structures by 0.53 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 2.8-3.6 5581=94, 3.0/4404=75...(22) H ASN 63 - QG2 VAL 20 far 0 100 0 - 8.1-9.3 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 2.9-3.6 103/2.1=84, 4.0/4584=77...(14) H LEU 79 - QD1 LEU 30 far 0 87 0 - 7.4-8.5 H LYS 56 - QD1 LEU 30 far 0 65 0 - 8.5-9.7 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 3.7-4.3 100/2.1=80, 4.0/4545=71...(12) H LEU 79 - QD2 LEU 30 far 0 92 0 - 7.5-8.5 H LYS 56 - QD2 LEU 30 far 0 73 0 - 7.9-8.5 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 = 0.81: QG2 THR 13 + QD1 LEU 76 OK 81 92 95 93 1.8-11.7 4280=44, 4364/6048=39...(13) HG3 LYS 14 - QD1 LEU 76 far 0 97 0 - 6.2-17.1 QG1 VAL 66 - QD1 LEU 76 far 0 60 0 - 8.7-10.0 Violated in 1 structures by 0.42 A. Peak 6207 from cnoeabs.peaks (1.09, 0.71, 23.37 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.94: QG2 THR 13 + QD2 LEU 76 OK 94 99 95 100 3.6-13.2 6206/2.1=94...(8) HG3 LYS 14 - QD2 LEU 76 far 0 100 0 - 7.1-18.6 Violated in 17 structures by 0.71 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=34...(4) HA LEU 12 - HD2 HIS 10 poor 6 71 30 29 3.7-7.8 4.0/4256=29 Violated in 3 structures by 0.01 A. Peak 4526 from aronoe.peaks (3.06, 7.00, 119.73 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: HB3 HIS 10 + HD2 HIS 10 OK 98 100 100 98 2.7-4.0 4.0=94, 3.0/1104=52...(4) * HB2 HIS 10 + HD2 HIS 10 OK 98 100 100 98 2.7-3.9 4.0=94, 3.0/1104=52...(4) Violated in 0 structures by 0.00 A. Peak 4527 from aronoe.peaks (3.06, 7.00, 119.73 ppm; 3.88 A): 2 out of 2 assignments used, quality = 1.00: * HB3 HIS 10 + HD2 HIS 10 OK 98 100 100 98 2.7-4.0 4.0=94, 3.0/1104=52...(4) HB2 HIS 10 + HD2 HIS 10 OK 98 100 100 98 2.7-3.9 4.0=94, 3.0/1104=52...(4) 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 2.2-4.4 1307=59 Violated in 2 structures by 0.02 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 1 assignment used, quality = 1.00: * HB3 HIS 15 + HD2 HIS 15 OK 100 100 100 100 3.0-4.0 4.0=100 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 3.1-3.2 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 2.5-2.6 2.5=100 HG2 MET 48 - QD TYR 32 far 0 90 0 - 4.6-5.1 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 2.3-2.3 2.5=100 HB3 ASN 24 - QD TYR 32 far 0 100 0 - 5.7-7.0 HE2 LYS 65 - QD TYR 32 far 0 71 0 - 6.9-12.3 HE3 LYS 65 - QD TYR 32 far 0 60 0 - 7.6-11.9 HB3 ASN 18 - QD TYR 32 far 0 100 0 - 8.3-10.3 HB2 ASN 18 - QD TYR 32 far 0 100 0 - 8.6-11.2 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 - 9.9-10.6 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; 4.67 A): 2 out of 3 assignments used, quality = 1.00: * HA HIS 42 + HD2 HIS 42 OK 100 100 100 100 2.3-4.8 4.6=100 HA ASP 43 + HD2 HIS 42 OK 48 65 90 81 3.9-6.2 3.0/4628=64, 3.0/4629=46 HA THR 38 - HD2 HIS 42 far 0 83 0 - 7.3-14.0 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 2.7-3.9 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 3.0-3.2 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 - 7.4-10.2 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 2.4-2.6 2.4=100 HG2 MET 48 - QD PHE 46 far 0 80 0 - 4.9-6.3 HB2 ASP 43 - QD PHE 46 far 0 60 0 - 7.4-10.2 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): 2 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 OK 41 73 100 56 3.8-3.8 3.8=46, 4632/5406=11...(4) QD TYR 70 - QD PHE 46 far 0 93 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 4558 from aronoe.peaks (7.32, 7.01, 131.21 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.93: QE PHE 46 + QD PHE 46 OK 75 75 100 100 2.2-2.2 2.2=100 * HZ PHE 46 + QD PHE 46 OK 71 100 100 72 3.8-3.8 3.8=56, 4632/5406=17...(5) QD TYR 70 - QD PHE 46 far 0 97 0 - 7.5-8.6 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 2.8-3.2 3.7=100 HA LYS 56 + QD PHE 57 OK 96 99 100 97 2.6-3.7 3991/773=62...(13) HA ASN 90 - QD PHE 57 far 0 92 0 - 8.5-27.7 HA ASN 24 - QD PHE 57 far 0 65 0 - 9.2-10.6 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 4 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 - 8.4-10.4 HD3 PRO 81 - QD PHE 57 far 0 98 0 - 9.0-10.8 HB2 PHE 80 - QD PHE 57 far 0 95 0 - 9.4-10.9 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 2.3-2.5 2.5=100 HB3 ASP 53 - QD PHE 57 far 0 81 0 - 6.5-7.9 HE3 LYS 56 - QD PHE 57 far 0 99 0 - 6.8-8.5 HE2 LYS 56 - QD PHE 57 far 0 96 0 - 7.1-8.4 HB2 ASN 90 - QD PHE 57 far 0 63 0 - 8.0-29.3 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 - 5.2-5.6 QD PHE 80 - QD PHE 57 far 0 100 0 - 8.0-8.5 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 - 8.4-9.9 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 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 4574 from aronoe.peaks (7.16, 6.93, 127.99 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.92: * QD PHE 57 + HZ PHE 57 OK 92 100 100 92 3.8-3.8 3.8=63, 4672/5742=21...(14) QD PHE 57 - HZ PHE 80 far 0 82 0 - 8.4-9.9 Violated in 20 structures by 0.54 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 - 4.8-6.0 QE PHE 57 - HZ PHE 80 far 0 81 0 - 7.0-8.6 QD PHE 80 - HZ PHE 57 far 0 100 0 - 7.4-8.0 H LYS 78 - HZ PHE 80 far 0 77 0 - 8.1-9.2 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 2.4-3.1 3124=97, 3.0/847=49...(15) 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 2.3-2.5 2.5=100 HD2 ARG 45 - QD TYR 70 far 0 57 0 - 7.1-11.3 HD3 ARG 45 - QD TYR 70 far 0 57 0 - 7.7-11.1 HE3 LYS 91 - QD TYR 70 far 0 85 0 - 8.4-33.8 HE2 LYS 91 - QD TYR 70 far 0 85 0 - 8.4-32.9 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 2.3-2.6 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 - 8.3-9.1 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 2 assignments used, quality = 1.00: * QD TYR 70 + QE TYR 70 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 46 - QE TYR 70 far 0 95 0 - 9.6-10.8 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 2.4-2.7 3424=100, 3.0/4713=45...(16) Violated in 0 structures by 0.00 A. Peak 4585 from aronoe.peaks (3.17, 7.20, 132.98 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.98: * HB2 PHE 80 + QD PHE 80 OK 98 98 100 100 2.3-2.7 2.5=100 HD3 PRO 81 - QD PHE 80 far 5 94 5 - 4.1-5.1 HD2 ARG 27 - QD PHE 80 far 0 92 0 - 6.5-8.6 HD2 ARG 28 - QD PHE 80 far 0 99 0 - 9.6-13.7 HB2 PHE 57 - QD PHE 80 far 0 100 0 - 9.6-10.3 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 5 assignments used, quality = 1.00: * HB3 PHE 80 + QD PHE 80 OK 100 100 100 100 2.3-2.7 2.5=100 HB2 ASP 53 - QD PHE 80 far 0 94 0 - 7.0-9.2 HE3 LYS 14 - QD PHE 80 far 0 100 0 - 7.6-25.5 HE2 LYS 14 - QD PHE 80 far 0 100 0 - 8.0-25.0 HB2 ASN 24 - QD PHE 80 far 0 96 0 - 10.0-11.0 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; 3.62 A): 1 out of 2 assignments used, quality = 0.98: * HZ PHE 80 + QD PHE 80 OK 98 100 100 98 3.8-3.8 3.8=87, ~4717=30...(12) HZ PHE 57 - QD PHE 80 far 0 100 0 - 7.4-8.0 Violated in 20 structures by 0.18 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 H LYS 78 - QE PHE 80 far 0 100 0 - 6.6-7.1 QE PHE 57 - QE PHE 80 far 0 97 0 - 6.6-7.4 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 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 4593 from aronoe.peaks (7.20, 6.93, 128.25 ppm; 3.08 A): 2 out of 6 assignments used, quality = 0.97: * QD PHE 80 + HZ PHE 80 OK 86 100 100 86 3.8-3.8 4589=61, ~4717=20...(11) QE PHE 57 + HZ PHE 57 OK 77 77 100 100 2.2-2.2 2.2=100 H LYS 78 - HZ PHE 57 far 0 82 0 - 4.8-6.0 QE PHE 57 - HZ PHE 80 far 0 97 0 - 7.0-8.6 QD PHE 80 - HZ PHE 57 far 0 82 0 - 7.4-8.0 H LYS 78 - HZ PHE 80 far 0 100 0 - 8.1-9.2 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 - 7.2-8.0 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 2.1-2.3 654=99, 652/2.5=61...(12) 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 4.5-5.3 5688/2.2=99, 5687=99...(15) H TYR 70 - QD TYR 32 far 0 97 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 4598 from aronoe.peaks (9.44, 6.82, 132.71 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: H GLU 33 + QD TYR 32 OK 100 100 100 100 4.0-4.4 147=100, 144/2.5=76...(16) H GLU 49 + QD TYR 32 OK 98 99 100 99 4.4-5.2 205/4606=51, 726/4925=50...(10) 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 3.2-3.9 5688=97, 2.9/5698=64...(15) H TYR 70 - QE TYR 32 far 0 90 0 - 6.1-6.8 H ARG 28 - QE TYR 32 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 4600 from aronoe.peaks (8.68, 6.66, 117.47 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: H TYR 32 + QE TYR 32 OK 100 100 100 100 4.4-4.6 653=99, 654/2.2=97...(6) Violated in 15 structures by 0.06 A. Peak 4601 from aronoe.peaks (9.13, 6.66, 117.47 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: H ASP 53 - QE TYR 32 far 0 68 0 - 8.7-9.5 HE ARG 27 - QE TYR 32 far 0 99 0 - 8.8-12.5 Violated in 20 structures by 4.60 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 2.9-3.3 4598=92, 133/654=85...(9) HA ASN 24 - QD TYR 32 far 0 65 0 - 6.4-7.1 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 2.6-3.4 5518=99, 4615/2.2=63...(23) 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 11 assignments used, quality = 0.83: QE MET 48 + QD TYR 32 OK 83 83 100 100 3.0-4.1 4925=83, 4884/2.5=61...(19) HB VAL 20 - QD TYR 32 far 0 95 0 - 5.9-6.8 HB2 GLU 33 - QD TYR 32 far 0 99 0 - 6.4-7.5 HG3 GLU 49 - QD TYR 32 far 0 73 0 - 6.6-7.8 HG2 PRO 19 - QD TYR 32 far 0 98 0 - 6.8-9.4 HB2 GLU 51 - QD TYR 32 far 0 89 0 - 6.9-8.5 HB2 PRO 19 - QD TYR 32 far 0 60 0 - 7.1-8.4 HB3 GLU 22 - QD TYR 32 far 0 99 0 - 9.5-11.5 HB2 GLN 58 - QD TYR 32 far 0 97 0 - 9.6-10.1 HB2 LEU 76 - QD TYR 32 far 0 100 0 - 9.9-11.5 HB VAL 47 - QD TYR 32 far 0 83 0 - 10.0-10.4 Violated in 2 structures by 0.01 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 3.5-4.5 2446/4925=58, 4907=52...(16) HB2 LYS 31 - QD TYR 32 far 0 99 0 - 5.1-5.5 HB3 GLU 33 - QD TYR 32 far 0 83 0 - 6.3-7.4 QB ALA 74 - QD TYR 32 far 0 85 0 - 7.7-8.4 HG2 GLU 51 - QD TYR 32 far 0 95 0 - 7.9-9.3 HG LEU 76 - QD TYR 32 far 0 95 0 - 8.3-9.5 HG3 GLU 51 - QD TYR 32 far 0 93 0 - 8.6-9.9 QE MET 11 - QD TYR 32 far 0 68 0 - 8.7-13.4 HB2 ARG 27 - QD TYR 32 far 0 85 0 - 9.1-10.8 HB2 LYS 65 - QD TYR 32 far 0 99 0 - 9.1-10.1 Violated in 10 structures by 0.12 A. Peak 4607 from aronoe.peaks (1.67, 6.82, 132.71 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.93: HB2 LEU 30 + QD TYR 32 OK 86 87 100 99 4.2-5.1 4619/2.2=79...(10) HB3 LYS 31 + QD TYR 32 OK 45 65 70 99 5.5-5.8 3.0/4603=77, 4.1/654=76...(7) HD2 LYS 31 - QD TYR 32 far 0 100 0 - 6.1-6.5 HB3 GLU 51 - QD TYR 32 far 0 97 0 - 6.8-8.4 HD3 LYS 31 - QD TYR 32 far 0 100 0 - 6.8-7.1 HB3 LEU 73 - QD TYR 32 far 0 100 0 - 8.6-9.7 HB3 ARG 27 - QD TYR 32 far 0 71 0 - 9.5-11.9 HG3 ARG 28 - QD TYR 32 far 0 97 0 - 9.8-12.7 Violated in 2 structures by 0.00 A. Peak 4608 from aronoe.peaks (1.52, 6.82, 132.71 ppm; 3.63 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 71 + QD TYR 32 OK 100 100 100 100 3.2-3.7 5637=81, 5638/2.2=67...(17) QB ALA 72 + QD TYR 32 OK 73 73 100 99 3.9-4.5 5698/2.2=47, 4.2/5637=37...(15) HG LEU 30 - QD TYR 32 far 0 76 0 - 6.2-6.7 HD3 LYS 64 - QD TYR 32 far 0 99 0 - 7.0-9.8 HB2 LYS 56 - QD TYR 32 far 0 90 0 - 8.1-11.0 HG3 ARG 27 - QD TYR 32 far 0 100 0 - 9.4-11.7 HD2 LYS 56 - QD TYR 32 far 0 92 0 - 9.5-11.7 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 2.7-3.3 5030=75, 2.1/4613=53...(18) HG3 LYS 31 - QD TYR 32 far 0 68 0 - 4.4-6.0 QB ALA 60 - QD TYR 32 far 0 90 0 - 9.3-10.0 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 5 assignments used, quality = 1.00: HD2 LYS 68 + QD TYR 32 OK 100 100 100 100 3.7-4.2 3.0/4611=71, 3.0/5567=63...(44) HD3 LYS 68 + QD TYR 32 OK 100 100 100 100 4.4-4.9 3.0/4611=71, 3.0/5567=63...(44) QD1 LEU 34 - QD TYR 32 far 0 99 0 - 7.1-7.8 HG13 ILE 35 - QD TYR 32 far 0 100 0 - 8.3-9.0 HG3 LYS 26 - QD TYR 32 far 0 85 0 - 9.8-12.9 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 5 assignments used, quality = 0.96: HG3 LYS 68 + QD TYR 32 OK 96 96 100 100 1.9-3.7 5527=54, 4868/4925=48...(33) QD1 LEU 30 - QD TYR 32 far 0 81 0 - 4.8-5.3 QD1 LEU 23 - QD TYR 32 far 0 100 0 - 6.4-7.5 QD1 LEU 73 - QD TYR 32 far 0 92 0 - 7.4-9.6 QD2 LEU 79 - QD TYR 32 far 0 99 0 - 9.1-11.2 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 3.9-4.3 5037=79, 2.1/4609=76...(19) QG2 VAL 20 + QD TYR 32 OK 70 71 100 99 3.1-4.2 ~4408=41, 2.1/4407=38...(19) HG3 LYS 64 - QD TYR 32 far 0 100 0 - 7.2-9.5 QD2 LEU 76 - QD TYR 32 far 0 97 0 - 8.0-9.1 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 3.3-3.7 2.1/4609=83, 5047=75...(24) 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 3.3-4.1 2.1/5698=85, 5690=80...(12) HA ALA 71 - QE TYR 32 far 0 97 0 - 5.9-6.4 HA LEU 23 - QE TYR 32 far 0 70 0 - 6.2-7.4 HA LEU 76 - QE TYR 32 far 0 90 0 - 8.4-9.7 HA GLU 25 - QE TYR 32 far 0 90 0 - 8.5-9.2 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 3.6-4.3 5519=96, 5518/2.2=79...(19) Violated in 0 structures by 0.00 A. Peak 4616 from aronoe.peaks (2.85, 6.66, 117.47 ppm; 4.64 A): 1 out of 6 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 lone 18 100 100 18 3.7-4.9 4394/4408=15, 5561/5568=2 HB3 ASN 18 - QE TYR 32 far 0 99 0 - 6.8-8.8 HB2 ASN 18 - QE TYR 32 far 0 100 0 - 7.1-9.7 HE2 LYS 65 - QE TYR 32 far 0 68 0 - 7.4-12.7 HE3 LYS 65 - QE TYR 32 far 0 57 0 - 8.4-12.5 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 3 assignments used, quality = 0.99: HB2 TYR 32 + QE TYR 32 OK 99 99 100 100 4.4-4.5 4.4=100 HG2 MET 48 - QE TYR 32 far 0 75 0 - 6.1-6.8 HE3 LYS 26 - QE TYR 32 far 0 95 0 - 9.7-12.3 Violated in 20 structures by 0.02 A. Peak 4618 from aronoe.peaks (1.96, 6.66, 117.47 ppm; 4.62 A): 4 out of 9 assignments used, quality = 0.97: HB VAL 20 + QE TYR 32 OK 75 75 100 100 4.5-5.4 2.1/4408=89, 2.1/4410=77...(8) HE3 LYS 68 + QE TYR 32 OK 68 68 100 100 3.1-5.0 1.8/5570=70, 5567/2.2=57...(18) HG2 PRO 19 + QE TYR 32 OK 41 100 50 83 5.1-7.5 4380/5698=58...(5) HB2 PRO 19 + QE TYR 32 OK 32 84 45 86 5.0-6.3 5679/4614=42...(6) HB3 PRO 19 - QE TYR 32 far 0 75 0 - 6.7-7.9 HB3 GLU 22 - QE TYR 32 far 0 86 0 - 7.5-9.4 HB2 GLU 51 - QE TYR 32 far 0 99 0 - 7.7-9.2 HB2 LEU 76 - QE TYR 32 far 0 91 0 - 8.0-9.6 HB2 GLU 33 - QE TYR 32 far 0 86 0 - 8.3-9.5 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 = 0.95: HB2 LEU 30 + QE TYR 32 OK 95 98 100 96 3.3-4.3 4581/4625=48...(8) HB3 LYS 31 - QE TYR 32 far 0 88 0 - 6.6-6.8 HB3 LEU 73 - QE TYR 32 far 0 95 0 - 6.9-8.3 HB3 GLU 51 - QE TYR 32 far 0 100 0 - 7.6-9.1 HD2 LYS 31 - QE TYR 32 far 0 95 0 - 7.9-8.4 HB3 ARG 27 - QE TYR 32 far 0 91 0 - 8.1-10.3 HD3 LYS 31 - QE TYR 32 far 0 97 0 - 8.3-8.7 HG3 ARG 28 - QE TYR 32 far 0 80 0 - 8.4-11.8 HG2 ARG 28 - QE TYR 32 far 0 75 0 - 9.0-11.8 Violated in 3 structures by 0.01 A. Peak 4620 from aronoe.peaks (1.51, 6.66, 117.47 ppm; 3.20 A): 2 out of 8 assignments used, quality = 0.99: QB ALA 71 + QE TYR 32 OK 97 98 100 98 3.6-3.8 5638=68, 5637/2.2=47...(12) QB ALA 72 + QE TYR 32 OK 83 84 100 99 1.9-2.5 5698=54, 2.9/5688=42...(17) HG LEU 30 - QE TYR 32 far 0 62 0 - 4.6-5.5 HG3 ARG 27 - QE TYR 32 far 0 99 0 - 7.9-10.4 HB3 LYS 26 - QE TYR 32 far 0 99 0 - 8.3-9.0 HD3 LYS 64 - QE TYR 32 far 0 95 0 - 8.4-11.6 HB2 LYS 56 - QE TYR 32 far 0 96 0 - 8.7-11.5 HD2 LYS 56 - QE TYR 32 far 0 82 0 - 9.9-12.2 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 2.7-3.6 4609/2.2=72, 5031=69...(17) HB3 LYS 68 + QE TYR 32 OK 62 62 100 100 2.9-4.3 3.0/4615=45...(24) HG3 LYS 31 - QE TYR 32 far 0 80 0 - 6.4-7.5 HB2 LYS 26 - QE TYR 32 far 0 95 0 - 9.8-10.6 QB ALA 60 - QE TYR 32 far 0 96 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 4622 from aronoe.peaks (1.23, 6.66, 117.47 ppm; 4.48 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 23 - QE TYR 32 poor 17 57 30 - 4.8-6.1 HD2 LYS 68 - QE TYR 32 far 15 100 15 - 5.1-5.9 HD3 LYS 68 - QE TYR 32 far 5 100 5 - 5.3-6.4 HG3 LYS 26 - QE TYR 32 far 0 73 0 - 7.7-10.8 QD1 LEU 34 - QE TYR 32 far 0 94 0 - 8.6-9.5 HG2 LYS 17 - QE TYR 32 far 0 98 0 - 10.0-14.1 HB2 LEU 79 - QE TYR 32 far 0 78 0 - 10.0-11.5 Violated in 18 structures by 0.15 A. Peak 4623 from aronoe.peaks (0.90, 6.66, 117.47 ppm; 3.73 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 23 + QE TYR 32 OK 95 96 100 99 3.0-3.9 4478/5698=51, 6201=49...(13) HB3 LEU 30 + QE TYR 32 OK 94 100 100 94 3.0-4.6 1.8/4619=61...(8) QD1 LEU 76 - QE TYR 32 far 0 80 0 - 5.5-7.1 HD3 LYS 26 - QE TYR 32 far 0 100 0 - 8.5-10.7 QD1 LEU 87 - QE TYR 32 far 0 98 0 - 8.8-19.4 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 97 99 100 98 1.9-3.1 2.1/4408=50...(18) QG1 VAL 20 + QE TYR 32 OK 77 80 100 96 2.6-3.6 4408=48, 2.1/4410=36...(18) QG1 VAL 50 + QE TYR 32 OK 62 62 100 99 3.3-3.7 2.1/4625=46, 2.1/5031=42...(17) QD2 LEU 76 - QE TYR 32 far 0 98 0 - 6.3-7.4 QD1 LEU 79 - QE TYR 32 far 0 95 0 - 8.0-9.4 HG2 LYS 26 - QE TYR 32 far 0 75 0 - 8.3-10.4 HG3 LYS 64 - QE TYR 32 far 0 84 0 - 8.6-10.9 QD1 LEU 12 - QE TYR 32 far 0 80 0 - 8.8-12.2 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 2.9-3.3 5048=76, 2.1/5036=75...(21) 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 7 assignments used, quality = 0.93: HB3 LYS 14 + HD2 HIS 15 OK 77 87 100 89 2.0-5.4 3.0/4627=62, 3.0/4298=41...(4) HB2 LYS 14 + HD2 HIS 15 OK 69 87 90 89 2.6-6.4 3.0/4627=62, 3.0/4298=41...(4) HB2 LEU 12 - HD2 HIS 15 far 9 57 15 - 4.6-11.2 HG LEU 87 - HD2 HIS 15 far 0 85 0 - 6.5-25.4 HG LEU 85 - HD2 HIS 15 far 0 73 0 - 8.3-24.8 HB2 LEU 87 - HD2 HIS 15 far 0 57 0 - 8.8-27.1 HG LEU 73 - HD2 HIS 15 far 0 97 0 - 9.9-17.9 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 3 assignments used, quality = 0.65: HG3 LYS 14 + HD2 HIS 15 OK 65 83 100 79 2.5-5.0 1.8/4298=49, 3.0/4626=37 QG2 THR 13 - HD2 HIS 15 lone 1 90 35 2 3.7-8.3 QG1 VAL 66 - HD2 HIS 15 far 0 100 0 - 9.8-15.9 Violated in 5 structures by 0.01 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 80 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 1 assignment used, quality = 0.77: HB2 ASP 43 + HD2 HIS 42 OK 77 78 100 99 2.5-5.8 1.8/4628=98, 3.0/4546=28 Violated in 0 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 2.0-3.3 5406=93, 4631/2.2=70...(8) HA THR 38 - QD PHE 46 far 5 91 5 - 5.1-6.6 HA ASP 43 - QD PHE 46 far 0 78 0 - 7.3-10.0 HA GLU 33 - QD PHE 46 far 0 99 0 - 8.9-10.0 HA HIS 42 - QD PHE 46 far 0 99 0 - 9.3-12.0 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 5 assignments used, quality = 0.99: HA ASN 63 + QE PHE 46 OK 99 100 100 99 2.0-3.9 5406/2.2=82, 5407=60...(9) HA THR 38 - QE PHE 46 far 9 92 10 - 4.2-6.5 HA ASP 43 - QE PHE 46 far 0 78 0 - 6.7-10.3 HA HIS 42 - QE PHE 46 far 0 100 0 - 7.9-11.6 HA GLU 33 - QE PHE 46 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4632 from aronoe.peaks (4.64, 7.32, 129.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.78: HA ASN 63 + HZ PHE 46 OK 78 81 100 97 3.6-5.0 4631/2.2=65, 5406/3.8=55...(8) HA HIS 42 - HZ PHE 46 far 0 97 0 - 9.0-14.2 Violated in 2 structures by 0.02 A. Peak 4633 from aronoe.peaks (1.82, 7.01, 131.21 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.98: HB2 GLU 37 + QD PHE 46 OK 94 97 100 97 2.3-4.8 3.0/4742=59, 4818/3.7=45...(12) HB2 LYS 44 + QD PHE 46 OK 71 96 90 82 2.4-7.5 ~4796=25, ~4638=21...(10) HB VAL 66 - QD PHE 46 far 0 88 0 - 5.3-6.1 HB3 GLU 33 - QD PHE 46 far 0 96 0 - 9.9-11.8 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 2.6-3.3 4690=92, 4672/2.4=69...(17) HG3 LYS 44 - QD PHE 46 poor 18 73 25 - 3.8-9.0 HG2 ARG 45 - QD PHE 46 far 3 60 5 - 4.7-6.6 HD3 LYS 68 - QD PHE 46 far 0 70 0 - 7.0-8.6 HG13 ILE 35 - QD PHE 46 far 0 62 0 - 7.5-10.0 HD2 LYS 68 - QD PHE 46 far 0 73 0 - 7.6-8.9 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 3.4-4.4 4686=99, 2.1/4690=96...(17) QG2 VAL 66 - QD PHE 46 far 9 86 10 - 5.2-6.2 QG2 THR 38 - QD PHE 46 lone 4 82 30 16 2.3-6.7 4789/4742=13, 3.2/4805=2 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 - 7.7-10.5 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 GLU 37 + QE PHE 46 OK 97 100 100 98 3.1-5.0 ~4742=45, 4633/2.2=39...(14) HB2 LYS 44 + QE PHE 46 OK 89 100 90 99 2.1-8.1 ~4645=42, 1.8/4796=41...(14) HG3 GLU 37 + QE PHE 46 OK 74 76 100 98 2.4-5.0 ~4742=59, 1.8/4639=37...(14) HB2 LYS 65 - QE PHE 46 far 0 76 0 - 7.4-8.7 HB2 MET 48 - QE PHE 46 far 0 89 0 - 8.4-9.8 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 = 0.95: HG3 LYS 44 + QE PHE 46 OK 86 96 90 100 2.0-9.9 4645/2.2=61, 4798=47...(18) QD1 LEU 34 + QE PHE 46 OK 65 65 100 100 3.8-5.1 4634/2.2=77, 2.1/4685=75...(16) HG2 ARG 45 - QE PHE 46 far 0 89 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 4639 from aronoe.peaks (1.52, 7.34, 131.20 ppm; 4.62 A): 3 out of 6 assignments used, quality = 0.98: HG2 GLU 37 + QE PHE 46 OK 90 93 100 96 2.0-4.3 4642/2.2=40, 4742/2.2=37...(12) HB3 LYS 44 + QE PHE 46 OK 63 71 90 99 1.9-7.8 ~4645=40, 2.9/4638=39...(15) HD3 LYS 64 + QE PHE 46 OK 49 99 50 100 2.4-6.9 1.8/5444=67, 5446=47...(19) HB2 ARG 45 - QE PHE 46 far 0 99 0 - 5.9-7.3 HG LEU 34 - QE PHE 46 far 0 100 0 - 6.3-7.8 QB ALA 71 - QE PHE 46 far 0 100 0 - 9.6-10.7 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 = 0.54: HE3 LYS 44 + HZ PHE 46 OK 54 78 70 99 2.0-11.7 3.0/4643=65, 3.0/4644=65...(10) HE3 LYS 64 - HZ PHE 46 far 15 99 15 - 4.3-8.7 HE2 LYS 64 - HZ PHE 46 far 0 98 0 - 5.6-9.1 Violated in 7 structures by 1.06 A. Peak 4641 from aronoe.peaks (2.55, 7.32, 129.90 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 46 - HZ PHE 46 far 0 100 0 - 5.8-5.8 HG2 MET 48 - HZ PHE 46 far 0 78 0 - 8.9-10.1 Violated in 20 structures by 0.98 A. Peak 4642 from aronoe.peaks (1.52, 7.32, 129.90 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.91: HG2 GLU 37 + HZ PHE 46 OK 78 93 100 84 2.9-5.6 4639/2.2=35, 4742/3.8=30...(7) HB3 LYS 44 + HZ PHE 46 OK 57 71 80 100 3.6-9.6 2.9/4645=66, 3.7/4643=62...(14) HD3 LYS 64 - HZ PHE 46 poor 20 99 20 - 4.6-9.0 HB2 ARG 45 - HZ PHE 46 far 0 99 0 - 7.3-9.5 HG LEU 34 - HZ PHE 46 far 0 100 0 - 8.7-10.2 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 = 0.64: HD2 LYS 44 + HZ PHE 46 OK 64 81 80 100 3.1-11.6 1.8/4644=78, 3.0/4640=64...(14) QB ALA 67 - HZ PHE 46 far 0 60 0 - 6.5-7.7 HB3 LEU 34 - HZ PHE 46 far 0 78 0 - 8.5-10.5 Violated in 11 structures by 0.99 A. Peak 4644 from aronoe.peaks (1.30, 7.32, 129.90 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.84: HD3 LYS 44 + HZ PHE 46 OK 84 99 85 100 3.4-13.1 1.8/4643=79, 3.0/4640=65...(14) HG3 ARG 45 - HZ PHE 46 far 0 85 0 - 7.8-10.5 QB ALA 60 - HZ PHE 46 far 0 97 0 - 9.1-10.0 Violated in 5 structures by 0.87 A. Peak 4645 from aronoe.peaks (1.18, 7.32, 129.90 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.85: HG3 LYS 44 + HZ PHE 46 OK 85 100 85 100 2.4-11.8 3.0/4643=72, 3.0/4644=71...(15) HG2 ARG 45 - HZ PHE 46 far 0 98 0 - 8.1-10.1 Violated in 6 structures by 0.65 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 3.4-4.3 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 4.2-4.5 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 2.2-3.3 773=100, 256/2.5=77...(19) H GLY 54 - QD PHE 57 far 0 92 0 - 6.4-7.4 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 2.5-3.9 4652/2.2=70, 222/5085=59...(13) Violated in 0 structures by 0.00 A. Peak 4651 from aronoe.peaks (8.20, 7.21, 131.28 ppm; 4.76 A): 2 out of 3 assignments used, quality = 1.00: H LYS 56 + QE PHE 57 OK 100 100 100 100 4.5-5.0 242/5189=72, 987/5184=61...(12) H LEU 79 + QE PHE 57 OK 99 99 100 100 4.1-4.5 895/5866=83, 372/4660=78...(15) HE21 GLN 58 - QE PHE 57 far 0 93 0 - 9.8-11.4 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 2.5-3.9 4650/2.2=65...(13) 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 - 6.9-9.0 HD3 PRO 81 - QE PHE 57 far 0 86 0 - 7.3-9.3 HB2 PHE 80 - QE PHE 57 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 4655 from aronoe.peaks (2.16, 6.93, 127.99 ppm; 4.16 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 55 + HZ PHE 57 OK 99 99 100 100 3.0-5.0 1.8/5192=55, 2.9/5185=52...(16) HB VAL 52 + HZ PHE 57 OK 60 100 60 99 4.0-7.9 6089/4574=58, ~4664=49...(16) HB VAL 52 - HZ PHE 80 far 0 82 0 - 5.8-7.7 HG2 GLN 55 - HZ PHE 80 far 0 80 0 - 8.3-11.1 Violated in 8 structures by 0.03 A. Peak 4656 from aronoe.peaks (4.25, 7.21, 131.28 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: HA LYS 78 + QE PHE 57 OK 100 100 100 100 4.3-5.1 3.0/4660=86, 3.7/4662=77...(15) HA VAL 52 + QE PHE 57 OK 81 90 90 100 4.5-5.9 3.2/4664=82, 3.0/4652=76...(19) HA ASP 53 - QE PHE 57 far 0 86 0 - 6.2-7.4 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 59 77 90 85 4.5-6.0 5142/5866=58...(5) HE3 LYS 56 - QE PHE 57 far 0 99 0 - 6.5-8.8 HE2 LYS 56 - QE PHE 57 far 0 96 0 - 7.1-8.8 HB2 ASN 90 - QE PHE 57 far 0 65 0 - 10.0-27.3 Violated in 0 structures by 0.00 A. Peak 4658 from aronoe.peaks (2.15, 7.21, 131.28 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.81: HB VAL 52 + QE PHE 57 OK 59 99 60 100 2.0-5.8 2.1/4664=59, 5100=52...(19) HG2 GLN 55 + QE PHE 57 OK 53 96 55 100 2.9-4.9 1.8/5193=47, 5100=46...(23) Violated in 1 structures by 0.00 A. Peak 4659 from aronoe.peaks (2.02, 7.21, 131.28 ppm; 3.33 A): 4 out of 7 assignments used, quality = 0.97: HB2 GLN 55 + QE PHE 57 OK 78 93 85 100 2.0-4.8 5186=54, 1.8/5189=48...(24) HB2 LYS 78 + QE PHE 57 OK 59 59 100 100 2.0-3.2 1.8/4660=60, 2.8/4662=50...(21) HA ALA 75 + QE PHE 57 OK 58 59 100 98 2.9-3.2 2.1/4665=45, ~5741=33...(18) HG3 GLN 55 + QE PHE 57 OK 27 91 30 99 1.9-4.8 2.9/5186=41, 5193=39...(23) HG2 GLU 49 - QE PHE 57 far 0 99 0 - 7.1-7.9 HB2 LEU 23 - QE PHE 57 far 0 99 0 - 8.0-9.4 HB3 GLU 49 - QE PHE 57 far 0 99 0 - 9.1-9.6 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 4 assignments used, quality = 1.00: HB3 LYS 78 + QE PHE 57 OK 100 100 100 100 2.3-2.8 4675/2.2=63, 2.8/4662=61...(21) HG2 PRO 81 - QE PHE 57 far 0 96 0 - 8.5-10.4 HB2 GLU 49 - QE PHE 57 far 0 67 0 - 8.9-9.8 HB3 GLN 58 - QE PHE 57 far 0 82 0 - 9.2-9.5 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: HB3 GLN 55 + QE PHE 57 OK 89 90 100 100 2.0-4.0 1.8/5186=62, 5189=59...(21) QB ALA 74 + QE PHE 57 OK 80 97 85 97 3.5-4.8 5730/2.2=74, 5721/4.4=38...(10) HD3 LYS 78 + QE PHE 57 OK 77 86 90 100 3.4-4.6 3347=70, 2.9/4662=57...(21) HB2 ARG 27 - QE PHE 57 far 0 97 0 - 6.7-8.6 HB2 LYS 91 - QE PHE 57 far 0 65 0 - 7.3-26.1 HB2 LEU 73 - QE PHE 57 far 0 95 0 - 8.5-9.8 QE MET 11 - QE PHE 57 far 0 100 0 - 9.9-18.4 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 1.9-3.7 5826/2.2=56, 2.8/4660=56...(22) HB2 LEU 30 - QE PHE 57 far 0 73 0 - 6.3-9.4 HB3 LYS 91 - QE PHE 57 far 0 62 0 - 6.7-25.3 HB3 ARG 27 - QE PHE 57 far 0 88 0 - 6.9-9.5 HB3 LYS 31 - QE PHE 57 far 0 91 0 - 8.7-10.1 Violated in 3 structures by 0.01 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 3.2-4.2 2.1/5866=85, 5865/2.2=65...(21) HG3 LYS 78 + QE PHE 57 OK 90 90 100 100 1.9-3.9 1.8/4662=84, 2.8/4660=67...(22) HB2 LYS 56 - QE PHE 57 far 0 59 0 - 6.0-6.5 QB ALA 72 - QE PHE 57 far 0 80 0 - 6.7-7.5 HB3 LEU 76 - QE PHE 57 far 0 97 0 - 8.2-8.6 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 6 assignments used, quality = 0.67: QG2 VAL 52 + QE PHE 57 OK 67 67 100 99 1.9-4.3 4671/2.2=57, 2.1/5100=41...(18) QD2 LEU 23 - QE PHE 57 far 10 100 10 - 4.3-5.8 QD1 LEU 87 - QE PHE 57 far 0 82 0 - 6.0-17.5 HB3 LEU 30 - QE PHE 57 far 0 91 0 - 6.5-9.1 QD1 LEU 85 - QE PHE 57 far 0 75 0 - 9.1-17.1 HD3 LYS 26 - QE PHE 57 far 0 91 0 - 9.9-13.0 Violated in 6 structures by 0.07 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 2.6-3.5 4672/2.2=68, ~5740=44...(18) QD2 LEU 30 - QE PHE 57 far 0 77 0 - 5.1-6.4 QD2 LEU 73 - QE PHE 57 far 0 99 0 - 7.0-9.2 QD2 LEU 85 - QE PHE 57 far 0 97 0 - 7.1-17.4 QD2 LEU 87 - QE PHE 57 far 0 100 0 - 7.9-16.5 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 5 assignments used, quality = 0.99: QD1 LEU 79 + QE PHE 57 OK 99 99 100 100 2.5-3.6 5866=98, ~5872=35...(27) QD2 LEU 76 - QE PHE 57 far 0 91 0 - 6.7-7.4 QG2 VAL 20 - QE PHE 57 far 0 100 0 - 9.2-10.0 HG2 LYS 26 - QE PHE 57 far 0 88 0 - 9.7-10.9 QG1 VAL 20 - QE PHE 57 far 0 91 0 - 9.7-10.9 Violated in 2 structures by 0.01 A. Peak 4667 from aronoe.peaks (2.15, 7.16, 132.47 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.81: HB VAL 52 + QD PHE 57 OK 81 96 85 100 3.1-5.5 6089=94, 2.1/5104=83...(17) HG2 GLN 55 - QD PHE 57 far 9 90 10 - 4.9-6.7 Violated in 8 structures by 0.33 A. Peak 4668 from aronoe.peaks (2.03, 7.16, 132.47 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.92: HA ALA 75 + QD PHE 57 OK 85 85 100 100 2.9-3.4 2.1/4672=77, 4.4/5730=44...(18) HB2 GLN 55 + QD PHE 57 OK 45 100 45 100 3.9-6.3 5186/2.2=70, 5187=55...(17) HG3 GLN 55 - QD PHE 57 poor 20 100 20 - 3.9-6.6 HG2 GLU 49 - QD PHE 57 far 0 89 0 - 5.1-6.0 HB3 GLU 49 - QD PHE 57 far 0 92 0 - 7.2-7.7 HB2 LEU 23 - QD PHE 57 far 0 89 0 - 7.4-8.7 HG3 GLU 33 - QD PHE 57 far 0 65 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 4669 from aronoe.peaks (1.77, 7.16, 132.47 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 74 + QD PHE 57 OK 100 100 100 100 1.9-3.3 5730=88, 5721/2.5=60...(20) HB3 GLN 55 + QD PHE 57 OK 65 81 85 94 3.6-5.1 5189/2.2=38, ~5186=34...(14) HD3 LYS 78 - QD PHE 57 far 0 95 0 - 5.6-6.8 HB2 LEU 73 - QD PHE 57 far 0 89 0 - 7.5-8.9 HB2 ARG 27 - QD PHE 57 far 0 100 0 - 7.6-9.7 HB2 LYS 91 - QD PHE 57 far 0 78 0 - 8.0-25.4 HB3 MET 48 - QD PHE 57 far 0 85 0 - 8.8-9.5 HB2 MET 48 - QD PHE 57 far 0 76 0 - 9.0-9.6 QE MET 11 - QD PHE 57 far 0 100 0 - 9.1-17.6 HB2 LYS 31 - QD PHE 57 far 0 90 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 4670 from aronoe.peaks (1.49, 7.16, 132.47 ppm; 4.55 A): 3 out of 7 assignments used, quality = 0.96: HG LEU 79 + QD PHE 57 OK 78 87 90 100 4.9-5.7 ~5866=65, ~4666=63...(11) QB ALA 71 + QD PHE 57 OK 65 65 100 100 4.7-5.1 2681/2.5=92...(16) HB2 LYS 56 + QD PHE 57 OK 47 99 50 95 4.8-5.7 4.6/773=59, 3.0/4565=37...(11) QB ALA 72 - QD PHE 57 far 0 100 0 - 5.6-6.4 HG3 ARG 27 - QD PHE 57 far 0 71 0 - 7.6-9.3 HB3 LYS 26 - QD PHE 57 far 0 71 0 - 9.3-10.1 HB2 LEU 85 - QD PHE 57 far 0 83 0 - 9.4-20.0 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 2.5-3.7 5104=71, 4664/2.2=57...(21) QD2 LEU 23 - QD PHE 57 poor 19 97 30 64 3.8-4.9 5024/5038=33...(6) QG1 VAL 52 - QD PHE 57 far 0 81 0 - 4.6-5.4 HB3 LEU 30 - QD PHE 57 far 0 71 0 - 6.2-8.3 Violated in 3 structures by 0.01 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 2.4-3.1 5741=88, 5759/2.5=54...(22) QD2 LEU 30 - QD PHE 57 far 0 99 0 - 5.6-6.5 QD2 LEU 73 - QD PHE 57 far 0 78 0 - 6.2-8.4 QD2 LEU 85 - QD PHE 57 far 0 71 0 - 7.1-17.4 QD1 LEU 76 - QD PHE 57 far 0 85 0 - 7.2-7.7 QD2 LEU 87 - QD PHE 57 far 0 87 0 - 7.4-17.8 QD1 LEU 85 - QD PHE 57 far 0 63 0 - 9.2-17.3 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 2.0-3.2 5038=96, 5015/2.5=66...(21) QD2 LEU 76 - QD PHE 57 far 0 97 0 - 6.9-7.6 QG2 VAL 20 - QD PHE 57 far 0 73 0 - 7.9-8.7 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 9 assignments used, quality = 0.99: HB2 GLN 55 + HZ PHE 57 OK 87 98 90 99 2.4-5.2 5186/2.2=54, 5185=41...(19) HA ALA 75 + HZ PHE 57 OK 71 73 100 97 3.0-3.8 5740=40, 2.1/5742=31...(14) HG3 GLN 55 + HZ PHE 57 OK 62 97 65 98 2.3-5.1 5193/2.2=44, 2.9/5185=35...(16) HB2 LEU 23 - HZ PHE 80 far 0 74 0 - 6.3-8.8 HA ALA 75 - HZ PHE 80 far 0 53 0 - 7.4-9.2 HG3 GLN 55 - HZ PHE 80 far 0 76 0 - 8.3-11.9 HB2 GLN 55 - HZ PHE 80 far 0 77 0 - 8.3-11.6 HG2 GLU 49 - HZ PHE 57 far 0 96 0 - 9.1-9.9 HB2 LEU 23 - HZ PHE 57 far 0 96 0 - 9.8-11.2 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 2.2-4.7 4660/2.2=72, 5825=69...(24) HB2 GLU 22 - HZ PHE 80 far 0 53 0 - 7.5-10.7 HB3 LYS 78 - HZ PHE 80 far 0 81 0 - 8.1-11.0 HG2 PRO 81 - HZ PHE 57 far 0 99 0 - 8.8-11.1 Violated in 4 structures by 0.07 A. Peak 4676 from aronoe.peaks (1.77, 6.93, 127.99 ppm; 3.67 A): 3 out of 11 assignments used, quality = 0.99: HD3 LYS 78 + HZ PHE 57 OK 89 99 90 100 2.8-5.0 3347/2.2=62, 5829=61...(20) HB2 ARG 27 + HZ PHE 80 OK 77 82 100 94 2.2-4.5 2.9/4542=37...(15) HB3 GLN 55 + HZ PHE 57 OK 67 68 100 99 2.3-4.3 1.8/5185=46, ~5186=40...(16) QB ALA 74 - HZ PHE 57 far 0 100 0 - 5.3-6.5 HB3 ARG 28 - HZ PHE 80 far 0 77 0 - 7.8-9.9 HB2 ARG 27 - HZ PHE 57 far 0 100 0 - 8.0-9.6 HB2 ARG 28 - HZ PHE 80 far 0 75 0 - 8.1-10.9 HB2 LYS 91 - HZ PHE 57 far 0 89 0 - 9.2-30.3 HD3 LYS 78 - HZ PHE 80 far 0 78 0 - 9.4-11.3 HB3 GLN 55 - HZ PHE 80 far 0 49 0 - 9.4-11.4 QB ALA 74 - HZ PHE 80 far 0 82 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4677 from aronoe.peaks (1.71, 6.93, 127.99 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.83: HG2 LYS 78 + HZ PHE 57 OK 74 98 75 100 2.0-5.5 5826=81, 4662/2.2=67...(24) HB3 ARG 27 + HZ PHE 80 OK 36 74 55 89 3.7-5.7 2.9/4542=35, ~4722=26...(12) HB3 LYS 91 - HZ PHE 57 far 0 76 0 - 7.6-29.4 HB2 LEU 30 - HZ PHE 80 far 0 63 0 - 7.8-9.8 HG2 LYS 78 - HZ PHE 80 far 0 77 0 - 7.9-11.8 HB3 ARG 27 - HZ PHE 57 far 0 96 0 - 8.4-10.6 HB3 GLU 51 - HZ PHE 57 far 0 65 0 - 8.5-10.3 HB2 LEU 30 - HZ PHE 57 far 0 85 0 - 8.7-11.8 Violated in 15 structures by 0.11 A. Peak 4678 from aronoe.peaks (0.93, 6.93, 127.99 ppm; 3.97 A): 2 out of 6 assignments used, quality = 0.79: QG1 VAL 52 + HZ PHE 80 OK 66 68 100 97 3.4-4.7 4725/2.2=79, 5106=40...(13) QG2 VAL 52 + HZ PHE 57 OK 38 97 40 99 3.7-6.0 4664/2.2=61...(21) QG1 VAL 52 - HZ PHE 57 poor 18 90 20 - 4.6-5.8 QG2 VAL 52 - HZ PHE 80 far 0 75 0 - 5.0-6.4 QD2 LEU 23 - HZ PHE 80 far 0 70 0 - 5.3-7.1 QD2 LEU 23 - HZ PHE 57 far 0 92 0 - 5.8-7.2 Violated in 6 structures by 0.06 A. Peak 4679 from aronoe.peaks (0.74, 6.93, 127.99 ppm; 3.39 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 79 + HZ PHE 57 OK 99 100 100 100 2.8-4.1 5866/2.2=67, 2.1/5872=64...(21) QD1 LEU 79 + HZ PHE 80 OK 66 81 85 96 3.3-5.2 5868/2.2=52, 5867=26...(16) QD2 LEU 76 + HZ PHE 80 OK 27 51 75 72 3.8-4.8 5787/2.2=33...(7) HG2 LYS 26 - HZ PHE 80 poor 16 79 20 - 4.1-5.3 QD1 LEU 30 - HZ PHE 80 far 2 42 5 - 3.9-6.1 QD1 LEU 30 - HZ PHE 57 far 0 60 0 - 7.3-8.4 QD2 LEU 76 - HZ PHE 57 far 0 71 0 - 7.4-8.2 QG2 VAL 20 - HZ PHE 80 far 0 75 0 - 9.8-12.1 QG1 VAL 20 - HZ PHE 80 far 0 80 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4680 from aronoe.peaks (1.47, 6.93, 127.99 ppm; 3.46 A): 2 out of 9 assignments used, quality = 0.99: HG LEU 79 + HZ PHE 57 OK 94 100 95 99 2.7-4.8 2.1/5872=66, 5865=52...(15) HG3 LYS 78 + HZ PHE 57 OK 77 90 85 100 2.1-5.2 1.8/5826=61, 2.8/4675=49...(25) HG LEU 79 - HZ PHE 80 far 0 81 0 - 4.6-6.6 HB3 LEU 76 - HZ PHE 80 far 0 76 0 - 6.5-7.7 HB2 LYS 56 - HZ PHE 57 far 0 60 0 - 7.3-8.5 QB ALA 72 - HZ PHE 80 far 0 59 0 - 7.3-9.5 HG3 LYS 78 - HZ PHE 80 far 0 68 0 - 8.3-11.5 QB ALA 72 - HZ PHE 57 far 0 81 0 - 8.4-9.0 HB3 LEU 76 - HZ PHE 57 far 0 97 0 - 9.0-9.7 Violated in 0 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 2.3-3.2 847=99, 844/2.5=74...(17) H ALA 60 + QD TYR 70 OK 87 89 100 98 2.9-4.4 5339=60, 5354/2.5=55...(8) H ALA 72 - QD TYR 70 far 0 81 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 4682 from aronoe.peaks (8.31, 6.80, 117.89 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.97: H ALA 60 + QE TYR 70 OK 84 100 85 99 4.4-5.7 5339/2.2=85, 5354/4.4=61...(6) H TYR 70 + QE TYR 70 OK 81 81 100 100 4.6-5.0 847/2.2=76, 3.0/4683=67...(14) H LYS 64 - QE TYR 70 far 0 76 0 - 9.1-10.2 H GLY 16 - QE TYR 70 far 0 73 0 - 9.7-14.5 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 4.3-4.5 5713/4690=63...(8) HA ARG 45 - QE TYR 70 far 0 92 0 - 7.2-10.1 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 - 7.2-11.9 HD3 ARG 45 - QE TYR 70 far 0 71 0 - 7.6-11.1 HE3 LYS 91 - QE TYR 70 far 0 93 0 - 8.1-34.2 HE2 LYS 91 - QE TYR 70 far 0 93 0 - 8.2-33.2 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 7 assignments used, quality = 0.94: QE MET 11 + QE TYR 70 OK 94 99 95 99 2.0-13.6 4247=82, 4693/2.2=59...(11) HB2 LEU 73 - QE TYR 70 far 0 78 0 - 5.6-7.2 QB ALA 74 - QE TYR 70 far 0 100 0 - 6.2-7.7 HB2 LYS 91 - QE TYR 70 far 0 89 0 - 6.7-30.9 HB2 LYS 65 - QE TYR 70 far 0 96 0 - 8.0-8.9 HB2 MET 48 - QE TYR 70 far 0 87 0 - 8.2-10.7 HB3 MET 48 - QE TYR 70 far 0 73 0 - 8.4-10.4 Violated in 4 structures by 0.51 A. Peak 4686 from aronoe.peaks (1.37, 6.80, 117.89 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 69 + QE TYR 70 OK 95 97 100 98 4.3-4.9 5465/4688=59...(8) QB ALA 67 - QE TYR 70 far 5 100 5 - 5.1-6.3 QB ALA 89 - QE TYR 70 lone 1 87 50 1 2.1-29.5 HG2 LYS 91 - QE TYR 70 far 0 76 0 - 5.9-31.8 HG3 LYS 91 - QE TYR 70 far 0 76 0 - 6.1-33.2 HB3 LEU 12 - QE TYR 70 far 0 100 0 - 7.3-12.5 HG2 LYS 68 - QE TYR 70 far 0 99 0 - 9.8-10.8 Violated in 17 structures by 0.19 A. Peak 4687 from aronoe.peaks (1.11, 6.80, 117.89 ppm; 3.03 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 66 + QE TYR 70 OK 97 97 100 100 1.8-2.1 5472=93, 4696/2.2=56...(14) QG2 THR 13 - QE TYR 70 far 0 100 0 - 7.1-11.2 HG3 LYS 14 - QE TYR 70 far 0 99 0 - 9.2-17.6 QG2 THR 38 - QE TYR 70 far 0 65 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 4688 from aronoe.peaks (1.04, 6.80, 117.89 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 66 + QE TYR 70 OK 100 100 100 100 4.1-4.3 2.1/4687=93, 4697/2.2=64...(12) Violated in 19 structures by 0.10 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 73 - QE TYR 70 poor 20 100 20 - 3.2-6.8 QD2 LEU 87 - QE TYR 70 lone 0 100 30 1 3.0-22.8 QD2 LEU 85 - QE TYR 70 far 0 100 0 - 6.6-21.3 QG2 VAL 47 - QE TYR 70 far 0 100 0 - 7.3-8.4 QG1 VAL 47 - QE TYR 70 far 0 89 0 - 7.4-8.7 Violated in 13 structures by 0.80 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 3.6-4.7 4699/2.2=75, 5709=70...(14) QD1 LEU 12 - QE TYR 70 far 0 87 0 - 6.0-9.6 QG1 VAL 20 - QE TYR 70 far 0 87 0 - 9.6-10.2 Violated in 11 structures by 0.17 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 2.2-3.7 5485=100, 4188/2.5=66...(16) HD3 PRO 19 - QD TYR 70 far 0 99 0 - 6.7-8.0 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 3.9-5.1 5320/2.5=90, 5321/2.5=89...(9) HA3 GLY 61 + QD TYR 70 OK 93 93 100 100 2.2-4.1 5166/4696=78...(10) Violated in 0 structures by 0.00 A. Peak 4693 from aronoe.peaks (1.76, 7.33, 132.80 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.73: QE MET 11 + QD TYR 70 OK 73 100 75 98 3.3-13.6 4247/2.2=58, 4246=55...(9) QB ALA 74 - QD TYR 70 poor 12 96 25 52 4.5-6.0 5597/2.5=32, 5646/4.5=14...(4) HB2 LEU 73 - QD TYR 70 far 5 97 5 - 4.4-6.3 HB2 LYS 91 - QD TYR 70 far 0 60 0 - 6.1-30.4 HB3 MET 48 - QD TYR 70 far 0 96 0 - 6.3-8.4 HB2 LYS 65 - QD TYR 70 far 0 73 0 - 7.3-8.5 HB3 LYS 65 - QD TYR 70 far 0 63 0 - 7.4-8.7 Violated in 11 structures by 0.87 A. Peak 4694 from aronoe.peaks (1.65, 7.33, 132.80 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.71: HB3 LEU 73 + QD TYR 70 OK 62 73 85 100 3.7-5.7 3.1/5707=72, 3.1/4699=69...(14) HG LEU 73 + QD TYR 70 OK 24 60 40 100 3.6-5.9 2.1/5707=86, 2.1/4699=84...(13) HD3 LYS 91 - QD TYR 70 far 0 97 0 - 7.5-31.3 HD2 LYS 91 - QD TYR 70 far 0 97 0 - 8.0-32.3 Violated in 10 structures by 0.08 A. Peak 4695 from aronoe.peaks (1.36, 7.33, 132.80 ppm; 4.06 A): 2 out of 9 assignments used, quality = 1.00: QB ALA 67 + QD TYR 70 OK 99 99 100 100 3.8-4.9 2.1/5485=76, ~4188=42...(17) QB ALA 69 + QD TYR 70 OK 77 78 100 99 3.3-4.2 3.6/847=59, 4686/2.2=56...(9) QB ALA 89 - QD TYR 70 lone 0 99 30 1 2.0-28.7 HG2 LYS 91 - QD TYR 70 far 0 96 0 - 5.6-31.4 HG3 LYS 91 - QD TYR 70 far 0 96 0 - 6.0-32.7 QB ALA 86 - QD TYR 70 far 0 78 0 - 6.0-22.9 HG2 LYS 68 - QD TYR 70 far 0 100 0 - 7.9-8.8 HB3 LEU 12 - QD TYR 70 far 0 95 0 - 7.9-13.1 HB2 LYS 64 - QD TYR 70 far 0 100 0 - 9.3-10.2 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 1.9-2.6 5471=88, 4687/2.2=67...(16) QG2 THR 13 - QD TYR 70 far 0 100 0 - 6.7-12.1 QG2 THR 38 - QD TYR 70 far 0 65 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 4697 from aronoe.peaks (1.03, 7.33, 132.80 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.97: QG2 VAL 66 + QD TYR 70 OK 97 97 100 100 4.5-5.0 2.1/4696=94, 5469=79...(16) Violated in 20 structures by 0.37 A. Peak 4698 from aronoe.peaks (0.82, 7.33, 132.80 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.22: QD2 LEU 73 + QD TYR 70 OK 22 87 25 100 2.0-6.0 5707=87, 2.1/5706=55...(12) QD2 LEU 87 - QD TYR 70 far 4 78 5 - 3.5-22.0 QG1 VAL 47 - QD TYR 70 far 0 100 0 - 6.1-7.2 QG2 VAL 47 - QD TYR 70 far 0 85 0 - 6.4-7.3 QD2 LEU 85 - QD TYR 70 far 0 92 0 - 6.8-20.7 HG3 LYS 68 - QD TYR 70 far 0 85 0 - 7.8-8.7 Violated in 16 structures by 1.42 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 2.6-3.9 5706=81, 2.1/5707=73...(16) QD1 LEU 12 - QD TYR 70 far 0 76 0 - 6.8-10.2 QG1 VAL 20 - QD TYR 70 far 0 76 0 - 8.2-9.0 QD1 LEU 23 - QD TYR 70 far 0 85 0 - 9.3-10.4 Violated in 1 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 1.9-2.2 4240=100, 3221/4709=49...(16) HA LEU 23 - QD PHE 80 far 0 94 0 - 4.3-5.3 HA ALA 72 - QD PHE 80 far 0 89 0 - 7.5-8.2 HA GLU 25 - QD PHE 80 far 0 63 0 - 9.0-10.0 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 = 0.72: HE3 LYS 26 + QD PHE 80 OK 50 100 50 99 4.3-6.0 4533=52, ~5889=52...(11) HE2 LYS 26 + QD PHE 80 OK 45 100 45 99 4.1-6.4 5889/2.5=74, 5884/2.5=65...(10) Violated in 6 structures by 0.07 A. Peak 4703 from aronoe.peaks (1.94, 7.20, 132.98 ppm; 4.64 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 76 + QD PHE 80 OK 100 100 100 100 4.1-4.7 2.9/4240=90, 3.1/4709=87...(27) HG3 PRO 81 - QD PHE 80 far 0 76 0 - 6.3-6.8 HB3 GLU 22 - QD PHE 80 far 0 100 0 - 6.6-9.0 HD2 LYS 78 - QD PHE 80 far 0 78 0 - 6.9-8.9 HB3 PRO 81 - QD PHE 80 far 0 65 0 - 7.1-7.6 HB2 GLU 77 - QD PHE 80 far 0 90 0 - 7.4-7.8 HG3 PRO 84 - QD PHE 80 far 0 99 0 - 9.3-12.4 HG2 PRO 19 - QD PHE 80 far 0 89 0 - 9.7-11.0 Violated in 1 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 3.4-4.3 2.1/4709=96, 2.1/4707=89...(20) HB2 ARG 27 - QD PHE 80 far 5 99 5 - 5.3-7.2 HD3 LYS 78 - QD PHE 80 far 0 100 0 - 7.6-9.0 QB ALA 74 - QD PHE 80 far 0 99 0 - 7.9-8.2 HB2 LEU 73 - QD PHE 80 far 0 63 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 4705 from aronoe.peaks (1.46, 7.20, 132.98 ppm; 4.20 A): 2 out of 3 assignments used, quality = 1.00: HB3 LEU 76 + QD PHE 80 OK 100 100 100 100 2.6-3.7 2.9/4240=81, 3.1/4709=77...(25) HG LEU 79 + QD PHE 80 OK 37 93 40 100 4.8-5.3 3.0/4706=67, 3.0/5861=59...(16) HG3 LYS 78 - QD PHE 80 far 0 100 0 - 6.7-8.7 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 2 assignments used, quality = 0.99: HB2 LEU 79 + QD PHE 80 OK 99 99 100 100 3.0-3.6 1.8/5861=63, 4724/2.2=58...(16) HB3 LEU 23 - QD PHE 80 far 0 100 0 - 5.0-6.5 Violated in 0 structures by 0.00 A. Peak 4707 from aronoe.peaks (0.90, 7.20, 132.98 ppm; 3.69 A): 1 out of 8 assignments used, quality = 0.86: QD1 LEU 76 + QD PHE 80 OK 86 90 95 100 3.9-4.6 2.1/4709=80, 2.1/4704=50...(19) HD3 LYS 26 - QD PHE 80 far 0 100 0 - 4.7-6.3 QB ALA 75 - QD PHE 80 far 0 63 0 - 4.7-5.2 QD2 LEU 23 - QD PHE 80 far 0 90 0 - 5.2-6.1 QD1 LEU 85 - QD PHE 80 far 0 99 0 - 5.4-14.4 QD1 LEU 87 - QD PHE 80 far 0 100 0 - 6.5-16.0 QD2 LEU 30 - QD PHE 80 far 0 63 0 - 6.7-7.4 HB3 LEU 30 - QD PHE 80 far 0 100 0 - 9.1-11.1 Violated in 20 structures by 0.44 A. Peak 4708 from aronoe.peaks (0.81, 7.20, 132.98 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 23 + QD PHE 80 OK 76 78 100 97 3.2-3.8 4483=78, 5874/2.2=56...(10) QD2 LEU 85 - QD PHE 80 far 0 65 0 - 4.8-15.6 QD2 LEU 79 - QD PHE 80 far 0 71 0 - 5.0-5.5 QD2 LEU 73 - QD PHE 80 far 0 57 0 - 6.2-9.6 Violated in 9 structures by 0.03 A. Peak 4709 from aronoe.peaks (0.71, 7.20, 132.98 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 76 + QD PHE 80 OK 100 100 100 100 1.8-2.2 5786=71, 2.1/4707=53...(19) QD1 LEU 79 - QD PHE 80 far 0 68 0 - 4.4-4.7 QG1 VAL 50 - QD PHE 80 far 0 93 0 - 7.5-8.3 QG2 VAL 20 - QD PHE 80 far 0 85 0 - 9.6-10.3 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 3.1-4.3 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 3.1-3.8 4240/2.2=86, 5774=74...(17) HA LEU 23 + QE PHE 80 OK 88 94 100 93 2.7-4.6 3.9/5874=55...(12) HA ALA 72 - QE PHE 80 far 0 88 0 - 6.9-8.1 HA GLU 25 - QE PHE 80 far 0 63 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 4712 from aronoe.peaks (0.35, 6.93, 128.25 ppm; 5.22 A): 2 out of 2 assignments used, quality = 0.93: HB3 LEU 79 + HZ PHE 80 OK 83 83 100 100 4.1-4.7 ~4724=81, 4710/4589=73...(11) HB3 LEU 79 + HZ PHE 57 OK 61 61 100 100 5.1-6.0 3.1/5872=93, 3.0/5865=83...(15) 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 2 assignments used, quality = 0.89: H PHE 80 + QD PHE 80 OK 89 89 100 100 2.9-3.3 4.4=79, 3.0/3424=74...(19) HD21 ASN 24 - QD PHE 80 far 0 73 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 4714 from aronoe.peaks (8.53, 7.20, 132.98 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.99: H LEU 76 + QD PHE 80 OK 98 98 100 100 4.5-4.8 3.0/4240=93, 873/4709=80...(17) H ASP 82 + QD PHE 80 OK 46 99 55 85 4.8-8.1 5924/3424=56...(4) Violated in 0 structures by 0.00 A. Peak 4715 from aronoe.peaks (8.21, 7.20, 132.98 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.93: H LEU 79 + QD PHE 80 OK 93 93 100 100 4.5-5.0 2.9/5859=78, 892/4706=75...(13) H GLU 22 - QD PHE 80 far 0 73 0 - 8.7-9.8 H LEU 87 - QD PHE 80 far 0 90 0 - 9.1-16.0 Violated in 1 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; 4.18 A): 1 out of 5 assignments used, quality = 0.94: HB2 PHE 80 + QE PHE 80 OK 94 94 100 100 4.4-4.5 4.4=83, 1.8/4718=76...(12) HD2 ARG 27 - QE PHE 80 far 4 85 5 - 4.3-6.5 HD3 PRO 81 - QE PHE 80 far 0 98 0 - 6.2-6.7 HD2 ARG 28 - QE PHE 80 far 0 100 0 - 7.5-11.6 HB2 PHE 57 - QE PHE 80 far 0 100 0 - 9.5-10.3 Violated in 20 structures by 0.26 A. Peak 4718 from aronoe.peaks (2.89, 7.03, 130.38 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.87: HB3 PHE 80 + QE PHE 80 OK 87 87 100 100 4.4-4.5 4.4=84, 1.8/4717=77...(13) HB2 ASP 53 - QE PHE 80 far 0 100 0 - 5.6-7.9 HE3 LYS 14 - QE PHE 80 far 0 87 0 - 9.1-26.0 HE2 LYS 14 - QE PHE 80 far 0 80 0 - 9.8-25.5 Violated in 20 structures by 0.20 A. Peak 4719 from aronoe.peaks (2.51, 7.03, 130.38 ppm; 4.35 A): 2 out of 2 assignments used, quality = 0.68: HE2 LYS 26 + QE PHE 80 OK 44 100 45 98 4.1-6.3 5889/4.4=45, 4.9/4723=44...(11) HE3 LYS 26 + QE PHE 80 OK 42 100 45 94 4.5-6.2 4.9/4723=44, 4533/2.2=37...(9) Violated in 16 structures by 0.28 A. Peak 4720 from aronoe.peaks (1.79, 7.03, 130.38 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 76 + QE PHE 80 OK 92 92 100 100 3.6-4.9 2.1/4727=85, 4704/2.2=66...(17) HB2 ARG 27 + QE PHE 80 OK 88 88 100 100 3.3-5.1 2.9/4722=66, 5901/2.2=54...(19) HD3 LYS 78 - QE PHE 80 far 0 98 0 - 8.2-9.7 HB3 ARG 28 - QE PHE 80 far 0 68 0 - 8.2-10.1 QB ALA 74 - QE PHE 80 far 0 88 0 - 8.2-9.0 HB2 ARG 28 - QE PHE 80 far 0 99 0 - 8.3-10.9 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 7 assignments used, quality = 0.92: HB3 LYS 26 + QE PHE 80 OK 74 76 100 98 2.1-2.8 1.8/4723=73, ~4738=41...(14) HG3 ARG 27 + QE PHE 80 OK 70 76 95 97 2.4-5.3 1.8/4722=62, ~4542=35...(13) HG LEU 79 - QE PHE 80 far 4 83 5 - 4.2-5.3 QB ALA 72 - QE PHE 80 far 0 100 0 - 6.0-7.4 HB2 LEU 85 - QE PHE 80 far 0 87 0 - 8.9-18.9 QB ALA 71 - QE PHE 80 far 0 71 0 - 9.4-10.3 HD3 LYS 17 - QE PHE 80 far 0 93 0 - 9.6-14.3 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 2.1-4.4 5130/5105=63...(16) Violated in 1 structures by 0.01 A. Peak 4723 from aronoe.peaks (1.30, 7.03, 130.38 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.97: HB2 LYS 26 + QE PHE 80 OK 97 100 100 97 2.4-3.3 4738/2.2=58, 4514=46...(11) HB VAL 50 - QE PHE 80 far 0 83 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 4724 from aronoe.peaks (1.24, 7.03, 130.38 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.96: HB2 LEU 79 + QE PHE 80 OK 96 96 100 100 3.2-3.6 1.8/4728=58, 4706/2.2=46...(21) HB3 LEU 23 - QE PHE 80 poor 17 85 20 - 4.2-5.7 QG2 THR 83 - QE PHE 80 far 0 63 0 - 6.4-11.0 Violated in 6 structures by 0.01 A. Peak 4725 from aronoe.peaks (0.92, 7.03, 130.38 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.52: QG1 VAL 52 + QE PHE 80 OK 52 76 75 92 3.6-4.5 5105=65, 4730/2.2=40...(10) HD3 LYS 26 - QE PHE 80 far 4 76 5 - 3.6-6.0 QD2 LEU 23 - QE PHE 80 far 0 99 0 - 4.3-5.3 QG2 VAL 52 - QE PHE 80 far 0 87 0 - 4.4-5.5 HB3 LEU 30 - QE PHE 80 far 0 76 0 - 7.1-9.2 QD1 LEU 87 - QE PHE 80 far 0 63 0 - 7.6-17.3 Violated in 20 structures by 0.65 A. Peak 4726 from aronoe.peaks (0.77, 7.03, 130.38 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.93: QD1 LEU 23 + QE PHE 80 OK 78 85 100 93 1.9-2.8 5874=69, 4483/2.2=47...(10) HG2 LYS 26 + QE PHE 80 OK 66 80 100 82 2.5-3.8 2.9/4723=39, 2.9/4721=20...(12) QD1 LEU 30 - QE PHE 80 far 5 100 5 - 4.0-5.3 QD2 LEU 79 - QE PHE 80 far 0 90 0 - 4.9-5.5 QD1 LEU 73 - QE PHE 80 far 0 99 0 - 8.5-10.3 QG1 VAL 20 - QE PHE 80 far 0 76 0 - 8.8-9.8 QD1 LEU 12 - QE PHE 80 far 0 76 0 - 8.9-15.4 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 1.9-2.9 4709/2.2=64, 5787=64...(22) QG1 VAL 50 - QE PHE 80 far 0 100 0 - 6.6-7.7 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 2.8-4.2 1.8/4724=88, 5862=68...(19) Violated in 2 structures by 0.00 A. Peak 4729 from aronoe.peaks (0.75, 6.93, 128.25 ppm; 3.50 A): 3 out of 8 assignments used, quality = 0.96: QD1 LEU 79 + HZ PHE 80 OK 80 92 90 97 3.3-5.2 5868/2.2=51, 5867=30...(16) QD1 LEU 79 + HZ PHE 57 OK 70 70 100 100 2.8-4.1 2.1/5872=69, 5866/2.2=65...(21) HG2 LYS 26 + HZ PHE 80 OK 26 100 30 88 4.1-5.3 2.9/4738=42, 4726/2.2=26...(9) QD1 LEU 30 - HZ PHE 80 far 4 87 5 - 3.9-6.1 QD1 LEU 30 - HZ PHE 57 far 0 65 0 - 7.3-8.4 QD1 LEU 73 - HZ PHE 57 far 0 53 0 - 8.2-11.5 QG2 VAL 20 - HZ PHE 80 far 0 78 0 - 9.8-12.1 QG1 VAL 20 - HZ PHE 80 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 4730 from aronoe.peaks (0.93, 6.93, 128.25 ppm; 3.88 A): 2 out of 9 assignments used, quality = 0.89: QG1 VAL 52 + HZ PHE 80 OK 84 87 100 97 3.4-4.7 4725/2.2=78, 5106=40...(13) QG2 VAL 52 + HZ PHE 57 OK 29 73 40 99 3.7-6.0 4664/2.2=62, 5104/3.8=48...(21) QG1 VAL 52 - HZ PHE 57 poor 13 65 20 - 4.6-5.8 QG2 VAL 52 - HZ PHE 80 far 0 95 0 - 5.0-6.4 QD2 LEU 23 - HZ PHE 80 far 0 95 0 - 5.3-7.1 HD3 LYS 26 - HZ PHE 80 far 0 63 0 - 5.4-7.2 QD2 LEU 23 - HZ PHE 57 far 0 73 0 - 5.8-7.2 HB3 LEU 30 - HZ PHE 80 far 0 63 0 - 7.3-10.2 HB3 LEU 30 - HZ PHE 57 far 0 45 0 - 8.8-11.5 Violated in 8 structures by 0.09 A. Peak 4731 from aronoe.peaks (1.25, 6.93, 128.25 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 79 + HZ PHE 80 OK 100 100 100 100 3.7-4.7 4724/2.2=85...(12) HB2 LEU 79 + HZ PHE 57 OK 41 82 50 100 5.0-5.7 3.1/5872=82, 3.0/5865=69...(16) HB3 LEU 23 - HZ PHE 80 far 0 99 0 - 5.7-7.9 HG3 LYS 56 - HZ PHE 57 far 0 45 0 - 7.6-9.6 HB3 LEU 23 - HZ PHE 57 far 0 79 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 4732 from aronoe.peaks (1.47, 6.93, 128.25 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.92: HG LEU 79 + HZ PHE 57 OK 82 82 100 100 2.7-4.8 2.1/5872=80, 5865=79...(16) HG3 LYS 78 + HZ PHE 57 OK 58 69 85 100 2.1-5.2 1.8/5826=75, 2.8/5825=52...(26) HG LEU 79 - HZ PHE 80 far 5 100 5 - 4.6-6.6 HB3 LEU 76 - HZ PHE 80 far 0 97 0 - 6.5-7.7 HB2 LYS 56 - HZ PHE 57 far 0 43 0 - 7.3-8.5 QB ALA 72 - HZ PHE 80 far 0 81 0 - 7.3-9.5 HG3 LYS 78 - HZ PHE 80 far 0 90 0 - 8.3-11.5 QB ALA 72 - HZ PHE 57 far 0 59 0 - 8.4-9.0 HB3 LEU 76 - HZ PHE 57 far 0 77 0 - 9.0-9.7 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 7 assignments used, quality = 0.92: HB3 GLN 55 + HZ PHE 57 OK 82 82 100 100 2.3-4.3 5189/2.2=66, 1.8/5185=58...(17) HB2 ARG 27 + HZ PHE 80 OK 58 60 100 96 2.2-4.5 2.9/4542=46, ~4722=33...(14) QB ALA 74 - HZ PHE 57 far 0 43 0 - 5.3-6.5 HB3 ARG 28 - HZ PHE 80 far 0 83 0 - 7.8-9.9 HB2 ARG 27 - HZ PHE 57 far 0 43 0 - 8.0-9.6 HB3 GLN 55 - HZ PHE 80 far 0 100 0 - 9.4-11.4 QB ALA 74 - HZ PHE 80 far 0 60 0 - 9.7-11.2 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 2.2-5.1 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 2.3-3.8 5443=93, 4677/4690=75...(20) Violated in 0 structures by 0.00 A. Peak 4736 from aronoe.peaks (3.10, 6.93, 127.99 ppm; 5.01 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 78 + HZ PHE 57 OK 98 98 100 100 2.6-5.7 3.5/5826=79, 2.9/5829=78...(16) HE2 LYS 78 + HZ PHE 57 OK 84 99 85 100 2.2-6.3 3.5/5826=79, 2.9/5829=78...(16) HE3 LYS 78 - HZ PHE 80 far 0 77 0 - 8.5-12.1 HE2 LYS 78 - HZ PHE 80 far 0 78 0 - 9.3-12.8 Violated in 4 structures by 0.02 A. Peak 4738 from aronoe.peaks (1.29, 6.93, 128.25 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: HB2 LYS 26 + HZ PHE 80 OK 93 95 100 99 2.3-3.5 4723/2.2=76, 4515=50...(10) HG3 LYS 56 - HZ PHE 57 far 0 69 0 - 7.6-9.6 HB VAL 50 - HZ PHE 57 far 0 43 0 - 9.2-10.1 HB2 LYS 26 - HZ PHE 57 far 0 73 0 - 10.0-11.3 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 2 assignments used, quality = 0.97: HE2 LYS 68 + QD TYR 32 OK 97 97 100 100 2.8-4.4 5569=97, 1.8/5567=92...(25) HG2 GLU 33 - QD TYR 32 far 0 100 0 - 5.8-7.9 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 = 0.98: HE3 LYS 44 + QE PHE 46 OK 83 98 85 99 2.0-9.7 4640/2.2=68, ~4643=44...(13) HE3 LYS 64 + QE PHE 46 OK 70 83 85 99 2.2-6.4 3.0/5444=59, 3.0/5446=42...(15) HE2 LYS 64 + QE PHE 46 OK 58 78 75 99 3.4-6.7 3.0/5444=59, 3.0/5446=42...(15) Violated in 0 structures by 0.00 A. Peak 4741 from aronoe.peaks (1.36, 7.34, 131.20 ppm; 4.73 A): 3 out of 5 assignments used, quality = 0.98: HG2 LYS 44 + QE PHE 46 OK 87 97 90 100 1.9-10.2 ~4645=53, 1.8/4638=48...(19) HB2 LYS 64 + QE PHE 46 OK 65 100 65 99 2.7-6.8 3.8/5444=52, ~5443=43...(13) QB ALA 67 + QE PHE 46 OK 56 96 60 97 5.1-6.1 5488/2.2=70, 4821/4.4=58...(6) HG2 LYS 68 - QE PHE 46 far 0 98 0 - 7.7-10.8 QB ALA 69 - QE PHE 46 far 0 68 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 4742 from aronoe.peaks (1.49, 7.01, 131.21 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.86: HG2 GLU 37 + QD PHE 46 OK 86 96 100 90 2.7-4.9 3.0/4633=37...(9) HB2 ARG 45 - QD PHE 46 lone 1 86 55 2 4.5-6.0 HG LEU 34 - QD PHE 46 far 0 73 0 - 5.4-6.2 QB ALA 71 - QD PHE 46 far 0 60 0 - 8.0-8.9 Violated in 9 structures by 0.12 A. Peak 4743 from aronoe.peaks (1.43, 6.93, 128.25 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.93: HG2 ARG 27 + HZ PHE 80 OK 87 89 100 98 2.0-3.4 4542=49, 1.8/4744=34...(14) HG3 LYS 78 + HZ PHE 57 OK 49 57 85 100 2.1-5.2 1.8/5826=78, 2.8/5825=55...(26) HB3 LEU 76 - HZ PHE 80 far 0 63 0 - 6.5-7.7 HG3 LYS 78 - HZ PHE 80 far 0 78 0 - 8.3-11.5 HG2 ARG 27 - HZ PHE 57 far 0 67 0 - 8.5-9.9 HB3 LEU 76 - HZ PHE 57 far 0 45 0 - 9.0-9.7 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 8 assignments used, quality = 0.91: HG3 ARG 27 + HZ PHE 80 OK 70 71 100 99 2.2-4.3 1.8/4542=63, ~4722=50...(12) HB3 LYS 26 + HZ PHE 80 OK 70 71 100 99 2.4-3.6 1.8/4738=78, ~4723=56...(11) HG LEU 30 - HZ PHE 80 far 0 100 0 - 6.4-8.3 HG3 ARG 27 - HZ PHE 57 far 0 51 0 - 7.1-9.9 HD2 LYS 56 - HZ PHE 57 far 0 76 0 - 7.3-9.6 QB ALA 71 - HZ PHE 57 far 0 55 0 - 8.1-8.6 HB3 LEU 87 - HZ PHE 57 far 0 76 0 - 8.8-24.3 HB3 LYS 26 - HZ PHE 57 far 0 51 0 - 9.7-10.9 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 2.5/4589=100...(7) HD2 ARG 27 + HZ PHE 80 OK 93 93 100 100 4.6-5.8 3.0/4542=84, 2.9/5996=77...(13) HB2 PHE 57 + HZ PHE 57 OK 81 81 100 100 5.8-5.8 5.8=95, 2.5/4574=65...(5) HD2 ARG 28 - HZ PHE 80 far 0 98 0 - 7.1-11.6 HD3 PRO 81 - HZ PHE 57 far 0 72 0 - 7.3-9.7 HD3 PRO 81 - HZ PHE 80 far 0 93 0 - 7.9-8.2 HD2 ARG 27 - HZ PHE 57 far 0 72 0 - 8.2-10.5 HB2 PHE 80 - HZ PHE 57 far 0 79 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.958 Average number of used assignments : 1.433 Average rank of reference assignment: 1.083 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 5.32 A Atom Residue Shift Peaks Used Expect Peaks: selected : 6010 in nnoeabs.peaks : 1366 in cnoeabs.peaks : 4435 in aronoe.peaks : 209 assigned : 5945 unassigned : 65 without assignment possibility : 12 with violation below 0.5 A : 6 with violation between 0.5 and 3.0 A : 34 with violation above 3.0 A : 13 in nnoeabs.peaks : 13 in cnoeabs.peaks : 45 in aronoe.peaks : 7 with diagonal assignment : 584 Cross peaks: with off-diagonal assignment : 5361 with unique assignment : 3575 with short-range assignment |i-j|<=1: 3729 with medium-range assignment 1<|i-j|<5 : 641 with long-range assignment |i-j|>=5: 991 Comparison with reference assignment: Cross peaks with reference assignment : 3587 with identical reference assignment : 2294 with compatible reference assignment : 3449 with incompatible reference assignment : 46 with additional reference assignment : 3 with additional assignment : 1866